property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_5804237233135098021525670
|
5804237233135098021525670884169335322038872986851366088385119305858304132799155230273851297939027304303188565598396489105583243319306632617448238268855660
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -238.506645
|
[
[
0.22524688,
-0.21259214,
-0.23192335
],
[
-0.04289426,
0.06420507,
0.00360569
],
[
0.064339,
0.08916856,
0.01310439
],
[
-0.02257706,
-0.00799683,
-0.00443716
],
[
0.03097881,
0.02505022,
-0.32474599
],
[
-0.08256333,
0.19704639,
-0.16838789
],
[
-0.02475038,
0.07149687,
0.03941246
],
[
-0.04604275,
-0.11584737,
0.0220545
],
[
-0.07074849,
0.00482225,
0.01639406
],
[
0.16354116,
-0.04895459,
-0.01551953
],
[
-0.02031957,
0.02707449,
0.24387913
],
[
-0.10204642,
-0.00591382,
0.17507444
],
[
-0.03550745,
-0.18475148,
-0.15261391
],
[
0.04593402,
-0.40105054,
-0.21059635
],
[
-0.02149788,
0.03920713,
0.13165853
],
[
-0.10630199,
-0.0159105,
-0.01699019
],
[
-0.00899537,
0.1245246,
-0.11704313
],
[
-0.03873697,
-0.16662102,
-0.09362115
],
[
0.04152894,
-0.03071845,
-0.23714195
],
[
-0.14435905,
0.04616621,
-0.04259146
],
[
0.01292257,
-0.08886933,
0.11279731
],
[
0.08562952,
-0.25661505,
0.31271409
],
[
0.01473165,
0.19392198,
0.26738695
],
[
-0.15907648,
-0.18189125,
-0.04299254
],
[
0.87711815,
1.01945611,
0.55671931
],
[
0.26858104,
0.2536883,
0.09226768
],
[
0.20329548,
-0.00284572,
-0.18398978
],
[
0.13446958,
-0.24604549,
0.10229383
],
[
0.19638187,
0.26129682,
0.060357
],
[
-0.07407003,
-0.21336263,
0.14781452
],
[
-0.08652213,
0.02169244,
0.216805
],
[
-0.1549713,
-0.06360521,
-0.21047304
],
[
-0.34355662,
0.47153743,
-0.15689231
],
[
-0.2321304,
-0.21891769,
-0.05942391
],
[
-0.54703072,
-0.44784579,
-0.24495525
]
] |
[
[
-0.005951699841456081,
-0.0003145615617261665,
-0.003111575044398501
],
[
-0.0003145615617261665,
-0.013832767787445173,
0.004164281037048572
],
[
-0.003111575044398501,
0.004164281037048572,
-0.011733079209839884
]
] | false
| null | null | null | null | null | 1.455529
| 0.289734
| null |
CO_5996414139826883317447924
|
5996414139826883317447924205797209552691722478618264823607443679912660070652327418779319997860212575319871802007180678981560318662606232337403435299800204
|
11365905177800152923260151462814070665729405390585900019473872793366620335575539949615621506451709559270099533356953113177395791553157574401182116442269276
|
[
[
7.98990576,
0,
0
],
[
0.63702318,
7.21360922,
0
],
[
1.22580057,
0.50439732,
5.88755988
]
] |
[
[
5.185595938213487,
7.201805528745446,
1.673610782996135
],
[
5.933913924105758,
3.1072408532793134,
3.940241501484162
],
[
5.287491692481487,
4.778088372053203,
2.2383365775947173
],
[
5.947267440492729,
3.125218479609712,
0.504673684707762
],
[
2.8010384206758108,
5.292079649029545,
0.46630863713731685
],
[
2.322842207680029,
4.15667944812741,
5.570780015034595
],
[
3.459387229897543,
1.822690562406774,
0.0099138265795368
],
[
3.5010804902509594,
3.827089849918579,
1.713959702743745
],
[
7.604267904897105,
6.809178737493601,
3.5250657920242565
],
[
6.314028595122735,
1.2448408210748136,
5.249411798027908
],
[
1.979233109907831,
6.275019166734759,
1.849025566319238
],
[
3.065475754777601,
0.694319134283188,
2.612254681315134
],
[
4.08122065939483,
0.4602790466338662,
4.873149150212077
],
[
6.911814414339146,
3.117482460411301,
3.4626516519851784
],
[
7.44533027985698,
5.1073715193212115,
4.847814921172839
],
[
5.473100957049312,
6.474297402765687,
0.9148802347533493
],
[
5.529422634697646,
5.116493641859741,
1.2309842078445312
],
[
5.898369878546821,
4.18619547431085,
0.2595152202997716
],
[
3.583509385825203,
5.904814055522243,
5.36454097083535
],
[
2.630671637612697,
4.983304371047805,
4.93226060466087
],
[
2.6487462688792482,
2.1231232176058343,
0.666328710710916
],
[
2.6528440005152234,
3.1671006200017517,
1.5561378903516625
],
[
1.4054708348669671,
3.261585222714835,
2.241750008186345
],
[
8.488597531944729,
2.273025538734987,
1.8601625334638452
],
[
7.168313299341724,
2.1091424448649607,
2.444384276097862
],
[
7.804468946999148,
4.09533272727681,
3.8211864448731374
],
[
7.377525021899228,
6.473692745115846,
4.53628299158207
],
[
7.0063559372444875,
7.400992422474073,
5.507245825603945
],
[
2.054416033755569,
5.1286437043958335,
3.669092109607918
],
[
2.4411314664242876,
6.176907511906605,
2.8310730859539865
],
[
3.403580842577938,
7.087853492917599,
3.264496639630366
],
[
3.972028308298413,
6.956562554094925,
4.533031645513939
],
[
1.1700305078091255,
1.2443372950624387,
0.6491447485647589
],
[
1.0637884489961178,
4.187075693809527,
3.2198088826291897
],
[
6.365390972261088,
1.2225209405085613,
2.1139671739336094
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_0"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
3150838315804513031975470457504661798384408454649848104437979951509487745207391539267142442246782920924669809820501845503763614278159229891867927981986133
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_1187442041647840785033131
|
11874420416478407850331314256738625244624148316437342093061939446299609544165486973038571562426219331611119003698147048564365062513769726713662263381576394
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -238.331116
|
[
[
0.08493113,
0.13998295,
0.11381128
],
[
0.2850891,
-0.08821266,
-0.24801098
],
[
0.12731273,
0.21987446,
-0.32694655
],
[
-0.00920618,
0.01667787,
-0.01308217
],
[
0.02196097,
0.0385972,
-0.39123681
],
[
-0.10167795,
0.13780947,
-0.12475771
],
[
-0.06609768,
0.04067862,
0.05658073
],
[
-0.04371318,
-0.18887247,
0.03249982
],
[
-0.01613062,
0.06666913,
-0.16162644
],
[
0.17617208,
-0.5861184,
0.16156371
],
[
-0.00705544,
-0.03371104,
0.3095285
],
[
-0.16875888,
-0.20085635,
0.31463262
],
[
-0.15534081,
-0.28503509,
-0.20885479
],
[
0.50807241,
1.68420173,
1.28591415
],
[
0.15402912,
0.11506466,
-0.28251672
],
[
0.18070223,
-0.55916874,
-0.45937794
],
[
-0.03226143,
-0.27465073,
-0.01591415
],
[
-0.13786475,
0.41880368,
0.11323828
],
[
-0.19266686,
-0.150259,
-0.25505229
],
[
0.25434515,
0.37879316,
-0.02898345
],
[
-0.20750985,
0.16478354,
0.35078029
],
[
-0.10588134,
-0.15714462,
0.2100251
],
[
-0.09866379,
-0.96989349,
-0.59065734
],
[
0.94482975,
1.06770253,
0.38828929
],
[
-2.77634711,
-3.5933544,
-1.59933585
],
[
-0.92678062,
-0.76957529,
-0.10892573
],
[
-0.05247513,
-0.2766548,
0.68081665
],
[
0.10985191,
0.2540956,
-0.33641519
],
[
-0.54044131,
-0.63130882,
-0.04281912
],
[
0.28721036,
0.49171335,
-0.03261432
],
[
-0.42478795,
-0.11959316,
-0.37538056
],
[
0.13469374,
-0.06168786,
0.29894017
],
[
-0.18300885,
0.20790918,
-0.1739547
],
[
0.65194136,
0.82043656,
0.49296201
],
[
2.32552771,
2.68230325,
0.96688021
]
] |
[
[
0.007585617685478089,
0.012372345409772691,
0.00160264210990539
],
[
0.012372345409772691,
0.006368003943850833,
0.0060704385669687584
],
[
0.00160264210990539,
0.0060704385669687584,
-0.006032698133601426
]
] | false
| null | null | null | null | null | 4.814372
| 0.761834
| null |
CO_1056726974616847600193217
|
10567269746168476001932173016942901496632473997076498945355151258486933313447351593063128115900062619139025958752663464465317797646960199419465028759458884
|
1676299935826850775916742942290625691366487842295619554263369844227979353475530799461264508531939273519020116296614782066029153119758518598549810637639399
|
[
[
8.01214784,
0.00117555,
0.01162825
],
[
0.63985784,
7.26037471,
-0.01312318
],
[
1.2378557,
0.49637362,
5.92067165
]
] |
[
[
5.214405708818067,
7.235605118392726,
1.6651008010473558
],
[
5.954549926863517,
3.1236598558939934,
3.9646148669335415
],
[
5.309285491703601,
4.809749448510053,
2.24964079211029
],
[
5.963924995360586,
3.14494251929407,
0.5097955194264916
],
[
2.8117691840867938,
5.327070084876702,
0.44688381753040474
],
[
2.3340230594476017,
4.182647061795149,
5.588443842854821
],
[
3.4681058908432645,
1.8384405970580555,
0.0133560801352515
],
[
3.5116575575108335,
3.84340039243119,
1.722084356244267
],
[
7.628147115122022,
6.847718774512294,
3.54300517360043
],
[
6.347338602828189,
1.2412250009788877,
5.284247786775714
],
[
1.9873913898721673,
6.313599618026843,
1.8616571022515709
],
[
3.07298883408073,
0.6938700315367395,
2.6381852557324232
],
[
4.098012031858935,
0.4454093376332903,
4.897547524876079
],
[
6.938757940915435,
3.112472240297557,
3.4754668350746214
],
[
7.472832734638116,
5.1339602645581035,
4.88168819272625
],
[
5.485476997562795,
6.51443746197171,
0.9144259371777589
],
[
5.54691711705442,
5.154070272162823,
1.2301316260542958
],
[
5.913901495306233,
4.205560591636324,
0.2568416837390855
],
[
3.604153387541192,
5.931627458567603,
5.376197831745418
],
[
2.6389199833175097,
5.008570973176627,
4.951370186414159
],
[
2.6580343062795677,
2.1316260771956843,
0.6751857926102717
],
[
2.667122250935588,
3.1724623249133925,
1.5775690224330208
],
[
1.4138586320239295,
3.2879188044480907,
2.2626982670481963
],
[
8.507569548606154,
2.2765289148371974,
1.8762181035239154
],
[
7.234614741252353,
2.1685355007800227,
2.4910940350319573
],
[
7.845360030828722,
4.127845916592089,
3.850009033819266
],
[
7.415438716302404,
6.507707788275525,
4.550395148286226
],
[
7.041474665978536,
7.4272253508367445,
5.538245027877042
],
[
2.075735944313398,
5.167664550848528,
3.6851452426896696
],
[
2.4493816754720115,
6.201342549200299,
2.845316301802864
],
[
3.4146792670802553,
7.12888622417976,
3.284068457977376
],
[
3.983193925212097,
6.990256731292458,
4.539925085612349
],
[
1.1577875237944975,
1.2742036168246964,
0.644307451481758
],
[
1.060816323007402,
4.197425444989081,
3.227993415061785
],
[
6.359883154671302,
1.2055237722117225,
2.1205727408839934
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_1"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
2164779484661347006588816657984806227122485311616969711012217498090292141863091771712438880403932212165391000003095669691476149733784862543847133338683832
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_4613807739548362526096149
|
4613807739548362526096149618720674795636551385009045982492641005596954890743728187945393367704674119954216549159896626503174964161862572554252525399848887
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -238.551549
|
[
[
0.18389099,
-0.11035211,
-0.13197275
],
[
0.05618582,
0.01922481,
-0.07226078
],
[
0.08412481,
0.1287585,
-0.09075077
],
[
-0.01840334,
-0.00090442,
-0.0065264
],
[
0.0286441,
0.02891945,
-0.34397907
],
[
-0.0883274,
0.17861602,
-0.15459121
],
[
-0.03728693,
0.0618906,
0.04459958
],
[
-0.04488289,
-0.13704952,
0.02501522
],
[
-0.05426437,
0.02374707,
-0.0363362
],
[
0.16802375,
-0.21596268,
0.03855629
],
[
-0.01671124,
0.00967751,
0.2625364
],
[
-0.12225328,
-0.06496031,
0.21699993
],
[
-0.07102626,
-0.21493278,
-0.16938492
],
[
0.23057948,
0.2039146,
0.19708193
],
[
0.02940968,
0.06344224,
0.0072809
],
[
-0.0220223,
-0.17561206,
-0.14504773
],
[
-0.01588868,
0.00145934,
-0.08647624
],
[
-0.06942429,
0.01030913,
-0.0295549
],
[
-0.02841428,
-0.06739187,
-0.24223281
],
[
-0.02437366,
0.14597301,
-0.03737673
],
[
-0.05445128,
-0.0121267,
0.1847753
],
[
0.02728817,
-0.2268902,
0.28197951
],
[
-0.03471318,
-0.16208305,
0.01293113
],
[
0.1645609,
0.20697118,
0.10230115
],
[
-0.48629848,
-0.61916312,
-0.15968746
],
[
-0.11043527,
-0.08110344,
0.01656981
],
[
0.12716344,
-0.08666391,
0.07432304
],
[
0.12667031,
-0.08932477,
-0.03196158
],
[
-0.0393848,
-0.0182908,
0.01956711
],
[
0.03639788,
-0.00177865,
0.09630131
],
[
-0.18985802,
-0.02212573,
0.0389328
],
[
-0.0695205,
-0.06189346,
-0.05922342
],
[
-0.29713207,
0.39025859,
-0.16042932
],
[
0.04628175,
0.10177649,
0.11091066
],
[
0.58585142,
0.79367101,
0.22713025
]
] |
[
[
-0.0010781016509512657,
0.004153795907143473,
-0.001575207993448209
],
[
0.004153795907143473,
-0.0068299184608848346,
0.005155643524417106
],
[
-0.001575207993448209,
0.005155643524417106,
-0.0097141429527468
]
] | false
| null | null | null | null | null | 1.012286
| 0.233571
| null |
CO_5705411727240601322786595
|
57054117272406013227865959110899625192692433487982433073381604031926118234264126629289321184904063324469157170172000144716825427086912217823255840676165
|
1001712856228429057221439553710944772223934761649025469180663969548910387889378603452455696341669328746888377424633812188970555960337621241185702834002573
|
[
[
7.99650492,
0.00034878,
0.00345007
],
[
0.63786421,
7.2274844,
-0.00389361
],
[
1.22937729,
0.50201671,
5.89738404
]
] |
[
[
5.194149886139995,
7.211812625133422,
1.6710732574973333
],
[
5.940034108281447,
3.112121779084684,
3.9474690380543684
],
[
5.293962842294346,
4.7874954256424,
2.241690304227119
],
[
5.952208030380481,
3.131069473323931,
0.5061923691009396
],
[
2.8042131336347285,
5.302480049788266,
0.4605029904170688
],
[
2.3261489598672465,
4.164421667495667,
5.575986996370509
],
[
3.4619740667821803,
1.8273726396332308,
0.0109360973092366
],
[
3.5042159765801704,
3.831910200994198,
1.7163768428351942
],
[
7.611348653065727,
6.820613210645299,
3.5303878358958114
],
[
6.323921711534647,
1.2437618106611366,
5.259753364132677
],
[
1.9816608099331343,
6.28645876013393,
1.8528031195813977
],
[
3.0677040851139656,
0.6941765836898666,
2.619967755466273
],
[
4.086194276599466,
0.4558458046980496,
4.880375461318205
],
[
6.919802841674312,
3.115944293792795,
3.4664465137749523
],
[
7.453493464264809,
5.115260162357039,
4.857879590178449
],
[
5.47676521694559,
6.486204843261498,
0.9147402916564498
],
[
5.534608973356237,
5.127666962420079,
1.2307099975916347
],
[
5.902971715928492,
4.191919635009108,
0.258716133753356
],
[
3.589628876645433,
5.912775841482004,
5.36797150358563
],
[
2.6331080455952467,
4.990809434718008,
4.937917755551653
],
[
2.6515064034632183,
2.125627180804456,
0.6689757675545596
],
[
2.6570958246774046,
3.1686380412260973,
1.5625518348146747
],
[
1.4079703780336317,
3.2694158403424014,
2.247991639053619
],
[
8.494213807561808,
2.2740384978871098,
1.8649234971679083
],
[
7.188065568095377,
2.126898001852847,
2.4582987350473813
],
[
7.816623077984414,
4.105014856114275,
3.8297476585019763
],
[
7.388780993088699,
6.48379365856723,
4.540453229526259
],
[
7.016787088473421,
7.4087337024170115,
5.516472432494029
],
[
2.060757553111624,
5.140259015156884,
3.6738576026728778
],
[
2.4435786831164577,
6.184117511593588,
2.835325474789819
],
[
3.4068755788444607,
7.100020843677862,
3.2703277445321
],
[
3.9753233394277596,
6.966558895891136,
4.535047143132825
],
[
1.1663715269169512,
1.253276821496069,
0.6476556084410653
],
[
1.0628883883126257,
4.190114749697298,
3.2222315198597182
],
[
6.363710607917752,
1.2174186265005782,
2.115896931033046
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_2"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
10218459381009217614481039327557946217309631549738384489053899930998621675897790626903595070696535998398663719278059106435196855216610439394189160481019461
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_4118282017392225377855884
|
4118282017392225377855884826898490108005867803895848713533199267524008796425112656092585719030099208991721042051414248509688654651777880240969561381664251
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -238.66732
|
[
[
0.08230999,
0.04129137,
0.0239507
],
[
0.27592059,
0.00067641,
-0.15880299
],
[
0.12029555,
0.22037333,
-0.33340984
],
[
-0.01832497,
0.18614054,
-0.09898195
],
[
0.01615431,
0.03998473,
-0.39503135
],
[
-0.0815419,
0.15610845,
-0.1307254
],
[
-0.17093221,
0.08950475,
0.14310166
],
[
0.00431352,
-0.13733812,
0.08246005
],
[
-0.03409635,
-0.10613953,
0.1503625
],
[
0.16148951,
-0.44841949,
0.14086054
],
[
-0.02273149,
-0.04477262,
0.25139857
],
[
-0.16257409,
-0.14482996,
0.26340426
],
[
-0.0149442,
-0.13315024,
-0.12027609
],
[
-0.11547845,
0.37386577,
0.48224265
],
[
0.05507515,
-0.13849649,
-0.1063355
],
[
0.20353336,
-0.23892407,
-0.40430026
],
[
-0.03035732,
-0.26106229,
-0.01391773
],
[
-0.02727387,
0.31153459,
-0.06067342
],
[
0.08007126,
0.14346276,
-0.07126878
],
[
-0.05928737,
0.080596,
-0.2546585
],
[
-0.05390028,
0.00141689,
0.08780728
],
[
-0.0415722,
-0.07731356,
0.11805907
],
[
0.04221391,
-0.17073331,
0.06309318
],
[
-0.0272336,
0.34107129,
0.23696444
],
[
0.0391037,
-0.11382214,
-0.17027808
],
[
-0.21343172,
-0.16679792,
0.02882271
],
[
-0.01920948,
-0.11056753,
0.25409266
],
[
0.05606628,
0.04690019,
-0.07808931
],
[
-0.32120794,
-0.3631079,
-0.0139511
],
[
-0.02135707,
0.11820172,
0.01721028
],
[
-0.0760742,
0.00505305,
-0.02207314
],
[
-0.06225133,
-0.15771451,
0.03639964
],
[
-0.04991755,
0.13300236,
-0.16297618
],
[
0.43770506,
0.33148376,
0.15203242
],
[
0.04944543,
0.19252173,
0.06348703
]
] |
[
[
-0.0011895970926403372,
0.002054884996609233,
-0.0031613487703190434
],
[
0.002054884996609233,
-0.001960646503774024,
0.0008692185380314845
],
[
-0.0031613487703190434,
0.0008692185380314845,
-0.0021032199735366405
]
] | false
| null | null | null | null | null | 0.621022
| 0.269856
| null |
CO_6290466498037634830691966
|
6290466498037634830691966972991714596200927886256406036599283644344602744479401267463329302322403595130029469373197102628734728875439227590382591299881388
|
12084575329243420452069031001972450314266700574788660860112491291444059928370832127752721310342193200326617277537130996464289007547895492286392045518569764
|
[
[
8.01190535,
-0.01214797,
0.01471718
],
[
0.62779958,
7.27118887,
-0.02532624
],
[
1.23925322,
0.4850022,
5.93762798
]
] |
[
[
5.2085761904404855,
7.233087193776306,
1.656066714029056
],
[
5.953320681885306,
3.112376858050766,
3.9701727240268134
],
[
5.304909255269363,
4.809501645072952,
2.2462102450973784
],
[
5.95815407820879,
3.1393288869784426,
0.5079553694868563
],
[
2.8039153717099485,
5.331367156149979,
0.428663405617317
],
[
2.3261908841853702,
4.181816133572941,
5.593522271784807
],
[
3.4636382429684254,
1.8376215312941013,
0.013075879850622002
],
[
3.5043846234071117,
3.836210864648972,
1.7227609859455635
],
[
7.616265008929457,
6.8411099181753325,
3.5429630773179404
],
[
6.352656284279375,
1.2152286627083486,
5.301755890206501
],
[
1.977077884032831,
6.317568910139591,
1.8658760902690488
],
[
3.0686077125565077,
0.6827573885988723,
2.653379891319545
],
[
4.096407034619198,
0.4236579428986913,
4.90699526794031
],
[
6.943709475915501,
3.111520430353972,
3.492672933017209
],
[
7.467322034191196,
5.123859868517677,
4.889309702026039
],
[
5.474806758861258,
6.507374863621197,
0.9022896925597135
],
[
5.538093330887479,
5.1502677732850906,
1.2244247697780366
],
[
5.904324835488572,
4.203903320538263,
0.25218901082649164
],
[
3.594763863649979,
5.923659906415636,
5.375153725047524
],
[
2.6325632505549663,
5.009499481289185,
4.957095957728252
],
[
2.6523748250943107,
2.129717140637512,
0.6811937464013392
],
[
2.662851346900998,
3.1632220347192694,
1.5868778326009845
],
[
1.407721916247562,
3.278927857703106,
2.262681260991884
],
[
8.512185131541868,
2.2727582032919265,
1.8855661378589643
],
[
7.205119105335941,
2.122588400492057,
2.486586497172265
],
[
7.83315029193612,
4.109680268587188,
3.8571735610695916
],
[
7.409730854424079,
6.494710592654266,
4.559929005084145
],
[
7.035151182610753,
7.416464559538445,
5.542367406079699
],
[
2.0653697454090687,
5.163559139682504,
3.6882164376411186
],
[
2.442183396129301,
6.2041147977264695,
2.8467574378284963
],
[
3.3969863652168493,
7.12816623953711,
3.282675215098001
],
[
3.9716095897739847,
6.985276712814325,
4.542026370079098
],
[
1.1464897593647894,
1.2855305452764927,
0.6390547358755633
],
[
1.0587664545628432,
4.202847562139212,
3.235660908012732
],
[
6.386579976457733,
1.22914281454913,
2.138281868155444
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_3"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
8033143323268958379354883656711430264051014930446244110913798243356065640860268733190095049230644629972479517153093020332996796450363336867788024224470097
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_6509818187604525708955180
|
6509818187604525708955180857822506822074054173651957156477165240794088602239557214020998845310859988703432021275099518277326287798652375621077133082778448
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -238.693487
|
[
[
0.01077922,
0.15430233,
0.13967168
],
[
0.4338799,
-0.01413785,
-0.21862743
],
[
0.1430397,
0.2857071,
-0.50840668
],
[
-0.01940238,
0.32178007,
-0.16701289
],
[
0.00731025,
0.04865882,
-0.4337443
],
[
-0.07860565,
0.14002591,
-0.11467898
],
[
-0.26827571,
0.11023764,
0.21695467
],
[
0.03658161,
-0.14386751,
0.12480219
],
[
-0.01699609,
-0.20303048,
0.29067856
],
[
0.1562733,
-0.61325883,
0.21514564
],
[
-0.0263838,
-0.08894259,
0.2474268
],
[
-0.19255186,
-0.20258999,
0.2978346
],
[
0.02695115,
-0.07312682,
-0.08480024
],
[
-0.36525322,
0.50345656,
0.69300991
],
[
0.07465762,
-0.28811633,
-0.19262453
],
[
0.36704456,
-0.28853228,
-0.59304811
],
[
-0.03941766,
-0.45141659,
0.0388076
],
[
0.00397955,
0.5314514,
-0.081617
],
[
0.16119542,
0.3005502,
0.05080846
],
[
-0.08892777,
0.03314677,
-0.41640151
],
[
-0.06037231,
0.00996198,
0.01517415
],
[
-0.08912204,
0.03043828,
0.00103109
],
[
0.1030398,
-0.17961875,
0.09871518
],
[
-0.16671557,
0.43787904,
0.33796198
],
[
0.45919444,
0.28770974,
-0.16333525
],
[
-0.29297892,
-0.23478633,
0.03844948
],
[
-0.1282245,
-0.12450257,
0.38261746
],
[
0.00482966,
0.14257689,
-0.11588714
],
[
-0.52100728,
-0.60978757,
-0.03263168
],
[
-0.06395536,
0.20802637,
-0.04114635
],
[
0.00735059,
0.02210916,
-0.06343688
],
[
-0.05576334,
-0.22867899,
0.10562876
],
[
0.13689464,
-0.03779722,
-0.16805989
],
[
0.72024521,
0.49250793,
0.17639384
],
[
-0.37929318,
-0.2783355,
-0.0756532
]
] |
[
[
-0.0013372182518368203,
0.00046359050578901077,
-0.0043298812689802554
],
[
0.00046359050578901077,
0.001452050011089514,
-0.002201084951694734
],
[
-0.0043298812689802554,
-0.002201084951694734,
0.00322631408603313
]
] | false
| null | null | null | null | null | 0.931204
| 0.397556
| null |
CO_7938219789145317054170681
|
7938219789145317054170681352708576332798470594731247841988454234615749366887899122314281652159003209199255198481094517834308086962541325960018836767856350
|
12432919465250041243091204464968270059598349482918382200941132063519890123473560739126461978401078159574519084540273050630876221991967537840979311727875712
|
[
[
8.0233324,
-0.0214205,
0.02307732
],
[
0.62033167,
7.30361739,
-0.04122916
],
[
1.24658112,
0.47237751,
5.9674888
]
] |
[
[
5.219294347168907,
7.248846712944079,
1.6449166617283597
],
[
5.963176238551962,
3.1125781668751364,
3.9870050375776205
],
[
5.313027803191768,
4.825856929344985,
2.249542816621559
],
[
5.962564616630501,
3.145458250888864,
0.5092614728820976
],
[
2.803677813335046,
5.352843266946764,
0.4049539411139292
],
[
2.3261972286244657,
4.1947872919843405,
5.60646873110765
],
[
3.4648693211267934,
1.8452379890537471,
0.014665090240247999
],
[
3.5045150044043463,
3.839372901370148,
1.727515884986833
],
[
7.619906942342851,
6.85632725569211,
3.5522850278882374
],
[
6.373998246326755,
1.194011950090246,
5.332951169259795
],
[
1.9736881361645278,
6.3406287884123955,
1.8756364590550467
],
[
3.0692827404548133,
0.6742590746696143,
2.678219880927528
],
[
4.103984037936927,
0.3997504705114876,
4.92672657189773
],
[
6.961462987630224,
3.1082175379938266,
3.5121538402906647
],
[
7.477583233758957,
5.130246229051308,
4.912638930180971
],
[
5.473351289199418,
6.523071165617266,
0.893037769368542
],
[
5.540670037124997,
5.16706029872817,
1.2197306791029165
],
[
5.905325377766488,
4.2127912768688685,
0.2473360757885724
],
[
3.598564735497076,
5.931750690994744,
5.380429378709599
],
[
2.6321459024980762,
5.023399970178311,
4.97130080874434
],
[
2.6530275239287886,
2.132726538783917,
0.6903013292705011
],
[
2.667153926865604,
3.1591141729870604,
1.6050292769633052
],
[
1.4075435121880506,
3.285968896740468,
2.273610399184345
],
[
8.525521579960673,
2.2718133748801352,
1.9008899399694708
],
[
7.217780887961041,
2.1193793203150126,
2.507605587002429
],
[
7.845415592659311,
4.113145845722682,
3.877531196270984
],
[
7.425288304062546,
6.5027928539161755,
4.574387411044229
],
[
7.0487959936015425,
7.422157401829159,
5.561609806321461
],
[
2.068792348069072,
5.180861140441763,
3.698871911254934
],
[
2.441158276458042,
6.218921090540618,
2.8552776863757523
],
[
3.389643969659824,
7.149045215293072,
3.291856653903163
],
[
3.9688442556515615,
6.999170213346261,
4.54717746581602
],
[
1.1316833866610516,
1.3095930080039606,
0.6325705567613572
],
[
1.0557070938867685,
4.21228852589863,
3.2456358206765468
],
[
6.403543783005374,
1.2378986473625568,
2.1548748028727527
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_4"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
8258016684761341753080874663388648534337257372905665157369546920184261401638717141922814820797877148446619705838175376407998546375591627195123423390389436
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_1396350163901166415677133
|
1396350163901166415677133890363990270950920893327744002833483650413420367319441843775930364580951400443413609345253662979718261007844336446478488232274661
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -238.758102
|
[
[
0.04550479,
0.00585716,
-0.01559395
],
[
0.2138978,
-0.0013181,
-0.08373888
],
[
0.10297946,
0.22838226,
-0.39016852
],
[
-0.02268945,
0.43755107,
-0.21283978
],
[
0.0559502,
0.03717064,
-0.31054828
],
[
-0.06825919,
0.13173974,
-0.10638971
],
[
-0.23638218,
0.09221828,
0.19097399
],
[
0.04543813,
-0.14730314,
0.15005301
],
[
-0.0064968,
-0.25755913,
0.37530523
],
[
0.13961411,
-0.46713112,
0.19097056
],
[
-0.06397585,
-0.08464249,
0.14729397
],
[
-0.1570845,
-0.11548796,
0.22250558
],
[
0.02888599,
-0.05797849,
-0.07594097
],
[
-0.15435862,
0.19350731,
0.29679808
],
[
0.03432725,
-0.16759746,
-0.16740716
],
[
0.28601749,
-0.12378937,
-0.19580156
],
[
-0.00086047,
-0.18889586,
-0.16511688
],
[
0.05503744,
0.26409866,
-0.09020945
],
[
-0.04460295,
0.15468312,
-0.04359548
],
[
-0.0064174,
0.0294786,
-0.32224609
],
[
-0.13815513,
0.05200551,
0.02960836
],
[
-0.0624371,
0.05501912,
-0.09981953
],
[
0.19542448,
0.06159749,
0.25270451
],
[
-0.13335804,
0.29393727,
0.16408466
],
[
0.07346512,
0.2750948,
-0.01510812
],
[
-0.01137975,
-0.00566946,
0.09359
],
[
-0.1202039,
-0.18102221,
0.20880769
],
[
0.01060318,
-0.05576782,
-0.10491046
],
[
-0.28448235,
-0.28486726,
-0.10577473
],
[
-0.09258279,
0.09572589,
0.11609056
],
[
-0.03428744,
-0.1374669,
0.01626444
],
[
0.03940833,
-0.07847539,
0.04649337
],
[
0.17821533,
-0.05605394,
-0.06069808
],
[
0.32970619,
0.11787735,
0.07430828
],
[
-0.19646136,
-0.1149182,
-0.00994464
]
] |
[
[
-0.0018372731581429403,
-0.00007236216562822535,
-0.004178302624748924
],
[
-0.00007236216562822535,
0.0031507612172491893,
-0.0023607611301376943
],
[
-0.004178302624748924,
-0.0023607611301376943,
0.0037490927854138367
]
] | false
| null | null | null | null | null | 0.523616
| 0.263512
| null |
CO_1789116068305104146235272
|
1789116068305104146235272451826277875186106646963610130342989091528749156298676216898364172577574838352078679790840976812742919973442129878694296565505140
|
8339139517040679789894235109428748436798825747711200418953824251564466773590186452624611322042754709123715224012813674182889243770178769074426814539610122
|
[
[
8.0318534,
-0.02784659,
0.03226779
],
[
0.61517052,
7.32342842,
-0.049586
],
[
1.25429194,
0.46539638,
5.98545221
]
] |
[
[
5.227377101948215,
7.259729049469643,
1.6427992299054113
],
[
5.976782063841233,
3.112626450231237,
3.99768599384277
],
[
5.321326561836065,
4.838971328355454,
2.249013010666749
],
[
5.96611026011033,
3.1522207231845116,
0.511637103800353
],
[
2.803864389814915,
5.366386393556411,
0.3873987712463814
],
[
2.3281181031180993,
4.205120153144331,
5.613747364024585
],
[
3.463165367342461,
1.850868196868456,
0.0200669330496689
],
[
3.506115513822728,
3.839501592806957,
1.7338608573587426
],
[
7.624474410863339,
6.863283675110287,
3.565380139398265
],
[
6.392789420592066,
1.17433420510784,
5.356929794648635
],
[
1.9720464336498393,
6.353897992384316,
1.886249059394217
],
[
3.069350093496633,
0.6668965257171888,
2.698133304379797
],
[
4.112077527340734,
0.384377094768859,
4.938970123063899
],
[
6.9714025899882985,
3.111461209545948,
3.535030631829832
],
[
7.488111802524559,
5.131132003658634,
4.92861823096714
],
[
5.47722682089978,
6.52904105253467,
0.8843968216714043
],
[
5.542982177652574,
5.172192504510008,
1.2205000827201755
],
[
5.906741382965357,
4.223411115549021,
0.2469672533462888
],
[
3.6054824570709605,
5.9403544312528,
5.385644281808429
],
[
2.633375925105798,
5.032914855313445,
4.976635394206048
],
[
2.653393708453874,
2.134470912029385,
0.6977986882388663
],
[
2.6699286592631273,
3.1565780659010683,
1.6181100684503935
],
[
1.409649045895571,
3.288501130950868,
2.2823340966925154
],
[
8.534293290630123,
2.275534499812365,
1.9183284423000928
],
[
7.2329982969727755,
2.1202466795876247,
2.5224203864038786
],
[
7.852870735837284,
4.1126280487981655,
3.8943956189193307
],
[
7.436755138849152,
6.5062945290123535,
4.5912921806532925
],
[
7.060835870183421,
7.427142655829493,
5.575878130888775
],
[
2.067108028206089,
5.185328618880394,
3.7062601981664662
],
[
2.4411618550894314,
6.230323297628712,
2.861862113038553
],
[
3.386673735261154,
7.16224048320034,
3.299130429348328
],
[
3.968814367653941,
7.005423175151163,
4.553566115923683
],
[
1.1240738399083636,
1.3245045560251443,
0.6271891473528836
],
[
1.0629991382051676,
4.22374932002878,
3.254309108233094
],
[
6.4121972503536835,
1.2403844099721737,
2.1673313357756894
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_5"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
2274333575573786234475767778713180887994627856262337045293350454124038378155171181098165585653614739177098248109895387247709083652695780822554703422399426
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_1005131266222696489622887
|
10051312662226964896228878628553938044584602516138313542684182350036558669411204317217671663878004533467865613377921746345160435093731141950993789185688586
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -238.791475
|
[
[
0.08512776,
-0.1810508,
-0.21188975
],
[
-0.09335188,
0.01366469,
0.09545222
],
[
0.05085547,
0.15335166,
-0.22895416
],
[
-0.0275297,
0.58438972,
-0.2725123
],
[
0.12286066,
0.02073489,
-0.14591419
],
[
-0.05557566,
0.12117022,
-0.09623977
],
[
-0.19439973,
0.06946027,
0.15708895
],
[
0.05623531,
-0.15399298,
0.18356879
],
[
0.00926209,
-0.32951747,
0.48617522
],
[
0.11792905,
-0.2666184,
0.15703352
],
[
-0.11551396,
-0.07900075,
0.01459352
],
[
-0.10982315,
0.00336405,
0.12205399
],
[
0.0311498,
-0.03817884,
-0.06507111
],
[
0.13162957,
-0.20919725,
-0.21710678
],
[
-0.01808884,
-0.01075912,
-0.13430885
],
[
0.18535478,
0.08422158,
0.32138557
],
[
0.04729254,
0.15652472,
-0.4380108
],
[
0.12323313,
-0.0852783,
-0.10373596
],
[
-0.31769489,
-0.03723494,
-0.16907621
],
[
0.09982531,
0.02274943,
-0.19907225
],
[
-0.24431546,
0.10544946,
0.04900844
],
[
-0.02780064,
0.08313821,
-0.23010398
],
[
0.32560966,
0.377881,
0.45238196
],
[
-0.08550591,
0.10524886,
-0.0726448
],
[
-0.43896776,
0.24994971,
0.17595817
],
[
0.35194525,
0.30488585,
0.17645776
],
[
-0.11078845,
-0.25405892,
-0.02153969
],
[
0.01929377,
-0.32281634,
-0.08948608
],
[
0.04212598,
0.15218016,
-0.18579343
],
[
-0.12469088,
-0.04441542,
0.31837244
],
[
-0.08911235,
-0.35242533,
0.12557195
],
[
0.16497088,
0.1242159,
-0.03597657
],
[
0.23811571,
-0.07138398,
0.0813154
],
[
-0.19078238,
-0.39045297,
-0.07358731
],
[
0.04112492,
0.09380143,
0.07460608
]
] |
[
[
-0.002672882236829604,
-0.0008116633853705027,
-0.0039468991919520595
],
[
-0.0008116633853705027,
0.005107429283242229,
-0.0025477315340937975
],
[
-0.0039468991919520595,
-0.0025477315340937975,
0.004265518864323202
]
] | false
| null | null | null | null | null | 0.673398
| 0.302894
| null |
CO_8094439310241350759507518
|
8094439310241350759507518425763657868360598952248986106218196237506499521204744392907584721639452174758154962482304669865734573292545047189152360909262860
|
6768190222026994278969119958265300296274566828543520463142491943777044681408785890312946067386209566297378107205528201081863692420775350427104000983386580
|
[
[
8.04305529,
-0.03629447,
0.04434975
],
[
0.60838557,
7.34947238,
-0.06057206
],
[
1.26442874,
0.45621885,
6.00906726
]
] |
[
[
5.238011128904701,
7.27401988470499,
1.640015393605385
],
[
5.994669475912924,
3.11269543637892,
4.011717206801921
],
[
5.3322206122805245,
4.856253001733578,
2.2482752291340042
],
[
5.9707616281832,
3.1611321678682645,
0.5147416318124013
],
[
2.80407977788291,
5.3842277799097955,
0.364243839710326
],
[
2.33061445116801,
4.218757214317411,
5.623262536945483
],
[
3.46092094340332,
1.858282971174619,
0.027171997148282903
],
[
3.508229345419291,
3.8396409927903967,
1.742222210549886
],
[
7.630482661451115,
6.872417891715604,
3.582607785095196
],
[
6.417526266327656,
1.1483956109758209,
5.388504254121961
],
[
1.9699081365010906,
6.371318405395736,
1.9002527758565682
],
[
3.069451632625966,
0.657188425400216,
2.7243552610567745
],
[
4.1227126184022085,
0.3641473710615539,
4.955047946237249
],
[
6.984482209831737,
3.115726746901774,
3.5651405611484357
],
[
7.501956211840867,
5.13228897733571,
4.94962851163536
],
[
5.482316524890946,
6.536873973387804,
0.8730093096794761
],
[
5.546019515185111,
5.178930346698825,
1.221503583305306
],
[
5.908589409281094,
4.237398654194845,
0.2464579683824168
],
[
3.614563869442984,
5.951684928650108,
5.392465127176414
],
[
2.634970744789965,
5.045457510875867,
4.9836058356128925
],
[
2.6538839928522533,
2.136749616988781,
0.7076796604089635
],
[
2.6736054416441384,
3.1531893095400587,
1.6353685949154395
],
[
1.4124307297480607,
3.291806739673768,
2.2938320967859624
],
[
8.545824855472139,
2.280447331932818,
1.9412638461106213
],
[
7.25301385997469,
2.1213919511287314,
2.541910748966848
],
[
7.862672627854303,
4.111941407470012,
3.916573289878616
],
[
7.45184667773068,
6.510871617816579,
4.613545161235495
],
[
7.076674571488616,
7.433676690399001,
5.594647354785495
],
[
2.0648931435330886,
5.191187529718828,
3.7159769115113823
],
[
2.4411718079740297,
6.245305245402873,
2.870533134224555
],
[
3.3827657257308665,
7.1795881770729695,
3.308696946646531
],
[
3.96876899933502,
7.013632966123396,
4.561953884642993
],
[
1.114023937816457,
1.3441949047390178,
0.6200372056807518
],
[
1.07259616321695,
4.238822946103937,
3.26572921409782
],
[
6.423565888042099,
1.24368268930361,
2.183696360558926
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_6"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
11806672296793004291516449862466834380385045001396526193694517051066602002430876528697334881170548965560652681919919664022139156138238339567156091693181798
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_4663414663275896321983468
|
4663414663275896321983468852507962391948555328066441825637974343063775042968717564736185577622529576027525194113423923037835409692491522060938259065873145
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -238.842576
|
[
[
0.06541166,
-0.12561062,
-0.13754647
],
[
-0.14795322,
0.02691708,
0.14627065
],
[
0.02847938,
0.09882157,
-0.17563087
],
[
-0.01012515,
0.37468376,
-0.21864025
],
[
0.09496879,
-0.00744235,
-0.1149929
],
[
-0.04783417,
0.09041083,
-0.07801707
],
[
-0.14717027,
0.04850294,
0.11490067
],
[
0.08510738,
-0.15630124,
0.17291804
],
[
0.04707868,
-0.29128137,
0.33297787
],
[
0.10693977,
-0.11688242,
0.09699619
],
[
-0.08806423,
-0.06564351,
0.042097
],
[
-0.11432694,
-0.00027872,
0.08549475
],
[
0.08431439,
0.0233037,
-0.04778764
],
[
0.21626262,
-0.0261685,
-0.1391728
],
[
-0.01152441,
-0.00176029,
-0.03520376
],
[
0.17969798,
0.11679457,
0.22181471
],
[
0.04809796,
0.19680595,
-0.30716632
],
[
0.12260034,
-0.00646871,
-0.21311567
],
[
-0.24962545,
-0.05251654,
-0.08902054
],
[
0.04931207,
-0.0586512,
-0.12832054
],
[
-0.20982033,
0.07828403,
-0.0265808
],
[
-0.001074,
0.21742981,
-0.12247291
],
[
0.11816583,
0.02697032,
0.15844591
],
[
0.03853177,
0.16650817,
-0.06409954
],
[
-0.34889868,
0.1520734,
0.06001139
],
[
0.21099099,
0.03269508,
0.0135134
],
[
-0.1107645,
-0.23674082,
-0.04389376
],
[
-0.00528157,
-0.35942747,
0.05464225
],
[
0.09241006,
0.13415866,
-0.06142878
],
[
-0.21984153,
-0.03973694,
0.08514474
],
[
0.02310078,
-0.191922,
0.12749949
],
[
0.09507153,
0.09050305,
-0.1049156
],
[
0.16607282,
-0.04426599,
0.20734161
],
[
-0.18140566,
-0.20798861,
0.09311411
],
[
0.02109531,
0.1142244,
0.09482347
]
] |
[
[
-0.003325871337043542,
-0.0006430473748178664,
-0.002595232295877476
],
[
-0.0006430473748178664,
0.0014915428417665748,
-0.0020427636426037657
],
[
-0.002595232295877476,
-0.0020427636426037657,
0.0011401080294680082
]
] | false
| null | null | null | null | null | 0.444899
| 0.228579
| null |
CO_1074594853523382263735040
|
1074594853523382263735040480728836038076494467818742638437216277421329391591209857980305257319566798936053402738794559912598541574551670339277059364225447
|
12053297750970386688879967421724323708400649824690162077354265375409219379056777347570958707392492851110302025211341307252460081855983938943215001015712154
|
[
[
8.05245111,
-0.04020317,
0.05563876
],
[
0.60550212,
7.35921389,
-0.06393554
],
[
1.27404353,
0.45287068,
6.01988482
]
] |
[
[
5.248849120978001,
7.275731243903812,
1.6399902089498757
],
[
6.008351473826595,
3.112763158468859,
4.023076862769433
],
[
5.342846140207205,
4.866131757768663,
2.248047165978774
],
[
5.975870839458572,
3.172801203675239,
0.5168663874027428
],
[
2.8076830771620767,
5.3913393111713575,
0.352276968108793
],
[
2.335700739756793,
4.227402808285733,
5.62684046520161
],
[
3.4585018864448185,
1.8625308876203632,
0.0358854328496516
],
[
3.51289375911499,
3.8359141577127835,
1.7517398145966665
],
[
7.639608796852897,
6.870359224190676,
3.6035607841417923
],
[
6.438715919796002,
1.1317281558100845,
5.409459564470768
],
[
1.9695922703367819,
6.376568128768397,
1.9105792225807687
],
[
3.070753010744087,
0.6525143930490176,
2.7412762764151037
],
[
4.133507339547365,
0.3540086565452024,
4.962856183198524
],
[
6.998638957140525,
3.1150793876544896,
3.5821696660751754
],
[
7.515669233100684,
5.131720442686727,
4.962795629306156
],
[
5.490967239275583,
6.538817801641072,
0.8757096444725808
],
[
5.551682243888473,
5.182312937048785,
1.2202249178081677
],
[
5.914115142153903,
4.241950216456588,
0.2493307528085782
],
[
3.620344339119303,
5.9557105579777705,
5.394956430429792
],
[
2.641515848840239,
5.051376118120202,
4.9851562366089786
],
[
2.6524415303732103,
2.1385250849943995,
0.7157513664912256
],
[
2.6775631663216237,
3.151051653258267,
1.6436485550184392
],
[
1.4206228844918665,
3.2974908505957115,
2.30714221847252
],
[
8.555726043589386,
2.284659641945,
1.9576982725030747
],
[
7.262736598058804,
2.125619679457183,
2.558670535118961
],
[
7.8786072736061,
4.115029781327173,
3.935100745091822
],
[
7.464949364876817,
6.507841301267278,
4.62959941434612
],
[
7.092476188428167,
7.430473944717988,
5.607338760720251
],
[
2.0675927278536608,
5.194482966455004,
3.7197323072165522
],
[
2.4426501220363206,
6.2501113999442985,
2.8816429665522985
],
[
3.3831973165824363,
7.181131139570216,
3.318267058991329
],
[
3.9757547967076854,
7.0171065522673866,
4.5681966158553475
],
[
1.1124641731151905,
1.3538054365249672,
0.6177958845361221
],
[
1.0781044385308511,
4.240333174640748,
3.2713769785189655
],
[
6.4343335209104575,
1.247398209192021,
2.196743928701305
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_7"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
4437304975734769105121814632838053672939082005522156598604913009612697758619098396538075020639896928331918684257997089628903994315312963584094611769892241
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_1664638903067612527409444
|
166463890306761252740944457520058000528829020341317535782054517043931703168338470140470461549331492256689686110684397328190355072281807155353025438854821
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -238.881992
|
[
[
0.02754783,
-0.01473835,
0.00991204
],
[
-0.25556354,
0.05356131,
0.24557849
],
[
-0.01448084,
-0.00735544,
-0.0724703
],
[
0.02558824,
-0.06283566,
-0.10569612
],
[
0.03828564,
-0.06284245,
-0.0585629
],
[
-0.03270431,
0.03092573,
-0.0434518
],
[
-0.05304312,
0.00746198,
0.03107903
],
[
0.14271745,
-0.16206465,
0.15151968
],
[
0.12134822,
-0.21195405,
0.02160052
],
[
0.08682584,
0.19079761,
-0.02294195
],
[
-0.03543548,
-0.03861243,
0.09510692
],
[
-0.1247347,
-0.00816038,
0.01562873
],
[
0.19103166,
0.14488898,
-0.01386042
],
[
0.37386464,
0.32684754,
0.01699984
],
[
-0.00122478,
0.01825651,
0.16846201
],
[
0.16900454,
0.18226191,
0.02135432
],
[
0.04532316,
0.27684134,
-0.04014196
],
[
0.12115583,
0.16730843,
-0.43992895
],
[
-0.11209342,
-0.08601651,
0.07525488
],
[
-0.05202829,
-0.22174136,
0.00994074
],
[
-0.14559092,
0.02365487,
-0.17365448
],
[
0.04930168,
0.4777309,
0.09491969
],
[
-0.26944926,
-0.67010206,
-0.4425199
],
[
0.27234454,
0.2749498,
-0.04599026
],
[
-0.17117503,
-0.04505303,
-0.17329039
],
[
-0.05303223,
-0.50221438,
-0.31135977
],
[
-0.11026066,
-0.20450824,
-0.08363173
],
[
-0.0542531,
-0.4395909,
0.34440884
],
[
0.19200096,
0.09389348,
0.18728098
],
[
-0.41134497,
-0.02855122,
-0.37542387
],
[
0.25059979,
0.13139266,
0.13435374
],
[
-0.04527865,
0.02720198,
-0.24551822
],
[
0.02852968,
0.01048365,
0.44975799
],
[
-0.17453884,
0.17443447,
0.44098594
],
[
-0.01923756,
0.15344798,
0.13429865
]
] |
[
[
-0.0046558215761976,
-0.0002760191880587951,
0.000040760556078637296
],
[
-0.0002760191880587951,
-0.005932922024073516,
-0.001094960741047408
],
[
0.000040760556078637296,
-0.001094960741047408,
-0.0050894443247639235
]
] | false
| null | null | null | null | null | 0.847032
| 0.292793
| null |
CO_1292386057197932146329612
|
12923860571979321463296127015180352468827137771125530004382506614662932694289510672996871110535358523176446566437128832155852674986393904076777237899007920
|
12143950620631106121505725695750550869254976029772970772176561590708628703914600879147500154587980581618309551724881004087963933732745149670996966417340532
|
[
[
8.07086891,
-0.04786505,
0.07776763
],
[
0.59984997,
7.37830932,
-0.07052867
],
[
1.29289057,
0.44630756,
6.04108953
]
] |
[
[
5.270098076516034,
7.279062512817757,
1.6399484159323077
],
[
6.035173440035529,
3.1128991078071833,
4.0453476299450655
],
[
5.363632898385335,
4.885544414307126,
2.2475545022117736
],
[
5.985834665248856,
3.195742738592059,
0.5209726728768607
],
[
2.8146832318813635,
5.405310543413555,
0.32874989439346086
],
[
2.3456107995669893,
4.2444065130787765,
5.633784816528075
],
[
3.453755231143131,
1.8708750993121188,
0.052957697744531906
],
[
3.5220703394242743,
3.8285674087813137,
1.7704341355759323
],
[
7.6575481950142095,
6.866277882306157,
3.644688970329418
],
[
6.480327284478089,
1.0989715857098739,
5.450624130794029
],
[
1.9690095288871812,
6.38683779595613,
1.9308611377950053
],
[
3.073330188086031,
0.6433305115806843,
2.774472115429423
],
[
4.154646064353631,
0.3341167807522316,
4.978138799054079
],
[
7.026418646141049,
3.113800416399475,
3.6155840444019693
],
[
7.54254344299375,
5.1306032118737965,
4.988599406322042
],
[
5.507936066237085,
6.542606023723781,
0.8810179931566186
],
[
5.562740540635399,
5.188958776370365,
1.2176719829889275
],
[
5.9249274552810105,
4.25088799768913,
0.25494043194722993
],
[
3.6316202942047617,
5.963626839294683,
5.399777396661141
],
[
2.6542979505766287,
5.063010818755278,
4.988141649197472
],
[
2.649617131852174,
2.142006738814881,
0.7315751584824548
],
[
2.6853493777032584,
3.1468310855034374,
1.6599111177068642
],
[
1.4367485378212288,
3.308619905091253,
2.3333094269138184
],
[
8.57513071162524,
2.29294625235742,
1.9899077831981773
],
[
7.281799380787076,
2.1339332341487864,
2.5915266549785727
],
[
7.909871267206081,
4.121087439524194,
3.9714514881696554
],
[
7.490660481210862,
6.501864491394038,
4.6611003642536035
],
[
7.123469098041063,
7.424157886475386,
5.63223923768312
],
[
2.072864694050992,
5.200947674660249,
3.727070833299561
],
[
2.445575241066663,
6.259517516789797,
2.903449836249583
],
[
3.384051307432559,
7.184131352919928,
3.337034141365125
],
[
3.989435850011742,
7.023913528349021,
4.580419556048378
],
[
1.1093559714928127,
1.3727033698097517,
0.613344000138988
],
[
1.0889207797098823,
4.243277376540341,
3.2824697672041245
],
[
6.455440406500176,
1.254709785780345,
2.2223195426444837
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_8"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
9718224345601898697201193939075249014273908410390968003487363554217977576048886448147982833853158892938487150060800243655156420716932464931133010842980486
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_6446282125432492278454429
|
6446282125432492278454429415569003293078088996549565013202718279375329021578703825680071153141000712465927901562294935922707557642652390051952508261803034
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -238.92048
|
[
[
0.01147034,
0.06548046,
0.08696208
],
[
-0.03525484,
0.08312228,
0.18669461
],
[
-0.02403547,
-0.04654022,
-0.06404907
],
[
0.03440508,
-0.15695415,
-0.08711273
],
[
0.00361773,
-0.08708214,
-0.03272764
],
[
-0.04681523,
-0.05370144,
0.00217567
],
[
-0.01141559,
-0.02285879,
-0.02034569
],
[
0.21888914,
-0.07947847,
0.16228305
],
[
0.14429906,
-0.15833768,
-0.13313525
],
[
0.08452464,
0.06320081,
-0.01489871
],
[
-0.10425056,
-0.00746208,
-0.04649605
],
[
-0.10137531,
0.02104961,
-0.02660863
],
[
0.13482035,
0.10694947,
-0.04282439
],
[
-0.11531502,
0.08114566,
0.00312052
],
[
0.05840902,
-0.10338914,
-0.06459066
],
[
0.1087546,
0.07510866,
0.07780804
],
[
0.08816038,
0.13802947,
0.01743331
],
[
0.02672315,
0.19952718,
-0.15308301
],
[
-0.04709845,
-0.05742291,
0.03731412
],
[
0.04866065,
-0.12400715,
0.13070888
],
[
-0.0479427,
0.21683087,
-0.0422107
],
[
-0.08578681,
0.1810362,
-0.06188635
],
[
-0.20693058,
-0.26997919,
-0.22714479
],
[
-0.00704394,
0.01906829,
-0.09263696
],
[
0.09995354,
0.06526303,
-0.17394405
],
[
0.00557861,
-0.23559539,
-0.12709932
],
[
-0.12806158,
-0.12879712,
0.02022179
],
[
-0.00618741,
-0.08371541,
0.1055342
],
[
0.05261585,
0.03575958,
0.10330978
],
[
-0.11700368,
0.10464438,
-0.14028746
],
[
0.01800849,
0.06580732,
-0.13542183
],
[
0.0084654,
-0.03807536,
-0.04540584
],
[
0.00108807,
0.01011913,
0.48004473
],
[
0.00143894,
-0.00930535,
0.1973036
],
[
-0.06536586,
0.13055958,
0.12099471
]
] |
[
[
-0.004558866716175715,
-0.0005463777143139798,
0.00038582343043511727
],
[
-0.0005463777143139798,
-0.006793947039724523,
0.001347628165315443
],
[
0.00038582343043511727,
0.001347628165315443,
-0.0077860204474655146
]
] | false
| null | null | null | null | null | 0.480153
| 0.173834
| null |
CO_2799859816299372402276355
|
2799859816299372402276355907126333986179987275444178277290084769561642320179604388458676972664508634658673334739117532780364653146251979438009069838685263
|
10717896616619185466358508421179632353928678463475147579445098929926728312403839541149526521802887909398411565985827650396084587810267325875920409146629188
|
[
[
8.085015,
-0.05156637,
0.08914765
],
[
0.59753215,
7.3935496,
-0.07297596
],
[
1.30331453,
0.44411339,
6.05587345
]
] |
[
[
5.284595092103289,
7.286357821600694,
1.6420846124670623
],
[
6.049426062254844,
3.1166355193731947,
4.062738273294771
],
[
5.377361050223233,
4.899453099687343,
2.248529779459653
],
[
5.994832856260786,
3.209319940407574,
0.5225578613090522
],
[
2.82051646979745,
5.415828074630183,
0.3169510964129395
],
[
2.3517897042725067,
4.257428679665033,
5.640985299925364
],
[
3.452777542448525,
1.8767265322599511,
0.0623389060704918
],
[
3.530689460547898,
3.8260207271843067,
1.783483272834708
],
[
7.672914006874094,
6.867415134785892,
3.6692389406631962
],
[
6.506504227092664,
1.0862672671436124,
5.47506717127227
],
[
1.9696484172368736,
6.396663848611891,
1.944459533471172
],
[
3.0749828841706606,
0.6394698748999746,
2.7934938551939763
],
[
4.1702256622947855,
0.3267360870429914,
4.989044924694113
],
[
7.049379997821694,
3.1201007273938286,
3.6356299477179395
],
[
7.560856640935304,
5.134936400001403,
5.0077377365328415
],
[
5.522081549625714,
6.5518858724301134,
0.8854413514072008
],
[
5.57235037951287,
5.199892408834009,
1.217362473029938
],
[
5.93551218538057,
4.260851187895203,
0.2532089397776915
],
[
3.638341728158614,
5.971870835632727,
5.407415514167465
],
[
2.661914374023674,
5.070754861404667,
4.993666282837011
],
[
2.648033738204615,
2.1458379875561375,
0.7383033318428891
],
[
2.6916073438595216,
3.1531032188913444,
1.6708617669935875
],
[
1.4426737194761703,
3.308972123154523,
2.3432501985654013
],
[
8.593457615801833,
2.302730423163632,
2.007416320907234
],
[
7.293809218724021,
2.1397716171503673,
2.6081763757202077
],
[
7.929980262855608,
4.121896141282831,
3.989372340033672
],
[
7.507070015851669,
6.501984453247999,
4.680059620441106
],
[
7.143074632515275,
7.422049787617781,
5.653771950607256
],
[
2.079273691162923,
5.2097984558061965,
3.736179005816664
],
[
2.4437145654006396,
6.269076272285074,
2.9127196845437764
],
[
3.389750466894932,
7.193125683204408,
3.3513513347232156
],
[
3.998436101375554,
7.033653671690815,
4.587563134959533
],
[
1.1088076721060975,
1.3836173619987737,
0.61709995424948
],
[
1.0931146600889914,
4.250506686480001,
3.296160608786913
],
[
6.46982548204011,
1.261718325993158,
2.2386322917220003
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_9"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
2150361364959176587041840507653503888863704077886499157339285270319713665584213007448210992578915667184364752773015543641306467443951014879935937664803116
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_8890140926571889629017927
|
8890140926571889629017927040347228175813115941883168045898716577902827862572167098156494390481489142441262783074020499550268070230627986423507679816646163
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -238.929313
|
[
[
-0.00070688,
0.127266,
0.14618942
],
[
0.12736063,
0.10601868,
0.14561195
],
[
-0.03137106,
-0.07640697,
-0.05794979
],
[
0.04091498,
-0.22910611,
-0.07241694
],
[
-0.02356296,
-0.10532746,
-0.01481445
],
[
-0.0580322,
-0.11798468,
0.03716434
],
[
0.02024867,
-0.04575095,
-0.05938677
],
[
0.27769689,
-0.01760721,
0.17091141
],
[
0.1621078,
-0.11598335,
-0.25361296
],
[
0.08204525,
-0.0318299,
-0.0098333
],
[
-0.15826262,
0.01690635,
-0.15734247
],
[
-0.08424099,
0.04286907,
-0.0579696
],
[
0.09186579,
0.07854774,
-0.06488299
],
[
-0.48697791,
-0.1123989,
-0.01402748
],
[
0.10547234,
-0.1956715,
-0.24780664
],
[
0.06297043,
-0.00714784,
0.12416668
],
[
0.12025315,
0.03122258,
0.06310088
],
[
-0.04652106,
0.22159267,
0.07170603
],
[
0.00348742,
-0.03671505,
0.01009808
],
[
0.12609517,
-0.04982661,
0.22259836
],
[
0.02838187,
0.36196839,
0.05683428
],
[
-0.19079441,
-0.0422221,
-0.17985007
],
[
-0.15294855,
0.03099206,
-0.06657293
],
[
-0.22082914,
-0.17709577,
-0.13253585
],
[
0.30447578,
0.1515107,
-0.17048881
],
[
0.05219734,
-0.02851728,
0.01521837
],
[
-0.14220891,
-0.06954278,
0.10160999
],
[
0.03238002,
0.18597921,
-0.08134659
],
[
-0.05389748,
-0.00724931,
0.03803496
],
[
0.10518365,
0.20039544,
0.04175078
],
[
-0.15810017,
0.02162235,
-0.34289974
],
[
0.05169214,
-0.08836076,
0.10940274
],
[
-0.02093942,
0.01055406,
0.50256089
],
[
0.13627251,
-0.14425293,
0.01669854
],
[
-0.10170807,
0.11155215,
0.11007968
]
] |
[
[
-0.004577633879302204,
-0.0007521362653502528,
0.000653787607683958
],
[
-0.0007521362653502528,
-0.00753367669537773,
0.003189903225181302
],
[
0.000653787607683958,
0.003189903225181302,
-0.009947507542609126
]
] | false
| null | null | null | null | null | 0.503108
| 0.217265
| null |
CO_8683568792244915948740178
|
8683568792244915948740178802276989184911984149643083101450272740434540864259354752409315330236616559100153245952288068086852511252328410109357747019172397
|
4007967497137289759995242208005416359275992026616229872771493794347636516167204672790544186105995416508471186873723266082057730466388109358137516428322687
|
[
[
8.09577093,
-0.05438065,
0.09780042
],
[
0.5957698,
7.4051375,
-0.07483675
],
[
1.31124035,
0.44244506,
6.06711436
]
] |
[
[
5.295620848960555,
7.291898610770095,
1.6437078988247293
],
[
6.060263295117537,
3.1194781566488112,
4.0759623156659215
],
[
5.387793421220955,
4.910038423368485,
2.249260725487599
],
[
6.001666292713351,
3.2196569220544466,
0.5237520740509747
],
[
2.824943254096972,
5.423828429148352,
0.3079643824289378
],
[
2.3564768612949805,
4.2673417325775285,
5.646447058025528
],
[
3.452031238921037,
1.8811801758217244,
0.0694727025663029
],
[
3.537251484566274,
3.8240725089361183,
1.793415918304256
],
[
7.68460665731885,
6.868267578689065,
3.6879186288671635
],
[
6.526421239597979,
1.0765926803012795,
5.493665992384807
],
[
1.9701394483529664,
6.4041311383531605,
1.9548091702655184
],
[
3.0762400985857474,
0.6365308318946057,
2.8079631127197335
],
[
4.18206974221261,
0.3211200858660176,
4.9973326542842695
],
[
7.066847574668741,
3.1248937433968864,
3.650881064875947
],
[
7.574781889022414,
5.138229806954294,
5.022290192015846
],
[
5.5328418513895095,
6.5589388145633505,
0.8888070607435905
],
[
5.579650196122694,
5.208211404011471,
1.2171161683866922
],
[
5.943554137295614,
4.268432792828499,
0.2518819832167138
],
[
3.643442713400704,
5.978141480601218,
5.4132113349290245
],
[
2.667698187604992,
5.076645527523097,
4.997856927626127
],
[
2.646825227683113,
2.1487530802858186,
0.743416831971732
],
[
2.696369679699102,
3.157872688364616,
1.6791944050456964
],
[
1.4471851911767126,
3.309232486177628,
2.350816549132006
],
[
8.60739340628859,
2.310180421291111,
2.0207306847103674
],
[
7.302937617047143,
2.1442181397304587,
2.6208342298799914
],
[
7.945273474864729,
4.122507183371062,
4.003001307019817
],
[
7.519549678931457,
6.502065513180091,
4.694478522021754
],
[
7.157989450991028,
7.420431015188098,
5.670152526282563
],
[
2.0841468491830817,
5.216528548404473,
3.743104589380147
],
[
2.442294504037155,
6.276343998340195,
2.9197652358135353
],
[
3.3940873385368353,
7.1999597979115375,
3.3622435491158678
],
[
4.005274312967077,
7.041059584114484,
4.592987332190474
],
[
1.1083870597706083,
1.3919266483104409,
0.6199532917793698
],
[
1.096308491119526,
4.256002120729321,
3.306578512893687
],
[
6.480764204249845,
1.2670561313449789,
2.2510379655379706
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_10"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
6285024410420514411851028552433456862917632585216558708744649889930269912034737652207436736792466496426670521942436491231184240171474721836520123113311259
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_1102865321434961395830646
|
11028653214349613958306463776901386498341030003354265527199222422629062684357677501668421836386785455409996675625021375530843554539906304375068007675840647
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -238.962099
|
[
[
0.01349735,
0.12163033,
0.14158665
],
[
0.1010402,
0.10128909,
0.14894211
],
[
-0.02432301,
-0.08559617,
-0.08313608
],
[
0.02964135,
-0.06806784,
-0.09696473
],
[
-0.05238844,
-0.10363749,
-0.02788255
],
[
-0.04041715,
-0.12807274,
0.0422207
],
[
-0.03397754,
-0.02945561,
-0.01742583
],
[
0.13693976,
-0.09000573,
0.15193819
],
[
0.1297422,
-0.13743203,
-0.15041065
],
[
0.07642156,
-0.07104155,
-0.0148916
],
[
-0.1345278,
0.01649203,
-0.10597077
],
[
-0.07089255,
0.05510186,
-0.08689368
],
[
0.00323549,
-0.00204377,
-0.09305982
],
[
-0.2639728,
-0.0787672,
-0.117125
],
[
0.05606037,
-0.11568244,
-0.14021029
],
[
0.04929878,
0.03272508,
0.03716835
],
[
0.12148188,
0.00820527,
0.09399142
],
[
-0.0235509,
-0.0357039,
0.11327804
],
[
0.11827775,
0.05573037,
-0.00409616
],
[
0.03144154,
-0.00149153,
0.06064937
],
[
0.06787523,
0.2569647,
-0.03320631
],
[
-0.1114116,
0.0659019,
-0.09133609
],
[
-0.10576969,
0.21851454,
0.02433403
],
[
-0.18719977,
-0.13251966,
-0.0649606
],
[
0.05771951,
0.0820043,
-0.05804017
],
[
-0.05472617,
-0.04347046,
0.05120239
],
[
-0.07980908,
0.01312449,
-0.04492088
],
[
0.02923227,
0.19475428,
-0.04814965
],
[
-0.00069677,
0.02810729,
0.07115396
],
[
0.06535697,
0.05937793,
0.0895789
],
[
-0.08050328,
-0.00385352,
-0.12109258
],
[
-0.02843889,
-0.08827638,
-0.00052235
],
[
0.02662109,
-0.04784618,
0.384983
],
[
0.15939868,
-0.23955052,
-0.1162497
],
[
0.01932347,
0.19259129,
0.10551842
]
] |
[
[
-0.0022161686819690734,
0.00027218877390824053,
0.0010717951115417998
],
[
0.00027218877390824053,
-0.005011073296020973,
0.0028570769293302625
],
[
0.0010717951115417998,
0.0028570769293302625,
-0.0069561249398553205
]
] | false
| null | null | null | null | null | 0.388857
| 0.163045
| null |
CO_3178544732609936267374486
|
3178544732609936267374486270132716255529674334500517517047223239662295000644444194358419143264245404576642645024329188741977236163401996520620847258536229
|
3247679152427379471843030953868643237617499144637808140350729940431353170672906113349141128782718556388828259769414451433078987900236653583342843127879948
|
[
[
8.11102163,
-0.05620272,
0.10517758
],
[
0.59534788,
7.42396737,
-0.08014423
],
[
1.31888778,
0.43872127,
6.08587634
]
] |
[
[
5.3098855666710465,
7.306540370633798,
1.6457597104130537
],
[
6.075995753855229,
3.125734179198874,
4.094032841650616
],
[
5.400832450167525,
4.923589854133454,
2.2496017335658567
],
[
6.012800230753264,
3.2298617748296006,
0.5225505585719066
],
[
2.831101127401738,
5.4357937502831355,
0.29717934603243673
],
[
2.361481391350647,
4.27708929956838,
5.657939466647823
],
[
3.4541290770998896,
1.8870198508580411,
0.0741010172460031
],
[
3.549766268372804,
3.8257587451807615,
1.8054323442733133
],
[
7.703129419367061,
6.87404354054151,
3.7029712850525063
],
[
6.5498153993129025,
1.0665893461419245,
5.517461862874883
],
[
1.970203528391567,
6.417523505681727,
1.9617802927606949
],
[
3.0780885874594666,
0.6341516302799048,
2.823914967143727
],
[
4.196589457186928,
0.3155462108783328,
5.010728897594519
],
[
7.08078201052958,
3.130196210447776,
3.667868458803429
],
[
7.594176886964473,
5.14261346016462,
5.036371815813166
],
[
5.547902680530708,
6.572660772853335,
0.8913789470939704
],
[
5.592190509483344,
5.2220125009034,
1.216608256501716
],
[
5.9546717260260085,
4.283680503715314,
0.24950733117909993
],
[
3.650749378018698,
5.987799520084418,
5.423387631451214
],
[
2.6766378461115807,
5.0848715142681336,
5.009443250233577
],
[
2.6480428363615505,
2.1587787202259197,
0.7487364832630509
],
[
2.7000559646555766,
3.1646204928702444,
1.6850415761379332
],
[
1.45029475242923,
3.3125851043953953,
2.358562531863601
],
[
8.622893511506208,
2.3170491274476355,
2.032162482043501
],
[
7.320429946535229,
2.1523278633444214,
2.632196244369944
],
[
7.965411434532123,
4.1261667766770165,
4.018881300286353
],
[
7.534299782537232,
6.506899168391203,
4.712225464994865
],
[
7.177181797782856,
7.4277921658358625,
5.688159293230214
],
[
2.0894749086561744,
5.226792076815393,
3.7527926202753528
],
[
2.44450128718225,
6.291584720004398,
2.9278976904098064
],
[
3.398585123393922,
7.213209905967307,
3.368651889049889
],
[
4.0152786975006975,
7.052616285313817,
4.602504760482265
],
[
1.1085465444539324,
1.4010475933578825,
0.6297495666672086
],
[
1.1020367826469615,
4.262258870178156,
3.3190829638027206
],
[
6.493633065447567,
1.274546702818684,
2.26603929414563
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_11"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
2314695156833602608663199627997477186067068746568633864396693487073074265661457926509295679770232323124410773867663032078770676695420994673681794469459691
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_3495127972305023526367566
|
3495127972305023526367566316980158666194346634132600366885136618139959873549173590996859516408617732086657966804166723435559522827354710374099738196117166
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -238.983916
|
[
[
0.03795305,
0.11181943,
0.13365705
],
[
0.05436685,
0.09353336,
0.15546124
],
[
-0.01280655,
-0.10181056,
-0.12567544
],
[
0.01089456,
0.19717541,
-0.13625863
],
[
-0.10349058,
-0.10017155,
-0.05215319
],
[
-0.01055181,
-0.14512238,
0.05096248
],
[
-0.12627685,
-0.00040832,
0.05380108
],
[
-0.10602461,
-0.20994233,
0.11548855
],
[
0.07368215,
-0.1727621,
0.02188759
],
[
0.06616548,
-0.13817404,
-0.02410893
],
[
-0.09420989,
0.01663022,
-0.01890075
],
[
-0.04875697,
0.07579906,
-0.13496741
],
[
-0.14615583,
-0.13716208,
-0.13921574
],
[
0.11992582,
-0.02213804,
-0.29518314
],
[
-0.0285086,
0.02130092,
0.04499242
],
[
0.02530741,
0.10117268,
-0.11338092
],
[
0.12379388,
-0.03247722,
0.1472688
],
[
0.01528515,
-0.46688851,
0.18192324
],
[
0.31672512,
0.21048988,
-0.02480436
],
[
-0.12997058,
0.0806012,
-0.21140786
],
[
0.13443446,
0.07515947,
-0.18880538
],
[
0.02758052,
0.24811174,
0.06718521
],
[
-0.02319213,
0.53277625,
0.17549084
],
[
-0.12820557,
-0.05151564,
0.05572676
],
[
-0.36646096,
-0.03615702,
0.13859689
],
[
-0.23859102,
-0.06675179,
0.113829
],
[
0.02826222,
0.15495128,
-0.29091592
],
[
0.02515516,
0.2100086,
0.0082437
],
[
0.08602297,
0.0855809,
0.12681528
],
[
0.00139102,
-0.1782497,
0.16905641
],
[
0.04849688,
-0.04666111,
0.24408829
],
[
-0.16330924,
-0.08907681,
-0.18046755
],
[
0.1092596,
-0.1513286,
0.1773737
],
[
0.19651987,
-0.39694661,
-0.33976773
],
[
0.22528903,
0.32863402,
0.09416441
]
] |
[
[
0.0017560075920938067,
0.0019820618081509336,
0.0017858449267417996
],
[
0.0019820618081509336,
-0.0009028619324614227,
0.002298500597369346
],
[
0.0017858449267417996,
0.002298500597369346,
-0.002063506886244036
]
] | false
| null | null | null | null | null | 0.561414
| 0.250677
| null |
CO_3449521533211792821333794
|
3449521533211792821333794222426709063861839132618083801671337736346708259453526148787869883631926906191101119646425868763937017782367390985593648126065526
|
297074879201184465346073408861918457947037561383339518591436222398866058157458942202072433178281915099542824830201210851501222228301639388794411489662320
|
[
[
8.13720238,
-0.05933064,
0.1178419
],
[
0.59462357,
7.45629246,
-0.08925555
],
[
1.33201607,
0.43232867,
6.11808488
]
] |
[
[
5.33439383773284,
7.331665156837172,
1.6492802337811068
],
[
6.103017967788939,
3.1364854781863905,
4.1250790959019135
],
[
5.42320654896355,
4.946896888245084,
2.250120591445588
],
[
6.031898211701701,
3.247419341626374,
0.5204321926828795
],
[
2.8416566206692804,
5.456347795934022,
0.2785842496036021
],
[
2.3700413583893996,
4.293860699884181,
5.677616700049242
],
[
3.4577144042234123,
1.897054221723685,
0.0820567829313532
],
[
3.571298270902047,
3.828591173754591,
1.826143495876995
],
[
7.734950937865167,
6.8838965463880175,
3.7288572750751627
],
[
6.590023221957288,
1.04935238592591,
5.558367937830991
],
[
1.9703029610594416,
6.440498947467913,
1.973777080606653
],
[
3.081242211338914,
0.6300493840404887,
2.8513334954515983
],
[
4.22151728094226,
0.3059733280068595,
5.033694647805557
],
[
7.104698166930344,
3.1393058455029883,
3.6970433937399387
],
[
7.627475578001899,
5.1501197395000915,
5.060527704421529
],
[
5.573787088454719,
6.596204744872612,
0.8958108049268844
],
[
5.613715388399972,
5.245733730098995,
1.2156924562882234
],
[
5.9737444125299675,
4.30990971048887,
0.24537585390304578
],
[
3.6632650386348495,
6.004385299949833,
5.4408123999071965
],
[
2.6919837358641945,
5.098993262560609,
5.029321328125813
],
[
2.6501143468790143,
2.176028715285087,
0.7578673251135125
],
[
2.7063741550084854,
3.176207406530317,
1.6950807204374732
],
[
1.455634558967892,
3.318313952580116,
2.3718818187918815
],
[
8.649488600353116,
2.3288738342011617,
2.0517705849554018
],
[
7.350463206601083,
2.1662965173442394,
2.651683134903642
],
[
7.99999825563597,
4.132430271832742,
4.046155950251801
],
[
7.559619126385983,
6.515143291866773,
4.7427202282310885
],
[
7.210146791381748,
7.440382513425567,
5.719095536574105
],
[
2.0986189165174394,
5.2444116470158715,
3.769427890499739
],
[
2.4482739082847154,
6.317760209285784,
2.94186347820404
],
[
3.4062864533260364,
7.235946296618665,
3.3796395752716624
],
[
4.032448391760594,
7.072444707947723,
4.618828480333271
],
[
1.1088251567456608,
1.4167356268172198,
0.6466171496499079
],
[
1.111893349561178,
4.272973881514231,
3.3406006595502635
],
[
6.51572464852401,
1.2874523537673632,
2.2918051958323145
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_12"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
9143241836665035652958625981525507667842066437652281551053314175516993507477477341729417340102184552259177026769694277381247197479939367480772624631202791
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_8891994874695154538810607
|
8891994874695154538810607645913064379806197141793387351738483866767110249637880261319361355231245253524954702778352538964069489897265654457119901849807864
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.012299
|
[
[
0.07078202,
0.0487527,
0.05583925
],
[
0.10880163,
0.07263852,
0.10020812
],
[
-0.01656515,
-0.10273253,
-0.06414363
],
[
0.01661282,
0.05382719,
-0.08034827
],
[
-0.06996597,
-0.07479478,
-0.01171722
],
[
0.04834189,
-0.03415395,
-0.05070707
],
[
-0.06786368,
-0.01182756,
0.00929651
],
[
-0.10480598,
-0.15308884,
0.11222585
],
[
0.06048106,
-0.13573877,
-0.01943698
],
[
0.05000198,
-0.03010951,
-0.04573014
],
[
-0.01774814,
-0.01250079,
0.14249965
],
[
-0.06491046,
-0.03217687,
-0.05340612
],
[
-0.21392831,
-0.18719103,
-0.16544532
],
[
0.0635336,
0.11160448,
-0.13317701
],
[
-0.10107974,
0.11509888,
0.21343927
],
[
0.0083256,
0.0676833,
-0.0858525
],
[
0.1545039,
-0.06200789,
-0.04532123
],
[
0.0249339,
-0.12948755,
0.06199728
],
[
0.12228064,
0.04662394,
-0.14825421
],
[
-0.0271243,
0.10442477,
-0.01861276
],
[
-0.00819613,
0.12130171,
-0.00699106
],
[
-0.04770575,
0.13692871,
0.03368475
],
[
0.0201736,
0.20590259,
-0.13058038
],
[
0.0342962,
0.14133044,
0.1964435
],
[
-0.04737648,
0.14068307,
0.16046765
],
[
-0.03928698,
-0.06832634,
-0.03281422
],
[
0.03369062,
0.08793973,
-0.062931
],
[
0.06217842,
-0.02741437,
-0.05317706
],
[
-0.01844745,
-0.04459479,
-0.01976288
],
[
-0.03465606,
-0.16482645,
0.05435526
],
[
-0.01147561,
0.01942457,
0.11125011
],
[
-0.02270376,
0.00568796,
-0.06672315
],
[
0.1494772,
-0.17594262,
0.06002619
],
[
-0.02105406,
-0.03400671,
0.02431057
],
[
-0.09352107,
0.00106879,
-0.04091176
]
] |
[
[
0.003940182398147749,
0.002280869438835841,
0.0009202352542529374
],
[
0.002280869438835841,
0.0010058386816275782,
0.0015420999145314704
],
[
0.0009202352542529374,
0.0015420999145314704,
0.00027741021447315334
]
] | false
| null | null | null | null | null | 0.328904
| 0.142542
| null |
CO_4431795017371338542935607
|
4431795017371338542935607136459221369222315528241087187513440490089150180608563420178206984855906919885510608104807904033490620750015498597668045847505334
|
5019536178297829438929552351222434478269317689356376262391314659530553252633655059188786545479390233673998484741535571652526982912020367293220014343296054
|
[
[
8.15141599,
-0.0639582,
0.12362457
],
[
0.59164049,
7.47762355,
-0.09799145
],
[
1.33807946,
0.4256426,
6.13993865
]
] |
[
[
5.3461016360331515,
7.347965117928817,
1.6498596070938965
],
[
6.117011177322349,
3.141629994561665,
4.145523341204707
],
[
5.43337547422257,
4.95820542929016,
2.24596368255979
],
[
6.0412217316321986,
3.259828022761121,
0.5143213817391967
],
[
2.8441152248036725,
5.467605265485822,
0.2633592143538196
],
[
2.371674450422446,
4.299984134809915,
5.690461186288127
],
[
3.4564884076915003,
1.902512465133838,
0.0862278794943406
],
[
3.5805259218518986,
3.8259496896098764,
1.8391380277898448
],
[
7.750718921137474,
6.8846642515235414,
3.7420512067640965
],
[
6.612622154133781,
1.0323754122984334,
5.58346556175626
],
[
1.9658027653573966,
6.454824016961103,
1.9787483421418421
],
[
3.080666927735466,
0.626652648057938,
2.8664333290544257
],
[
4.232330378588284,
0.29468476635945595,
5.046505709834436
],
[
7.117573379301616,
3.141519487243671,
3.7090630636162176
],
[
7.642838525739531,
5.151617053109547,
5.074119835349549
],
[
5.586544105927084,
6.611443715551959,
0.8931722967808615
],
[
5.625556342082931,
5.258719029365106,
1.2142426422934773
],
[
5.98287643433299,
4.318003226209636,
0.24234585134151632
],
[
3.6714917866394208,
6.01571549448549,
5.450011849178291
],
[
2.695904024060614,
5.107135100047683,
5.03770462382751
],
[
2.6518172532303566,
2.1872158191084305,
0.7594533318235283
],
[
2.7085381369667467,
3.1862346346538706,
1.7010508634555914
],
[
1.4565267930372223,
3.3291305730234333,
2.3820814687934746
],
[
8.660587485476539,
2.332347291123607,
2.0623880626637163
],
[
7.360359022693053,
2.171513573027338,
2.6641052507882943
],
[
8.013501672349149,
4.131913064997251,
4.062678409843857
],
[
7.570500000796464,
6.519483120877953,
4.754606434588469
],
[
7.225311881706977,
7.448170134285987,
5.735877135857897
],
[
2.1023748282274126,
5.25550581873285,
3.780563750531104
],
[
2.44716884409022,
6.330608451371872,
2.9511708489863007
],
[
3.40768474260247,
7.248298181161057,
3.3877549625469126
],
[
4.0361277483500935,
7.0816418643227035,
4.624192750864802
],
[
1.1097236173784144,
1.42391629141259,
0.6592902844477959
],
[
1.11846724310296,
4.272753203815839,
3.3482461368988266
],
[
6.53018483189986,
1.297777970851627,
2.3079357531593545
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_13"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
4426954379093025754399917915683010583413337976422570037687202724555531463536436473506222877280473811312134980141285590170133365439841363541335072347750673
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_9310202389272167228421339
|
9310202389272167228421339879419652010054274210332194305951493721233832959647594579837116950921879223569693142234745262323843202294345463502249498126684847
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.015722
|
[
[
0.08616903,
0.01932045,
0.01934936
],
[
0.13470534,
0.06273458,
0.07353858
],
[
-0.0184918,
-0.10325942,
-0.03487825
],
[
0.0194089,
-0.01564955,
-0.05359951
],
[
-0.0541792,
-0.06297284,
0.00707414
],
[
0.07577037,
0.01717018,
-0.0980681
],
[
-0.04020665,
-0.01750319,
-0.01166139
],
[
-0.10575255,
-0.12780143,
0.11063673
],
[
0.05451984,
-0.1183458,
-0.03900276
],
[
0.04267985,
0.02155522,
-0.0561614
],
[
0.01771873,
-0.02603768,
0.21720681
],
[
-0.07199653,
-0.08293759,
-0.01517876
],
[
-0.24575084,
-0.21055299,
-0.17767377
],
[
0.03721735,
0.17553208,
-0.0555172
],
[
-0.13496243,
0.15929589,
0.29188381
],
[
0.0003177,
0.05164782,
-0.07346809
],
[
0.16880263,
-0.07580111,
-0.13597336
],
[
0.02930986,
0.0309806,
0.0057131
],
[
0.0317286,
-0.02904765,
-0.20616038
],
[
0.02056762,
0.11547004,
0.07155995
],
[
-0.07588824,
0.14304054,
0.07880421
],
[
-0.08110764,
0.08638411,
0.01804496
],
[
0.04338838,
0.04864566,
-0.2801909
],
[
0.10881387,
0.23123461,
0.26257784
],
[
0.10935225,
0.23010429,
0.17270097
],
[
0.05158093,
-0.06978292,
-0.10045861
],
[
0.03693671,
0.05621015,
0.04417923
],
[
0.07894516,
-0.13966401,
-0.08103424
],
[
-0.06658969,
-0.10477815,
-0.08886442
],
[
-0.05089832,
-0.15869767,
0.0020156
],
[
-0.04054951,
0.05024266,
0.04914899
],
[
0.04344499,
0.04972644,
-0.0133336
],
[
0.16882109,
-0.18779594,
0.00417791
],
[
-0.12346237,
0.14162167,
0.19996475
],
[
-0.25036343,
-0.16028905,
-0.10735219
]
] |
[
[
0.004913788778211586,
0.0024040666865284468,
0.0005230273860703186
],
[
0.0024040666865284468,
0.001846588897622741,
0.0011752101332372657
],
[
0.0005230273860703186,
0.0011752101332372657,
0.0013277869570570632
]
] | false
| null | null | null | null | null | 0.36918
| 0.171749
| null |
CO_8698016105780121365776281
|
8698016105780121365776281716924694491378593825473186213603391969723050987381220495395047922149130329393758155244464761953242396770418499373499485573364196
|
6382128956544580254987035319233869891054924162993015616482642487714900329599273399134322746330420591162214377647033819339044089791378834228213182200212656
|
[
[
8.15814014,
-0.0661474,
0.12636022
],
[
0.59022927,
7.48771482,
-0.10212422
],
[
1.34094792,
0.42247957,
6.15027719
]
] |
[
[
5.351642390472629,
7.355675557047964,
1.6501344681000778
],
[
6.123632278444554,
3.144064678247305,
4.155198697298603
],
[
5.438185249414361,
4.963559180771769,
2.243989133972252
],
[
6.045630585469656,
3.2657047608179695,
0.5114224431410683
],
[
2.845276994614639,
5.472932205533358,
0.25614824059667696
],
[
2.3724449047581864,
4.3028834364140796,
5.69653385029324
],
[
3.45590633463943,
1.9050955838617467,
0.0882027198132835
],
[
3.5848952087654933,
3.8246911952811535,
1.8452954094189462
],
[
7.758181582605609,
6.88501937181324,
3.7482987907709218
],
[
6.623317857131798,
1.0243359759700479,
5.595344405190114
],
[
1.9636723630817847,
6.461599863830186,
1.9811029488376288
],
[
3.080392431418454,
0.6250454712989488,
2.873578650036509
],
[
4.237445382370998,
0.2893436776144596,
5.0525617705085955
],
[
7.123663858342999,
3.142567995518334,
3.714747403261457
],
[
7.650106967417836,
5.152323802548889,
5.080548681271909
],
[
5.5925811697703445,
6.618652781609023,
0.8919235413085111
],
[
5.631158941845708,
5.264863876174681,
1.2135542863393323
],
[
5.987196705817048,
4.321832137555843,
0.24091069291245137
],
[
3.6753833130148594,
6.021078269181832,
5.454359436203708
],
[
2.69775729865542,
5.110988733044779,
5.041666281553689
],
[
2.6526212016450876,
2.1925131380105154,
0.7602013090625627
],
[
2.709560915405787,
3.190980711227642,
1.7038754019066078
],
[
1.4569484774888304,
3.334249743084703,
2.386909053915669
],
[
8.665836224286071,
2.333993224042931,
2.067409868966293
],
[
7.365038567705371,
2.1739856759414415,
2.669980503030912
],
[
8.019890188945059,
4.131665756605262,
4.070497131403764
],
[
7.57564706563639,
6.521533807177173,
4.760228911324551
],
[
7.232487715210561,
7.45185175139496,
5.743817899243428
],
[
2.1041520786476,
5.260754383805281,
3.78583368610822
],
[
2.446645308653764,
6.336685501973828,
2.9555772728647005
],
[
3.4083458842066463,
7.254139460194771,
3.3915964516770116
],
[
4.037867105765826,
7.085992211000248,
4.626727019325469
],
[
1.1101494854309735,
1.4273132464674438,
0.6652932332709145
],
[
1.1215800194815835,
4.272643051132287,
3.351866001905149
],
[
6.537025750640356,
1.302669357674415,
2.3155679463752663
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_14"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
10630382034024998940678528747070061036323541509985655410002131777423947339307394462975782684048371632317427078346434658623162115012665150430741001833618247
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_6205686886233021173868818
|
6205686886233021173868818231306934870962827593758360505449129024216716512721211488755682746174550076314630546878416186482765229662141868293562077245047753
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.034658
|
[
[
0.10157051,
-0.0165132,
-0.03613035
],
[
0.12591883,
0.05217305,
0.05074691
],
[
-0.0020888,
-0.08138796,
-0.05727954
],
[
0.02297762,
-0.09423878,
-0.02168453
],
[
-0.04933887,
-0.03035569,
-0.03341067
],
[
0.09803264,
0.06223016,
-0.12269407
],
[
-0.03022363,
0.00288524,
0.00588632
],
[
-0.0213823,
-0.0255211,
0.12123913
],
[
0.04619476,
-0.09446034,
-0.05201682
],
[
0.03561679,
0.01869771,
-0.05605803
],
[
0.00441951,
-0.04033009,
0.19809159
],
[
-0.06787183,
-0.10166288,
0.01090592
],
[
-0.0977307,
-0.07780599,
-0.11078591
],
[
-0.1082689,
0.13127264,
0.02904112
],
[
-0.0580789,
0.05576547,
0.07282397
],
[
0.00920824,
-0.07290084,
-0.01990821
],
[
0.09709671,
0.04352137,
-0.04791352
],
[
0.03884942,
0.11285154,
-0.0313483
],
[
0.01989924,
-0.09384009,
-0.08331054
],
[
-0.02142868,
0.0469728,
0.03344444
],
[
-0.05242042,
0.07361799,
0.06015127
],
[
-0.04602815,
0.03182921,
-0.03788447
],
[
0.00436112,
0.1126852,
-0.13312811
],
[
0.08666528,
0.06800933,
0.11048451
],
[
-0.02773934,
-0.02174945,
0.00445786
],
[
0.12275554,
0.20220468,
0.07017144
],
[
0.05851189,
-0.07079634,
0.08812523
],
[
0.05351541,
-0.0234786,
-0.05076979
],
[
-0.07019871,
-0.11542095,
-0.03105889
],
[
0.0071024,
-0.08243945,
0.01056644
],
[
-0.10323153,
0.01411873,
-0.03068201
],
[
-0.02979203,
-0.00327048,
-0.0626499
],
[
0.06455697,
-0.12891369,
0.04864773
],
[
-0.10617127,
0.16280439,
0.14918463
],
[
-0.10525882,
-0.01655363,
-0.04525484
]
] |
[
[
0.0035895055547174293,
0.0011957822346973048,
0.00007398967034034504
],
[
0.0011957822346973048,
0.0014859453377938094,
0.0004839029292618673
],
[
0.00007398967034034504,
0.0004839029292618673,
0.0012103571321816656
]
] | false
| null | null | null | null | null | 0.246738
| 0.120478
| null |
CO_1252249409438425972430232
|
12522494094384259724302320614197163118379711648802096668131691096123783793240166562487652694399249880983297679968637045982069959596448536610561008040994725
|
11753024310392570537726112487308176122295048449443533799331586378452179571517709608500807166372061639443483751296363883781050418895218529715079303077383632
|
[
[
8.15936943,
-0.07234288,
0.12898821
],
[
0.58478273,
7.49752856,
-0.10885137
],
[
1.34258958,
0.41655501,
6.16142807
]
] |
[
[
5.351955741147176,
7.360500065317256,
1.648369926681133
],
[
6.126987761169832,
3.1435821079413397,
4.166187627887178
],
[
5.436764307523106,
4.964061590043581,
2.2389199945221914
],
[
6.044694259378471,
3.268955282594932,
0.5056000072199723
],
[
2.84098127523569,
5.475440225221428,
0.24588902645808589
],
[
2.3702371110907885,
4.303134876031298,
5.699979544111257
],
[
3.450706889783708,
1.9058850622498213,
0.0897072891873041
],
[
3.5836288913895045,
3.81786509704031,
1.85317296493474
],
[
7.7582745910437065,
6.877169844060113,
3.752353595930259
],
[
6.6305234734936995,
1.010415922148909,
5.606995730496083
],
[
1.956698488871679,
6.466187219148152,
1.985596872719352
],
[
3.0756735220287434,
0.6195617204289172,
2.8810816680336924
],
[
4.235441869697401,
0.276298593981402,
5.055510639724628
],
[
7.12392676925068,
3.1419164974344214,
3.7186865086851766
],
[
7.647541937750777,
5.149817710522741,
5.0903703997747245
],
[
5.592261060221094,
6.623691781427319,
0.8870503192380378
],
[
5.633604134201651,
5.266832023535921,
1.2085521309626421
],
[
5.985941204650282,
4.323068711469379,
0.23772005181255268
],
[
3.6744485232635777,
6.022547563146716,
5.453460571642387
],
[
2.695401685117912,
5.113782342322414,
5.0452598532498
],
[
2.6490480679463944,
2.1994120258901364,
0.7615427869002304
],
[
2.705612115712547,
3.195716455581354,
1.70634382579769
],
[
1.4552783115528225,
3.339166466703201,
2.3868424242316304
],
[
8.665401773269453,
2.3349460682156815,
2.0761993313778486
],
[
7.365052785868375,
2.1764183298936146,
2.6783492977972245
],
[
8.019531017773785,
4.124581545466719,
4.075959665528373
],
[
7.572816200232499,
6.518644207611987,
4.764747009829937
],
[
7.232662462663731,
7.447370279454318,
5.748736827173618
],
[
2.1008283527445153,
5.262098879723609,
3.788695781936509
],
[
2.440065863386878,
6.337845238566355,
2.9588066851675743
],
[
3.402129534898633,
7.257665059334079,
3.394525820603843
],
[
4.033781335789712,
7.087194893132062,
4.626710264069279
],
[
1.1118323749405088,
1.4273143344897434,
0.6722144990308714
],
[
1.1202770472024264,
4.2722798436278815,
3.3578703543274946
],
[
6.534883943321795,
1.3023422543015204,
2.321813141934007
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_15"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
10993998947975063996533652935382693228026328440826867828133678358030565546603089771933270737591435708156603276435011188173664091008292426261958410479323807
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_1071109744768149464337593
|
10711097447681494643375931313472528156801277267309636394725662111779150878793184980751538374682037347739432049714736803847818207532357797824511562708441538
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.040727
|
[
[
0.11644261,
-0.05104057,
-0.09000732
],
[
0.11816514,
0.04202022,
0.02772788
],
[
0.01410366,
-0.06011134,
-0.07894462
],
[
0.02656494,
-0.17229715,
0.00947478
],
[
-0.04452092,
0.00160743,
-0.07317941
],
[
0.11947137,
0.10585272,
-0.1463007
],
[
-0.02120264,
0.02333047,
0.0234987
],
[
0.06065323,
0.07142242,
0.13260324
],
[
0.03818332,
-0.07167341,
-0.0643814
],
[
0.02883077,
0.01611779,
-0.05605379
],
[
-0.00853792,
-0.05416961,
0.17977256
],
[
-0.06387582,
-0.12032855,
0.03662771
],
[
0.05178366,
0.05551184,
-0.04430512
],
[
-0.25541647,
0.08875838,
0.1142707
],
[
0.01518108,
-0.04071002,
-0.13745987
],
[
0.01835349,
-0.1926796,
0.03156261
],
[
0.02692786,
0.15846268,
0.03891828
],
[
0.04784328,
0.19303392,
-0.0673632
],
[
0.00843771,
-0.15814968,
0.03684752
],
[
-0.06200871,
-0.0192787,
-0.00354342
],
[
-0.0293327,
0.00537484,
0.04085377
],
[
-0.01022485,
-0.01888144,
-0.09401959
],
[
-0.03382289,
0.17627123,
0.01135581
],
[
0.06309094,
-0.09147232,
-0.03619317
],
[
-0.15686545,
-0.26688864,
-0.16190057
],
[
0.19681067,
0.46638403,
0.23455902
],
[
0.07955556,
-0.1943663,
0.13058026
],
[
0.02908358,
0.08970161,
-0.02085192
],
[
-0.07380844,
-0.12572914,
0.02538059
],
[
0.06277776,
-0.00818784,
0.01826546
],
[
-0.16438178,
-0.02017906,
-0.10871705
],
[
-0.1059122,
-0.05847724,
-0.11239378
],
[
-0.03583937,
-0.07211296,
0.09008972
],
[
-0.08873484,
0.18334646,
0.09921278
],
[
0.03222438,
0.11953751,
0.01401353
]
] |
[
[
0.0022711601160320715,
0.000009955344368984567,
-0.00035552658964376773
],
[
0.000009955344368984567,
0.001104093841487167,
-0.00022127183445167395
],
[
-0.00035552658964376773,
-0.00022127183445167395,
0.001069284801537406
]
] | false
| null | null | null | null | null | 0.557913
| 0.160838
| null |
CO_4645743440490459937606597
|
4645743440490459937606597987177968016097948519004590856440372619182554898985658805920009081685636854158956200647393602750596848402772281368271426703629658
|
12079013506919361854741027374519843283143939422626316736557359117795793379379307071822353501921299652022008331180055058087228034559832194225224722813352193
|
[
[
8.16056481,
-0.07836748,
0.13154371
],
[
0.5794864,
7.50707164,
-0.11539298
],
[
1.34418596,
0.41079384,
6.17227141
]
] |
[
[
5.352261021089018,
7.365188512785215,
1.6466556083333264
],
[
6.130249937361133,
3.1431110008949474,
4.176879290616486
],
[
5.435381070011333,
4.964554552060757,
2.2339804059004362
],
[
6.043779789352325,
3.2721252281972735,
0.49992562173664457
],
[
2.8368038776298823,
5.477881897371554,
0.2359033529548204
],
[
2.3680881813062222,
4.3033847933695375,
5.703322578328347
],
[
3.4456502472935515,
1.906654953607995,
0.09117199582106969
],
[
3.5824048032057587,
3.8112112136184977,
1.8608517550890167
],
[
7.758371430888798,
6.869523324895344,
3.7563063129936713
],
[
6.637534924996422,
0.9968687228825251,
5.618332627612794
],
[
1.9499188208100149,
6.4706437497178255,
1.9899773443322826
],
[
3.071085539331203,
0.6142294906012868,
2.8883808092501946
],
[
4.233495162685337,
0.26361458132107163,
5.058369858680366
],
[
7.124179392513526,
3.1412889312604264,
3.722510579522278
],
[
7.64504781154113,
5.147380005250583,
5.099925481191771
],
[
5.591948924523582,
6.628592457904516,
0.8823078961450035
],
[
5.63598147598553,
5.26874577526741,
1.2036823067808942
],
[
5.984720033061442,
4.324271745031929,
0.23461510739720617
],
[
3.6735373123594828,
6.023981895421352,
5.452575113278888
],
[
2.69310890061384,
5.116503693946232,
5.048749320133755
],
[
2.6455689782744463,
2.206129766390764,
0.7628430129075026
],
[
2.701769669576457,
3.2003270152815766,
1.7087427176550762
],
[
1.4536513034151228,
3.3439537531879244,
2.386771526167425
],
[
8.66497639644108,
2.33587665803295,
2.0847491684887203
],
[
7.365062423652058,
2.178790517164744,
2.686486936985373
],
[
8.019183796466267,
4.117688856606153,
4.081273426985247
],
[
7.570064546531407,
6.515832568042329,
4.769141239439748
],
[
7.232835361033624,
7.443005757101755,
5.753522858753073
],
[
2.0975967710521006,
5.26340571724385,
3.7914796317483943
],
[
2.43367030272881,
6.338968960031784,
2.9619535281740417
],
[
3.3960855590068344,
7.261092192805307,
3.397378435085219
],
[
4.029808089329879,
7.088366052557293,
4.626689357255107
],
[
1.1134712981303176,
1.4273073760396848,
0.678957320460329
],
[
1.1190126978980641,
4.271920226015319,
3.3637171535574186
],
[
6.532797962546716,
1.3020310850748595,
2.3278835041686596
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_16"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
10462643926556222631853619351428050604948609624782856885058595182834894541224192073997542479579127038799467716641386938395208502231603051852847367439658908
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_4645433422889796659103593
|
4645433422889796659103593661727757324049049051678865743620910118235666858126128974415505390601526905095538543581364408709566501241572210112352303814967645
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.055685
|
[
[
0.11763723,
-0.08396638,
-0.11904446
],
[
-0.1235534,
0.04370276,
0.1111288
],
[
0.02762323,
-0.03587849,
-0.06215446
],
[
0.0192359,
-0.02643285,
-0.00835471
],
[
0.00472805,
0.01388078,
-0.03350744
],
[
0.08348329,
0.02854151,
-0.07173706
],
[
-0.00646326,
0.04069248,
0.0390659
],
[
0.08821728,
0.11619279,
0.11153456
],
[
0.01615237,
-0.09213064,
0.03496729
],
[
0.02265845,
0.05030109,
-0.06212485
],
[
-0.05778689,
-0.0599308,
0.07872617
],
[
-0.04900442,
-0.06292708,
0.00028405
],
[
0.12107284,
0.12294224,
-0.01413063
],
[
0.19003626,
0.18941491,
0.04051728
],
[
0.08063634,
-0.0451641,
-0.09795115
],
[
0.03347375,
0.03373019,
-0.01356311
],
[
-0.02284874,
0.01218982,
0.0865954
],
[
0.05097018,
-0.02771166,
-0.00090726
],
[
-0.01650938,
-0.07507047,
-0.00777528
],
[
-0.06554252,
-0.04721631,
-0.09630875
],
[
0.01432916,
-0.13481674,
-0.05827862
],
[
0.07095889,
0.09355611,
-0.01529262
],
[
-0.14189762,
0.12418135,
0.11926929
],
[
-0.02205572,
-0.16046662,
-0.08448461
],
[
0.00093436,
0.03727343,
0.0093043
],
[
-0.16565619,
0.10120837,
0.1044443
],
[
0.09206159,
0.01217432,
-0.01896076
],
[
0.0124529,
-0.00053267,
0.0503235
],
[
0.03839078,
0.03810715,
0.06372987
],
[
0.00511991,
-0.07455833,
0.05584314
],
[
-0.12062568,
-0.06121583,
-0.05714311
],
[
-0.09374681,
-0.09860665,
-0.04463279
],
[
-0.10071294,
-0.02491051,
0.09492563
],
[
0.03104021,
0.14981917,
-0.05654563
],
[
-0.13480942,
-0.09637234,
-0.07776219
]
] |
[
[
-0.0005999333016855866,
-0.0014631654772427449,
-0.000698707155919573
],
[
-0.0014631654772427449,
-0.000794903391714752,
-0.0006737373183369822
],
[
-0.000698707155919573,
-0.0006737373183369822,
0.00023066189782214552
]
] | false
| null | null | null | null | null | 0.271355
| 0.121389
| null |
CO_7111103278282233684902797
|
7111103278282233684902797133190504396483375986874063979751992972143664349960799713560675358428648748333843998923575484064358348109203060197811512398078348
|
10104767477484664518937345049168611767462923558738355369425026342326575565933069313053142385469694712501879566755882741509487020060539169696142487915112861
|
[
[
8.15788694,
-0.08465633,
0.13480954
],
[
0.57364737,
7.51528433,
-0.12182567
],
[
1.34568013,
0.4049481,
6.18233021
]
] |
[
[
5.352386962453306,
7.367416715400314,
1.6434547652571208
],
[
6.1333305345828455,
3.1428687894929794,
4.188256912386575
],
[
5.431747703784946,
4.962816932461504,
2.2274070558476025
],
[
6.040459311433607,
3.271274711361753,
0.49469213154336716
],
[
2.8302004262597578,
5.479204899886239,
0.2244455904840793
],
[
2.367485286880512,
4.304980535734591,
5.703015250845817
],
[
3.438305801549038,
1.9074710830526351,
0.093489089889501
],
[
3.5807347236408686,
3.8048630651580533,
1.8715124973179171
],
[
7.755752230620835,
6.858680432643338,
3.7592253643020497
],
[
6.642640393957977,
0.9830418538086942,
5.628364023823657
],
[
1.9418819378262413,
6.472800170663289,
1.9980823120510662
],
[
3.0637970265874808,
0.6062654171570837,
2.8963402370381943
],
[
4.230844614651624,
0.251633536202034,
5.059695244585556
],
[
7.116243269982247,
3.14179617446117,
3.728609430052019
],
[
7.63943955916929,
5.143034699623437,
5.106852778043364
],
[
5.589328030703235,
6.628383263681426,
0.8785090307820467
],
[
5.636334613762523,
5.272684508718076,
1.1997657215469986
],
[
5.98150083153446,
4.328329991842047,
0.23063948871772402
],
[
3.671380184837715,
6.021185676593232,
5.451711748092778
],
[
2.6885682781602798,
5.117986377164562,
5.051620647478627
],
[
2.640138445044535,
2.212752986429136,
0.7651287932339195
],
[
2.6963810238963934,
3.204087088179446,
1.709348613693931
],
[
1.450753872636574,
3.3517522689782226,
2.3866400923041
],
[
8.661751300491806,
2.3345518747373837,
2.0932555209532535
],
[
7.358627038984143,
2.175576845071221,
2.69183868173486
],
[
8.019134158628436,
4.118900174389252,
4.091336507067379
],
[
7.565466015999861,
6.507731219546962,
4.77611404969352
],
[
7.230516496332048,
7.4387263972256905,
5.757704675970063
],
[
2.092039138537685,
5.261225664978083,
3.794430361864668
],
[
2.4272814994050673,
6.33863316787413,
2.9653982882088044
],
[
3.385145906948949,
7.262728269031224,
3.3980212769340716
],
[
4.021967493431986,
7.086985892313178,
4.62403373610191
],
[
1.113984151770604,
1.4255629616976024,
0.6877678454912182
],
[
1.1156498318835124,
4.274316250498251,
3.3712944176432074
],
[
6.528284463279074,
1.3038399926943287,
2.334529275543152
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_17"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
12892316057650217977350639553578673225701832984882275836721478781259598430791591656245022427052853984133530629662858374446552822891268652181289216987856500
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_1278472317948062124486834
|
12784723179480621244868341663144101200574229870553688209838877552541073164044283683265325428426300339169845144741756210201943963123037614980270867290799492
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.05635
|
[
[
0.11791247,
-0.09235702,
-0.12640565
],
[
-0.18602299,
0.04402033,
0.13349871
],
[
0.03114708,
-0.02964951,
-0.05805617
],
[
0.01747353,
0.01008322,
-0.01267055
],
[
0.01726745,
0.01693058,
-0.02343611
],
[
0.07432281,
0.00866942,
-0.05268478
],
[
-0.00294312,
0.04526422,
0.04326157
],
[
0.09436361,
0.12683946,
0.1061004
],
[
0.01059294,
-0.09714453,
0.05992937
],
[
0.02116871,
0.05889604,
-0.06367867
],
[
-0.07052849,
-0.06134422,
0.05291026
],
[
-0.04526559,
-0.04822587,
-0.00900602
],
[
0.13882749,
0.14008363,
-0.00650493
],
[
0.30301463,
0.21404975,
0.02060156
],
[
0.09725377,
-0.0465179,
-0.08774782
],
[
0.03734906,
0.09182233,
-0.02498186
],
[
-0.03533819,
-0.02566221,
0.09906301
],
[
0.05177969,
-0.08338199,
0.01606183
],
[
-0.02279177,
-0.05396462,
-0.01921895
],
[
-0.06656313,
-0.05428964,
-0.11981178
],
[
0.02530255,
-0.17073396,
-0.08386898
],
[
0.0924503,
0.12293759,
0.00500719
],
[
-0.16949771,
0.11096001,
0.14661873
],
[
-0.04355777,
-0.17795518,
-0.0965851
],
[
0.04215511,
0.11547972,
0.05313597
],
[
-0.25774041,
0.00951698,
0.07197244
],
[
0.09522258,
0.06524207,
-0.05686369
],
[
0.0084643,
-0.02346367,
0.06805603
],
[
0.06752186,
0.08022023,
0.07375654
],
[
-0.00967271,
-0.09153616,
0.06523127
],
[
-0.1094704,
-0.07149058,
-0.04389336
],
[
-0.09057037,
-0.10889445,
-0.02740096
],
[
-0.11697583,
-0.0126628,
0.09619701
],
[
0.06197166,
0.14080752,
-0.09688782
],
[
-0.17862311,
-0.15254877,
-0.10169867
]
] |
[
[
-0.0013337279562430624,
-0.0018332967488524224,
-0.0007850370200583569
],
[
-0.0018332967488524224,
-0.0012952328682488288,
-0.0007816672167982743
],
[
-0.0007850370200583569,
-0.0007816672167982743,
7.993563152609948e-7
]
] | false
| null | null | null | null | null | 0.371564
| 0.143636
| null |
CO_1224090719405426243222881
|
12240907194054262432228817857835389018436374783455062597239001951095868307354740606752550761429836373131289004035867808735360874294761882012643366356443894
|
3999464282532575252026826289336657867046417383330942184587423272684691424089879693185339744510820990483877121426695931182132283625203995944021807082026643
|
[
[
8.15720605,
-0.08625534,
0.13563992
],
[
0.57216273,
7.51737251,
-0.12346126
],
[
1.34606005,
0.40346175,
6.18488778
]
] |
[
[
5.352418850396407,
7.367982936360567,
1.6426409609810797
],
[
6.134113636867875,
3.1428070286235394,
4.191150260855123
],
[
5.4308237443168705,
4.962375334247794,
2.225735047926423
],
[
6.039614917347977,
3.271058658258535,
0.4933608665680303
],
[
2.8285213824069353,
5.4795416653160265,
0.22153160572374622
],
[
2.367331690456559,
4.305386893177353,
5.702936253984493
],
[
3.4364384425753043,
1.9076787131941049,
0.094078352053847
],
[
3.5803105976328893,
3.8032478921621946,
1.8742245204165908
],
[
7.755086655742186,
6.8559226696439275,
3.75996820140879
],
[
6.643938580845535,
0.9795256071504334,
5.6309150479138435
],
[
1.9398389311382402,
6.473347918084393,
2.000144149131867
],
[
3.0619442734819113,
0.6042403856418508,
2.8983644030223106
],
[
4.230170712253835,
0.2485874641235583,
5.060031589191384
],
[
7.1142252215587405,
3.1419257692850335,
3.730159790388758
],
[
7.638013655341453,
5.141929893108989,
5.108614208972308
],
[
5.588661615207714,
6.628329785132288,
0.8775432314471631
],
[
5.636424052434366,
5.273686118592321,
1.1987694730365053
],
[
5.980682010602002,
4.32936217809285,
0.229628214377812
],
[
3.6708316119868845,
6.020474789882547,
5.451491825677717
],
[
2.6874136622549605,
5.118363741565723,
5.05235042071781
],
[
2.6387575100189546,
2.2144375183639475,
0.7657097828868531
],
[
2.6950108376450626,
3.2050435431859166,
1.7095024071786966
],
[
1.450016879662835,
3.3537357343349816,
2.3866060712814487
],
[
8.660931208530465,
2.334215086334643,
2.095418573823751
],
[
7.356990792492444,
2.1747600635729976,
2.693199313814092
],
[
8.019121207250747,
4.119208209538191,
4.093895379556813
],
[
7.564297050794153,
6.505670775530403,
4.777887495990089
],
[
7.2299269633988406,
7.437638094721043,
5.758768057492955
],
[
2.090626310798705,
5.2606711991614405,
3.795180799286557
],
[
2.425657401756456,
6.33854749743377,
2.966274594226954
],
[
3.382364618269673,
7.263144374790172,
3.3981846870326633
],
[
4.019973997382343,
7.086635210901748,
4.623358064494673
],
[
1.1141148588046503,
1.4251187322498577,
0.6900090468780017
],
[
1.1147948995665036,
4.2749253301431835,
3.3732215113893105
],
[
6.52713653211357,
1.304300454005761,
2.336218729087023
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_18"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
12087955345977700983166219221391697286001006077439905770230857344949923093901006898640327708404763693286483500591113943896522945925309845448811055876472780
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_1307963618230116651247259
|
13079636182301166512472594056120976050595868872846482536118783449599755689036185302041371075753266540808931422266432417523292822036678716834090276929415510
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.068184
|
[
[
0.07889093,
-0.00177563,
-0.04125102
],
[
-0.0518789,
0.0514468,
0.05077291
],
[
0.01552901,
-0.0313077,
0.07714271
],
[
0.01349656,
0.07289976,
-0.01011305
],
[
0.0470067,
0.01112071,
0.00453595
],
[
0.02050442,
-0.09367107,
0.0248167
],
[
0.09102622,
-0.00318514,
-0.03509826
],
[
0.07291302,
0.12732077,
0.0615496
],
[
0.01207875,
-0.0484214,
0.02891968
],
[
0.01382577,
0.00253589,
-0.0368734
],
[
-0.1016576,
-0.07754993,
-0.00857942
],
[
-0.04592464,
-0.01228898,
-0.0426411
],
[
-0.01526343,
0.00867655,
-0.06066992
],
[
-0.04620906,
-0.04493953,
0.01732655
],
[
0.03723193,
0.09704768,
0.14050162
],
[
0.06069677,
0.00915027,
-0.03799023
],
[
0.00072164,
-0.10203277,
-0.1254308
],
[
0.0261616,
-0.08047833,
0.07066784
],
[
-0.0945084,
-0.01991247,
-0.07984729
],
[
0.09550962,
-0.01540539,
-0.00050485
],
[
-0.05777878,
0.00613758,
0.15540076
],
[
-0.06919804,
-0.00164621,
-0.01322185
],
[
-0.01171297,
-0.11951473,
-0.04971959
],
[
-0.08960354,
0.02119104,
0.08487968
],
[
-0.07570562,
-0.03544503,
-0.03341051
],
[
0.00573658,
-0.06794189,
-0.15023631
],
[
0.0662808,
0.09491169,
-0.00107247
],
[
0.04526724,
0.00219736,
-0.04942205
],
[
0.02506065,
0.08470682,
-0.01725714
],
[
-0.05909465,
-0.01734417,
-0.03004975
],
[
-0.01681392,
-0.08623996,
0.03618389
],
[
0.13153132,
0.07047526,
0.08722435
],
[
-0.05220311,
-0.00836906,
0.0116571
],
[
-0.11517323,
0.08633556,
-0.07651785
],
[
0.04325636,
0.12131564,
0.0483275
]
] |
[
[
-0.0007271683751185093,
-0.0014643986870988552,
-0.000741962749029773
],
[
-0.0014643986870988552,
-0.0007457591469555914,
0.00014830974744928696
],
[
-0.000741962749029773,
0.00014830974744928696,
-0.0011009761639882245
]
] | false
| null | null | null | null | null | 0.174772
| 0.10321
| null |
CO_8370735943419158325767149
|
8370735943419158325767149713233198755047094909346258416693969914653386370610217691938110233730508901873095701023880996283129700575918744294078929880176216
|
2285378168714898762162781348832072478447610114692945030676188970466027498120804782800671477090683007457116726641740513927610610309285030257088159520347902
|
[
[
8.15757722,
-0.08817295,
0.14035728
],
[
0.57053305,
7.52784754,
-0.12779836
],
[
1.34940541,
0.40006913,
6.1946259
]
] |
[
[
5.36118544637986,
7.373251121297263,
1.6392017069407618
],
[
6.136997947041176,
3.14854412399859,
4.206920842888009
],
[
5.432968649025008,
4.964818164798448,
2.220342866577704
],
[
6.040757594451333,
3.27465517293792,
0.4901002548353158
],
[
2.826482488066634,
5.484482264793211,
0.21199609626163762
],
[
2.372672404686017,
4.3108717263672425,
5.7027423244280975
],
[
3.43168943057855,
1.9118747859049674,
0.0983904896269556
],
[
3.5845490298195988,
3.803836147246233,
1.8882684287713445
],
[
7.759733451072168,
6.850317979495372,
3.767173211887287
],
[
6.653186543894098,
0.9727798511518005,
5.640297454525802
],
[
1.934875555904774,
6.477417924866528,
2.010710336508166
],
[
3.0560417448612527,
0.597926851749608,
2.906319739798927
],
[
4.233748091981081,
0.2440142898238201,
5.062044111973082
],
[
7.119022198407029,
3.152892364394825,
3.738460278443766
],
[
7.641400634028184,
5.1432445332245775,
5.1155695058737765
],
[
5.592480521057113,
6.635524372987946,
0.8759141324553157
],
[
5.640667312936302,
5.281501867641246,
1.1997870369897252
],
[
5.983189758807054,
4.335528097730898,
0.2284431680251178
],
[
3.6735985322465226,
6.021507943547866,
5.452220359256322
],
[
2.686033521434954,
5.122507690057091,
5.053710105905261
],
[
2.636479856454207,
2.2186319686988205,
0.7667905248338979
],
[
2.6951009135415354,
3.214292602725566,
1.7114006632306211
],
[
1.4458166080517318,
3.3660406903963422,
2.3910397406958377
],
[
8.661485012446663,
2.3340516770306445,
2.1032620350230617
],
[
7.35623491346325,
2.179432557339156,
2.7014501729369766
],
[
8.018461287121696,
4.126685181033744,
4.107529213830856
],
[
7.569138538912018,
6.506575028503584,
4.785904760483242
],
[
7.235309165223786,
7.4402965813203465,
5.767353722578758
],
[
2.0911679811356327,
5.264183987442937,
3.801241909524622
],
[
2.4240131284451127,
6.339949678138014,
2.972878032976572
],
[
3.374927429133007,
7.267743971780392,
3.399900374414739
],
[
4.016270782570676,
7.088014219214808,
4.622504657937934
],
[
1.1129720007853934,
1.424345900978277,
0.7010852730723007
],
[
1.1163337958344117,
4.2832798599015245,
3.3790223479778687
],
[
6.522002235065158,
1.306343369911993,
2.3415460645881203
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_19"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
5986856152443409183486581828300129012456623746851846710397466049060113413879629160301177517636395989457234129677483649104684692381085782062643840246912377
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_1120376689704600946861673
|
11203766897046009468616733591263661317939956251769672600647260858005052699982795364065230943397185775369869229455341167807160123785111951645972219132439938
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.07474
|
[
[
0.05974682,
0.03598857,
0.00345635
],
[
0.02074057,
0.05441226,
0.01287523
],
[
0.02774622,
0.00086849,
0.01862818
],
[
0.01773076,
-0.00523774,
0.01164556
],
[
0.00098525,
0.00847427,
-0.06754418
],
[
0.02729523,
-0.07309981,
0.01003826
],
[
0.01107117,
0.01765473,
0.03321774
],
[
-0.07483282,
0.03587109,
0.01163615
],
[
0.0234309,
-0.01219492,
-0.02494557
],
[
0.0106278,
-0.02075931,
-0.02009354
],
[
-0.10266907,
-0.07221024,
-0.02487577
],
[
-0.0615225,
-0.05771232,
-0.01499518
],
[
-0.00427063,
0.01120554,
-0.04127654
],
[
-0.1862442,
-0.13448671,
0.00949205
],
[
0.04433244,
0.032444,
0.06174099
],
[
0.0735503,
-0.10614452,
-0.0700601
],
[
-0.02850092,
-0.01323227,
0.00844769
],
[
0.03381936,
0.01132346,
-0.03697178
],
[
0.06603378,
0.06606445,
0.05742789
],
[
0.03710248,
-0.08140286,
-0.0012984
],
[
0.03586101,
-0.04622354,
0.04729512
],
[
0.01731774,
0.06183009,
0.05219431
],
[
-0.01849373,
-0.07643174,
-0.00747919
],
[
-0.0460999,
0.0513743,
0.07740479
],
[
-0.02908737,
0.06773096,
0.04664252
],
[
0.02909691,
0.04629351,
-0.05661739
],
[
0.0483978,
-0.02632861,
0.05799271
],
[
0.0443999,
0.08203351,
-0.02782494
],
[
-0.06451691,
-0.02534677,
-0.02362728
],
[
-0.03348966,
0.04875155,
-0.0413809
],
[
0.08940608,
0.00268944,
0.06557177
],
[
0.00302801,
0.01186824,
-0.03141123
],
[
-0.00713465,
0.01815325,
0.00401756
],
[
-0.05652721,
0.01262637,
-0.13155751
],
[
-0.00833097,
0.0731533,
0.03223461
]
] |
[
[
-0.0001515707050317233,
-0.0011042539299547368,
-0.0003208089690781737
],
[
-0.0011042539299547368,
-0.0003588883725646236,
-0.0001361156486549576
],
[
-0.0003208089690781737,
-0.0001361156486549576,
-0.0008791123536035061
]
] | false
| null | null | null | null | null | 0.229921
| 0.078251
| null |
CO_1222789674132968090101861
|
12227896741329680901018613833104922538852962912310702580374124233026691342698355835590388156953950373102675851292754994212393894472015391473208403475041991
|
9593557858126357313511160100245277266525000751096102838831090798524345153132714472642007842124009290912350137232251736163494715261568407675601536589120582
|
[
[
8.15910935,
-0.08621919,
0.14378847
],
[
0.57248799,
7.53375657,
-0.12981824
],
[
1.35224666,
0.3989563,
6.20052717
]
] |
[
[
5.370260222603219,
7.378480647648849,
1.637963637545659
],
[
6.139938492477285,
3.154548439458302,
4.216666209452645
],
[
5.437196913362905,
4.967810580281088,
2.221070868803135
],
[
6.0437499223377005,
3.2803431992309564,
0.4895686154170017
],
[
2.8290176086063803,
5.488707884196551,
0.2084390430591421
],
[
2.378210212296095,
4.312524401598825,
5.704918483830744
],
[
3.432899901799029,
1.9150672565053783,
0.0999994775139414
],
[
3.590125861188666,
3.8086329453107126,
1.896462506682414
],
[
7.766242582624896,
6.8506282778103165,
3.7728931066716336
],
[
6.659798685032573,
0.9722404077478285,
5.646013813984774
],
[
1.9334943734008772,
6.479175933019419,
2.0155882126968088
],
[
3.0538028125289354,
0.5960534567147675,
2.9099987889098613
],
[
4.236596458919396,
0.24358872217521352,
5.063610324775144
],
[
7.122972289011362,
3.1593770248235438,
3.7443988909841335
],
[
7.647554670864186,
5.149199711017883,
5.123963599826352
],
[
5.598744746098671,
6.641773853240375,
0.8753747326034228
],
[
5.645424796343966,
5.285394435562751,
1.1986204888971903
],
[
5.987333773299497,
4.339175648692405,
0.23040515980225101
],
[
3.6763468711537386,
6.023623863727686,
5.452636300371161
],
[
2.69057765799521,
5.125548031887871,
5.055853558618169
],
[
2.635620637120063,
2.2217817434900247,
0.7711553613397004
],
[
2.695501988701689,
3.219559731839273,
1.7127054932648502
],
[
1.4456080613386941,
3.369637205621431,
2.3925790615198146
],
[
8.662422294381516,
2.337720518225596,
2.110334674778639
],
[
7.356749685539798,
2.183424636946324,
2.7060866278163935
],
[
8.021782577239604,
4.1316731468682395,
4.1123263411533415
],
[
7.57692052307693,
6.512537034427685,
4.791560857524442
],
[
7.243297677445115,
7.4450192718859505,
5.772372223604723
],
[
2.094739309198756,
5.268973603305319,
3.804570780940866
],
[
2.425139858950455,
6.3419903938098825,
2.975967332384252
],
[
3.3750805689887575,
7.270118981066118,
3.402599509952538
],
[
4.021433706752955,
7.092547327474716,
4.625653071194285
],
[
1.1121690187801427,
1.4244420723655835,
0.7063109486293886
],
[
1.1167421540019473,
4.2896497979653,
3.380724830631134
],
[
6.522731833073341,
1.3121732896746547,
2.3465030013143915
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_20"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
919626516126500053904312805319765008834953691064074028766511566629785992114574993322416593871094286841695470274321781089101792514792884695400290394448431
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_1287255782288628205583480
|
12872557822886282055834808399944435321826155593814080261093832415627406151675825790216682102402808331428367227383551977088503469166338185792406920287564838
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.075488
|
[
[
0.05103408,
0.05339092,
0.02404303
],
[
0.05352651,
0.05580781,
-0.00436573
],
[
0.03326064,
0.01548597,
-0.00795358
],
[
0.01959449,
-0.04153522,
0.02166886
],
[
-0.01994029,
0.00710537,
-0.10007293
],
[
0.03034681,
-0.06382086,
0.00335667
],
[
-0.02514561,
0.02702115,
0.06418214
],
[
-0.14167202,
-0.00507828,
-0.01152497
],
[
0.02854287,
0.00433564,
-0.04985927
],
[
0.00914911,
-0.03133195,
-0.01243997
],
[
-0.10327914,
-0.06974,
-0.03243324
],
[
-0.06865718,
-0.07832875,
-0.00242349
],
[
0.00076918,
0.01241259,
-0.0324807
],
[
-0.25040493,
-0.17571435,
0.00613791
],
[
0.04738339,
0.00289118,
0.02562456
],
[
0.07907176,
-0.15900487,
-0.08508303
],
[
-0.04206171,
0.02766416,
0.06996157
],
[
0.03731553,
0.05366019,
-0.08667822
],
[
0.13986179,
0.10604435,
0.12026245
],
[
0.00998256,
-0.11201971,
-0.00174005
],
[
0.07827887,
-0.06995397,
-0.00187184
],
[
0.05610562,
0.0898427,
0.08239769
],
[
-0.02151431,
-0.05692122,
0.01174579
],
[
-0.02602495,
0.06539187,
0.07391536
],
[
-0.00746701,
0.1149095,
0.08326233
],
[
0.03994143,
0.09851727,
-0.01355341
],
[
0.03995748,
-0.08199836,
0.0851266
],
[
0.04371766,
0.11879538,
-0.0178499
],
[
-0.10575855,
-0.07630436,
-0.02636591
],
[
-0.02172926,
0.07941553,
-0.04711285
],
[
0.13825932,
0.04369271,
0.07887681
],
[
-0.05595863,
-0.01499953,
-0.08544307
],
[
0.01355951,
0.03042697,
0.00046738
],
[
-0.0293087,
-0.02111828,
-0.1568532
],
[
-0.03073629,
0.05105844,
0.02507621
]
] |
[
[
0.00009928261212585534,
-0.000939839204024915,
-0.00012219191533468168
],
[
-0.000939839204024915,
-0.0001852689498438598,
-0.00027116544727950637
],
[
-0.00012219191533468168,
-0.00027116544727950637,
-0.0007799666677048544
]
] | false
| null | null | null | null | null | 0.305967
| 0.106574
| null |
CO_1116748370941561920901271
|
11167483709415619209012715305005322671426904051883892692188564894338256824018055259750253395486596011194333667156010500887480455764264004102525650604536201
|
6207316173258581590368818314488865460872613751765604388720075130412719211668857611009288037567116105729613053775753059224911875361372804708747829765337866
|
[
[
8.15981296,
-0.08532196,
0.14536419
],
[
0.57338577,
7.53647019,
-0.13074583
],
[
1.35355145,
0.39844526,
6.20323722
]
] |
[
[
5.374427573920113,
7.380882393154834,
1.6373951141488516
],
[
6.141289438155297,
3.1573060697968875,
4.221142180021357
],
[
5.439138367770904,
4.96918466909604,
2.22140498289266
],
[
6.045124028492752,
3.2829558431176302,
0.4893240353393782
],
[
2.8301815117998967,
5.4906485467285036,
0.20680505537623614
],
[
2.3807531425268462,
4.3132835715362505,
5.7059175473658925
],
[
3.4334558516227913,
1.9165334418459226,
0.10073848715925761
],
[
3.5926876443831426,
3.810835785703406,
1.9002268084874512
],
[
7.769231653725003,
6.8507698782073065,
3.7755205807287657
],
[
6.662835110465196,
0.9719927727939787,
5.64863898303782
],
[
1.932860150395125,
6.479982355636002,
2.017828822578599
],
[
3.0527743519688553,
0.5951925882577733,
2.9116881448973135
],
[
4.23790417236125,
0.2433935388428495,
5.0643287802577115
],
[
7.124786548141118,
3.1623555205794256,
3.7471260287998756
],
[
7.650381092432299,
5.15193466920326,
5.127818883817688
],
[
5.6016214693280055,
6.64464405367515,
0.87512697733026
],
[
5.647609363145665,
5.287182108605127,
1.198084397120894
],
[
5.989236896069903,
4.340850555180745,
0.23130653094060852
],
[
3.6776084712609287,
6.024595458620316,
5.452826467601703
],
[
2.692664350583159,
5.126944395403378,
5.056837665717772
],
[
2.635226327494722,
2.2232280706741205,
0.7731602146875516
],
[
2.6956862096228758,
3.2219789510929244,
1.713304386308136
],
[
1.4455122373744609,
3.3712889870297373,
2.393285601268236
],
[
8.662852915591564,
2.3394051531829896,
2.11358293422763
],
[
7.356986057490806,
2.1852580009156544,
2.7082154857882594
],
[
8.023307806520135,
4.133964023710555,
4.114529007990467
],
[
7.580494423573168,
6.515275228235084,
4.794158559767526
],
[
7.246966279101658,
7.447188077549978,
5.774677023654314
],
[
2.0963794874205615,
5.271173396782477,
3.8060996059535896
],
[
2.425657242543176,
6.342926954116522,
2.9773862172827394
],
[
3.3751505620278626,
7.271209031556818,
3.4038390102214136
],
[
4.023804655293865,
7.0946290002241845,
4.627098889106141
],
[
1.1118005887971805,
1.4244856817103029,
0.7087115486060054
],
[
1.1169296698846678,
4.292575545940985,
3.381506141194597
],
[
6.523067126973422,
1.3148511250564208,
2.34877912681101
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_21"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
6155590108721847464103359583842466707714169872346884159642687275182685116260692735123760788450423483819015093819741640425938474584149843514964949602283192
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_2066392091903922825922880
|
2066392091903922825922880137952820269886556613511781676353759249669201741452226605453325897081675589866078686837675546888133937969750129789713774166096090
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.080934
|
[
[
0.05829869,
0.00723832,
-0.01307468
],
[
-0.00782989,
0.04553961,
0.01601647
],
[
0.03332961,
0.03187893,
-0.02325457
],
[
0.02207774,
-0.0518145,
0.01925708
],
[
0.00291559,
0.00245789,
-0.05751699
],
[
0.03343342,
-0.06088334,
0.00198221
],
[
-0.03422839,
0.01995275,
0.071745
],
[
-0.16792616,
-0.01590706,
-0.02795532
],
[
0.02614715,
0.00335045,
-0.02570994
],
[
0.00739283,
0.00995367,
-0.00992721
],
[
-0.09136219,
-0.04954985,
-0.03970309
],
[
-0.05501827,
-0.07409269,
0.00581171
],
[
-0.01672053,
-0.00417511,
-0.03227203
],
[
-0.05660094,
-0.00565605,
0.04724952
],
[
0.0624226,
-0.06117722,
-0.05685777
],
[
0.04481751,
-0.04064567,
-0.00831247
],
[
-0.02194157,
0.00882208,
0.06744429
],
[
0.01758976,
0.0551064,
-0.04995836
],
[
0.0607525,
0.05166192,
0.04094771
],
[
0.04385699,
-0.04764693,
-0.0065176
],
[
0.08401419,
-0.00390121,
0.03939928
],
[
0.01076446,
-0.02180697,
0.0328453
],
[
0.02317984,
-0.00783589,
0.01776991
],
[
0.01691739,
0.04900259,
0.02959147
],
[
-0.04257103,
0.0925175,
0.09179317
],
[
-0.08699033,
0.00060974,
-0.01040872
],
[
0.03122383,
-0.03529314,
0.04236599
],
[
0.05459547,
0.01979365,
-0.00447117
],
[
-0.08229864,
-0.07252377,
-0.03754235
],
[
0.01644584,
0.08075219,
0.02509895
],
[
0.06385694,
0.02716373,
-0.02123153
],
[
-0.03647093,
-0.02402672,
-0.03910393
],
[
0.045519,
0.06662118,
0.01878464
],
[
-0.03031383,
-0.03574079,
-0.1174389
],
[
-0.02927866,
0.04025428,
0.01315393
]
] |
[
[
0.0009449511061046685,
0.000018719665242040712,
0.00038337835044259815
],
[
0.000018719665242040712,
0.0005956116682838068,
0.00008517208292046001
],
[
0.00038337835044259815,
0.00008517208292046001,
-0.0005507027430967242
]
] | false
| null | null | null | null | null | 0.170979
| 0.074267
| null |
CO_6140335689679807034469160
|
6140335689679807034469160656018785009529681492555015344223597644206620075623377928488707262327339204623301467319023823735849976968624054994660843996556667
|
8625047094401135035184667181771248168727886022970867213214946554373709751799850589876005054678240126238082817390073561708515521877455799490404381679540983
|
[
[
8.16081948,
-0.08268416,
0.14808489
],
[
0.5759195,
7.54116008,
-0.13193991
],
[
1.35581947,
0.39808274,
6.20841731
]
] |
[
[
5.382914073512335,
7.386589703396768,
1.6374228854561406
],
[
6.144682007260395,
3.16371720040367,
4.2290859468954185
],
[
5.443431545295306,
4.97265352963428,
2.222411770441814
],
[
6.048019288658744,
3.2875890150748877,
0.4895452251983858
],
[
2.8325384940907354,
5.494469692646211,
0.203047562082351
],
[
2.3859959294195083,
4.314315995538487,
5.708497136731061
],
[
3.4342283318470184,
1.919846830153328,
0.10300129025766701
],
[
3.595363872168785,
3.8150396198620817,
1.906615576031032
],
[
7.775420211868836,
6.852541249679503,
3.779958300329098
],
[
6.668026934809249,
0.9723761312423004,
5.653563833723549
],
[
1.931319468132217,
6.480849470638932,
2.0215465416655527
],
[
3.050232919765705,
0.59326766868037,
2.914823109501363
],
[
4.240098946275793,
0.24408483569275877,
5.065734032597415
],
[
7.124600088175271,
3.1659664005162,
3.7523475036075533
],
[
7.656357202829801,
5.157874146376522,
5.135404187472687
],
[
5.608290713638885,
6.648080400923568,
0.8740096247233293
],
[
5.651252786948761,
5.291489723116889,
1.198679454200774
],
[
5.993388407892013,
4.345326224230808,
0.23186058351289837
],
[
3.6825525024858763,
6.028604808561262,
5.455817217998474
],
[
2.6969811459579778,
5.1283671223887755,
5.059281813002754
],
[
2.6359947080507102,
2.2250564369024746,
0.7766160960660687
],
[
2.697239351334851,
3.2277233587172884,
1.7158329692148786
],
[
1.445565116717633,
3.3735626718908787,
2.395052132414976
],
[
8.663431817329299,
2.344467963392763,
2.120406798233557
],
[
7.357522004673073,
2.1910945165675324,
2.713399317813911
],
[
8.02689949733617,
4.140521362508084,
4.118724578829445
],
[
7.587766362722898,
6.520033096759476,
4.8005660582641525
],
[
7.2546034060359625,
7.4538885749559105,
5.779301406064601
],
[
2.098341609603837,
5.274267985548532,
3.808919769233418
],
[
2.427126202486813,
6.346226462200794,
2.979685067592095
],
[
3.3782895934245247,
7.274433113507136,
3.407741051357347
],
[
4.027904775272977,
7.098767695967775,
4.629159487236757
],
[
1.1116004409157503,
1.425218162033135,
0.7127714008982649
],
[
1.1174881812278779,
4.297440000262996,
3.381155617123246
],
[
6.5233134739060015,
1.3209896254674824,
2.353281440906877
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_22"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
7757644597228428508495747741333068255777692804030674766948555774531484422803097831500596471749942931019145548310680820994963319908909349885250356003044038
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_1706545644370975489927354
|
1706545644370975489927354403647189591959853953252495029777886954796020697205814196804555990063004239603990909884683276495062409625819938527139560435517832
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.082559
|
[
[
0.06474762,
-0.03498963,
-0.04682863
],
[
-0.06421396,
0.0363182,
0.03510077
],
[
0.03342086,
0.04693866,
-0.03725797
],
[
0.02433289,
-0.06132379,
0.01703707
],
[
0.02417942,
-0.0019234,
-0.01801235
],
[
0.03625317,
-0.05817633,
0.00068827
],
[
-0.04268186,
0.01348755,
0.07877842
],
[
-0.19228915,
-0.02601579,
-0.04313122
],
[
0.02394152,
0.0025013,
-0.00329107
],
[
0.00583127,
0.04833232,
-0.00779922
],
[
-0.08041469,
-0.0310611,
-0.04624127
],
[
-0.04248831,
-0.07029053,
0.01356101
],
[
-0.03269991,
-0.019368,
-0.032013
],
[
0.11934566,
0.14806681,
0.08358883
],
[
0.07619241,
-0.12017269,
-0.1331633
],
[
0.01366284,
0.06794723,
0.06186327
],
[
-0.00359804,
-0.00824247,
0.06539304
],
[
-0.0006748,
0.05602021,
-0.01595942
],
[
-0.0114686,
0.00213651,
-0.03176891
],
[
0.074235,
0.0110077,
-0.01099156
],
[
0.08955169,
0.05643445,
0.07639176
],
[
-0.0304026,
-0.12387775,
-0.01185242
],
[
0.06431038,
0.03723891,
0.02314854
],
[
0.0563817,
0.03404602,
-0.01105685
],
[
-0.07532667,
0.0713701,
0.09927996
],
[
-0.2017735,
-0.08689918,
-0.00600016
],
[
0.02307218,
0.00791165,
0.00255783
],
[
0.06442161,
-0.07162888,
0.00811156
],
[
-0.06074694,
-0.06913655,
-0.0478756
],
[
0.05118052,
0.08163779,
0.09100073
],
[
-0.00445568,
0.01280045,
-0.11366703
],
[
-0.01814046,
-0.03212988,
0.00383751
],
[
0.07473375,
0.09972407,
0.03530124
],
[
-0.03101598,
-0.04937972,
-0.08109404
],
[
-0.02740335,
0.03069576,
0.00236422
]
] |
[
[
0.0017103940005264119,
0.0008941526741818752,
0.0008497641348181631
],
[
0.0008941526741818752,
0.0013090133464516475,
0.00040141262308450735
],
[
0.0008497641348181631,
0.00040141262308450735,
-0.00034171045369931293
]
] | false
| null | null | null | null | null | 0.219773
| 0.093542
| null |
CO_8485602366916139804158190
|
8485602366916139804158190782546109484895959426111321724525360945999512024330580967772368880876490379600038590104203441041277057211213202501517868635796871
|
120891152716279954127432201603308266010841499227940322367215482664539566440774464584274869948592557110025303334436539098612598788423867323386728382502621
|
[
[
8.16174564,
-0.08025695,
0.15058837
],
[
0.57825096,
7.54547554,
-0.13303866
],
[
1.35790642,
0.39774917,
6.21318384
]
] |
[
[
5.390723107077337,
7.391842934141582,
1.6374486920390434
],
[
6.147805465900562,
3.1696176808127556,
4.236397216996117
],
[
5.447381362898969,
4.975845505505369,
2.2233376413544903
],
[
6.050683257253052,
3.2918531320415316,
0.4897479004259407
],
[
2.8347061092648715,
5.497986263462402,
0.1995876026382854
],
[
2.390819415389543,
4.315266067009126,
5.710870213311868
],
[
3.434939817364589,
1.922895930097445,
0.1050841748132914
],
[
3.597827992592405,
3.8189078063258166,
1.9124971196929017
],
[
7.781113810554434,
6.854169576579491,
3.7840430321397083
],
[
6.672803620090389,
0.9727290177263859,
5.658095439305814
],
[
1.929901001447976,
6.481644040769179,
2.024968385281117
],
[
3.0478931728343475,
0.5914938823247449,
2.917707125526525
],
[
4.24211741702785,
0.2447214639068565,
5.067024605760025
],
[
7.124428251842506,
3.169288029671593,
3.757151573565034
],
[
7.661857375712918,
5.163340254147815,
5.142385574891707
],
[
5.61442652879948,
6.651242666974219,
0.8729810887770608
],
[
5.654604916581751,
5.295453598741373,
1.1992264170143256
],
[
5.997208430840963,
4.349445140550218,
0.23237038035559518
],
[
3.6871016115572086,
6.032294548469955,
5.458568468978592
],
[
2.700952445061069,
5.129675900267011,
5.061530278212513
],
[
2.636702125890615,
2.226738129109682,
0.7797975175966172
],
[
2.698669637717312,
3.23301062124358,
1.7181596710584062
],
[
1.4456136755991906,
3.3756544093206413,
2.396677045217866
],
[
8.663965362556336,
2.3491262243562856,
2.1266869242137245
],
[
7.358015924287012,
2.196465758755648,
2.718169134708978
],
[
8.030204831613359,
4.146556370945254,
4.12258433506476
],
[
7.59445819462974,
6.524411314386871,
4.806463711807098
],
[
7.261631037992599,
7.4600553112011,
5.783556529840683
],
[
2.100146882220126,
5.277115091883508,
3.811514502246995
],
[
2.428477677993057,
6.349261548547407,
2.981800188713682
],
[
3.3811779026014586,
7.2773985244319634,
3.411332587113491
],
[
4.031676980007361,
7.102575802768573,
4.631054537047126
],
[
1.1114170790175057,
1.4258912000901205,
0.7165091990462544
],
[
1.118001921248269,
4.3019170859467755,
3.3808304515438494
],
[
6.523541177582703,
1.3266392802666793,
2.357423846931253
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_23"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
9592354189048992325469633754417350150206795178532629262221857027510257450913111671089012338082595072931764196951536846874985522957015315655307203353210455
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_1327719204984547821590905
|
13277192049845478215909052542795297667176185430373627938834608886340202466726715977239094076068104097472711297242264231145835644509778368194421674593766960
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.087981
|
[
[
0.05286171,
-0.01529475,
-0.02598944
],
[
-0.0598427,
0.02944488,
0.02939417
],
[
0.02148265,
0.03823639,
0.00042175
],
[
0.02094957,
-0.01559027,
0.00244317
],
[
0.04287003,
-0.00124133,
0.01523616
],
[
0.05114336,
-0.02956234,
-0.0186825
],
[
-0.01107494,
0.00084158,
0.0621246
],
[
-0.15585374,
-0.00512539,
-0.04725144
],
[
0.0183849,
0.00784245,
0.02788873
],
[
0.00799004,
0.03291355,
0.00497853
],
[
-0.02821435,
-0.01374111,
0.01989347
],
[
-0.00793188,
-0.00290065,
-0.02503753
],
[
-0.03089935,
-0.0213024,
-0.02082106
],
[
0.00708743,
0.09447924,
0.08361896
],
[
0.02481628,
-0.06826976,
-0.08191344
],
[
0.00956148,
0.06980867,
0.05931234
],
[
0.03642201,
0.03670092,
-0.02757138
],
[
-0.00129722,
-0.02495423,
0.00148119
],
[
-0.0378538,
-0.0278341,
-0.06868708
],
[
0.00216907,
-0.01503212,
-0.05774891
],
[
0.04208104,
0.03208655,
0.05428144
],
[
-0.03976689,
-0.11078614,
0.0254633
],
[
0.0552722,
0.034285,
0.00324236
],
[
0.01083173,
0.00905959,
-0.01414123
],
[
-0.00543125,
0.02529504,
0.02680237
],
[
-0.03302113,
-0.0207259,
-0.00942706
],
[
0.03647504,
-0.02309648,
-0.07591411
],
[
0.05454549,
-0.07071187,
0.04992427
],
[
0.02480741,
-0.01502109,
0.00071206
],
[
-0.05702463,
-0.01520784,
0.0170407
],
[
-0.01425545,
-0.02284775,
-0.05912432
],
[
-0.00827208,
-0.00390686,
-0.01682932
],
[
0.07253519,
0.0875248,
0.02841152
],
[
-0.06384851,
-0.01752978,
0.01820733
],
[
-0.03769874,
0.04216351,
0.01826039
]
] |
[
[
0.0016680646286459657,
0.0006775969302672277,
0.0009469663458467063
],
[
0.0006775969302672277,
0.0006627596584637418,
-0.00040000111827870707
],
[
0.0009469663458467063,
-0.00040000111827870707,
-0.00024325765021174377
]
] | false
| null | null | null | null | null | 0.16294
| 0.06386
| null |
CO_8303227714357368478944246
|
8303227714357368478944246563970349573105292574430256597582811126014131060766944301220891241771962340984021032162296137788923624392047213108670073669602409
|
5092781183419929773699412431141858459995663108653090348226781619979129322745895492011953997173886144070266002816998988308662624617961473382962882959157085
|
[
[
8.16018478,
-0.07896229,
0.15203977
],
[
0.5793748,
7.54824716,
-0.13487796
],
[
1.35870578,
0.39661517,
6.21848339
]
] |
[
[
5.3970873289346315,
7.39416174978549,
1.635415143251174
],
[
6.147005579409526,
3.174521250900102,
4.2439599017410625
],
[
5.449343675222081,
4.977837443930334,
2.2226415559215282
],
[
6.051461373049792,
3.293617189251529,
0.4891024798726123
],
[
2.8356353847538056,
5.499960161848675,
0.1947180755548207
],
[
2.3942935247904225,
4.31347576488,
5.7131177088765535
],
[
3.4335894465811454,
1.9253841960781939,
0.10798642719623591
],
[
3.595220332588194,
3.821004834507563,
1.9174049417516053
],
[
7.783520536758559,
6.852783927532417,
3.7869269050027765
],
[
6.674933595087609,
0.9721828275691958,
5.662108463969671
],
[
1.9250489639615254,
6.479967940249002,
2.027239154665562
],
[
3.0431559828971646,
0.5875462639330501,
2.9207166240103737
],
[
4.241595662026003,
0.2439604840254691,
5.067524834500901
],
[
7.122919370186992,
3.1731587360721014,
3.762639008918744
],
[
7.665034375125993,
5.164362354270469,
5.146446087273361
],
[
5.618299277358792,
6.653227043326234,
0.871603955142756
],
[
5.655344148831145,
5.297317746783383,
1.1997231260371188
],
[
5.998698573703958,
4.3527957137597655,
0.2314169427028557
],
[
3.6888343531109813,
6.0338692155117,
5.460335439218312
],
[
2.7040151086999265,
5.129235618388908,
5.0632979747676
],
[
2.6376592674386647,
2.228479299833209,
0.7839905764336484
],
[
2.6980664777811745,
3.235299969610991,
1.7199246409258904
],
[
1.4453705787887927,
3.3773178914955313,
2.3984985452936476
],
[
8.662067355769311,
2.3525915328718616,
2.1318985045210157
],
[
7.35420931772219,
2.2015321372659797,
2.7238517236506126
],
[
8.02656437017124,
4.149007195253019,
4.1253595953387086
],
[
7.597881643987499,
6.526117893733037,
4.811520510360194
],
[
7.265909332146103,
7.462117896128,
5.786977637373547
],
[
2.0989682273131636,
5.277144986011176,
3.813039918128143
],
[
2.428537167656833,
6.351774067611084,
2.9849553211612387
],
[
3.3814463793988696,
7.278273187325594,
3.412459284873875
],
[
4.032305641979657,
7.103452355795708,
4.632310033144616
],
[
1.1117818884288173,
1.4277144880461812,
0.7209049574868381
],
[
1.116460970590297,
4.304463054265797,
3.378841852614564
],
[
6.520708852697068,
1.331695156573561,
2.3609736584762926
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_24"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
8138975410634133473757301029101698954686403635616531738488606008661980238054123091138819620793878781922736277337165457984044907588857208127445445000901519
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_1210447848157193660103466
|
1210447848157193660103466256220173092665629977818313920622532963525322633135583554231624516797816691553477191106769456350464605148888543510885828186098242
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.089751
|
[
[
0.04125247,
0.0040656,
-0.00550633
],
[
-0.05566014,
0.02265015,
0.0238405
],
[
0.00973019,
0.02952139,
0.03791937
],
[
0.0177023,
0.02891688,
-0.01180336
],
[
0.06138601,
-0.00067866,
0.04815045
],
[
0.06567129,
-0.0016325,
-0.03755573
],
[
0.01988633,
-0.01159468,
0.04562913
],
[
-0.1202155,
0.01540269,
-0.05119345
],
[
0.01294599,
0.01322884,
0.0586724
],
[
0.01012628,
0.01782958,
0.01748415
],
[
0.02321836,
0.00384535,
0.08417657
],
[
0.02583435,
0.06411605,
-0.06369844
],
[
-0.02925674,
-0.02333425,
-0.00986282
],
[
-0.10465111,
0.04040419,
0.08365376
],
[
-0.02534318,
-0.01735147,
-0.03149817
],
[
0.00525745,
0.07157665,
0.05712872
],
[
0.07572909,
0.08096419,
-0.11931454
],
[
-0.0021204,
-0.10415556,
0.01857314
],
[
-0.06393172,
-0.05723328,
-0.1052199
],
[
-0.06831493,
-0.04042578,
-0.10312083
],
[
-0.00446403,
0.0079101,
0.03250163
],
[
-0.048956,
-0.09764828,
0.06219746
],
[
0.04660714,
0.03100519,
-0.01649046
],
[
-0.03348852,
-0.0153934,
-0.01731288
],
[
0.0630529,
-0.02039667,
-0.04450005
],
[
0.13338896,
0.04609788,
-0.01224183
],
[
0.04951049,
-0.05380374,
-0.15347802
],
[
0.04473569,
-0.06950118,
0.09085545
],
[
0.10855415,
0.03786668,
0.04778338
],
[
-0.16403183,
-0.11125912,
-0.05519775
],
[
-0.02347514,
-0.05835139,
-0.00486868
],
[
0.00165134,
0.02392313,
-0.0370869
],
[
0.07029312,
0.075587,
0.02162534
],
[
-0.09539371,
0.01416309,
0.11557198
],
[
-0.04723097,
0.05368535,
0.03418675
]
] |
[
[
0.001624274743630063,
0.00046169571469008416,
0.0010365347543086557
],
[
0.00046169571469008416,
0.000016238989922976662,
-0.001177818647146246
],
[
0.0010365347543086557,
-0.001177818647146246,
-0.00015885789163052054
]
] | false
| null | null | null | null | null | 0.205747
| 0.091205
| null |
CO_1490387126101240029418691
|
1490387126101240029418691516693951633425164527843471675828483751984979830749446011976563966704037110629932435676035292188500528412613147150823911658085037
|
4296823966811548393491319545027627587018884104279003159118713074710912119561014868978253169135965699238458315962491210665312097256915465481202746637144033
|
[
[
8.15865106,
-0.07769012,
0.15346594
],
[
0.58047911,
7.5509706,
-0.13668528
],
[
1.35949126,
0.39550088,
6.22369081
]
] |
[
[
5.4033393405213515,
7.396441559217912,
1.6334160492668555
],
[
6.146220996271522,
3.179339876600417,
4.251393173972806
],
[
5.451271280566565,
4.979795454599618,
2.2219561511032606
],
[
6.052225470536594,
3.295351068043211,
0.488467561404888
],
[
2.836547679584013,
5.501900782165737,
0.18993000478161398
],
[
2.3977062215744187,
4.311716599087311,
5.715325639969846
],
[
3.4322634151686082,
1.9278289144468341,
0.1108399891620567
],
[
3.592659197799388,
3.8230643427554334,
1.9222298646754605
],
[
7.785884393369957,
6.851421208069159,
3.7897621512797586
],
[
6.6770257268697115,
0.9716466165568232,
5.666051023143009
],
[
1.9202819922901289,
6.4783183140140235,
2.0294719037132616
],
[
3.0385014763201834,
0.5836651040405316,
2.9236742894436794
],
[
4.241082410249012,
0.24321359290853958,
5.068012846707779
],
[
7.121437646791885,
3.176962310687733,
3.7680318332391067
],
[
7.668155442267428,
5.165366918727025,
5.150436610741077
],
[
5.6221036458033815,
6.655177591126453,
0.8702504385558223
],
[
5.656070306908285,
5.2991494279949425,
1.2002112987675697
],
[
6.000162392204725,
4.35608891410444,
0.23047940645704787
],
[
3.6905365187928774,
6.035417079592377,
5.462070168898202
],
[
2.7070236244436154,
5.128803117541982,
5.0650342005378235
],
[
2.638600196346233,
2.2301897819093797,
0.7881136754998294
],
[
2.6974742135207412,
3.23754969955761,
1.7216591376537704
],
[
1.4451321010753635,
3.3789524330924294,
2.4002883895818146
],
[
8.660203257003708,
2.3559964109928435,
2.1370210929104165
],
[
7.350470405034985,
2.206510522742337,
2.7294364398609092
],
[
8.022987844851903,
4.151415348101003,
4.128085256656423
],
[
7.601245117972095,
6.527794701717459,
4.816491157679505
],
[
7.270112513650916,
7.4641452418600025,
5.7903393066409645
],
[
2.0978101846534187,
5.277173772011031,
3.8145381375139835
],
[
2.4285962522300575,
6.354242416061878,
2.988056689810129
],
[
3.3817100080742533,
7.2791322251802155,
3.4135662379428986
],
[
4.032923159350856,
7.104313594645827,
4.633542721173912
],
[
1.1121411769988416,
1.4295055855024437,
0.7252272114246914
],
[
1.1149469887775614,
4.306965753241586,
3.3768838808628314
],
[
6.517926858938336,
1.3366639530342141,
2.364461218536571
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_25"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
12572368231572809982784739314775672647665860719015724409408395371698888182401574678990373658365240759525534797377726863589403552730407409776796341423942496
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_8951428346747312616955821
|
8951428346747312616955821550925889481243376525016965988542225388626599454690467082179930798950060827037606058852629714972574112906630304736465010918908737
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.095015
|
[
[
0.01939962,
0.05574127,
0.05103711
],
[
-0.08703184,
0.01639902,
0.03449983
],
[
0.01914405,
0.04503826,
-0.01808971
],
[
0.01497359,
-0.00130246,
0.00159833
],
[
0.02427735,
0.00346887,
-0.01067984
],
[
0.0626231,
0.00800815,
-0.05501641
],
[
0.04411065,
-0.01454608,
0.03962314
],
[
-0.05307111,
0.04557453,
-0.04732255
],
[
0.02628664,
0.05026912,
-0.01571379
],
[
0.01778018,
-0.0524805,
0.04101997
],
[
0.00588898,
0.02046761,
0.04524954
],
[
0.03787903,
0.06853483,
-0.06382357
],
[
-0.00136068,
-0.00212303,
0.01022101
],
[
-0.05172246,
-0.03906142,
-0.02423714
],
[
-0.05149339,
0.02523296,
0.0265773
],
[
0.03024624,
0.01998943,
-0.02164968
],
[
0.07881103,
-0.00611062,
-0.05365108
],
[
-0.00195577,
-0.01330051,
-0.02260661
],
[
0.00167861,
-0.06248614,
-0.02115253
],
[
-0.03997168,
-0.05057888,
-0.02099351
],
[
-0.02294546,
-0.04031103,
-0.0158821
],
[
0.00124027,
-0.01086262,
0.10739405
],
[
-0.09201996,
0.01597065,
0.03331839
],
[
0.00074191,
0.00582498,
-0.02012165
],
[
0.02035059,
0.00817334,
0.00262875
],
[
0.08471954,
0.03268297,
0.04126949
],
[
-0.00356919,
-0.04031494,
0.03511552
],
[
0.05889228,
-0.01825286,
-0.03394712
],
[
0.00821978,
-0.00986021,
-0.02300069
],
[
-0.08038694,
-0.07506076,
-0.01438891
],
[
-0.07245276,
-0.05046608,
-0.05262503
],
[
-0.02967303,
-0.01016413,
-0.05193563
],
[
0.00858331,
0.01968655,
0.00235359
],
[
0.08111624,
0.01977728,
0.0850435
],
[
-0.05930872,
0.0364424,
0.02988802
]
] |
[
[
0.0006703877874985404,
-0.0001913582535281993,
0.0008437026308154703
],
[
-0.0001913582535281993,
-0.0006445189291829667,
-0.0011416161465935678
],
[
0.0008437026308154703,
-0.0011416161465935678,
-0.00025507478682090627
]
] | false
| null | null | null | null | null | 0.119178
| 0.064461
| null |
CO_1127749475011073120083590
|
11277494750110731200835909273830463590156934334822314344406750580930066337243109513980107539658317456328694831275517218925102309386712178724364146664985354
|
10857716333500927816636873075880943682951689841266616634090845802905200527160447792280993370829645424724425893541867955661671539741483860792897781597507745
|
[
[
8.15414834,
-0.07708146,
0.15319028
],
[
0.5807572,
7.55379508,
-0.1368778
],
[
1.35845622,
0.39572185,
6.22932949
]
] |
[
[
5.407928575654923,
7.398836054988914,
1.6318662203450385
],
[
6.140914224201611,
3.1854321653845292,
4.259472984737004
],
[
5.450674127035774,
4.9824888388442,
2.2220765468236583
],
[
6.050868905575672,
3.2973025423820315,
0.4870576285451354
],
[
2.837163348992325,
5.503733316162563,
0.1864568973903086
],
[
2.4001514720942336,
4.310968082554767,
5.717726582416263
],
[
3.4298193464680597,
1.9299253854027658,
0.11454085054858511
],
[
3.5855129871715663,
3.8257029614090823,
1.9266738097481688
],
[
7.784482464698988,
6.850369448575789,
3.7940974363013105
],
[
6.675823910373438,
0.972174435763634,
5.669615212277834
],
[
1.9138441693742323,
6.476910940115822,
2.034795321151149
],
[
3.0322314448778953,
0.5811566170220093,
2.9252028292958085
],
[
4.237350067948351,
0.24280348760166467,
5.0676476617794775
],
[
7.114194410040392,
3.182087916700294,
3.7748420780924197
],
[
7.666730922425362,
5.166632049083305,
5.153911326516229
],
[
5.623517647052311,
6.6583221094231595,
0.8703591522159296
],
[
5.65558617605737,
5.302432136139715,
1.1985316748547379
],
[
5.999144909433874,
4.357066506097686,
0.229603520390367
],
[
3.6880523213536005,
6.0369577751891095,
5.4627782320777
],
[
2.7063795768675902,
5.12853425648673,
5.065761039818811
],
[
2.638221969752852,
2.2321208891200013,
0.7932040889535797
],
[
2.694250687566238,
3.238229657667318,
1.7250209514070527
],
[
1.4444212027707308,
3.3817694931438735,
2.402510657564303
],
[
8.653841755260533,
2.3590467154771355,
2.1409677827796663
],
[
7.3443047615349215,
2.211439497106459,
2.7336242602400267
],
[
8.01763479629046,
4.1551443235771,
4.130201801831582
],
[
7.601502844620433,
6.528993470596901,
4.818989823535698
],
[
7.270990361148251,
7.465689937030994,
5.796207702540139
],
[
2.096589651803229,
5.278675236065007,
3.8180797174164156
],
[
2.423341145179586,
6.355226792305542,
2.9914895120602325
],
[
3.3788986281191074,
7.279420767031669,
3.41586258372057
],
[
4.030505648714709,
7.106450657053433,
4.635201015994982
],
[
1.1132124779329597,
1.4329802719834406,
0.73045478079956
],
[
1.1099025646648628,
4.310665424906021,
3.3779740392483957
],
[
6.5110993052726265,
1.343019997854438,
2.367872264485248
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_26"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
8105363882235957745721960379330993926588323304853453850959867866294709736662855018619272013644870616771924596361096820966865070966773520946141741541534761
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_1226710036922834090080408
|
1226710036922834090080408663550590475065404422248311730411112808173119006359232836062978921578670322148800885649068238030438392073701863438890345645561062
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.095804
|
[
[
0.00760948,
0.08419589,
0.08215533
],
[
-0.10391702,
0.01305872,
0.04033461
],
[
0.02421726,
0.05339559,
-0.04823796
],
[
0.01347728,
-0.01785896,
0.008893
],
[
0.00424857,
0.00560224,
-0.04234898
],
[
0.06097246,
0.01328871,
-0.06463153
],
[
0.05729886,
-0.01618441,
0.03632584
],
[
-0.01645351,
0.06217949,
-0.04517506
],
[
0.03358321,
0.07049862,
-0.05682304
],
[
0.02205266,
-0.09034097,
0.05387025
],
[
-0.00363123,
0.02943253,
0.02407811
],
[
0.04441309,
0.07081958,
-0.06379493
],
[
0.01386163,
0.00943722,
0.02109905
],
[
-0.02289454,
-0.08187909,
-0.08268677
],
[
-0.06564591,
0.04860086,
0.05806196
],
[
0.04368853,
-0.0085236,
-0.06487428
],
[
0.08039104,
-0.05346264,
-0.01814632
],
[
-0.00189626,
0.03616738,
-0.04490151
],
[
0.03717356,
-0.06529764,
0.02438691
],
[
-0.02426386,
-0.0561812,
0.02413939
],
[
-0.03268556,
-0.06680517,
-0.04251734
],
[
0.02885237,
0.0366895,
0.13208882
],
[
-0.16811116,
0.00774867,
0.06060774
],
[
0.01941401,
0.01746615,
-0.02159188
],
[
-0.0033274,
0.0231102,
0.02799909
],
[
0.05719724,
0.02493976,
0.07082835
],
[
-0.03237672,
-0.03357054,
0.13812833
],
[
0.06626705,
0.00969275,
-0.10165487
],
[
-0.04662427,
-0.03580114,
-0.06191099
],
[
-0.03461086,
-0.0553803,
0.00772654
],
[
-0.09909003,
-0.04596274,
-0.07866635
],
[
-0.04681104,
-0.02871021,
-0.05996645
],
[
-0.02533215,
-0.01098654,
-0.0082781
],
[
0.1779635,
0.02273232,
0.06787303
],
[
-0.06501029,
0.02788897,
0.02761
]
] |
[
[
0.00013785410243329898,
-0.0005418846953131124,
0.0007432148456924982
],
[
-0.0005418846953131124,
-0.0010169403353211134,
-0.0011225109995064036
],
[
0.0007432148456924982,
-0.0011225109995064036,
-0.00032504317142011813
]
] | false
| null | null | null | null | null | 0.191819
| 0.088123
| null |
CO_5665238652844763651901731
|
5665238652844763651901731081969369674988266254089730393766540755394845291742410357455547701352907122769728449479163823715702144214441906367926783326318657
|
12787067809867599745087408403260884920804708235515120102245692513072526448730640076078283750371604167643328603550438822501778277964183104765563457079894795
|
[
[
8.15169418,
-0.07674972,
0.15304003
],
[
0.58090877,
7.55533454,
-0.13698273
],
[
1.35789209,
0.39584229,
6.2324028
]
] |
[
[
5.410428814962731,
7.4001412598169845,
1.631020647882142
],
[
6.138022211983328,
3.1887531922491656,
4.263878083609978
],
[
5.450348363909724,
4.983956983944023,
2.222141700713485
],
[
6.050129272670296,
3.2983662674317333,
0.48628877012245253
],
[
2.837498690793655,
5.504732110564932,
0.1845629860973107
],
[
2.401483649628235,
4.3105599302844055,
5.719034431766672
],
[
3.428487292726935,
1.931068112864285,
0.1165590459564457
],
[
3.581618877392442,
3.827141121165279,
1.929096847176375
],
[
7.783717811651418,
6.849795744767097,
3.796460651083486
],
[
6.675168409026184,
0.9724620548175263,
5.671557426254544
],
[
1.9103361611854246,
6.476143340221974,
2.0376978614581973
],
[
3.02881472723466,
0.5797890103301593,
2.9260358166940867
],
[
4.235316066539292,
0.24257981844307377,
5.0674472632119505
],
[
7.110247098004385,
3.184881877723993,
3.7785550348394503
],
[
7.665954087389966,
5.16732148304392,
5.155804953662214
],
[
5.624287782310597,
6.660036086935336,
0.8704182886907884
],
[
5.655322048018693,
5.304221478296973,
1.1976155080641735
],
[
5.998590043830454,
4.357599254224017,
0.22912589318930707
],
[
3.6866984864397425,
6.037797403217554,
5.463163071211642
],
[
2.706028480371535,
5.128387426608955,
5.066156135164051
],
[
2.638015577919429,
2.2331735194179485,
0.7959797424957271
],
[
2.6924939333388522,
3.2386000929764434,
1.7268538837189673
],
[
1.4440338310786316,
3.383305077735628,
2.4037218540262444
],
[
8.650374708952379,
2.3607093510285777,
2.143119593885136
],
[
7.340944619355901,
2.214126302333533,
2.7359074396352674
],
[
8.014717341716612,
4.15717684429524,
4.131355107479854
],
[
7.6016426528553875,
6.529646820601897,
4.820351181928541
],
[
7.271468052850669,
7.466531801428958,
5.79940638121367
],
[
2.095924450773406,
5.279493510048889,
3.8200101040369288
],
[
2.420477517823608,
6.3557630324564425,
2.9933607963310855
],
[
3.3773664804507297,
7.279577756364064,
3.417114069998147
],
[
4.029188112469925,
7.10761541275301,
4.636104238505544
],
[
1.1137960868951822,
1.4348744087437808,
0.7333052474664347
],
[
1.107153943023422,
4.312682047632055,
3.3785677806072285
],
[
6.507378679561279,
1.3464848041148667,
2.369731873586907
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_27"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
7901086699599189161911043273826207526655659842746898842047180218995623157427617111989319884508928555859493329689586462340901993463581765789741273841027416
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_1071699544532216580751090
|
10716995445322165807510908697166799766817825286692971201048551843432314992959435319739771390657757261144007980325501126806382880671478001309899083700257777
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.101197
|
[
[
0.01625848,
0.03736872,
0.03345344
],
[
-0.04999916,
-0.00073968,
-0.0004194
],
[
0.03319664,
0.04733096,
-0.0744925
],
[
0.00856012,
-0.00242339,
0.00595146
],
[
-0.00156771,
-0.0024308,
-0.0438713
],
[
0.03040648,
-0.04491433,
-0.02843524
],
[
0.06661713,
-0.01953876,
0.03149189
],
[
0.07239157,
0.10673353,
-0.02353214
],
[
0.02024763,
0.05023442,
0.0137724
],
[
0.03523259,
-0.07856276,
0.03531146
],
[
-0.03520142,
0.03733712,
-0.03381857
],
[
0.02090202,
0.00318726,
-0.02756822
],
[
-0.01230023,
-0.01175424,
0.01059213
],
[
0.06326552,
0.02774394,
-0.03040899
],
[
-0.04642791,
-0.0014606,
0.03791354
],
[
0.05113604,
-0.00745265,
-0.0432519
],
[
0.06117787,
-0.02745717,
0.02059002
],
[
-0.00858887,
0.0174677,
0.00390513
],
[
0.02792483,
-0.04718688,
-0.00505372
],
[
0.05659856,
0.04268539,
0.01869648
],
[
-0.01731899,
0.05214851,
0.06831545
],
[
-0.06224974,
-0.06174724,
0.02929651
],
[
-0.03979016,
0.01636678,
0.03411631
],
[
-0.04817593,
0.00854139,
-0.00040176
],
[
-0.06869351,
-0.03314332,
-0.00441743
],
[
-0.05021414,
-0.06394247,
0.0625882
],
[
-0.02080358,
0.06361765,
0.02252241
],
[
0.03155199,
0.01677982,
-0.04728822
],
[
-0.032687,
-0.06512386,
-0.00956275
],
[
0.0343144,
0.00816008,
-0.00327018
],
[
-0.06356725,
0.0462746,
-0.10032706
],
[
-0.04276051,
-0.0574149,
-0.03115202
],
[
-0.08328413,
-0.04516208,
-0.01058206
],
[
0.08427549,
-0.05937894,
0.05408651
],
[
-0.03042712,
0.04785622,
0.03525011
]
] |
[
[
0.00006944975263990571,
-0.0008745377081462903,
0.0003762895626943853
],
[
-0.0008745377081462903,
-0.0009535618733702097,
-0.0005223938104789502
],
[
0.0003762895626943853,
-0.0005223938104789502,
0.00008164488128324086
]
] | false
| null | null | null | null | null | 0.131097
| 0.068357
| null |
CO_5231175906577776785003114
|
5231175906577776785003114269485710502302526282123675319989008881798871886603648051173441597931527297318124137340937422706750587766820509183527345204645802
|
52622322244781802642806061052450697148331599139399521024554816905663906970497911517024450992294966553604826202465892709480242273049579603074588914966683
|
[
[
8.14704125,
-0.07509435,
0.15133183
],
[
0.5821513,
7.55992283,
-0.13527589
],
[
1.35580251,
0.39797991,
6.23820885
]
] |
[
[
5.415513230925998,
7.407186332344964,
1.6324347054088373
],
[
6.130109014285007,
3.197617064461056,
4.272673106980503
],
[
5.450365990554871,
4.990204725708148,
2.221750600002615
],
[
6.049250133919138,
3.3015660024736526,
0.48496501436418776
],
[
2.838767113724606,
5.508362218697144,
0.18125989687134503
],
[
2.404632216813085,
4.312985498933682,
5.721121530922818
],
[
3.4274778960635133,
1.933682724747085,
0.1208481165478917
],
[
3.574393746037195,
3.8329296244660833,
1.932960072188705
],
[
7.783044771857782,
6.853955179318665,
3.8001707835276095
],
[
6.673392817431332,
0.973614528004302,
5.675694051752697
],
[
1.9044455080381195,
6.477760367239673,
2.0449149193104037
],
[
3.023177290451486,
0.5801955680651086,
2.9259830687859028
],
[
4.231012145653636,
0.24433190043895647,
5.067259603467295
],
[
7.102266273455244,
3.190751117767685,
3.7832491660564416
],
[
7.662665633031884,
5.173190589519564,
5.160846568997698
],
[
5.627115563503278,
6.665448686427493,
0.869965608810196
],
[
5.656876591692231,
5.30856035830523,
1.1961016840029994
],
[
5.997889166384113,
4.361204455180383,
0.22742611026249052
],
[
3.6847948520847327,
6.041250006917494,
5.46575061845129
],
[
2.704560536998911,
5.129836371898098,
5.068656534423538
],
[
2.637003470993685,
2.2346849627825085,
0.8001798853375983
],
[
2.690025301024096,
3.2416345392275785,
1.7334867618881802
],
[
1.4396798618442186,
3.387835249995698,
2.408015485531253
],
[
8.64429139609725,
2.366283819324692,
2.1457466042020603
],
[
7.334479325605322,
2.2215954643757625,
2.740078251299611
],
[
8.010326487494451,
4.164448168579254,
4.134950318656837
],
[
7.600933075144227,
6.533905825843936,
4.8265256020522225
],
[
7.273447845144275,
7.472503933311191,
5.804038592032785
],
[
2.093674895795799,
5.2827239996609086,
3.8234274066212097
],
[
2.4148611801958433,
6.3581501801904805,
2.998344891306218
],
[
3.3727317869527176,
7.281952053424055,
3.419237721572777
],
[
4.025806486193155,
7.112517551543633,
4.637948103477303
],
[
1.11430224248632,
1.4386833735719566,
0.7384306204109155
],
[
1.1060475377329824,
4.318829565183113,
3.3823026902674025
],
[
6.498922448459345,
1.35502515235818,
2.3730310683851967
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_28"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
7003044953853744475242579137757905474190667903217279726783962435242443856162517069758609046417584808121716726718338188104557376950231475744682347393568420
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_5965845068105399821951093
|
5965845068105399821951093077375495107911850809909377330883532803285829726725811111070885927758546712970277433758591018133074303122326072103394707421614842
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.102272
|
[
[
0.02186717,
0.00665121,
0.00153537
],
[
-0.01448812,
-0.00989981,
-0.02741284
],
[
0.0391705,
0.04335804,
-0.09189774
],
[
0.00530196,
0.00780116,
0.00398445
],
[
-0.00546315,
-0.00775969,
-0.04508509
],
[
0.01049977,
-0.08353706,
-0.00447469
],
[
0.07279511,
-0.02183289,
0.02824552
],
[
0.13103726,
0.13669683,
-0.00940364
],
[
0.01158332,
0.03710225,
0.05977632
],
[
0.04394431,
-0.07089982,
0.02312945
],
[
-0.0563059,
0.04254732,
-0.07215138
],
[
0.00553791,
-0.04102176,
-0.00399231
],
[
-0.02952275,
-0.02577148,
0.00366103
],
[
0.1191551,
0.09914875,
0.00377012
],
[
-0.03381738,
-0.03471704,
0.02453688
],
[
0.05620602,
-0.00713608,
-0.02928619
],
[
0.0485173,
-0.01026339,
0.04611879
],
[
-0.01306582,
0.00521598,
0.03628724
],
[
0.02184542,
-0.03535328,
-0.0243205
],
[
0.10969479,
0.10809187,
0.01487568
],
[
-0.00698894,
0.12983483,
0.14049527
],
[
-0.12220493,
-0.12620319,
-0.03752685
],
[
0.04485857,
0.02224491,
0.01683846
],
[
-0.09292259,
0.00260642,
0.01357797
],
[
-0.11199466,
-0.07041016,
-0.0258879
],
[
-0.12034578,
-0.12150845,
0.0577508
],
[
-0.01329944,
0.12786102,
-0.05298901
],
[
0.00877371,
0.02135335,
-0.01151288
],
[
-0.02315639,
-0.08471152,
0.02536619
],
[
0.08013572,
0.05058259,
-0.01045866
],
[
-0.04027118,
0.10660842,
-0.11406791
],
[
-0.04022962,
-0.07641159,
-0.01243969
],
[
-0.12186957,
-0.06787281,
-0.01226794
],
[
0.02215444,
-0.1138765,
0.04486454
],
[
-0.00713217,
0.06148157,
0.04036112
]
] |
[
[
3.164882032461624e-7,
-0.0010916647810817939,
0.00013940766398680432
],
[
-0.0010916647810817939,
-0.0009286859767414727,
-0.00013051953029721803
],
[
0.00013940766398680432,
-0.00013051953029721803,
0.0003328460252613867
]
] | false
| null | null | null | null | null | 0.191428
| 0.093417
| null |
CO_2774207520848609895562904
|
2774207520848609895562904621120821744087125793519916913614874206870996564133886826294591723736107208048405042535720290904012164177602274790290413396219672
|
6166471715941444839116670435077682588084394786446529827905354099132988294641299435151791817984246437870967370237505867927218442654838025259558989279286722
|
[
[
8.14397412,
-0.07400316,
0.15020581
],
[
0.58297036,
7.56294736,
-0.13415077
],
[
1.3544251,
0.399389,
6.24203609
]
] |
[
[
5.418863334426217,
7.411831095998559,
1.6333659473966358
],
[
6.124893771456734,
3.203461431692142,
4.27847373320848
],
[
5.450377402303041,
4.994323461291151,
2.221491674894217
],
[
6.048670336472412,
3.3036751966316755,
0.4840917367109876
],
[
2.8396031643410664,
5.510754721720324,
0.179080539820803
],
[
2.406706761779351,
4.314583872276589,
5.722494896507503
],
[
3.4268119652707085,
1.9354070006260162,
0.1236772738960102
],
[
3.5696323827896848,
3.836745716522359,
1.9355082201317029
],
[
7.782600140254069,
6.856696653082306,
3.802615855190313
],
[
6.67222143782503,
0.9743739405968176,
5.67842019956951
],
[
1.9005632494717088,
6.478825389571541,
2.049674137953715
],
[
3.019462128514468,
0.5804626329746292,
2.9259475756864965
],
[
4.228175721285072,
0.24548614593512,
5.067134103939402
],
[
7.097006373387172,
3.1946202621716164,
3.786344814456671
],
[
7.660497543727644,
5.177059446864915,
5.164169993315297
],
[
5.628978675953281,
6.669016874334947,
0.8696660311093442
],
[
5.657900536239891,
5.311420400125454,
1.1951022487539595
],
[
5.9974268235437025,
4.363580919176306,
0.2263047267834576
],
[
3.6835400097049398,
6.043524952216167,
5.467454571321183
],
[
2.7035928563042386,
5.130790184262506,
5.070303058004237
],
[
2.6363359100463417,
2.2356815325757204,
0.8029498853413815
],
[
2.688397787970336,
3.2436352328467066,
1.7378611067377068
],
[
1.4368107243838129,
3.3908217495905215,
2.410846923315865
],
[
8.640281654581868,
2.3699590503638017,
2.1474793609279867
],
[
7.330218102726955,
2.226520160061903,
2.7428293594731037
],
[
8.007432117368369,
4.169241917084735,
4.137320498770166
],
[
7.6004642469373955,
6.536713193792207,
4.830595741490507
],
[
7.274751460792196,
7.476440715642099,
5.807090784499039
],
[
2.0921923530095907,
5.284852901167292,
3.8256794910543377
],
[
2.4111598230477305,
6.359722787530304,
3.001630942101322
],
[
3.3696774930944553,
7.283515653772748,
3.420636619039903
],
[
4.0235779804490726,
7.1157480566185285,
4.63916205539556
],
[
1.1146354417063837,
1.4411953151337027,
0.7418111554332797
],
[
1.105318677648913,
4.3228824019858,
3.384764900451961
],
[
6.4933496772829375,
1.3606561721069192,
2.375207867744203
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_29"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
2219299765320835938117704791616293873879524703217451929443871247804648137811690512068292867257114014300567040857379867295059049419998419098559589318318172
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_7231323588643352124361039
|
7231323588643352124361039995621777251361311464819200116752527753066114877710719205541894700146928097529898257160540872391402314808408800471461064577119225
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.106965
|
[
[
0.03368272,
-0.04487445,
-0.05234089
],
[
0.07228291,
-0.01351462,
-0.07590746
],
[
0.03513273,
0.02152681,
-0.04661927
],
[
-0.00081346,
0.020304,
0.00307168
],
[
0.00130357,
-0.01589697,
-0.03027582
],
[
0.01606025,
-0.06500305,
-0.01215709
],
[
0.02145944,
0.00518012,
0.07950805
],
[
0.05018616,
0.06650879,
-0.02532772
],
[
0.00953025,
0.03911819,
0.05879644
],
[
0.05083353,
-0.01565061,
0.00165668
],
[
-0.05581581,
0.04207386,
-0.07572529
],
[
-0.0022893,
-0.03542601,
-0.01854508
],
[
-0.07021424,
-0.06361489,
-0.00952427
],
[
-0.00649702,
0.04424256,
0.02801907
],
[
-0.02661048,
0.0062164,
-0.01541984
],
[
0.05030001,
-0.0139935,
0.03128972
],
[
0.03899271,
0.06225534,
0.00861679
],
[
-0.00972281,
-0.0126666,
0.05735475
],
[
0.04996569,
0.02870027,
-0.04165514
],
[
0.05873183,
0.03103039,
0.01972057
],
[
0.00862735,
0.02065726,
0.03360604
],
[
0.0298655,
0.04234784,
0.01384047
],
[
0.01554087,
-0.04063357,
-0.00109369
],
[
-0.10344971,
0.00988034,
0.02459278
],
[
-0.03394877,
0.00799208,
-0.00526879
],
[
-0.04620842,
-0.06597108,
0.05751787
],
[
-0.00381674,
0.05817277,
-0.07132624
],
[
-0.01391594,
0.00231163,
0.03730294
],
[
0.03889886,
-0.01563953,
0.03736853
],
[
0.04223606,
0.02991605,
-0.057287
],
[
0.01131998,
0.08365272,
-0.00613711
],
[
-0.01529978,
-0.02919273,
-0.03527563
],
[
-0.11214059,
-0.04838244,
0.00111399
],
[
-0.06603066,
-0.14219853,
0.0653824
],
[
-0.06817666,
0.00057117,
0.02112756
]
] |
[
[
0.000262317621255855,
-0.0013240225905560787,
-0.00014192061414955833
],
[
-0.0013240225905560787,
-0.0008539812603911391,
-0.00023829588763401338
],
[
-0.00014192061414955833,
-0.00023829588763401338,
0.0002928139281958495
]
] | false
| null | null | null | null | null | 0.169869
| 0.070257
| null |
CO_1135082384748316750707484
|
11350823847483167507074843837875386975551913943350633203327333708868281468573769450834072244611233462175362921484074728078876333396034184319362696283053191
|
12528656011302004398226755361709633493310263828521071281520767426953090289747352949429491280901477988429515315196219975915720115799628204615913018987026420
|
[
[
8.14011047,
-0.07116533,
0.14859335
],
[
0.58537275,
7.56801875,
-0.13257675
],
[
1.35262393,
0.40160387,
6.24648272
]
] |
[
[
5.424706467367903,
7.419932374910833,
1.6345074521590874
],
[
6.118612771133667,
3.2123523024158853,
4.285044498748207
],
[
5.451841652811279,
5.0019635371879065,
2.2196362426650142
],
[
6.048612582719865,
3.3080605931658726,
0.48296131908264384
],
[
2.8415662615629564,
5.515012323764388,
0.17570437849504342
],
[
2.41011856943147,
4.316555011938556,
5.723879036054986
],
[
3.427426861503284,
1.9381662830760837,
0.12761685510091522
],
[
3.5662940998889368,
3.8448938102082435,
1.9384655652833687
],
[
7.783373656887939,
6.863257646072714,
3.80635777470477
],
[
6.6714620786531205,
0.9757385096535849,
5.681753316017947
],
[
1.8959648770875674,
6.482197837326418,
2.0545480397223077
],
[
3.0149214000184195,
0.5808759809549335,
2.9256263755042995
],
[
4.224097122293151,
0.24745981288185917,
5.066664063745829
],
[
7.092703505908252,
3.2028468338535174,
3.789992953414395
],
[
7.65808486558419,
5.18369563181239,
5.16837369132602
],
[
5.633358705197664,
6.675462161132616,
0.8688142154247736
],
[
5.66085730529367,
5.316731034660757,
1.1944660492248078
],
[
5.997436612399145,
4.368411557985581,
0.22539095541226814
],
[
3.683265411995657,
6.047568237688724,
5.468976559262527
],
[
2.7048525435545794,
5.1350216552945165,
5.0723712732176915
],
[
2.6357791653530733,
2.239743739650394,
0.8085054727595303
],
[
2.685051917258428,
3.245261960950453,
1.7427034926999947
],
[
1.4344486575628865,
3.395747982236585,
2.414571021132992
],
[
8.634224880408189,
2.376594074189173,
2.1495993081800115
],
[
7.323516904176772,
2.233371282532383,
2.7456254495601633
],
[
8.00263911713981,
4.17560804216365,
4.140856376340797
],
[
7.600749094807104,
6.54467282447033,
4.834611466458355
],
[
7.2777426074142735,
7.484312813559983,
5.810430665835636
],
[
2.09085010383714,
5.287522671511981,
3.828753369274671
],
[
2.4088115576115383,
6.3639502345773895,
3.005522407723686
],
[
3.3664767681709624,
7.288905539893823,
3.4205616364789324
],
[
4.021355185322117,
7.120577757651867,
4.640309927882018
],
[
1.1134521384540466,
1.4437637861853934,
0.7458388630206959
],
[
1.1054446401915108,
4.327190867898628,
3.388424320605182
],
[
6.486442909899207,
1.3701006360144874,
2.378307845339368
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_30"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
9341948660026427337198058001756548856192068804518471423366144290090926549143607879996569314489316721897202479662273056585698637042822427207587483354950812
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_8217765411953025026066173
|
8217765411953025026066173863981954535326095951749343733107717891309413638997436112729992196382158392558441453538065209427010100321392016966529424204924240
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.10833
|
[
[
0.04337403,
-0.08785748,
-0.09730409
],
[
0.14409736,
-0.0165684,
-0.11630674
],
[
0.03157674,
0.00322806,
-0.00832782
],
[
-0.00598525,
0.03082518,
0.00232714
],
[
0.00698755,
-0.02274666,
-0.01782873
],
[
0.0206855,
-0.04935294,
-0.01858856
],
[
-0.02115365,
0.02778832,
0.12221458
],
[
-0.0165991,
0.00733184,
-0.03813361
],
[
0.0077468,
0.04081705,
0.05811102
],
[
0.05658324,
0.03131158,
-0.01647257
],
[
-0.05539163,
0.04170167,
-0.07863927
],
[
-0.00888765,
-0.03071671,
-0.03073165
],
[
-0.10413043,
-0.09529234,
-0.0204597
],
[
-0.11116885,
-0.0019319,
0.04803956
],
[
-0.02041059,
0.04050311,
-0.04914124
],
[
0.04572282,
-0.02018043,
0.0818544
],
[
0.03139947,
0.12314198,
-0.02321827
],
[
-0.0069182,
-0.0274813,
0.07521155
],
[
0.07382468,
0.08281838,
-0.05632587
],
[
0.01577873,
-0.03424064,
0.02348713
],
[
0.02137069,
-0.07164039,
-0.0563663
],
[
0.15625462,
0.18464525,
0.05712816
],
[
-0.00915454,
-0.09363171,
-0.01619782
],
[
-0.11254099,
0.0159729,
0.03385599
],
[
0.03246824,
0.07443881,
0.01218272
],
[
0.0158302,
-0.01904878,
0.05766617
],
[
0.0040099,
-0.00042986,
-0.08701463
],
[
-0.0327831,
-0.01412533,
0.07856753
],
[
0.09164628,
0.04299434,
0.04782335
],
[
0.01022139,
0.01266708,
-0.09673053
],
[
0.05450294,
0.064356,
0.0842218
],
[
0.0055068,
0.01013607,
-0.0543469
],
[
-0.10427146,
-0.03205039,
0.01240915
],
[
-0.14019285,
-0.16639168,
0.0824733
],
[
-0.1199997,
-0.05099068,
0.00456075
]
] |
[
[
0.00046483863285193185,
-0.001518387085679287,
-0.00038026823765271615
],
[
-0.001518387085679287,
-0.000792249926457047,
-0.0003296900248964112
],
[
-0.00038026823765271615,
-0.0003296900248964112,
0.000252330769748803
]
] | false
| null | null | null | null | null | 0.248542
| 0.099102
| null |
CO_4661387199586369772088825
|
4661387199586369772088825354559016695492337216128906365627117726644065400156697801866837019182643112022473612979162768494693182971972431865055273486293565
|
6315791607051207722744009630657685814587648616158903453078957493157371615569913961628931298071606517445405056209914973828504321446671891401607025494207733
|
[
[
8.13685649,
-0.06877531,
0.14723534
],
[
0.58739604,
7.57228989,
-0.13125112
],
[
1.35110699,
0.40346924,
6.25022769
]
] |
[
[
5.429625964356028,
7.426757235029624,
1.635467736521631
],
[
6.113324501577243,
3.2198416571349866,
4.290581637279935
],
[
5.4530749484733585,
5.008399018779322,
2.218071637898985
],
[
6.048563575958101,
3.311754149997948,
0.48200848249451733
],
[
2.843219644763567,
5.518597646476848,
0.17285849621117
],
[
2.4129903279598612,
4.318214161681687,
5.7250418254229745
],
[
3.427943701785608,
1.9404914778402158,
0.13093675928831888
],
[
3.5634841850059082,
3.8517576062716894,
1.940958045986414
],
[
7.784023784607342,
6.868783540911187,
3.8095090976473407
],
[
6.670820734622947,
0.9768872369013981,
5.684559704676855
],
[
1.892093120820873,
6.485036133282309,
2.058654502317421
],
[
3.011097930020912,
0.5812222233016415,
2.925354961090767
],
[
4.220662786478739,
0.2491207165540991,
5.066266405013123
],
[
7.089080451099914,
3.2097764518536307,
3.793066974198548
],
[
7.656052525560583,
5.189284527486802,
5.171914282725942
],
[
5.637046274293866,
6.680891255867554,
0.8680950470228995
],
[
5.663346281115078,
5.321204208128309,
1.1939287898434268
],
[
5.997444472730901,
4.372479959641183,
0.22462072227915741
],
[
3.6830338053393277,
6.050971907830067,
5.470256264673569
],
[
2.7059129199164538,
5.138584907630626,
5.074111465505643
],
[
2.6353099023550364,
2.243166445630463,
0.8131872615318507
],
[
2.6822340298858114,
3.2466310587666203,
1.7467835504322091
],
[
1.4324603400349296,
3.399897214235053,
2.4177088104837914
],
[
8.629124736439712,
2.3821825500751785,
2.151386288120525
],
[
7.317874628869385,
2.239141818298954,
2.747982148871887
],
[
7.998602784097081,
4.180969283150042,
4.143835144039274
],
[
7.600988108700209,
6.551377181444423,
4.837993361405321
],
[
7.280260139830369,
7.49094336355174,
5.813242007042217
],
[
2.089719683464163,
5.289769698104215,
3.831341714734178
],
[
2.406834311205655,
6.367509306965946,
3.0088003475965315
],
[
3.3637824078756493,
7.29344279688793,
3.420496933002162
],
[
4.019483671938567,
7.124643198789105,
4.641274871210905
],
[
1.1124557136441693,
1.4459277344004888,
0.7492330784419985
],
[
1.1055508524346227,
4.33081958868004,
3.391506520179156
],
[
6.480628253570983,
1.3780568723394993,
2.3809215087691045
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_31"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
11185335156128939889719808823059023265128784824403048225503649279928878401769050576425444786358788733166868536074540849609965140490089097299971983574633774
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_1185071124265054513076199
|
11850711242650545130761995359283679077904790652817763254884490288421649774228998791312928994318416652390789561516600637840853081683431719586778236664476516
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.113583
|
[
[
0.04227988,
-0.08879611,
-0.09077595
],
[
0.11153702,
-0.01724325,
-0.10314385
],
[
0.02977128,
-0.0053083,
0.02314163
],
[
-0.01179282,
0.01926941,
0.0141242
],
[
0.01718048,
-0.02182526,
-0.01091272
],
[
0.02916609,
-0.02890393,
-0.0204377
],
[
-0.01715652,
0.02283826,
0.11324847
],
[
-0.01363669,
-0.0031424,
-0.03155591
],
[
0.01316446,
0.05706293,
0.0072188
],
[
0.059293,
0.05653332,
-0.02263045
],
[
-0.04638073,
0.04108879,
-0.07316232
],
[
-0.01005255,
-0.01463959,
-0.04155074
],
[
-0.1049592,
-0.0967598,
-0.02216503
],
[
-0.07726157,
-0.03590849,
0.01062114
],
[
-0.02150591,
0.04635066,
-0.02782535
],
[
0.04756544,
-0.00104098,
0.05634611
],
[
0.02175678,
0.07455942,
-0.01011861
],
[
0.00407765,
0.03625221,
0.02327875
],
[
0.04759678,
0.05917838,
-0.04973606
],
[
0.01868911,
-0.05306086,
0.03382678
],
[
-0.02908566,
-0.04752055,
-0.00692589
],
[
0.12641757,
0.12903167,
-0.01169119
],
[
-0.02236094,
-0.10707993,
-0.00333387
],
[
-0.04830298,
0.01566121,
0.00610529
],
[
-0.04429304,
0.05429454,
0.03047072
],
[
0.00636453,
-0.00416303,
0.05266273
],
[
-0.01457075,
-0.04565782,
0.00309962
],
[
-0.02993246,
-0.02922864,
0.05594453
],
[
0.06632643,
0.0555858,
-0.00486455
],
[
0.00809318,
0.0073584,
-0.08078456
],
[
0.01618725,
-0.00497408,
0.08058046
],
[
0.03197506,
0.03996552,
-0.03945572
],
[
-0.05315347,
0.01450394,
0.03153186
],
[
-0.08106069,
-0.11632795,
0.08797291
],
[
-0.07193603,
-0.00795349,
0.02089646
]
] |
[
[
0.0009161984521201172,
-0.0009656798756852763,
-0.0002145878772268751
],
[
-0.0009656798756852763,
-0.00002436984131031954,
0.00006260746705311056
],
[
-0.0002145878772268751,
0.00006260746705311056,
0.00018917083551541486
]
] | false
| null | null | null | null | null | 0.181017
| 0.07914
| null |
CO_1178974679499279272323411
|
11789746794992792723234119487106981906193728839583690092367306116416503881460308184117047826562675448348183646123224593375496811535581383124477078144320875
|
2217599658854062610125122950749658756654682327526522627020843223065411398610324739505626601878879916683750504315522584144679856018905710563306662295515679
|
[
[
8.13268422,
-0.06435154,
0.14615073
],
[
0.59124385,
7.57803988,
-0.12937647
],
[
1.34974998,
0.40618511,
6.25428429
]
] |
[
[
5.4370133590762615,
7.435336291044175,
1.635866523942063
],
[
6.109814046704223,
3.2298797827037693,
4.295595423689723
],
[
5.455704902631437,
5.017479259409316,
2.216669424503026
],
[
6.048776231319921,
3.3179825896231314,
0.4814410471691262
],
[
2.8461700905011122,
5.523554449071927,
0.16985575361447852
],
[
2.4175447344974295,
4.320709155657221,
5.7262317055009975
],
[
3.4284476871787315,
1.9444162977398152,
0.13650159463852413
],
[
3.56083840313985,
3.8608163682715273,
1.9435569630007161
],
[
7.786027095079176,
6.878123566981244,
3.8143937999320254
],
[
6.670915777380399,
0.9803949243414432,
5.687688434193227
],
[
1.8884424029099964,
6.489983651740499,
2.0625606222255217
],
[
3.006801084324736,
0.5820620841562731,
2.924741267546249
],
[
4.215532806019623,
0.2509170872092255,
5.065619239356471
],
[
7.084033063625573,
3.2195638868928897,
3.7975269787091936
],
[
7.6544178917751164,
5.198535714654633,
5.175711548190611
],
[
5.642872938377255,
6.688711203582935,
0.8689408455823969
],
[
5.6673731993024274,
5.329678485983959,
1.19354341859869
],
[
5.997926385584763,
4.378469118802339,
0.22525721553942302
],
[
3.685090715504309,
6.057584167773298,
5.4712485413466805
],
[
2.708505953063511,
5.143527533777126,
5.076569681430951
],
[
2.6354177992545766,
2.2469247079611105,
0.817908371859174
],
[
2.68172983208938,
3.251580875567049,
1.7523194694744404
],
[
1.4308937023080186,
3.4041274534598727,
2.42115820863671
],
[
8.622042255900428,
2.3908635161655387,
2.1543267581491627
],
[
7.312150947460578,
2.248513073581139,
2.7511799151024348
],
[
7.994904408364627,
4.189105725688753,
4.148395223275164
],
[
7.602484201464699,
6.561472091527674,
4.841195438061859
],
[
7.284099005414125,
7.5008628211526895,
5.817943072352313
],
[
2.0908548315568627,
5.294066998564018,
3.8350804474474742
],
[
2.406138993695802,
6.373030056196405,
3.0115350010093245
],
[
3.363019872098618,
7.301056008688954,
3.421921429495819
],
[
4.0189913490936835,
7.131206972911739,
4.6420394560681375
],
[
1.1102744334068873,
1.448369059794802,
0.7532888329260508
],
[
1.1049006378495463,
4.333606966587581,
3.396162938811806
],
[
6.47259004641722,
1.387949602772013,
2.384235340958537
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_32"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
7962028317616097615090323256899447753455557895474044278666629875578874193210316628486359663534587672966642962294446232930439502487087716639821521884041949
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_1264128557988533814809748
|
12641285579885338148097489953771368638654680076860097807196171041758282288874581921982531041584271063236037707394481691562534229556435270121864887573657625
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.119106
|
[
[
0.04009946,
-0.09121219,
-0.07671182
],
[
0.03984168,
-0.01871338,
-0.07395496
],
[
0.02571948,
-0.02394674,
0.09240933
],
[
-0.02446951,
-0.00600018,
0.04001643
],
[
0.03958274,
-0.01990948,
0.00404921
],
[
0.04769632,
0.01646115,
-0.02477833
],
[
-0.00831796,
0.01197378,
0.09385022
],
[
-0.00998471,
-0.02797631,
-0.01775021
],
[
0.02555565,
0.09303269,
-0.10597496
],
[
0.06540384,
0.11199501,
-0.03623631
],
[
-0.02637734,
0.03969932,
-0.06048615
],
[
-0.01251783,
0.02085738,
-0.06545011
],
[
-0.10682265,
-0.10025717,
-0.02605973
],
[
-0.00426807,
-0.11016635,
-0.0716384
],
[
-0.02327006,
0.05973176,
0.01842948
],
[
0.05252867,
0.04075925,
0.00024556
],
[
0.00140698,
-0.03335044,
0.01732609
],
[
0.0283028,
0.17752241,
-0.08920915
],
[
-0.00915324,
0.00647281,
-0.03545274
],
[
0.02561206,
-0.09542835,
0.05656618
],
[
-0.1368559,
0.0051684,
0.09973814
],
[
0.06526032,
0.01123301,
-0.16006498
],
[
-0.05118729,
-0.13567335,
0.02569717
],
[
0.0911254,
0.01481273,
-0.05431303
],
[
-0.21269858,
0.01104473,
0.07084675
],
[
-0.01366749,
0.0294933,
0.04192751
],
[
-0.05602355,
-0.14532867,
0.20335627
],
[
-0.02315226,
-0.06369938,
0.00577987
],
[
0.01136877,
0.08415946,
-0.11920437
],
[
0.0026928,
-0.00361816,
-0.04712854
],
[
-0.0677134,
-0.1568414,
0.07297595
],
[
0.09035016,
0.10530444,
-0.00688157
],
[
0.05567219,
0.11439993,
0.07245751
],
[
0.04617713,
-0.00879318,
0.09955438
],
[
0.03208335,
0.08679318,
0.05606934
]
] |
[
[
0.001863898524813626,
0.0002270894826928185,
0.00015338840725143604
],
[
0.0002270894826928185,
0.0016397302244294488,
0.0009083233216031709
],
[
0.00015338840725143604,
0.0009083233216031709,
0.000029101722865434538
]
] | false
| null | null | null | null | null | 0.25615
| 0.111362
| null |
CO_1196494018580415153085273
|
1196494018580415153085273252972759068551868321955991328899877452524820170445534064698211290140350320858046137273849575456158677171946470496985178014857197
|
742657654058389521906593953510298561308038095116952933912426481486259066654026321268209927434265330737724939286422262050634296602908523437068178776467292
|
[
[
8.12353597,
-0.05465183,
0.1437726
],
[
0.59968066,
7.59064749,
-0.12526605
],
[
1.34677456,
0.41214001,
6.26317891
]
] |
[
[
5.4531966517665325,
7.4541605152754835,
1.6367303390543877
],
[
6.1021275699822635,
3.2518995457190503,
4.306600957694121
],
[
5.461471599904173,
5.037398867508123,
2.2135844309314905
],
[
6.0492403665648515,
3.3316435247904628,
0.4801933781290589
],
[
2.852637192925607,
5.534419072667042,
0.1632566414191122
],
[
2.427513838399479,
4.326174220671813,
5.728822336764529
],
[
3.429547583871128,
1.9530343176862384,
0.1487206009615947
],
[
3.555053180737876,
3.8806860724272267,
1.949264663709512
],
[
7.790409562898816,
6.898609055272335,
3.8251062790465618
],
[
6.671108766868297,
0.9880877305021601,
5.694543088641495
],
[
1.8804480933971521,
6.500813146877979,
2.071131147360159
],
[
2.997382540929842,
0.5838866177267942,
2.9233876355962605
],
[
4.20428755314756,
0.2548379184343447,
5.0641881170658545
],
[
7.07297778036918,
3.241028689499685,
3.807318027125733
],
[
7.650833268564602,
5.218820328640136,
5.184037518480778
],
[
5.65563562625496,
6.705868879781184,
0.8707890691856424
],
[
5.676197144749288,
5.348272280257628,
1.192691527708457
],
[
5.998978770642042,
4.391602630989892,
0.22665199839069308
],
[
3.6895966135589755,
6.072077015319235,
5.473409765537359
],
[
2.7141840103599946,
5.154361717205987,
5.081950134722389
],
[
2.635652058341695,
2.2551727359226743,
0.828273112196089
],
[
2.680624831545528,
3.262439724268725,
1.7644713000898689
],
[
1.4274646921260732,
3.4133994282747078,
2.428727217106648
],
[
8.606524876697938,
2.4098966902647945,
2.160785531399676
],
[
7.299614575585364,
2.269066296566281,
2.758203125979254
],
[
7.986796200847367,
4.206943608389569,
4.158399990595115
],
[
7.605758725167346,
6.5836118851711944,
4.848212495292524
],
[
7.292503324581782,
7.522620094304616,
5.828246088711894
],
[
2.0933396069855346,
5.303483226313247,
3.8432762163427068
],
[
2.4046180036642273,
6.385123522204402,
3.0175292049162654
],
[
3.3613545702442353,
7.317737962604622,
3.4250387308362304
],
[
4.017913025795599,
7.145582636386464,
4.6437026756492825
],
[
1.1054964782842924,
1.4537221930176156,
0.762194468379509
],
[
1.1034738527209111,
4.339708853939347,
3.4063762007615397
],
[
6.454988645225586,
1.4096465387706507,
2.3915184018680753
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_33"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
3815953096440965769112219475501574917219959390945780447492443404466113554880782601990446250754435034506449629227170686032111203262968826930859222950861444
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_9971223841923302106095471
|
9971223841923302106095471134236895040958309286449789549374229433573740918210494682299605445588098060825059653770885087474862497425642501067650419696994047
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.124876
|
[
[
0.02893317,
-0.04580074,
-0.02875883
],
[
-0.01794009,
-0.02032808,
-0.04679113
],
[
0.02913745,
-0.02977244,
0.0980874
],
[
-0.03069837,
0.04676625,
0.02726877
],
[
0.04257576,
-0.0138763,
-0.0048368
],
[
0.04120973,
-0.00109695,
-0.00087517
],
[
-0.02948615,
0.0093403,
0.09800536
],
[
0.01778273,
-0.02514621,
-0.01295757
],
[
0.00679793,
0.06207917,
-0.02947241
],
[
0.0679152,
0.07563542,
-0.03149812
],
[
-0.00911322,
0.03854238,
-0.04513421
],
[
-0.03215573,
-0.02669804,
-0.02965546
],
[
-0.02971863,
-0.02707672,
-0.00418595
],
[
0.03899587,
-0.05848666,
-0.04038188
],
[
-0.01522529,
-0.0074996,
0.02208855
],
[
0.04951104,
0.00093668,
-0.03425541
],
[
-0.01215048,
-0.03147233,
0.05249814
],
[
0.02768515,
0.09533594,
-0.05972448
],
[
-0.00685892,
-0.01121848,
0.00111034
],
[
0.0266182,
-0.02620237,
-0.04295087
],
[
-0.07914421,
-0.00751514,
0.05271907
],
[
-0.04364415,
-0.00489552,
-0.1312883
],
[
0.02730845,
-0.06234384,
0.05208306
],
[
0.02222161,
-0.00919292,
-0.02688283
],
[
-0.09078925,
0.04238635,
0.04104707
],
[
-0.01677165,
0.00946838,
0.00507121
],
[
-0.03688804,
-0.06387476,
0.06815181
],
[
-0.02593097,
0.01827331,
0.00821273
],
[
-0.00376587,
0.02518421,
-0.0655644
],
[
-0.03707856,
-0.03085651,
-0.05749055
],
[
-0.02587444,
-0.07136424,
0.00560241
],
[
0.00801201,
0.00829061,
0.00340995
],
[
0.06389855,
0.10198141,
0.05728713
],
[
0.07517279,
0.01434034,
0.06841053
],
[
-0.0305416,
0.0261571,
0.03165084
]
] |
[
[
0.0016672441822713682,
0.00020957256250084461,
0.0002182904278214768
],
[
0.00020957256250084461,
0.001186008000198626,
0.00038519327519074984
],
[
0.0002182904278214768,
0.00038519327519074984,
-0.0003726239555922997
]
] | false
| null | null | null | null | null | 0.138439
| 0.068257
| null |
CO_5478342739778126575820504
|
5478342739778126575820504995302326401310139243211920288290311108524718333834893773808075019011627274139824902503269853248375473163934648968959929457709181
|
4313707735749396650404786162538674489053399100523981205242247237386284166295969191374032233676685478758106624998857934402048901284339542715180635652425974
|
[
[
8.11715109,
-0.05014252,
0.14246005
],
[
0.60345403,
7.59525677,
-0.1241337
],
[
1.34487126,
0.41421489,
6.26744704
]
] |
[
[
5.4600484272356065,
7.460450668478943,
1.6353054373973175
],
[
6.097220803635804,
3.2611266403529036,
4.310639408987264
],
[
5.463120797113784,
5.045430195323722,
2.2124541538739004
],
[
6.047660160472706,
3.3373488917267107,
0.47954672785436403
],
[
2.8554263870441625,
5.538270103415385,
0.15938293730378073
],
[
2.432134603796288,
4.327426528098194,
5.729248404622124
],
[
3.429124587299744,
1.9568762939950124,
0.15549828625130302
],
[
3.5511287385190173,
3.888966715415934,
1.9513395924619783
],
[
7.790747635199655,
6.9076332181748805,
3.82818179191276
],
[
6.670250404608938,
0.9921013331162625,
5.697227498521788
],
[
1.8755697128702948,
6.504941789284828,
2.0738458701648446
],
[
2.9918549848160265,
0.5844769927134548,
2.9218389504764954
],
[
4.196463802773851,
0.2548442002139388,
5.063065790189395
],
[
7.065696020996892,
3.248959174308546,
3.8107724533485308
],
[
7.64676725524202,
5.227553796673594,
5.187572524201249
],
[
5.660946646970048,
6.713101403194078,
0.8708186345452775
],
[
5.6790207303837645,
5.355593384331651,
1.1917506583882906
],
[
5.9982819880997615,
4.398980127032317,
0.225688235368107
],
[
3.690551109539895,
6.077265898167877,
5.47328009712973
],
[
2.7163736403044707,
5.15684618407072,
5.084583020466796
],
[
2.633489804574554,
2.258636463608374,
0.8341898632182408
],
[
2.6800807727009865,
3.2669362007731753,
1.7681462820950689
],
[
1.4247188723382824,
3.415350920169905,
2.4323069407768885
],
[
8.597855020885714,
2.418393847958549,
2.1628782753299762
],
[
7.289201565612253,
2.2782613237843807,
2.7620568829599432
],
[
7.980597294357796,
4.214445424566231,
4.163140456040186
],
[
7.60464634022623,
6.59064792756566,
4.853085340915246
],
[
7.29430688638011,
7.5301155131233495,
5.832343506726092
],
[
2.0939702981166,
5.307473528577923,
3.8452576118813853
],
[
2.4031018498829777,
6.3892734368437685,
3.019136781639142
],
[
3.3586971325567503,
7.322099785632251,
3.4264976575606223
],
[
4.017192264147251,
7.1517183402158215,
4.643532049291758
],
[
1.1034866537712953,
1.457245039771755,
0.7672032614143642
],
[
1.1028599191789956,
4.34128029549281,
3.4120004277419556
],
[
6.445151076796802,
1.4205190819408746,
2.39544458956649
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_34"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
12476702949780384935745824339141899628876402813366762047252599516501077459706097272224001304325300627277145211222330833726945335921375476162029004597821218
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_9703569703463005819537713
|
9703569703463005819537713794764120664928674380155169579367588924348284838935451585406296543637997413015205401492797985669444768477521363395516621383883757
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.127689
|
[
[
0.01434389,
0.01485668,
0.03526443
],
[
-0.09469092,
-0.02230408,
-0.01047019
],
[
0.03369905,
-0.03747121,
0.10554985
],
[
-0.0387452,
0.11581592,
0.01070616
],
[
0.0465906,
-0.00602671,
-0.01656128
],
[
0.03287961,
-0.02444415,
0.03053812
],
[
-0.05736177,
0.00571847,
0.10337323
],
[
0.05342341,
-0.02169659,
-0.00686895
],
[
-0.01786468,
0.02148139,
0.0697112
],
[
0.07116353,
0.02780098,
-0.02537147
],
[
0.01379738,
0.0370108,
-0.02477112
],
[
-0.0580142,
-0.08843729,
0.01703071
],
[
0.07401909,
0.07163041,
0.02571296
],
[
0.09615975,
0.00973792,
0.00066732
],
[
-0.00500622,
-0.09719629,
0.02698309
],
[
0.04638515,
-0.05290948,
-0.08070142
],
[
-0.02940454,
-0.02900763,
0.09881731
],
[
0.02669089,
-0.01205774,
-0.02054651
],
[
-0.00371438,
-0.03525942,
0.04897944
],
[
0.02851166,
0.06546478,
-0.17356903
],
[
-0.00299043,
-0.02466423,
-0.00891945
],
[
-0.1854839,
-0.02623558,
-0.09305087
],
[
0.13085521,
0.03551721,
0.08799988
],
[
-0.06884604,
-0.04130462,
0.00851339
],
[
0.06942597,
0.08435258,
0.00203431
],
[
-0.02050051,
-0.01663372,
-0.04377527
],
[
-0.01147175,
0.0444961,
-0.10840209
],
[
-0.02879916,
0.12592266,
0.01141985
],
[
-0.02370874,
-0.05251393,
0.00469782
],
[
-0.08992098,
-0.0667651,
-0.0711788
],
[
0.02891421,
0.04043511,
-0.08270216
],
[
-0.10243763,
-0.1224325,
0.0156368
],
[
0.07474809,
0.08540727,
0.0371007
],
[
0.11284968,
0.04439405,
0.02742192
],
[
-0.11549615,
-0.05268208,
-0.0012699
]
] |
[
[
0.0013861697088621008,
0.00018486552990150837,
0.00030506617913070473
],
[
0.00018486552990150837,
0.0005644851124768079,
-0.00030756728915064697
],
[
0.00030506617913070473,
-0.00030756728915064697,
-0.0009354395080684977
]
] | false
| null | null | null | null | null | 0.209168
| 0.099163
| null |
CO_1138803604553366502998568
|
11388036045533665029985689588085554270860577318160282557938990063362671361991238715936063395766547875774212564117965475089654808836495040300287588706146616
|
11777867027759279706611079972521488943600853048497327708493165662502118408889167695863841411567021133512672965503770968173968410781316405911586554093657498
|
[
[
8.10872419,
-0.04419104,
0.14072771
],
[
0.60843419,
7.6013402,
-0.12263921
],
[
1.34235925,
0.41695336,
6.2730802
]
] |
[
[
5.469081431366548,
7.468757485596125,
1.6334187342296551
],
[
6.090749050127404,
3.273307313589268,
4.315972563076769
],
[
5.465295178942615,
5.056034488594561,
2.210958596608475
],
[
6.045573298542576,
3.344880510972633,
0.47869223744230577
],
[
2.85910533305291,
5.543352496064797,
0.15426392209950082
],
[
2.4382238789203092,
4.329079461516665,
5.7298031814199
],
[
3.4285633342301347,
1.9619511053178749,
0.16445204047265652
],
[
3.545956679045653,
3.89989675997446,
1.9540809476215015
],
[
7.791189370251733,
6.919546803160599,
3.8322405475508394
],
[
6.669109988788485,
0.9974017866014828,
5.7007681835575985
],
[
1.86913915064622,
6.510383651519639,
2.0774311247962896
],
[
2.984562804770358,
0.5852503331013807,
2.9197913935016855
],
[
4.18614092656172,
0.2548441983136428,
5.061579643886879
],
[
7.056090347376113,
3.2594251317101155,
3.8153347394659267
],
[
7.641401462090312,
5.239080963780372,
5.192238696807348
],
[
5.6679482150558735,
6.722652928955478,
0.870854842767666
],
[
5.682742821734357,
5.365260700641378,
1.1905057619848476
],
[
5.997361905915478,
4.4087198098031335,
0.2244151815875244
],
[
3.6918091334948846,
6.0841130968365125,
5.473102629194607
],
[
2.719258160363354,
5.160124232589012,
5.088054640021731
],
[
2.630636611391259,
2.263208939382408,
0.842006212759141
],
[
2.6793627171982832,
3.2728724542384455,
1.772999724169827
],
[
1.421097603198098,
3.4179228740876124,
2.4370338865768018
],
[
8.58641782174118,
2.4296081338906386,
2.165643770475329
],
[
7.275468179954746,
2.290395978232084,
2.76714917741442
],
[
7.972417223028285,
4.224345702654988,
4.169400545372025
],
[
7.603173258139899,
6.599934923123318,
4.859517404346473
],
[
7.296679579418184,
7.540010440085469,
5.837749316483713
],
[
2.094802255924277,
5.312738762630097,
3.8478707686939515
],
[
2.4011036333560125,
6.394746327247385,
3.0212574013651325
],
[
3.355192784873118,
7.327850568197665,
3.428421513279046
],
[
4.016242335833244,
7.159813446449562,
4.643301895835705
],
[
1.100837037280272,
1.4618959864527745,
0.7738205073410611
],
[
1.1020488937688049,
4.343351596025124,
3.419426524374508
],
[
6.432179152031629,
1.4348707281090436,
2.40063365120952
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_35"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
10745527510000046560176358436880935058868914691318606502125044092177474730109058378941387237014075106925013046493462511676898987405125418915070941871190113
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_4507713106522167240626130
|
4507713106522167240626130231418845483347399002252902641166905894855094577418809372319719438909947949020303413300143020450653458266264508096653772572854112
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.132708
|
[
[
0.0159634,
0.024036,
0.04184425
],
[
-0.09079115,
-0.02507295,
-0.01218107
],
[
0.0366488,
-0.03936823,
0.10455094
],
[
-0.03913474,
0.11219588,
0.00672364
],
[
0.05018924,
-0.00601202,
-0.01303886
],
[
0.04095734,
0.01604134,
-0.00348863
],
[
-0.03928696,
-0.01026358,
0.07446573
],
[
0.00897194,
-0.06899475,
-0.02031955
],
[
-0.02673541,
0.00622015,
0.07868652
],
[
0.06793664,
0.03090614,
-0.02034773
],
[
0.0077458,
0.02847482,
-0.03719669
],
[
-0.05402646,
-0.07431591,
0.01398718
],
[
0.08105867,
0.08145401,
0.02414558
],
[
0.02547857,
0.03235356,
0.0499265
],
[
0.00577945,
-0.05689173,
-0.02239619
],
[
0.00941079,
-0.03553217,
-0.01334273
],
[
-0.01575834,
-0.03853931,
0.05474039
],
[
0.00006183,
-0.04906554,
0.06893011
],
[
-0.01053264,
-0.04715295,
0.05024831
],
[
0.01818164,
0.01867227,
-0.1203305
],
[
0.01906425,
-0.0302726,
-0.04373015
],
[
-0.10440515,
0.06110501,
-0.01681936
],
[
0.07509655,
0.05053804,
0.08960756
],
[
-0.0392941,
0.00377676,
0.05546738
],
[
0.06378304,
-0.02346934,
-0.07686545
],
[
0.04852946,
0.00496993,
-0.05368007
],
[
-0.02035141,
0.0953451,
-0.08917311
],
[
0.00462238,
0.08294989,
-0.06965948
],
[
-0.02528787,
-0.04951902,
-0.00501392
],
[
-0.04687899,
-0.02911847,
-0.03087943
],
[
-0.00684673,
-0.01561205,
-0.09185851
],
[
-0.07937312,
-0.08473365,
0.01392246
],
[
0.02870117,
0.0259738,
0.00537694
],
[
0.0714995,
0.01117365,
-0.01257082
],
[
-0.08097738,
-0.00225206,
0.02026878
]
] |
[
[
0.00116278044868098,
0.00022762185845521984,
0.00043235834364760195
],
[
0.00022762185845521984,
0.00023932980610373418,
-0.000560229220890651
],
[
0.00043235834364760195,
-0.000560229220890651,
-0.0014936517665605923
]
] | false
| null | null | null | null | null | 0.132124
| 0.082321
| null |
CO_1663643540739132216299671
|
166364354073913221629967169332976518869756869089317200660057587944995165215089400161687957954097069948237046388340923662083232270019800678761675625796240
|
910104139245911857716891258567878434909789204374022359398246679511910588388672804813221848901263483744635956486715402251407086219848538389732388339496101
|
[
[
8.09977858,
-0.03937182,
0.13888104
],
[
0.61230513,
7.60580363,
-0.12104059
],
[
1.33961274,
0.41951271,
6.27876976
]
] |
[
[
5.475440449926526,
7.475281492981868,
1.6326791405000363
],
[
6.082228617152455,
3.2830631903045306,
4.32087133684611
],
[
5.466164670407429,
5.063988956557833,
2.2115463526837624
],
[
6.041781393201973,
3.352508308562522,
0.4780672787933635
],
[
2.862100896032398,
5.547007363743123,
0.1498308555398957
],
[
2.442917467628267,
4.3299532297221806,
5.73167920907006
],
[
3.426426104221383,
1.9660759828749874,
0.173524312043065
],
[
3.541355921185781,
3.9085033331568524,
1.956627903147997
],
[
7.789188772416731,
6.9293166886072095,
3.837249260630558
],
[
6.66739484217468,
1.002303893599464,
5.703991483977555
],
[
1.8631799530100324,
6.515005986693797,
2.080663490098538
],
[
2.9767125906134737,
0.5846158983458055,
2.9186252635868217
],
[
4.177282913390315,
0.2559871575377512,
5.061265944868715
],
[
7.047501829565631,
3.2681394688429197,
3.8196173050240323
],
[
7.634678892292871,
5.247011547999947,
5.19727011804357
],
[
5.673066652090739,
6.729268170999801,
0.8698956930569265
],
[
5.683997931180311,
5.372458224291304,
1.1910586004150165
],
[
5.995503919756906,
4.416252401591267,
0.22299467791765074
],
[
3.6915580620637067,
6.089030420985458,
5.474614647591852
],
[
2.721116480944394,
5.163572949701311,
5.089362942517739
],
[
2.6274824440590017,
2.2664931634679513,
0.8486297743866217
],
[
2.6752771021284465,
3.277244670383088,
1.7760667659867437
],
[
1.4193966457606617,
3.420397636659527,
2.442803138576936
],
[
8.573639861508916,
2.4381580118825745,
2.168149939407682
],
[
7.263022956730766,
2.301642242059291,
2.771686579431319
],
[
7.963089182199419,
4.232098428278357,
4.174533566690292
],
[
7.599642056416404,
6.607893602870404,
4.864092274541367
],
[
7.296150162905437,
7.549648419697738,
5.843409479380903
],
[
2.0943537433434063,
5.316097155065643,
3.850902190451004
],
[
2.3972315749734725,
6.397923634549842,
3.0226779530362355
],
[
3.3515160857408555,
7.33273552196167,
3.4295680438322504
],
[
4.012617975993782,
7.164369782779285,
4.644195533934049
],
[
1.0993548761135155,
1.4669671887002118,
0.7801216235693846
],
[
1.1024635749235647,
4.345507333044585,
3.4268145720639267
],
[
6.4179171840283376,
1.446084081077875,
2.405149046819355
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_36"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
7053175370039928674701787878209239408842306508695703934091831112367900280829071697772137740043240935433909231583903720715373799918444887901692353489521448
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_2334723266320491266090733
|
2334723266320491266090733798645930757575990980709240410536508033347165992397148411390523804247244751920084380775128055129135818782656586499105264565991597
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.135778
|
[
[
0.01862378,
0.03772374,
0.05171886
],
[
-0.08523296,
-0.02915678,
-0.01466977
],
[
0.04099025,
-0.04218114,
0.1032509
],
[
-0.03982096,
0.10707502,
0.000833
],
[
0.05554613,
-0.0060559,
-0.00788673
],
[
0.05230371,
0.07547452,
-0.05332103
],
[
-0.0122954,
-0.03404818,
0.03183713
],
[
-0.05559189,
-0.13874432,
-0.03980904
],
[
-0.0400893,
-0.01647902,
0.09230663
],
[
0.06330847,
0.03502257,
-0.01293228
],
[
-0.00128712,
0.01592934,
-0.05515849
],
[
-0.0483172,
-0.05379175,
0.00964746
],
[
0.09128746,
0.09576406,
0.02174478
],
[
-0.07845829,
0.06696677,
0.12359064
],
[
0.02184488,
0.00347521,
-0.09630284
],
[
-0.04396981,
-0.01124327,
0.08654428
],
[
0.00474868,
-0.05195921,
-0.01114664
],
[
-0.0390615,
-0.10343788,
0.20237138
],
[
-0.02042738,
-0.06504745,
0.05172093
],
[
0.0042425,
-0.05019586,
-0.04248966
],
[
0.05217817,
-0.03939491,
-0.0955487
],
[
0.01324225,
0.1914374,
0.09616254
],
[
-0.00650295,
0.07329225,
0.0923319
],
[
0.00350777,
0.07022841,
0.12524678
],
[
0.05505247,
-0.18338025,
-0.19499632
],
[
0.14991541,
0.03705207,
-0.06798796
],
[
-0.03285057,
0.1699862,
-0.06090558
],
[
0.05365923,
0.01978989,
-0.18969353
],
[
-0.02789482,
-0.04492521,
-0.01973117
],
[
0.01608026,
0.02587365,
0.02837912
],
[
-0.05935813,
-0.09807084,
-0.10525177
],
[
-0.04554512,
-0.02946453,
0.01132989
],
[
-0.04037235,
-0.06272342,
-0.0419149
],
[
0.01095413,
-0.0377525,
-0.0713844
],
[
-0.0304098,
0.07296129,
0.05211461
]
] |
[
[
0.0008154438299989954,
0.00028727762846157245,
0.0006218257631936605
],
[
0.00028727762846157245,
-0.00024213226242578314,
-0.0009389061670671958
],
[
0.0006218257631936605,
-0.0009389061670671958,
-0.0023313616935284644
]
] | false
| null | null | null | null | null | 0.273281
| 0.113601
| null |
CO_4984606379548546989292228
|
4984606379548546989292228033376049772904310009397574253018073826203088377999624562645798472486217393687121610040295033406949605898410846382634339952725730
|
1689843957850486875077194732378014298302214621327606287794003648336702920356847151664022738713591914944386722953996185603400133354586933636407094116503383
|
[
[
8.08658095,
-0.03226192,
0.13615661
],
[
0.618016,
7.6123886,
-0.11868212
],
[
1.33556077,
0.42328855,
6.28716367
]
] |
[
[
5.484802117178419,
7.484914254650616,
1.631577220909726
],
[
6.069668403224965,
3.2974573746592877,
4.328104875239429
],
[
5.467439674068778,
5.075730994239273,
2.2124089772083324
],
[
6.036187796563302,
3.363765307365392,
0.47714489622205214
],
[
2.866514825672099,
5.552398990590523,
0.1432778182566146
],
[
2.4498237113057852,
4.331242946655326,
5.734433135468266
],
[
3.423268278428828,
1.9721683099665557,
0.1869280462826128
],
[
3.534579246925015,
3.9212024461238366,
1.9603902642579922
],
[
7.786228975050739,
6.943736081151818,
3.8446404437035695
],
[
6.664848178534479,
1.0095428007614344,
5.708741270977952
],
[
1.8544048059740268,
6.521815379891291,
2.085436102078239
],
[
2.9651384256810727,
0.5836686075376334,
2.916898394430435
],
[
4.1642208630457676,
0.2576638648104885,
5.060794920369219
],
[
7.034837087742574,
3.28099645528042,
3.825940551107485
],
[
7.624760154838292,
5.258710913824953,
5.204694193181107
],
[
5.680600187875016,
6.739035804008076,
0.868472102821229
],
[
5.6858397400345355,
5.3830833933945526,
1.1918710360219757
],
[
5.992760345257692,
4.42736923065635,
0.22089612619391222
],
[
3.6911837246982504,
6.096282381268919,
5.476834766744874
],
[
2.723850216282984,
5.168660076259025,
5.091282023430768
],
[
2.6228297376017045,
2.2713401342353063,
0.8584146509376637
],
[
2.6692559818118005,
3.2836930452636577,
1.7805958666133628
],
[
1.4168884487473863,
3.4240472953582373,
2.4513211611163483
],
[
8.554799671568764,
2.4507692221225157,
2.171854414680473
],
[
7.244679491788595,
2.318234980511234,
2.778392521049301
],
[
7.949330807228926,
4.24353420241642,
4.1821116748673965
],
[
7.594425565312601,
6.619636393158011,
4.87084037260806
],
[
7.295358199024632,
7.563872945952271,
5.851757628057399
],
[
2.093691468028695,
5.3210485309642035,
3.8553710049431973
],
[
2.391527558195154,
6.402601313211375,
3.024769659541621
],
[
3.346099376911013,
7.33993380552455,
3.4312541512841594
],
[
4.00727514166196,
7.171083169788534,
4.6455048733624915
],
[
1.0971720258119106,
1.4744546278728772,
0.7894312886438241
],
[
1.1030717496760707,
4.348687351974965,
3.4377204082142114
],
[
6.396900097661797,
1.4626265572017734,
2.411824930506635
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_37"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
3989619548147942104153554603111292930074544562746370771941200980634989070857450128888790984524349352472264230739085132717655407160810279136407774531560566
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_7089686103344747918144479
|
7089686103344747918144479692096155811602110702131633401017913888375939956861624790074578664844716109846072829666353863644758329103831962334547799909587507
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.141396
|
[
[
0.02238164,
0.03644465,
0.04757162
],
[
-0.09311903,
-0.02489527,
-0.0048031
],
[
0.05027569,
-0.03325767,
0.06309045
],
[
-0.036066,
0.01791562,
0.02484509
],
[
0.05554769,
-0.01061067,
0.00002717
],
[
0.04611219,
0.07813019,
-0.06504369
],
[
0.03855331,
-0.05706616,
-0.02107066
],
[
-0.02189101,
-0.11723706,
-0.02990596
],
[
-0.03682704,
-0.00451922,
0.0397395
],
[
0.06013298,
0.04782123,
-0.01560081
],
[
0.00701355,
0.00282368,
-0.03842967
],
[
-0.04303129,
-0.03389098,
-0.0032961
],
[
0.0476858,
0.06131321,
0.00057091
],
[
-0.04851605,
0.02053656,
0.05135369
],
[
0.01192694,
0.0620897,
-0.0148893
],
[
-0.0426849,
0.02174653,
0.01687989
],
[
-0.00373201,
-0.03563219,
0.02436272
],
[
-0.02261971,
-0.01764396,
0.06915093
],
[
-0.01720589,
-0.03790503,
0.01487717
],
[
-0.00537335,
-0.07315913,
-0.01053436
],
[
0.00771438,
0.07549668,
0.01381729
],
[
0.00580569,
0.08017534,
0.03735928
],
[
-0.02884217,
0.05224513,
0.04145481
],
[
0.06910093,
0.05043955,
0.08899354
],
[
0.03612769,
-0.09913555,
-0.07983581
],
[
0.09132457,
0.0254801,
-0.03533175
],
[
-0.03208866,
0.07545168,
-0.0060706
],
[
0.03687682,
-0.01344028,
-0.08179191
],
[
-0.00392408,
-0.02448194,
-0.02431709
],
[
-0.0084906,
0.00809918,
0.01319229
],
[
-0.02806291,
-0.11235898,
-0.03199104
],
[
0.00342514,
0.03245836,
0.00642463
],
[
-0.06807046,
-0.06828117,
-0.03105978
],
[
0.0009621,
-0.02188803,
-0.08074698
],
[
-0.05042194,
0.0367359,
0.02100763
]
] |
[
[
0.0003011684128551728,
0.00011836523984809353,
0.0006906316167861036
],
[
0.00011836523984809353,
-0.0003069080484737529,
-0.0011627588967499682
],
[
0.0006906316167861036,
-0.0011627588967499682,
-0.0014392982396962963
]
] | false
| null | null | null | null | null | 0.132313
| 0.074669
| null |
CO_1260061129179806277836673
|
1260061129179806277836673349444366778931900980037859258001797073427577313626777165339357395152241127377938371796773931847553114157409287498888976131259903
|
875730363827479396857721216760839220995884516516049282803641247029755485684573593145972983169526167246740443620399054200801318154135217284328329239533142
|
[
[
8.07707043,
-0.02785982,
0.13376643
],
[
0.62144632,
7.6169383,
-0.11630527
],
[
1.33225126,
0.42648964,
6.29450745
]
] |
[
[
5.490229562222078,
7.491930943061808,
1.632382493761113
],
[
6.059358451089962,
3.3070096831027045,
4.333911763103122
],
[
5.46784152035449,
5.083216893018253,
2.2149892889634164
],
[
6.031286790008719,
3.372353284803092,
0.4766177032887831
],
[
2.8695554583220457,
5.55597331737628,
0.13933883914297532
],
[
2.4541159901619203,
4.33368638868866,
5.7376545524488645
],
[
3.4206162115474497,
1.9757582665186098,
0.1961632435011109
],
[
3.528832708304127,
3.928217038896286,
1.963189485099422
],
[
7.782487256986032,
6.953448593302923,
3.851928886606394
],
[
6.662742535141002,
1.0151824364883937,
5.713013994278675
],
[
1.8480245035914695,
6.526871924303855,
2.089202935449855
],
[
2.9564174223623696,
0.5826790458017814,
2.916569243981337
],
[
4.155839025003502,
0.2603157935189054,
5.061934448147479
],
[
7.0244780618606555,
3.2905385518891848,
3.8325029019669823
],
[
7.617114577915224,
5.266968562505391,
5.2100610761071176
],
[
5.684176136703035,
6.745459291317661,
0.8691347968792548
],
[
5.686247729271968,
5.38960077374932,
1.1928272849026524
],
[
5.989728305807537,
4.433464167979543,
0.2219508516537299
],
[
3.689683003010324,
6.101028865902281,
5.480944579872237
],
[
2.724838898766505,
5.172109643530121,
5.093965778367696
],
[
2.6199470359780155,
2.274164451029264,
0.864099713750815
],
[
2.6649163120782897,
3.2903515628427678,
1.7853955514471125
],
[
1.414702519076315,
3.4276408141916574,
2.4590207794302414
],
[
8.541316878057783,
2.459905853328466,
2.1760023413899483
],
[
7.232201793054122,
2.3272141249565994,
2.78112305977838
],
[
7.940702965246966,
4.251836229160843,
4.187457008195495
],
[
7.589232380495614,
6.629832322221153,
4.8762312887697945
],
[
7.293985105373336,
7.57414772611715,
5.857154888051464
],
[
2.0922307122966846,
5.3243496069520635,
3.8597016746207937
],
[
2.3872444784274185,
6.406454169451369,
3.0279426491280423
],
[
3.3409829338067953,
7.3440738729351684,
3.4327871880933807
],
[
4.002209853163445,
7.175802507092123,
4.648409866863995
],
[
1.0950481714791234,
1.4787772538823363,
0.7954211021635078
],
[
1.1030571817629693,
4.350860232013066,
3.445547061213515
],
[
6.381832317638717,
1.4744639595243647,
2.417221480144035
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_38"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
7723330055915217935261090481632552282911077679368985698613222532786409900533611764112363569621992616825423797139312758575101841706171818337952882939502746
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_8077593403639599427996555
|
8077593403639599427996555304008481991315050193113648540409029037371802467028470216538292824740473562891351359993787292250000851445988495901705282401481971
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.144086
|
[
[
0.02754901,
0.03453312,
0.04211967
],
[
-0.10330955,
-0.01932791,
0.00799196
],
[
0.06239306,
-0.02193141,
0.01108182
],
[
-0.03156547,
-0.10082483,
0.05664415
],
[
0.0556595,
-0.01672101,
0.01012936
],
[
0.03820334,
0.08164632,
-0.08071316
],
[
0.10651611,
-0.08776965,
-0.09065947
],
[
0.02232434,
-0.08877163,
-0.0170066
],
[
-0.03224293,
0.01126522,
-0.02979585
],
[
0.05631545,
0.0641105,
-0.01914242
],
[
0.01770308,
-0.01448197,
-0.01669786
],
[
-0.03618699,
-0.0078839,
-0.02029766
],
[
-0.00868234,
0.01627212,
-0.02700776
],
[
-0.00991008,
-0.03875931,
-0.04239433
],
[
-0.00008038,
0.13881768,
0.09057904
],
[
-0.04151525,
0.06367328,
-0.07275299
],
[
-0.01457438,
-0.01376238,
0.07029222
],
[
-0.00166781,
0.09633244,
-0.10380143
],
[
-0.01292164,
-0.00243659,
-0.03359515
],
[
-0.01741616,
-0.1035123,
0.03131109
],
[
-0.05174716,
0.22534076,
0.15595445
],
[
-0.00447065,
-0.06472326,
-0.03780978
],
[
-0.05735435,
0.02486675,
-0.02532107
],
[
0.15414668,
0.02464762,
0.0420612
],
[
0.01131459,
0.00910957,
0.06922087
],
[
0.01476404,
0.01075584,
0.00759942
],
[
-0.03198021,
-0.047462,
0.06635763
],
[
0.01554588,
-0.05654866,
0.05782876
],
[
0.02745548,
0.00233466,
-0.03036128
],
[
-0.04079201,
-0.01567948,
-0.00618232
],
[
0.01284708,
-0.13110495,
0.0637195
],
[
0.06699962,
0.11242787,
0.00033906
],
[
-0.10464693,
-0.07632936,
-0.01773144
],
[
-0.01212469,
-0.00142696,
-0.09249625
],
[
-0.07654824,
-0.00667618,
-0.01946341
]
] |
[
[
-0.00040631484790668596,
-0.0000935637794571918,
0.0007983977942215147
],
[
-0.0000935637794571918,
-0.00041828646186671406,
-0.0014570256922325953
],
[
0.0007983977942215147,
-0.0014570256922325953,
-0.0003277207975596495
]
] | false
| null | null | null | null | null | 0.278887
| 0.092185
| null |
CO_4463388409695730517709975
|
446338840969573051770997542697770042727648750759464992885356932407315808857560019803375958760631966576093795023762941954216467839807942563369373104386810
|
7058487975351892050536458261358740239970469851261981245092779389377498132333273803239121594991846321199995287691657808857253558648220872513604822907305862
|
[
[
8.06462051,
-0.02209716,
0.13063751
],
[
0.62593684,
7.62289417,
-0.11319381
],
[
1.32791889,
0.43068007,
6.30412096
]
] |
[
[
5.497318146363037,
7.501122043932212,
1.6334273044044045
],
[
6.0458712991352,
3.3195145162223847,
4.341519733500478
],
[
5.468359100938886,
5.0930216622821645,
2.2183647522395504
],
[
6.024873410571814,
3.383598897009479,
0.4759284049425031
],
[
2.873530770971207,
5.560651296903292,
0.1341692212205354
],
[
2.459720901600982,
4.33688529902915,
5.7418567355645465
],
[
3.4171392751429126,
1.9804643336380434,
0.2082723043096673
],
[
3.5213183152916336,
3.9373989097247355,
1.9668572727960936
],
[
7.777582346743879,
6.966167297051835,
3.861473904094393
],
[
6.659972114815527,
1.022570443536862,
5.718601348773374
],
[
1.8396865826326994,
6.533484162430252,
2.0941365844784894
],
[
2.9450083382959984,
0.5813735479099524,
2.916131976592356
],
[
4.144871370271328,
0.263781598534714,
5.063418562452521
],
[
7.010923693569422,
3.3030315426237853,
3.8411025198209203
],
[
7.607105481266509,
5.277777542653128,
5.217085492487926
],
[
5.688843520007822,
6.753873202376368,
0.8699962070802348
],
[
5.6867729953476,
5.398136338039963,
1.1940753152693035
],
[
5.985755604539906,
4.441445238388176,
0.223333113815205
],
[
3.6877153301913603,
6.107238753847801,
5.486314937506004
],
[
2.7261270836804417,
5.176622845881429,
5.097466460476827
],
[
2.6161721776644504,
2.2778635970911565,
0.8715517197064421
],
[
2.6592415469411823,
3.2990696686416023,
1.7916863725599832
],
[
1.4118422405515967,
3.4323458978700057,
2.469109162467449
],
[
8.523675645392382,
2.4718667632293387,
2.181442938280227
],
[
7.215878641804389,
2.3389675549081663,
2.784703202862315
],
[
7.929408736853673,
4.262704685871372,
4.194457280112207
],
[
7.582431787835546,
6.643181375553764,
4.883286870181801
],
[
7.292178802916917,
7.587601373152823,
5.864213314330972
],
[
2.090318562064013,
5.328667254665211,
3.8653664650185795
],
[
2.381644799049464,
6.411490758867431,
3.0320929425912584
],
[
3.334292900237671,
7.349484118023375,
3.434785753504807
],
[
3.9955839853974666,
7.181972436978356,
4.652203972265829
],
[
1.0922705251053264,
1.48444002770682,
0.8032745439048407
],
[
1.1030347948526387,
4.353704187002013,
3.455796561680654
],
[
6.362126937857818,
1.4899615316950066,
2.424302287741603
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_39"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
1880716578637158640325621719880281342452304754184711676341596623309197728071400941725377676012643276090062827915979658598434884028286888136700637032564782
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_9072946656339276669256078
|
9072946656339276669256078144930897769454144515878203179592262189254642938864841647930711879373665027113703823442612877604403851338278814198327307646862798
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.148549
|
[
[
0.03523795,
0.01640782,
0.00608676
],
[
-0.06087556,
-0.01738367,
-0.00852517
],
[
0.06362707,
-0.02380693,
-0.00225498
],
[
-0.02856426,
-0.08891917,
0.04569064
],
[
0.03869819,
-0.02036348,
-0.00582897
],
[
0.00837976,
0.00149611,
-0.02925748
],
[
0.02867495,
-0.04744217,
-0.02393471
],
[
0.04897909,
-0.06978358,
-0.00807636
],
[
-0.03680071,
0.01035822,
-0.03319323
],
[
0.0538222,
0.01570351,
-0.00969502
],
[
0.0213297,
-0.02171281,
-0.0089964
],
[
-0.04309983,
-0.03480728,
-0.00434158
],
[
-0.01540678,
0.01729558,
-0.03549045
],
[
-0.00585342,
-0.03187253,
-0.04715923
],
[
0.02135374,
0.07345158,
0.04775433
],
[
-0.05095703,
0.03514114,
-0.01343026
],
[
-0.00629393,
0.03960502,
0.00431864
],
[
-0.01236692,
0.06813597,
-0.05350468
],
[
0.00509111,
0.02011336,
-0.04244068
],
[
0.02640784,
0.01003752,
-0.02044076
],
[
0.01560853,
0.10339761,
0.00287702
],
[
-0.01054483,
-0.03310408,
0.01954538
],
[
-0.01512688,
0.01582221,
-0.07638984
],
[
0.0607401,
-0.05712324,
0.01853016
],
[
-0.01057027,
0.031631,
0.11017565
],
[
-0.06381931,
0.00666683,
0.04366669
],
[
-0.01797453,
-0.03713765,
0.04804998
],
[
0.00234745,
0.01391759,
0.07949517
],
[
0.02755786,
-0.02175731,
-0.01883
],
[
-0.04023801,
-0.03719597,
-0.00399479
],
[
0.05381705,
-0.03486058,
0.05110267
],
[
0.04769786,
0.05546079,
0.01921857
],
[
-0.08133313,
-0.0221722,
0.02414907
],
[
-0.03761886,
0.04353181,
-0.05282949
],
[
-0.02192618,
0.021269,
-0.02204667
]
] |
[
[
-0.00001299754329806783,
-0.00015666657267453244,
0.0006551227101765484
],
[
-0.00015666657267453244,
-0.00017831649537948372,
-0.0012977642058974676
],
[
0.0006551227101765484,
-0.0012977642058974676,
0.00032995756094358306
]
] | false
| null | null | null | null | null | 0.115113
| 0.064449
| null |
CO_4780164872864971875944750
|
4780164872864971875944750827067216096920042771267024152136339245066308934419596458297080381842117447221459865427969589221831843254051081757799485981124652
|
1661745664173838967460349596595672662139173773628377537236419283074213333367505853955273132135376591482604670334547655470909162846293160916058391082393116
|
[
[
8.05593773,
-0.01768843,
0.12729987
],
[
0.62942574,
7.62780765,
-0.10919779
],
[
1.32400833,
0.43530122,
6.3115253
]
] |
[
[
5.503231209751057,
7.509399624252154,
1.6359463208524383
],
[
6.0343107209771105,
3.329819059495171,
4.347524893767438
],
[
5.469801641443292,
5.100910774363123,
2.221640551048026
],
[
6.020070044029806,
3.3909001726229,
0.47628788891312984
],
[
2.8775320345436546,
5.564323993061993,
0.13141813001929958
],
[
2.4639175953986445,
4.342100133817559,
5.744814691559119
],
[
3.4163304080477497,
1.982920211228382,
0.21598092126043378
],
[
3.5161261034663376,
3.943694090557106,
1.9699114356640126
],
[
7.773623485491617,
6.977235679740141,
3.868969068809906
],
[
6.658471616317499,
1.0304657249210603,
5.722172696209449
],
[
1.8337259088629445,
6.53912773989128,
2.0989585462939737
],
[
2.9358827960509264,
0.58104672700311,
2.915436639321013
],
[
4.1362735981543635,
0.2678349751447023,
5.06394280637102
],
[
7.000786460019702,
3.3129441645706454,
3.8469610235286327
],
[
7.599626658162652,
5.289468023721229,
5.224153536159426
],
[
5.692070238881851,
6.761767714203673,
0.8704822250839561
],
[
5.6872614040834675,
5.404987524197973,
1.1966162236284474
],
[
5.983233615821017,
4.449185012376289,
0.2231488404240571
],
[
3.685713727171465,
6.113546822248753,
5.491064511537375
],
[
2.726439414819767,
5.1800491876935535,
5.10164897662027
],
[
2.612731852285588,
2.284252556743409,
0.8795781189754655
],
[
2.6549787806260023,
3.305273498744397,
1.7963363524835356
],
[
1.4087298709274791,
3.437019636494708,
2.4769800653003973
],
[
8.513179058223223,
2.4818788185923095,
2.185703074868458
],
[
7.204133747309548,
2.3487129820915125,
2.7881445674929486
],
[
7.921329355606621,
4.2722889169322755,
4.199976156104752
],
[
7.576926971889012,
6.654081346672895,
4.89032984075569
],
[
7.290922937284836,
7.5987375936146515,
5.871443142193343
],
[
2.0890260191813916,
5.333190147094581,
3.8703142400157327
],
[
2.3767825263361777,
6.416167644885333,
3.036438248074071
],
[
3.329422430661276,
7.352942712594414,
3.438662921915835
],
[
3.9914304742763016,
7.189789598649516,
4.656442338499581
],
[
1.0887002366979925,
1.4878387658197114,
0.8090949267185094
],
[
1.1025401983590195,
4.3569074965573495,
3.463122073921016
],
[
6.346591490345966,
1.5020990818492046,
2.4289534945153
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_40"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
3270578368168509096552609272930858197244460569409468289920378609622886570817143673597431405412888569389157154001133734866382895614594119151421541773724290
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_5230962910923277522933810
|
5230962910923277522933810036481658585924701590573041421188634198910819386594675867909938250692132313476514319952356373581337184600798417855002152378577601
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.149877
|
[
[
0.04217772,
0.00007154,
-0.02646987
],
[
-0.02256814,
-0.01561896,
-0.02340225
],
[
0.06477478,
-0.02551674,
-0.01429326
],
[
-0.02586883,
-0.07801121,
0.03573692
],
[
0.02330856,
-0.02381928,
-0.02041318
],
[
-0.01843765,
-0.07218384,
0.0180431
],
[
-0.0404864,
-0.01096651,
0.03512314
],
[
0.07323522,
-0.05240801,
-0.00000716
],
[
-0.04094809,
0.00950798,
-0.03629961
],
[
0.05142123,
-0.02806128,
-0.00124813
],
[
0.02457357,
-0.02828697,
-0.00189856
],
[
-0.04937815,
-0.05917168,
0.01004646
],
[
-0.02160687,
0.01802879,
-0.04325843
],
[
-0.00237049,
-0.02559419,
-0.05180907
],
[
0.04047614,
0.01487048,
0.0095304
],
[
-0.05913669,
0.00955365,
0.04031608
],
[
0.00151319,
0.08745138,
-0.0555038
],
[
-0.02200448,
0.04265985,
-0.00758576
],
[
0.02137611,
0.04021673,
-0.05065011
],
[
0.06628596,
0.1142,
-0.0682631
],
[
0.07561456,
-0.0081469,
-0.13498548
],
[
-0.01636221,
-0.00355117,
0.07230378
],
[
0.02341262,
0.00765846,
-0.12284982
],
[
-0.02452713,
-0.13117744,
-0.00256872
],
[
-0.03083313,
0.05173886,
0.14698572
],
[
-0.13441165,
0.00281244,
0.07584672
],
[
-0.0053109,
-0.02755033,
0.03159685
],
[
-0.00895092,
0.07746971,
0.09916214
],
[
0.0276158,
-0.04367639,
-0.00846509
],
[
-0.03992906,
-0.05690338,
-0.00174875
],
[
0.09106791,
0.05216482,
0.0402189
],
[
0.03020264,
0.00356681,
0.03589489
],
[
-0.06058683,
0.02651728,
0.06170272
],
[
-0.06090636,
0.08451703,
-0.0161447
],
[
0.027568,
0.04763849,
-0.02464299
]
] |
[
[
0.0003271987327703241,
-0.00020399830814957302,
0.0005384006911605535
],
[
-0.00020399830814957302,
0.000022675427620370383,
-0.0011556806134616143
],
[
0.0005384006911605535,
-0.0011556806134616143,
0.0009026558003810313
]
] | false
| null | null | null | null | null | 0.158847
| 0.081093
| null |
CO_1165236733451887467088686
|
11652367334518874670886860901694007618100094204192375992188984848116182081228725482707904666116185220258526343886811309386558271650536749436754952244499709
|
11095743736685823533588566017518303696434149039881229307695003290888175126849325564138682424820406894651018238919214020437007654538188492498913875076813920
|
[
[
8.04807355,
-0.01369534,
0.1242769
],
[
0.63258571,
7.63225791,
-0.1055785
],
[
1.32046644,
0.43948669,
6.31823158
]
] |
[
[
5.508579815818199,
7.5168998378323195,
1.6382233763177356
],
[
6.023845076736142,
3.3391517929919026,
4.352968239404592
],
[
5.471103650590796,
5.108058797212302,
2.224605813791529
],
[
6.015720151068856,
3.3975141930436017,
0.4766146958002998
],
[
2.881153545341356,
5.567649362266728,
0.1289193437742746
],
[
2.4677134910630034,
4.346822774413135,
5.74748477882372
],
[
3.4155931766868215,
1.9851487097899922,
0.2229695828615658
],
[
3.5114261962203392,
3.9493949682877667,
1.972678965968643
],
[
7.770035250931284,
6.987262743431016,
3.8757590617779547
],
[
6.657106625862869,
1.0376196440047665,
5.725403728555151
],
[
1.828333044914414,
6.544235658257719,
2.1033272452349965
],
[
2.927621432869906,
0.5807449638489368,
2.9148034475691933
],
[
4.128489230440309,
0.2715027415875391,
5.064413693229478
],
[
6.991607422414942,
3.321922964919764,
3.8522714051409324
],
[
7.592853163363723,
5.300057564519127,
5.23055678212203
],
[
5.69498825638721,
6.768919716916817,
0.8709183960719867
],
[
5.687699914366688,
5.4111946675575,
1.1989164652539066
],
[
5.980948913163175,
4.456196466877393,
0.22298175010633262
],
[
3.683900116163778,
6.119257460121467,
5.495360821864204
],
[
2.7267194857963153,
5.183149855015173,
5.105430329173566
],
[
2.6096160552735905,
2.2900432530578074,
0.8868565849978418
],
[
2.6511201396965474,
3.310892925994351,
1.80055134310778
],
[
1.4059119902514423,
3.4412534906069796,
2.484113489326159
],
[
8.503673352972438,
2.4909492890025535,
2.189567348543003
],
[
7.19350040794607,
2.3575400343141357,
2.7912660427442266
],
[
7.914011390578379,
4.280970205640539,
4.204976250037982
],
[
7.571940013048113,
6.663954458746294,
4.896708925249893
],
[
7.289781132168478,
7.608825285429477,
5.877988053181519
],
[
2.0878553522113834,
5.337284519996736,
3.874792630835357
],
[
2.372382280127672,
6.420399496726451,
3.0403724092727
],
[
3.3250134185149025,
7.356069708964218,
3.4421704836672555
],
[
3.987670891367368,
7.196866461172237,
4.660277131506016
],
[
1.0854681609312478,
1.4909186405556443,
0.8143726537177979
],
[
1.102091023465948,
4.359808134664653,
3.469757086030208
],
[
6.332529741679662,
1.5130933769164971,
2.4331758181371237
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_41"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
832532037338652516684492709546033169149256798706626081876379813144563447422559232844253696706118384659162958631772300803315107603850464754022842394334262
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_4560063827753271808137244
|
4560063827753271808137244471936509569653175176432357860780668613776633046933460864076297308847814050266241862576877880758499073088880875740738657807417265
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.153629
|
[
[
0.03709239,
0.0034224,
-0.02245439
],
[
0.02117967,
-0.01873002,
-0.04625838
],
[
0.06620782,
-0.01669844,
-0.04476351
],
[
-0.02717383,
-0.0005998,
0.01757833
],
[
0.00347044,
-0.02663489,
-0.03974516
],
[
-0.00819284,
-0.04680103,
0.00145478
],
[
-0.02778886,
-0.0063664,
0.02221253
],
[
0.07504163,
-0.04162822,
0.0123385
],
[
-0.04827445,
0.00318545,
-0.00992385
],
[
0.04662502,
-0.02154431,
0.00114506
],
[
0.01369452,
-0.03002994,
-0.01587813
],
[
-0.03446902,
-0.02924844,
-0.00799899
],
[
-0.0060429,
0.03193887,
-0.03352993
],
[
-0.06596861,
0.02338998,
0.03695236
],
[
0.0217092,
-0.04828647,
-0.01165816
],
[
-0.04643629,
0.03594757,
0.05634861
],
[
-0.00222569,
0.03076263,
-0.04675868
],
[
-0.02670757,
-0.04158954,
0.06837869
],
[
0.05880833,
0.03176234,
0.00859575
],
[
0.05114763,
0.04641969,
0.00008757
],
[
-0.00682892,
-0.02431932,
-0.09561699
],
[
0.04505643,
-0.03811892,
0.00410734
],
[
-0.04001869,
0.0193004,
-0.06290616
],
[
-0.06084615,
-0.0995926,
0.03289583
],
[
-0.00700571,
-0.00501283,
0.06115292
],
[
-0.06798784,
0.00804876,
0.02704904
],
[
0.00209917,
0.08042562,
0.02533609
],
[
0.00242769,
0.02551099,
0.02623614
],
[
-0.00626062,
-0.03349467,
-0.04211065
],
[
0.06414879,
0.021654,
0.03160233
],
[
0.00410574,
0.00114523,
0.00073001
],
[
0.02352594,
0.00313568,
0.006076
],
[
-0.00246281,
0.04729685,
0.0561133
],
[
-0.10299637,
0.04221953,
-0.0127581
],
[
0.05134678,
0.07312985,
-0.00403012
]
] |
[
[
0.0008356950055427997,
-0.00007278089599246262,
0.0004298959871578224
],
[
-0.00007278089599246262,
0.00014750114121750142,
-0.00037696269697059354
],
[
0.0004298959871578224,
-0.00037696269697059354,
0.0009575239896048296
]
] | false
| null | null | null | null | null | 0.121256
| 0.062772
| null |
CO_1185871057608973983782942
|
11858710576089739837829426015175980262260551172419705149693318026656973459620846348900609427602508886065195150308261090140279686421776609829201831341424160
|
11921649202505847346856858875123509081844816333912421955640429438687439777810442231131409034535172756302334682613150501605514428757776936388256241224061165
|
[
[
8.04061113,
-0.0098242,
0.12075909
],
[
0.63564844,
7.63618355,
-0.10074363
],
[
1.31662556,
0.44463059,
6.32308531
]
] |
[
[
5.513826050249495,
7.524099544814158,
1.640602961815608
],
[
6.013514799789651,
3.348331610267797,
4.356795376526074
],
[
5.473000096404841,
5.114644181698032,
2.22718329115222
],
[
6.011146433368705,
3.402372205901785,
0.47757064830109547
],
[
2.8847856977135486,
5.5703118027409575,
0.1272568702487652
],
[
2.4701975048134,
4.351119234914413,
5.74989470418179
],
[
3.414095762616985,
1.9871146946015616,
0.22982147199549588
],
[
3.508248543852255,
3.9541101548364415,
1.975313660636862
],
[
7.765566549515143,
6.997439694931968,
3.881259857314629
],
[
6.6558323274936155,
1.0449897759248674,
5.726841269348207
],
[
1.823900001563346,
6.548791587258807,
2.108067182123405
],
[
2.9190128435113296,
0.580210810620809,
2.9137548320386744
],
[
4.120476151652201,
0.2763222242884544,
5.06288787183178
],
[
6.98275221234505,
3.3305467693568813,
3.8554775128699013
],
[
7.586757725543224,
5.311119320828305,
5.235917858602398
],
[
5.696395433118147,
6.775812157835021,
0.872751176477213
],
[
5.68785831167633,
5.418651828746324,
1.2004197848514226
],
[
5.978340042803502,
4.463403008182359,
0.22303932666077042
],
[
3.6821131532706817,
6.126328958816411,
5.498353079274177
],
[
2.727612901033165,
5.189049005705368,
5.1076217638803145
],
[
2.6079830173105245,
2.2953285913237353,
0.8911050185840586
],
[
2.6472075439596754,
3.3163017416446863,
1.8056807227414773
],
[
1.4036088142789678,
3.4457256971890313,
2.488544571332039
],
[
8.494196657110011,
2.4975521252985313,
2.192273481454885
],
[
7.182930961874341,
2.367126552262355,
2.7958672667000806
],
[
7.90450253745155,
4.289924029142218,
4.210140014654306
],
[
7.56673414531961,
6.673579970975713,
4.902779749945471
],
[
7.2878737402909985,
7.620633330737031,
5.885427570100375
],
[
2.0869729283459972,
5.341081631398139,
3.878927145678787
],
[
2.3675981490388143,
6.423915908232613,
3.044488430738716
],
[
3.32238825177734,
7.360586458752195,
3.4466631437832573
],
[
3.984417151050168,
7.2043508837130785,
4.664681467710797
],
[
1.0814817462517319,
1.494318685865698,
0.8201904639244884
],
[
1.1004044712174816,
4.364608955638988,
3.475630289699554
],
[
6.319974894714876,
1.5244222683336286,
2.435793711062991
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_42"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
1737571236106591788069504002645611355010257237743003199987514394507608913604182033113651822634507337235162068489221287930403285227306967034158016079913896
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_1247182485860620611286306
|
12471824858606206112863064640989505795697194215959784696263774101240585906630632609702682538482487051649491857990253208055184063620858150618714145519757293
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.154749
|
[
[
0.03282018,
0.00599909,
-0.01928327
],
[
0.05809633,
-0.02140673,
-0.06558722
],
[
0.06735286,
-0.00914764,
-0.07079422
],
[
-0.02806521,
0.06480617,
0.00222895
],
[
-0.0134471,
-0.02912956,
-0.05618208
],
[
0.00048524,
-0.02517279,
-0.01257737
],
[
-0.01705576,
-0.00246287,
0.01137708
],
[
0.07653022,
-0.03242273,
0.02292341
],
[
-0.05454575,
-0.00225642,
0.01256834
],
[
0.04256049,
-0.01640822,
0.00329894
],
[
0.00434674,
-0.03151626,
-0.02787088
],
[
-0.02187381,
-0.00373596,
-0.02341466
],
[
0.00712165,
0.04378176,
-0.02529241
],
[
-0.12027084,
0.06542839,
0.11300086
],
[
0.00561023,
-0.10254255,
-0.02966828
],
[
-0.03557447,
0.05877184,
0.07029236
],
[
-0.00548492,
-0.01778319,
-0.03938364
],
[
-0.03098888,
-0.11272042,
0.13348912
],
[
0.09072447,
0.02446775,
0.05916549
],
[
0.03862129,
-0.01136561,
0.0584827
],
[
-0.0764953,
-0.03801949,
-0.06239145
],
[
0.09814957,
-0.06732654,
-0.05415747
],
[
-0.09432046,
0.02909814,
-0.01159478
],
[
-0.09172956,
-0.07259395,
0.06310216
],
[
0.01330013,
-0.05385993,
-0.01261533
],
[
-0.01131715,
0.01263181,
-0.0145774
],
[
0.00875414,
0.1730748,
0.01963689
],
[
0.01180688,
-0.01839942,
-0.03599326
],
[
-0.03526271,
-0.02480014,
-0.07082091
],
[
0.15241734,
0.0881192,
0.05974774
],
[
-0.06932405,
-0.04168727,
-0.03261093
],
[
0.01779108,
0.00286053,
-0.0195445
],
[
0.04644393,
0.0647074,
0.05115433
],
[
-0.13863988,
0.00637358,
-0.00967667
],
[
0.07146306,
0.09463724,
0.01356838
]
] |
[
[
0.0012703259138706813,
0.00003676849932474062,
0.0003399119628446897
],
[
0.00003676849932474062,
0.0002546715104332647,
0.0002818258013118051
],
[
0.0003399119628446897,
0.0002818258013118051,
0.0010077228434364632
]
] | false
| null | null | null | null | null | 0.185919
| 0.086022
| null |
CO_4706403802824051056361855
|
4706403802824051056361855606627163453225039445073422602066055286800616901735208979453039271537081120393211757381291956216420612708422896737240361336083969
|
3763562205345114290456221873895944682065767288061327776887729562276138600726726360473841299963508081528127729728086180006071515919136268829807221379731971
|
[
[
8.03422449,
-0.00651111,
0.11774839
],
[
0.63826966,
7.63954328,
-0.09660575
],
[
1.31333838,
0.44903295,
6.32723934
]
] |
[
[
5.518311359766768,
7.53026302076676,
1.6426360054917644
],
[
6.004677082259996,
3.356187504548736,
4.360073521222246
],
[
5.474619583881732,
5.120281967590988,
2.229387203331801
],
[
6.007232053494321,
3.4065303238791405,
0.4783895362907335
],
[
2.8878926459057213,
5.57258909337046,
0.1258295731376193
],
[
2.4723202085000517,
4.354795108333963,
5.751951551592871
],
[
3.4128112173165683,
1.9888006482041978,
0.2356891190979936
],
[
3.5055294993711117,
3.958145206892328,
1.9775686447260707
],
[
7.761741087260849,
7.006150548479423,
3.8859681546716653
],
[
6.654737243276306,
1.0512992746862617,
5.728068663917007
],
[
1.8201092001722248,
6.552688328231885,
2.112124580757304
],
[
2.911647949972566,
0.5797493205928066,
2.9128554197852163
],
[
4.11362075996859,
0.2804439519918444,
5.061579990470148
],
[
6.9751752863578504,
3.3379274878391834,
3.8582233150839067
],
[
7.581540758625112,
5.320587596134199,
5.240507015530231
],
[
5.69759760892951,
6.781711937741905,
0.874318147078032
],
[
5.687992298601942,
5.425035315182976,
1.2017055447566023
],
[
5.976107609537107,
4.469571392384016,
0.2230890719640001
],
[
3.6805838737297574,
6.13237902322315,
5.500910564135607
],
[
2.728376245562387,
5.194096312400728,
5.109492939510878
],
[
2.606585171329496,
2.2998544577664224,
0.8947440061451892
],
[
2.643859975535381,
3.320931815737772,
1.8100736086230291
],
[
1.401638625946854,
3.449553147777968,
2.4923379944431097
],
[
8.486086357013045,
2.5032040202223964,
2.1945918550707546
],
[
7.173887654880611,
2.375332809853456,
2.7998103363578206
],
[
7.896365332575985,
4.29758747156023,
4.214561749692888
],
[
7.56227782114074,
6.681818462399618,
4.9079754911282265
],
[
7.286238808674066,
7.630741041300824,
5.891794175365837
],
[
2.0862172065073135,
5.3443297817134505,
3.882463361112704
],
[
2.3635061840773535,
6.426922127996654,
3.0480100825178877
],
[
3.320142159662722,
7.364449699185156,
3.4505060888961325
],
[
3.981633579654264,
7.210754372365411,
4.6684491155440355
],
[
1.0780713393817656,
1.497230356773999,
0.8251742515143883
],
[
1.0989616165181764,
4.368717592867648,
3.4806574093286744
],
[
6.309235385669073,
1.5341191328061345,
2.4380406790368805
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_43"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
407837715640044501810172999719402715250684867633267426852544056995127574016976233735012233741961238599610963893544978663482049487124295880101448329365323
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_8267905155105567081993768
|
8267905155105567081993768807908555748604849713080702284942359066960644067609860164451934662318028930631331003218331006797808057220349281544203888906067027
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.158684
|
[
[
0.01808645,
0.04219968,
0.02366407
],
[
0.00177413,
-0.01717041,
-0.03256459
],
[
0.06033028,
-0.0047911,
-0.07115109
],
[
-0.02773153,
0.05075193,
0.01563417
],
[
0.0073652,
-0.0318083,
-0.01250756
],
[
0.00995731,
-0.00728318,
-0.01607554
],
[
-0.0032157,
-0.00799222,
-0.0118226
],
[
0.07844837,
-0.02686476,
0.02953804
],
[
-0.05362983,
0.00992829,
0.01289623
],
[
0.03640718,
-0.00303383,
0.00477721
],
[
0.02470516,
-0.02918348,
-0.00048995
],
[
-0.01368906,
0.01295767,
-0.03308967
],
[
0.01974216,
0.05601666,
-0.01935164
],
[
-0.04861032,
0.05419705,
0.08098673
],
[
-0.03471123,
-0.0319981,
0.03157669
],
[
0.00212387,
0.00352665,
-0.00110783
],
[
-0.01703059,
-0.01862989,
0.00402875
],
[
-0.00845696,
-0.08048507,
0.04151733
],
[
0.06858543,
0.00888266,
0.0309751
],
[
-0.00209555,
-0.05498003,
0.04688061
],
[
-0.1093999,
-0.02972314,
-0.01195428
],
[
0.06309127,
-0.06426234,
-0.05886582
],
[
-0.09305396,
0.00783086,
0.0083083
],
[
-0.03643874,
-0.00014708,
0.07853206
],
[
0.04000774,
0.00522154,
0.00565459
],
[
-0.01580186,
0.00704693,
-0.03080149
],
[
0.02533271,
0.05877872,
0.01097152
],
[
0.00079947,
-0.00136045,
-0.01620169
],
[
-0.01562771,
-0.00078994,
-0.01093537
],
[
0.08551759,
0.04066962,
-0.01325604
],
[
-0.03861541,
0.00964279,
-0.02452559
],
[
0.01484762,
-0.00117546,
-0.02934535
],
[
0.05090788,
0.03231145,
0.01963408
],
[
-0.08880735,
-0.01040257,
-0.04548869
],
[
-0.00111413,
0.02211887,
-0.00604069
]
] |
[
[
0.0009820234608181844,
-0.00023539621356581962,
0.0002462537243883868
],
[
-0.00023539621356581962,
0.0000021112279108847674,
0.00029071150705434136
],
[
0.0002462537243883868,
0.00029071150705434136,
0.0008687177443052601
]
] | false
| null | null | null | null | null | 0.113994
| 0.057319
| null |
CO_8779749666224025589409728
|
8779749666224025589409728507785464292003279207354370734875001004161963813273886318891563703361609367327078599467902085701910813001482216161303332505255738
|
643075850095860701556649309365275562939951216425477122318002266221932735414353027698048703676200182531812944094948809451552813729841853521940272433113775
|
[
[
8.02568045,
-0.00294467,
0.11402267
],
[
0.64096832,
7.64293086,
-0.09242039
],
[
1.30915942,
0.4535557,
6.33072973
]
] |
[
[
5.522465753380647,
7.536701616991849,
1.6437335054057862
],
[
5.994414548599161,
3.364132313041011,
4.361632314743956
],
[
5.476114195850411,
5.126000897553696,
2.2299711774875854
],
[
6.001353682977802,
3.41179176503958,
0.47879059888905307
],
[
2.890501016161068,
5.5744393685707,
0.12307880949872571
],
[
2.4738407696201308,
4.358041892811369,
5.752829992888138
],
[
3.410480626779044,
1.990507310405823,
0.24197208918891702
],
[
3.5028128364850946,
3.961853020915051,
1.9797032003543642
],
[
7.755052087566724,
7.01516990283557,
3.890003413231796
],
[
6.6525348947556795,
1.0576502064996505,
5.728189924345031
],
[
1.8155242312766326,
6.556162333388437,
2.1154829316705346
],
[
2.9025763052266247,
0.5790234760961428,
2.9109248799012435
],
[
4.105167141435174,
0.28530621622017927,
5.058798990331978
],
[
6.96365151104588,
3.3465759968480033,
3.8617105255844284
],
[
7.574140814262453,
5.329048958861418,
5.243697636854579
],
[
5.697224880000715,
6.78865434622586,
0.8762938923832003
],
[
5.686863657720048,
5.43147965356268,
1.2018569400276773
],
[
5.972038789536308,
4.474536869804663,
0.22446762594978628
],
[
3.679134605093545,
6.138848596101214,
5.50323731944679
],
[
2.7289197217361503,
5.1990294219575715,
5.111207222085668
],
[
2.6034292394034955,
2.3041366962032632,
0.897491837303594
],
[
2.640936238374681,
3.324842978469941,
1.813574377401501
],
[
1.3977541424314595,
3.4538992454040915,
2.495729573087997
],
[
8.474172535932274,
2.5081355009835606,
2.197128217887234
],
[
7.162637509418004,
2.383307473410899,
2.8030545439323027
],
[
7.885538012056085,
4.305754440676461,
4.217965302311823
],
[
7.555766045703754,
6.69272829450334,
4.912510478299521
],
[
7.282848349015195,
7.640959848543953,
5.89665806141309
],
[
2.084262509041319,
5.3471569221018465,
3.884417960670308
],
[
2.3604935413836508,
6.431047056202449,
3.051832978670244
],
[
3.315856348801881,
7.367648167633288,
3.453244834774778
],
[
3.9777799232908935,
7.217301951308368,
4.671073787460632
],
[
1.074726882080964,
1.5012188456751236,
0.831096854692465
],
[
1.0950394496035067,
4.372980594892553,
3.4852504114228333
],
[
6.297133702018784,
1.5458404296114214,
2.4399318862737633
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_44"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
3686012407493143763195230868804878200721604247802442916519661721568121280503397496859065945735510144402868267285619523803292714349543460724154910592916578
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_1091674317279594818642289
|
10916743172795948186422895590261950546067031744385125963160448888388088112804120034214969954458326762885199303818773708091731158434073323644984810859334474
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.160584
|
[
[
0.00029206,
0.08743434,
0.07732933
],
[
-0.06912926,
-0.01196774,
0.00879646
],
[
0.05164519,
0.00067013,
-0.07177693
],
[
-0.02735064,
0.03349419,
0.03227044
],
[
0.03355032,
-0.03519692,
0.04223126
],
[
0.02173586,
0.01510362,
-0.02034324
],
[
0.01380914,
-0.01492517,
-0.04022572
],
[
0.08092665,
-0.01991894,
0.03773898
],
[
-0.05243569,
0.0250744,
0.01341823
],
[
0.02889442,
0.01303339,
0.00667529
],
[
0.04978973,
-0.02610749,
0.03295691
],
[
-0.00356873,
0.03382266,
-0.04520085
],
[
0.03523728,
0.07114846,
-0.01208022
],
[
0.04133418,
0.04029598,
0.04113744
],
[
-0.08429092,
0.05456155,
0.10750727
],
[
0.04828536,
-0.0654325,
-0.09011894
],
[
-0.03133181,
-0.01979468,
0.05819753
],
[
0.01935704,
-0.04087489,
-0.07200918
],
[
0.0407778,
-0.010586,
-0.0043187
],
[
-0.05253171,
-0.10934464,
0.03270776
],
[
-0.15033707,
-0.01942364,
0.05022518
],
[
0.0199914,
-0.06052186,
-0.06497151
],
[
-0.09212701,
-0.0187621,
0.03346937
],
[
0.03239826,
0.09010794,
0.09777474
],
[
0.07413444,
0.07862345,
0.02863104
],
[
-0.02107878,
0.00029444,
-0.05094723
],
[
0.04553817,
-0.08175538,
-0.00059794
],
[
-0.01281597,
0.02023251,
0.00807143
],
[
0.00887405,
0.02921698,
0.06349085
],
[
0.00200573,
-0.01894769,
-0.10372658
],
[
0.00030196,
0.07409819,
-0.01405482
],
[
0.0112699,
-0.00609516,
-0.04164892
],
[
0.05665165,
-0.00805487,
-0.01985321
],
[
-0.02744967,
-0.03114546,
-0.08990251
],
[
-0.09235335,
-0.06835713,
-0.03085301
]
] |
[
[
0.0006267884183071959,
-0.0005729828148045337,
0.00012040463423044851
],
[
-0.0005729828148045337,
-0.00030724131385352946,
0.0003068306225530463
],
[
0.00012040463423044851,
0.0003068306225530463,
0.0006942855709906512
]
] | false
| null | null | null | null | null | 0.159691
| 0.081893
| null |
CO_4992456872661181358315515
|
4992456872661181358315515729886404289960461438910539211164571598226789049553740676285091747075424861949506517717952341730316780325882701092764010742880208
|
7113308483661090874520399644535033152605599007802921964578521197986675988468307657552871484771568051881657012722184767288491991307423001051810366303251432
|
[
[
8.01505782,
0.00148942,
0.10939056
],
[
0.64432352,
7.64714256,
-0.08721681
],
[
1.30396379,
0.45917875,
6.33506928
]
] |
[
[
5.527619829256983,
7.544709942482298,
1.645090803909224
],
[
5.981661912889934,
3.374008214654648,
4.363573818520885
],
[
5.477963228719784,
5.133113983882468,
2.2306915765746362
],
[
5.994046449326896,
3.4183340705230725,
0.47929150111938423
],
[
2.893740971432273,
5.576736530757505,
0.1196503549607481
],
[
2.4757240193687005,
4.362076264779799,
5.75391193401486
],
[
3.4075768923879375,
1.992635104817234,
0.2497886629131849
],
[
3.4994342899042237,
3.9664628161510125,
1.9823564907924245
],
[
7.746734647467543,
7.026384926556366,
3.8950216014153236
],
[
6.649785561973677,
1.0655499189259494,
5.728334417636249
],
[
1.809831152310745,
6.560476630244177,
2.1196595331759305
],
[
2.8913049939014286,
0.5781128442245097,
2.9085221618031887
],
[
4.094662876795275,
0.2913463259789885,
5.055338892086716
],
[
6.949329987178542,
3.357329501596812,
3.866053011996094
],
[
7.564938999227403,
5.339569610608057,
5.247664185570292
],
[
5.696757117675984,
6.797288551880893,
0.8787491420451158
],
[
5.685456871877329,
5.4394933734570765,
1.2020428202563722
],
[
5.9669786834922744,
4.480712186024574,
0.2261829539598327
],
[
3.6773303695194395,
6.146890323877556,
5.506124909579049
],
[
2.7295909016108744,
5.205161155745553,
5.113331571236582
],
[
2.599506761792634,
2.3094630492069843,
0.9009122835077742
],
[
2.6373012804140115,
3.32970698859912,
1.8179291793503551
],
[
1.3929292728536775,
3.45930184978817,
2.4999493555778307
],
[
8.459361731041252,
2.51426739587529,
2.2002862490031516
],
[
7.148654911214687,
2.393224610725371,
2.8070958267796935
],
[
7.872079312184955,
4.315908719583843,
4.222200898698344
],
[
7.547669021120408,
6.706295126958807,
4.918150973088516
],
[
7.27862711215456,
7.653667633929251,
5.902703025231925
],
[
2.081832740490418,
5.3506676330052745,
3.886843459725166
],
[
2.356750677518909,
6.436172681304865,
3.05658524560317
],
[
3.310531095508741,
7.371619128215578,
3.4566465755151965
],
[
3.972990912358445,
7.225438952975719,
4.6743340113336105
],
[
1.0705708466976285,
1.506182100010365,
0.8384689718834785
],
[
1.0901677303278623,
4.378279041717941,
3.4909633433703426
],
[
6.282098808904469,
1.5604166460866904,
2.442295408768287
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_45"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
12032215156401532300614148323084605348225184370222590597736080767686562226802827612333204642529922305199253668842525554681981546772833063650255241684187500
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_8123731034806759809855172
|
8123731034806759809855172201654651097148644788472395673418785238580412282160254078685757779758972661552133284546391430442879402763649432091690906113641631
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.163897
|
[
[
0.00686879,
0.03673361,
0.03128047
],
[
-0.08710545,
-0.00482797,
0.02852319
],
[
0.026915,
-0.01107467,
0.00318544
],
[
-0.02228054,
-0.00919816,
0.03774148
],
[
0.05177241,
-0.03214714,
0.07008904
],
[
0.01114004,
-0.02602672,
0.01968951
],
[
-0.04411816,
0.00217155,
-0.00865236
],
[
0.04171822,
-0.04909193,
0.02903573
],
[
-0.04507214,
0.02178893,
0.0087148
],
[
0.02090897,
0.02367478,
0.01075763
],
[
0.02915184,
-0.01876065,
-0.00963284
],
[
0.00715336,
0.0565985,
-0.05364303
],
[
0.01860072,
0.05095303,
-0.01522507
],
[
0.02761921,
-0.02072047,
-0.00422802
],
[
-0.05990212,
0.03399783,
0.01155356
],
[
0.03740526,
-0.01978487,
0.01254947
],
[
0.00050469,
-0.03788411,
-0.04488353
],
[
-0.00539358,
0.04422924,
-0.01089863
],
[
-0.02339545,
-0.06856759,
-0.04515601
],
[
-0.00291687,
-0.01258691,
0.00050447
],
[
-0.0206218,
-0.05791324,
-0.01573636
],
[
-0.04188013,
0.03152809,
0.02640293
],
[
0.05888179,
-0.00616813,
0.01116371
],
[
0.02438397,
0.05612102,
0.04057028
],
[
-0.06585827,
-0.00925663,
-0.0031603
],
[
-0.00879207,
0.06879367,
0.00073195
],
[
0.02742745,
-0.08099528,
0.02152431
],
[
0.00629078,
-0.00616883,
-0.04769648
],
[
-0.00732094,
0.03458719,
0.0337897
],
[
0.00835232,
-0.06003234,
-0.03604611
],
[
-0.01515199,
0.06601301,
-0.03996076
],
[
0.03746341,
0.00693629,
-0.00872252
],
[
-0.01771275,
-0.04547236,
-0.02199629
],
[
0.02489927,
0.02831928,
-0.04538822
],
[
0.00006477,
0.014232,
0.01321886
]
] |
[
[
0.0007933093102840014,
-0.0006258351900674547,
-0.00008282270398736804
],
[
-0.0006258351900674547,
-0.00016264103259095567,
0.0007480750339507138
],
[
-0.00008282270398736804,
0.0007480750339507138,
0.00014570441046845165
]
] | false
| null | null | null | null | null | 0.092878
| 0.056047
| null |
CO_2466810082430436058608096
|
2466810082430436058608096745483259768263835060072623995229567134404275843642627831497046090769672848487698715903848053099650905396390961499287151695539051
|
3546977759769788022911694963811323416921527662642385443279773694126538440109212488126691818254202725614565090311682613260243751903943224892938224643684109
|
[
[
8.00516058,
0.00609435,
0.10529304
],
[
0.64791144,
7.65123392,
-0.08327449
],
[
1.29934008,
0.46372336,
6.33784301
]
] |
[
[
5.532101712302589,
7.553949259519261,
1.6467985052420422
],
[
5.9692860360545605,
3.3827297531298215,
4.364467278291771
],
[
5.480280219245625,
5.139905279104356,
2.229337969910112
],
[
5.987072065971734,
3.4252651737351916,
0.4798830438118069
],
[
2.8973171710857146,
5.578708176506785,
0.11708298140247289
],
[
2.4777416944960042,
4.365940150593507,
5.753402566840283
],
[
3.4051759320015504,
1.9946511224294443,
0.25546197323290953
],
[
3.4979647473480164,
3.9705123236960196,
1.9846809304501403
],
[
7.738584314709795,
7.037322442160279,
3.8983993267326094
],
[
6.6471718037314105,
1.0728979958370832,
5.7276079879753565
],
[
1.8063527705094902,
6.564131103531915,
2.123056186911579
],
[
2.881404393479602,
0.5781056340887545,
2.905231849244092
],
[
4.085861809726472,
0.2978417850379009,
5.051440292745736
],
[
6.937440803939719,
3.3678343772480472,
3.869579177628809
],
[
7.5552977726543835,
5.350232660721855,
5.251712006049976
],
[
5.697250463124976,
6.8044180157605645,
0.8786187618653071
],
[
5.68362517227219,
5.44678906135929,
1.2026098495803208
],
[
5.96283111685094,
4.486119345403351,
0.22595904566019578
],
[
3.676630937154227,
6.153941988605664,
5.507321802373851
],
[
2.7293762997942825,
5.208750232121925,
5.114653228302706
],
[
2.5935220384547804,
2.3139891730025828,
0.9043631886906475
],
[
2.634596250740698,
3.3331424120945434,
1.819985359766913
],
[
1.3874255355758442,
3.4637475725831086,
2.5035329491741742
],
[
8.446670115310262,
2.5219489026945707,
2.2040296252618146
],
[
7.137514612793922,
2.4037151263362544,
2.810341837567103
],
[
7.859822912825328,
4.325350202127149,
4.223914251597004
],
[
7.541367347174645,
6.717263294266723,
4.921697627671944
],
[
7.274692547889947,
7.665652525184021,
5.906561637965831
],
[
2.0801902835385557,
5.354458990913768,
3.8891226131127428
],
[
2.3539888591970803,
6.440633076244166,
3.0579664518994667
],
[
3.3063870114382787,
7.376856602732254,
3.4583166809399883
],
[
3.969368021203452,
7.232792531048803,
4.675239486042961
],
[
1.0680695233731234,
1.510390483517177,
0.844125848951092
],
[
1.0858594632518939,
4.382386129538389,
3.493487048753482
],
[
6.267209461983675,
1.5721605405301684,
2.44321233712115
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_46"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
6225078230369244015019122056845835966649194355644229026301256091993868448735641650668788806795829196742112143733384723073657404769012480946498934311285738
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_1056886421670444153931016
|
10568864216704441539310167701456796950510680638672850507897273107832377581239347136662233532729209360785467637811655766182192655145358270557644511492949619
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.164236
|
[
[
0.00952302,
0.01553747,
0.01205292
],
[
-0.09461498,
-0.00181639,
0.03677206
],
[
0.01665806,
-0.01608236,
0.03488484
],
[
-0.02025839,
-0.02713859,
0.04005598
],
[
0.05947747,
-0.03092468,
0.08177211
],
[
0.00673151,
-0.04346898,
0.03648414
],
[
-0.06837443,
0.0093292,
0.00434745
],
[
0.02539276,
-0.06124698,
0.02539978
],
[
-0.04203902,
0.02040952,
0.00678722
],
[
0.01761014,
0.02797773,
0.01254623
],
[
0.02040366,
-0.01568359,
-0.02747702
],
[
0.01158211,
0.06615653,
-0.05719018
],
[
0.01157128,
0.04237657,
-0.01656415
],
[
0.02178282,
-0.04626339,
-0.02317004
],
[
-0.04973735,
0.02562638,
-0.0287289
],
[
0.03303972,
-0.00073744,
0.05565111
],
[
0.01376943,
-0.04530135,
-0.08827687
],
[
-0.0156371,
0.07989094,
0.01471929
],
[
-0.05007397,
-0.09287951,
-0.06241553
],
[
0.01772412,
0.02792918,
-0.01333064
],
[
0.03401034,
-0.07412701,
-0.0433452
],
[
-0.0672549,
0.07023586,
0.06450767
],
[
0.12168057,
-0.000733,
0.00213429
],
[
0.02090353,
0.04185387,
0.01676293
],
[
-0.12465077,
-0.04592615,
-0.01648188
],
[
-0.00351248,
0.09758027,
0.02237139
],
[
0.01984228,
-0.08073429,
0.03081391
],
[
0.01431088,
-0.01709488,
-0.07119596
],
[
-0.01414896,
0.03676737,
0.02142087
],
[
0.01101891,
-0.07715132,
-0.00767061
],
[
-0.02168514,
0.06260313,
-0.05083022
],
[
0.04851014,
0.01232443,
0.00516897
],
[
-0.04928625,
-0.06149138,
-0.02294435
],
[
0.04663994,
0.05332674,
-0.02666367
],
[
0.03909107,
0.04887607,
0.03163203
]
] |
[
[
0.0008589557743720136,
-0.0006495892503289235,
-0.0001646182490593986
],
[
-0.0006495892503289235,
-0.00009592548537080739,
0.0009293261184004415
],
[
-0.0001646182490593986,
0.0009293261184004415,
-0.00007734594825015187
]
] | false
| null | null | null | null | null | 0.133861
| 0.073248
| null |
CO_1166419489615207486431694
|
11664194896152074864316940244907378268956472052292636621071125054028317977060231023936841430227020685070254292066154167028575424563775318195843805484069289
|
2357529318050009276624906425483372878384642617852819812568544770570800083523685108345869133221829633522828909787200404182495481870816021196363998891684479
|
[
[
8.00099906,
0.0080306,
0.10357015
],
[
0.64942007,
7.65295422,
-0.08161686
],
[
1.29739594,
0.46563424,
6.33900929
]
] |
[
[
5.5339847591794475,
7.557835003878154,
1.6475158945919999
],
[
5.964083468459677,
3.3863965705756645,
4.3648434699012535
],
[
5.4812530715043275,
5.142761202862141,
2.2287679136270726
],
[
5.984139850974426,
3.4281796476850492,
0.4801322213016211
],
[
2.8988201348668623,
5.579536944922227,
0.1160025283797277
],
[
2.478589049926413,
4.367564685315292,
5.753187128157968
],
[
3.4041655757647993,
1.9954994434233646,
0.2578477893188181
],
[
3.4973462869787992,
3.9722152239688433,
1.9856580655723521
],
[
7.735157368638015,
7.041921426865017,
3.8998197769100504
],
[
6.646071082635995,
1.0759883826113281,
5.727301748715494
],
[
1.8048908890982673,
6.565667118781959,
2.124484511967736
],
[
2.8772425776704966,
0.5781013914000128,
2.9038481400500626
],
[
4.082162098625963,
0.30057245043743597,
5.049800845456772
],
[
6.932442407328065,
3.372251624912078,
3.8710626879998618
],
[
7.551243912773328,
5.354716412405648,
5.253414331621945
],
[
5.697457171215695,
6.807416016559357,
0.8785634278194153
],
[
5.682854396075726,
5.4498570170022145,
1.2028480451524672
],
[
5.961086879680289,
4.488392977298071,
0.2258648259573645
],
[
3.676336266631951,
6.15690699012826,
5.507824348868906
],
[
2.729285375934897,
5.210259056708543,
5.115208103471877
],
[
2.591006257831016,
2.3158923592295158,
0.9058149471758815
],
[
2.633458793900461,
3.334586873589396,
1.8208498803845836
],
[
1.3851122760537886,
3.4656165787769533,
2.50504030390127
],
[
8.441333778470156,
2.525179055405142,
2.205604408168829
],
[
7.13283090350708,
2.4081266040197686,
2.811707693640575
],
[
7.854670003268613,
4.329319901468914,
4.224635132352353
],
[
7.538717219922201,
6.721875428836092,
4.923188923972534
],
[
7.273037459544636,
7.670692337129334,
5.9081838429220195
],
[
2.079499667886514,
5.3560528117182695,
3.8900805471888615
],
[
2.352828073208686,
6.4425079124239195,
3.05854697309026
],
[
3.304645144884539,
7.379058120079171,
3.459018666460844
],
[
3.9678449850588366,
7.235884013830961,
4.6756197799538155
],
[
1.0670179269526479,
1.5121605586854658,
0.846505227171836
],
[
1.084048840982979,
4.384112482912336,
3.494548317127747
],
[
6.260950878877192,
1.5770985280864682,
2.443599314535671
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_47"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
10836275529159926257442261362385762586855290554420775923777512055286576969942244376400870649258033835506923070077889776143519736400859472903145002923649608
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_2136486020249018010838433
|
2136486020249018010838433518097435615178821592989417585546884259001351586607585970749637433207241600087821696806390669924463298771576962956483296135712808
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.167314
|
[
[
0.01426042,
-0.02522702,
-0.01557201
],
[
-0.04591443,
0.00583651,
0.02567121
],
[
0.00631063,
-0.01435554,
0.03858049
],
[
-0.01614877,
0.00178177,
0.02308569
],
[
0.02297714,
-0.02447138,
0.01433989
],
[
0.00952887,
-0.03340591,
0.03544864
],
[
-0.05276726,
-0.00071835,
-0.01810431
],
[
-0.01083471,
-0.07684849,
0.02155372
],
[
-0.03524787,
-0.00436226,
0.02474071
],
[
0.01122284,
0.01449125,
0.01148512
],
[
0.0024751,
-0.02092109,
-0.05534289
],
[
0.01236819,
0.0715414,
-0.0562098
],
[
0.00206324,
0.01938656,
-0.0085128
],
[
-0.04561888,
-0.02219497,
0.02312223
],
[
-0.01941243,
-0.0323735,
-0.07429865
],
[
0.03784863,
0.04757431,
0.0320568
],
[
0.00895279,
0.02411175,
-0.01431503
],
[
-0.01863184,
-0.00172154,
0.00015998
],
[
0.03592438,
-0.03551683,
0.00609712
],
[
-0.00145442,
0.01159872,
-0.01437708
],
[
0.05272395,
-0.00838543,
0.02242848
],
[
-0.01191416,
0.02815314,
0.00368671
],
[
0.11686174,
0.01880143,
0.03295703
],
[
-0.0116621,
-0.02295939,
-0.04922867
],
[
-0.03819936,
0.00728308,
-0.01307599
],
[
0.00428916,
0.04658336,
-0.01399981
],
[
0.00116646,
0.00382526,
-0.02755027
],
[
0.01146006,
-0.02533493,
0.01173229
],
[
-0.0260158,
0.02573091,
-0.02588699
],
[
0.03977806,
-0.03356173,
0.03363579
],
[
-0.00921772,
0.01308718,
-0.01351604
],
[
0.00472145,
-0.00593367,
-0.02052906
],
[
-0.08380312,
-0.05376701,
-0.00111492
],
[
0.04756573,
0.10685692,
0.04758171
],
[
-0.01565596,
-0.00458452,
0.01327072
]
] |
[
[
0.0008159869473986025,
-0.0005724457516687789,
-0.00018899919401445307
],
[
-0.0005724457516687789,
0.000022863203422422578,
0.0006035168204596486
],
[
-0.00018899919401445307,
0.0006035168204596486,
0.00001060643987646933
]
] | false
| null | null | null | null | null | 0.126273
| 0.050065
| null |
CO_1156784956389423879964186
|
11567849563894238799641868800868841105388118536107210501622328366412754175940702679440088938200897195677816881631953530002187759042920715326272419949796959
|
12788991120113082337713054388557831108993811134396308030831680853646943514483481128726879220443716192285983707077941954430439892828959899334960867565972092
|
[
[
7.99050207,
0.01331604,
0.1000873
],
[
0.65362702,
7.65697774,
-0.07945133
],
[
1.29320506,
0.46876949,
6.34162237
]
] |
[
[
5.5383683666811825,
7.56720793406345,
1.6480708479264417
],
[
5.95050302968337,
3.3944007578079662,
4.365991296246925
],
[
5.483487311001209,
5.149117389908495,
2.2274124073904145
],
[
5.976777270285066,
3.4348210169617253,
0.4809887050007393
],
[
2.9034585995375717,
5.581252121577787,
0.11420178022070769
],
[
2.480912006284637,
4.369611469054452,
5.752740243652092
],
[
3.400347361896876,
1.997979098908196,
0.2628842126607502
],
[
3.496455625581676,
3.9749549832931974,
1.9876601210728984
],
[
7.726601789418389,
7.052788953785107,
3.9020322117878385
],
[
6.643163535808949,
1.0830813703075246,
5.726989637921983
],
[
1.8027224820892387,
6.568695887585188,
2.12592112833123
],
[
2.868046515825475,
0.5791689253795204,
2.899787982028322
],
[
4.073799442596067,
0.3069141358884324,
5.0460785196025455
],
[
6.921302270935446,
3.381287966718814,
3.8735305388610635
],
[
7.541027210058796,
5.365108270631479,
5.2559174312644314
],
[
5.698466540971394,
6.814694914075757,
0.8783880384169844
],
[
5.681200152127384,
5.45635575193883,
1.200874353050587
],
[
5.956542998406319,
4.495716093179253,
0.2252830019214633
],
[
3.6751214791557496,
6.161197471346202,
5.506779999728034
],
[
2.7298148535812956,
5.213569658372498,
5.115344127063943
],
[
2.5860381442875457,
2.3188775368675736,
0.9078334970729431
],
[
2.6297587169506533,
3.3391362453641356,
1.8234340368051971
],
[
1.382658131912036,
3.469461465410269,
2.5077980028196096
],
[
8.428998207527238,
2.5337863298895207,
2.209211614104196
],
[
7.119424995593413,
2.4173673756319602,
2.8142207371689176
],
[
7.842696213581077,
4.340159367151264,
4.226146505194214
],
[
7.533044457852097,
6.730639819804701,
4.926078324253025
],
[
7.269643418986129,
7.681382904900612,
5.90926354488378
],
[
2.0782146080336608,
5.359866699015363,
3.891681535209801
],
[
2.3510586596859615,
6.445011743459856,
3.0585609458183103
],
[
3.3009663751525857,
7.38497431913375,
3.4583467660773555
],
[
3.9658671740723017,
7.242652559844344,
4.675368688523729
],
[
1.0638402711268407,
1.514883741656346,
0.8510361349397907
],
[
1.0814946252399116,
4.3884489323861215,
3.4956179835936143
],
[
6.24721656752811,
1.5892099568652513,
2.4450032206370276
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_48"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
11243182596525900984651436130899857607109771188251783227474106637998652840581387719170264102997336989743418512444967448116695389514562571335151257532420628
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_9053668225854978775130695
|
9053668225854978775130695370014047802867238552853799231771949440214075330305713835043979857161527949137630077808058208040264989386851120319117281908860540
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.167942
|
[
[
0.01741794,
-0.05355306,
-0.03471381
],
[
-0.0123651,
0.01117911,
0.01816351
],
[
-0.00078119,
-0.01311775,
0.04093909
],
[
-0.01327072,
0.02181966,
0.01134096
],
[
-0.00197612,
-0.02019635,
-0.03174304
],
[
0.01147157,
-0.02651387,
0.03476882
],
[
-0.04200945,
-0.00771026,
-0.03353455
],
[
-0.03598829,
-0.08754018,
0.01895652
],
[
-0.03054252,
-0.02154338,
0.03721149
],
[
0.006796,
0.00474106,
0.01081628
],
[
-0.01008562,
-0.02453728,
-0.0747644
],
[
0.01288178,
0.07523009,
-0.05551744
],
[
-0.00468244,
0.00323875,
-0.0030458
],
[
-0.09217607,
-0.00568818,
0.05494816
],
[
0.00136638,
-0.07246134,
-0.1059971
],
[
0.04132174,
0.08082546,
0.01587481
],
[
0.00574668,
0.07254238,
0.03745967
],
[
-0.02087983,
-0.05846647,
-0.01005301
],
[
0.09488375,
0.00420742,
0.05312792
],
[
-0.0147073,
0.00029446,
-0.01505182
],
[
0.06577201,
0.0369095,
0.06751301
],
[
0.02641679,
-0.00081342,
-0.03825227
],
[
0.11359082,
0.03231084,
0.054228
],
[
-0.03436357,
-0.06790155,
-0.09470009
],
[
0.02218101,
0.04435672,
-0.01052926
],
[
0.00977959,
0.01134949,
-0.03922384
],
[
-0.01166769,
0.06261295,
-0.06798203
],
[
0.00965675,
-0.03066157,
0.0688041
],
[
-0.03421532,
0.01815629,
-0.05863242
],
[
0.05972378,
-0.00326271,
0.06225439
],
[
-0.00056907,
-0.02117843,
0.01215124
],
[
-0.02527287,
-0.01830901,
-0.03828163
],
[
-0.10767569,
-0.04860534,
0.01387434
],
[
0.04806212,
0.14401417,
0.09918679
],
[
-0.05383984,
-0.0417282,
0.00040341
]
] |
[
[
0.0007877634547992526,
-0.000520577575013882,
-0.0002044517974781323
],
[
-0.000520577575013882,
0.00011151587014844052,
0.00037643878469456696
],
[
-0.0002044517974781323,
0.00037643878469456696,
0.00006865924678458522
]
] | false
| null | null | null | null | null | 0.181351
| 0.071554
| null |
CO_1284821459657507784022994
|
12848214596575077840229944200091118349956394761407816082609274403872067573260769966289131242859498957225927110822963959652167478024150578694613849000484558
|
9862457551098768619270312278228415045816584775749002386010545975882810142061548587268229240524981627644836850871480489230058630618095123071895480411766582
|
[
[
7.98322955,
0.01697789,
0.09767431
],
[
0.65654167,
7.65976531,
-0.077951
],
[
1.29030153,
0.47094165,
6.34343277
]
] |
[
[
5.5414013349488345,
7.573704260442487,
1.6484538914103182
],
[
5.941098264165554,
3.3999446460634912,
4.366788184546028
],
[
5.485031080395805,
5.153522968953786,
2.226471296576276
],
[
5.971677113713147,
3.439422239808383,
0.48158307546925755
],
[
2.9066687216507296,
5.582440828642601,
0.11295217560585828
],
[
2.4825176563223987,
4.3710298301277755,
5.752428105108845
],
[
3.3977008644217923,
1.999697609847003,
0.26637491770873717
],
[
3.4958363724283497,
3.976853510690908,
1.9890467363258706
],
[
7.7206752706792985,
7.060318206531491,
3.903565901088833
],
[
6.641144477487233,
1.0879978604209604,
5.726771734462057
],
[
1.8012216768793041,
6.570792696320513,
2.1269166623141014
],
[
2.8616784210001533,
0.5799059118775245,
2.8969746661288327
],
[
4.068007767713042,
0.311307263469395,
5.043499063682767
],
[
6.913585729478858,
3.387548462953946,
3.8752417293837875
],
[
7.53394992450099,
5.372308004957196,
5.257652548840931
],
[
5.699163188950161,
6.819739270384016,
0.8782655721159595
],
[
5.680052572445567,
5.460858738775837,
1.199505906961877
],
[
5.953394856100497,
4.500790180182735,
0.2248801417089087
],
[
3.6742785318921762,
6.164169368712985,
5.506054670570668
],
[
2.7301795449725277,
5.21586321555024,
5.115436741415964
],
[
2.5825974683655746,
2.320945090661377,
0.9092330363276695
],
[
2.6271960315803256,
3.34228803156655,
1.825225224950771
],
[
1.3809589191781249,
3.4721250105775994,
2.5097092979881426
],
[
8.420452403647353,
2.5397500346715183,
2.2117126444390816
],
[
7.110139929186888,
2.4237692214924653,
2.815963973591251
],
[
7.834402555700977,
4.347669073808535,
4.2271949219121865
],
[
7.529112389397749,
6.736712640560619,
4.9280799457235895
],
[
7.2672899495097925,
7.688790679761256,
5.910010685802377
],
[
2.0773242589624084,
5.362508492780977,
3.8927902944440973
],
[
2.349833363719875,
6.4467447445920705,
3.058569904819561
],
[
3.2984197958703936,
7.389071601725603,
3.457880927280933
],
[
3.964497058576384,
7.247341477010385,
4.675193805493441
],
[
1.061639636324969,
1.5167705288417968,
0.8541768613005443
],
[
1.079727065088636,
4.391452403551946,
3.496359295278027
],
[
6.237706114679078,
1.5976010094545032,
2.4459785768947073
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_49"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
1818750546950115630013374246849557219070695011044364018759143369098326613447352729690342757813511144679235685584139819623775514825160589245122551406340388
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_1728951358948615973904801
|
1728951358948615973904801769912904694907634945168341041503709101439791099518628075817952504048144958954019231467480833281281258965334065600180300134317513
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.171074
|
[
[
0.01390086,
-0.03059549,
-0.0101424
],
[
-0.01131822,
0.02084333,
0.0330723
],
[
-0.00808823,
0.00292825,
0.02850571
],
[
-0.00936893,
0.00916794,
0.00409235
],
[
0.00040497,
-0.01551051,
-0.04089265
],
[
0.01491679,
0.00644813,
0.0112236
],
[
-0.0118601,
-0.01950039,
-0.05892441
],
[
-0.02134204,
-0.06786234,
0.01777825
],
[
-0.01265048,
-0.01272011,
-0.01315644
],
[
-0.00119126,
-0.03489866,
0.02137573
],
[
0.01824233,
-0.03506913,
-0.02559905
],
[
-0.0021847,
0.01742526,
-0.00788091
],
[
-0.0302479,
-0.03212545,
-0.0060454
],
[
-0.02452337,
0.03030184,
0.0312907
],
[
-0.00222397,
-0.02159478,
-0.05280385
],
[
0.04179451,
0.01653002,
-0.00572464
],
[
0.01443987,
0.07492494,
0.06691376
],
[
-0.0230425,
-0.01350983,
-0.04846799
],
[
0.0688728,
0.02346753,
0.00386692
],
[
0.01004628,
0.00971046,
0.01334204
],
[
0.0086966,
0.00336065,
0.061012
],
[
0.05551564,
-0.02010448,
-0.04033909
],
[
-0.03186417,
-0.00744603,
0.06828798
],
[
0.01917031,
0.01408756,
-0.05581129
],
[
-0.00090364,
0.01858453,
-0.01408436
],
[
-0.02597066,
-0.06200671,
-0.0621494
],
[
-0.04495363,
0.02682267,
-0.00621953
],
[
0.02468179,
0.02619402,
0.05533692
],
[
0.02451485,
0.02754905,
0.0186204
],
[
-0.00079097,
0.05508255,
-0.04606173
],
[
0.04154221,
0.01241103,
-0.00542385
],
[
-0.00908452,
-0.01932538,
0.00696224
],
[
-0.05531457,
-0.01514254,
0.01747395
],
[
0.00559258,
0.03728523,
0.03360214
],
[
-0.03540854,
-0.02571318,
0.00697002
]
] |
[
[
0.001062777148220886,
0.00008363366326809406,
0.00005226836349552106
],
[
0.00008363366326809406,
0.0008652938583686016,
-0.000058256679562203736
],
[
0.00005226836349552106,
-0.000058256679562203736,
0.00008405593880951481
]
] | false
| null | null | null | null | null | 0.101487
| 0.049487
| null |
CO_7859185997038007227591413
|
7859185997038007227591413344707678707175018221767318284235985170191104978644360213230429090200859358222311963849176316949530279105597813141525778141689803
|
4100131806851093335535910839526238336420023901342165340826123631378085389746132934563603344465814056581542959294279137012981614566153194145619709988954911
|
[
[
7.97106274,
0.02331615,
0.09442052
],
[
0.66162531,
7.66383807,
-0.07629122
],
[
1.28608514,
0.47381121,
6.34607144
]
] |
[
[
5.546254672465091,
7.582695587313751,
1.6479738646893283
],
[
5.926411596863997,
3.408665382125471,
4.368264249031496
],
[
5.487079144035829,
5.160167032637431,
2.225649329397013
],
[
5.96322525865925,
3.4472561411517124,
0.4826754852198796
],
[
2.9115606767319795,
5.584015086183653,
0.1101513906538318
],
[
2.4854559771493956,
4.372355592310889,
5.752307166711494
],
[
3.3926132421787396,
2.002423378435936,
0.27093767113940465
],
[
3.494166195858242,
3.9781428471702998,
1.9912927693610913
],
[
7.71091893699623,
7.071531006579023,
3.9063004479858288
],
[
6.637534872073168,
1.095687730488643,
5.72678069384623
],
[
1.7993088467341676,
6.573330324432654,
2.12649270651858
],
[
2.8521422906542706,
0.5825162641084592,
2.8917435490941217
],
[
4.058861159265046,
0.3179686887664569,
5.039671477022229
],
[
6.899702258887553,
3.397164628980339,
3.878842721292727
],
[
7.522992668692429,
5.381957930263395,
5.2580425732132285
],
[
5.700846040546576,
6.829237118415096,
0.8780817539756498
],
[
5.678168095354989,
5.469388664056682,
1.1979786786351785
],
[
5.947818796084669,
4.507782952018231,
0.223986726500071
],
[
3.6751547142498926,
6.168516461484301,
5.505582869237998
],
[
2.7307894710840905,
5.219069583282385,
5.114916778368166
],
[
2.5785931569817504,
2.3249024222868684,
0.9125411632876662
],
[
2.6238934439164368,
3.347049198134733,
1.8269928168595275
],
[
1.3808680426700457,
3.476600599393834,
2.5133584905300856
],
[
8.406023435706148,
2.5480447104679675,
2.213774684134432
],
[
7.09592624861348,
2.4346872624163622,
2.818455084615769
],
[
7.821585190293426,
4.359531839362708,
4.2279530505492176
],
[
7.522735495103527,
6.747272423882404,
4.929493228749703
],
[
7.263869122074703,
7.699426081525454,
5.912075315575983
],
[
2.075758625023491,
5.366599617027015,
3.892929936936713
],
[
2.349606380651584,
6.449138212901675,
3.0593253741835875
],
[
3.2950312609938814,
7.394703521300748,
3.456925917866493
],
[
3.962317861667905,
7.253893471652807,
4.673727246612773
],
[
1.0563173858645074,
1.5186678512452505,
0.8590556200832009
],
[
1.0784737494727699,
4.3984492135557325,
3.4990238632928787
],
[
6.221736590867734,
1.6097890844939995,
2.447565879358208
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_50"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
870216300618837749779998056963700700536093081045979167718750572552850354708185490083307516890336404361191761446164405608667756255895400840566831948916063
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_1044144198992071543400976
|
10441441989920715434009762278231297133227498442299788177916152484382396925758481046157032079505223685880915149359520621534368851570927086415680753134013722
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.171568
|
[
[
0.01207858,
-0.01773265,
0.00367604
],
[
-0.010679,
0.02629801,
0.04136557
],
[
-0.01213554,
0.01198199,
0.02138453
],
[
-0.00725239,
0.00224461,
0.00003493
],
[
0.00176511,
-0.01292577,
-0.04604244
],
[
0.01679749,
0.02488517,
-0.00197762
],
[
0.00515303,
-0.0262153,
-0.07322576
],
[
-0.01315699,
-0.05686569,
0.01711396
],
[
-0.00274972,
-0.00765558,
-0.04154418
],
[
-0.00574599,
-0.0572514,
0.02730114
],
[
0.03395104,
-0.04092948,
0.00163019
],
[
-0.01051135,
-0.01470612,
0.01869509
],
[
-0.04456194,
-0.05210303,
-0.0077338
],
[
0.01299371,
0.05027126,
0.01781657
],
[
-0.00416872,
0.00737961,
-0.0228905
],
[
0.04198507,
-0.01974045,
-0.01793783
],
[
0.0194598,
0.07613819,
0.0835722
],
[
-0.02427794,
0.01164026,
-0.06978641
],
[
0.05434355,
0.03402409,
-0.02348706
],
[
0.02400947,
0.01479787,
0.02929393
],
[
-0.02316236,
-0.01534129,
0.05734111
],
[
0.07204351,
-0.03071689,
-0.0414757
],
[
-0.11314688,
-0.02936105,
0.0765779
],
[
0.04859369,
0.0596946,
-0.03424923
],
[
-0.01364388,
0.00427646,
-0.01605074
],
[
-0.04580894,
-0.10298208,
-0.07497241
],
[
-0.06357861,
0.0066233,
0.02853807
],
[
0.03334406,
0.05814502,
0.04768452
],
[
0.05778995,
0.03298211,
0.06218482
],
[
-0.0344326,
0.08815912,
-0.10670356
],
[
0.06493255,
0.03089132,
-0.01517455
],
[
0.00018328,
-0.01960279,
0.03220619
],
[
-0.02634981,
0.00359251,
0.01941785
],
[
-0.01878541,
-0.02293134,
-0.00312221
],
[
-0.02527583,
-0.01696459,
0.01053939
]
] |
[
[
0.001218456120664921,
0.0004184191313846939,
0.0001959028149114283
],
[
0.0004184191313846939,
0.0012988267853770946,
-0.00030402195592941713
],
[
0.0001959028149114283,
-0.00030402195592941713,
0.00009609458033604581
]
] | false
| null | null | null | null | null | 0.14263
| 0.060875
| null |
CO_7265989950574841827323056
|
7265989950574841827323056516942114840772187523859755438320521249252113240957264848237725944012727168694367133897896285269593934820352665955697144854374312
|
5590079876720694617322263081221126324912651997432767334109806288286297736998932399901912997373775361285540140038818710099152317670447929426238715484793247
|
[
[
7.96422422,
0.02687866,
0.09259168
],
[
0.66448263,
7.66612721,
-0.07535832
],
[
1.28371526,
0.47542409,
6.34755454
]
] |
[
[
5.548978942945312,
7.587751318954137,
1.6477028705569674
],
[
5.918160178784187,
3.413565705578149,
4.369094948294651
],
[
5.488226708133537,
5.163903129112832,
2.225186152702719
],
[
5.958475622709832,
3.451659202298312,
0.48329028273538
],
[
2.914307372063828,
5.584900478811712,
0.10857580254002379
],
[
2.4871040945670972,
4.373101375563438,
5.752237651042734
],
[
3.3897534003903447,
2.0039554131203596,
0.2735031473378752
],
[
3.493225602885935,
3.9788674033156584,
1.9925549840418315
],
[
7.705436032747152,
7.077833108173063,
3.9078380553595866
],
[
6.63550231063196,
1.1000119328470668,
5.726784648408592
],
[
1.798235054477342,
6.574755172224862,
2.1262543431058205
],
[
2.846785008336853,
0.583981865411432,
2.8888030280618104
],
[
4.053721906944992,
0.3217124956287658,
5.037519688965361
],
[
6.891900805641529,
3.402568965976891,
3.880867948597275
],
[
7.516834788264177,
5.387381374947515,
5.258261913353214
],
[
5.701789748535141,
6.834577108464649,
0.8779778380867725
],
[
5.677107901673886,
5.474183773763378,
1.1971197998543253
],
[
5.944684670166636,
4.51171338427139,
0.22348464994984
],
[
3.675645079066105,
6.170960096498099,
5.505316444124492
],
[
2.7311306811450864,
5.220871899896891,
5.11462345483572
],
[
2.576342992853364,
2.3271266531482695,
0.9144013567750625
],
[
2.622037839453536,
3.3497252321561843,
1.8279866550612134
],
[
1.3808167091927068,
3.4791165565510767,
2.5154098839426036
],
[
8.39791421906645,
2.5527064589484207,
2.214934632984033
],
[
7.087939632762014,
2.4408235971663124,
2.8198565554483377
],
[
7.814382850678667,
4.366199361630244,
4.228379857092343
],
[
7.519150474713562,
6.753208297086878,
4.9302874150717315
],
[
7.261944424245089,
7.705404917357313,
5.913235283953003
],
[
2.0748791795797947,
5.36889857738297,
3.8930081851104728
],
[
2.3494783526001997,
6.450482763441923,
3.059749578292163
],
[
3.293128076086516,
7.397867874890472,
3.456388902416407
],
[
3.9610931627641017,
7.257575617863435,
4.672902262246125
],
[
1.0533275735497964,
1.5197335755378698,
0.8617990940956112
],
[
1.0777709372925581,
4.402381921668487,
3.5005220575228284
],
[
6.212765066404497,
1.6166389330423978,
2.4484597258063503
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_51"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
4669986908637089935005534748473837114840395659854738624031852244440979424931288943215553584276055506257346700230915321172434053855900041931573782842644279
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_9319978315528484120636896
|
9319978315528484120636896205540130207262281236632566004731444759124674059276327404252238487781158186887505297214408100593395421924381545250119551079689902
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.174143
|
[
[
0.01289291,
0.00436494,
0.01736647
],
[
0.00738651,
0.035938,
0.04707012
],
[
-0.0223505,
0.02680989,
0.03692699
],
[
-0.00608575,
-0.00508835,
-0.01585036
],
[
0.03120943,
-0.00355508,
-0.02060969
],
[
0.01419152,
0.03426857,
-0.00543396
],
[
-0.02579822,
-0.01462142,
-0.04466566
],
[
0.07382496,
0.00993481,
0.02245047
],
[
-0.00039595,
-0.00473006,
-0.03831444
],
[
-0.00860147,
0.00492652,
0.0201254
],
[
0.00186789,
-0.02899299,
-0.05200674
],
[
0.00649214,
-0.01019465,
0.03563241
],
[
-0.02025241,
-0.04041594,
0.01053376
],
[
-0.06227427,
-0.08406714,
-0.08595894
],
[
-0.02156838,
0.00386586,
0.01018395
],
[
0.0234976,
0.01277054,
0.05181694
],
[
0.05546732,
-0.08931526,
-0.04596193
],
[
-0.04085272,
0.10492136,
0.03946261
],
[
-0.01234944,
-0.01102584,
-0.03631789
],
[
0.05593247,
0.03970646,
0.03676728
],
[
0.02306408,
-0.11161665,
-0.0677598
],
[
-0.10273829,
-0.03313753,
0.08315345
],
[
0.03346386,
-0.01600871,
-0.02707239
],
[
-0.08011391,
0.05430184,
0.03382091
],
[
-0.0220493,
-0.01366786,
-0.01521808
],
[
0.02092027,
0.05791441,
0.04211699
],
[
-0.06363724,
0.03717906,
0.02155901
],
[
0.04951925,
-0.02256491,
-0.03388854
],
[
0.0470969,
0.06650747,
0.00563236
],
[
0.0140252,
0.05744521,
0.01719819
],
[
0.02575225,
-0.00971117,
-0.03566402
],
[
0.01131257,
0.02019855,
-0.00016272
],
[
0.01832849,
0.01938331,
0.00319262
],
[
-0.04364708,
-0.10319245,
-0.03038824
],
[
0.0064693,
0.0114692,
0.02026346
]
] |
[
[
0.0009332235164269351,
0.00008271757200765167,
-0.00016657782078154264
],
[
0.00008271757200765167,
0.000598990421867976,
-0.00040147573722478826
],
[
-0.00016657782078154264,
-0.00040147573722478826,
-0.0002462616323804492
]
] | false
| null | null | null | null | null | 0.136264
| 0.062073
| null |
CO_1217805251316202409890034
|
12178052513162024098900343948112798968186963812377175523601303845023349554296830134994259227310639040113478729030661170961070498242681152422471186092572933
|
6505881191158397707289692852947131432568756671472261629775736728781597308565364739569396898598494616846448988337840697387813541536188141380193548657946272
|
[
[
7.94830967,
0.03265922,
0.08864521
],
[
0.66872359,
7.66743017,
-0.07291845
],
[
1.27830817,
0.47872971,
6.3501742
]
] |
[
[
5.551432621488358,
7.593421474611864,
1.6476058879318929
],
[
5.8993341771910455,
3.421942447532995,
4.371651936882925
],
[
5.487315529319346,
5.168860967176373,
2.2249701596282763
],
[
5.946616002134933,
3.4580658740045154,
0.4844230380282439
],
[
2.91782005159087,
5.583715395863897,
0.1046549359801603
],
[
2.488909212441117,
4.373712988869359,
5.7521395682065615
],
[
3.3829495618063263,
2.004984514899443,
0.2763914374702472
],
[
3.4891926625395615,
3.9769045389769144,
1.9955292224266055
],
[
7.69101400856381,
7.086276563641164,
3.909736105971772
],
[
6.628598960903984,
1.1059635009963007,
5.727085859169604
],
[
1.7955072360597235,
6.573777124365832,
2.126277636091261
],
[
2.8350296426788857,
0.5860481503676822,
2.883510147961019
],
[
4.040931038564869,
0.3272553203536139,
5.032860587036478
],
[
6.8742487920072515,
3.4123955104071415,
3.885021016372232
],
[
7.50129147500418,
5.395358191951289,
5.257969677329716
],
[
5.70174728996012,
6.840936408506307,
0.8775591944155623
],
[
5.672802873780251,
5.482660955465165,
1.1978840578452714
],
[
5.935327851575002,
4.517040366058833,
0.22069702024413698
],
[
3.6756211130771463,
6.174186457867104,
5.504362361349814
],
[
2.7304856753539077,
5.222805892837475,
5.115028927066436
],
[
2.5701511308334926,
2.329806722384122,
0.919543281866651
],
[
2.6189768433093996,
3.3525311932251554,
1.8288597834249656
],
[
1.376571995202975,
3.4818233487687067,
2.521566662435514
],
[
8.380296918544058,
2.5613603039814468,
2.2159068231637513
],
[
7.069326684256406,
2.4510502971355717,
2.821833163887699
],
[
7.7958048684532715,
4.373820168708284,
4.226991328329804
],
[
7.506743780365197,
6.761584101577475,
4.93261860244731
],
[
7.255238003833326,
7.715015292885107,
5.916855084934361
],
[
2.0731155935925254,
5.372186175269143,
3.895101772670799
],
[
2.3464643767144864,
6.452913928769315,
3.058030436530428
],
[
3.2889391502746697,
7.401766581364915,
3.455338627066768
],
[
3.956147555279945,
7.26117419082979,
4.672500950961905
],
[
1.0462977618145528,
1.5212170342186233,
0.8676149148147655
],
[
1.0747785417792282,
4.407734053130977,
3.5035364253274235
],
[
6.1924060874313644,
1.6280455516117287,
2.4501768087752374
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_52"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
1906208179770145706728992058098256301772254280458305065864384977125309265156758822029241909348331619997427242157105395904647526209315898366907859658736823
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_9834383114788654188740433
|
9834383114788654188740433269158950305736147015319017267897063010170499503835366993667515831835575882413273401560042486657246578145560042560730257954605736
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.176767
|
[
[
0.0141499,
0.02883385,
0.03950469
],
[
0.00680816,
0.02920752,
0.04265341
],
[
-0.01932225,
0.03010225,
0.01020609
],
[
-0.00832121,
0.04042906,
-0.03434061
],
[
0.04245481,
0.00579531,
-0.01822532
],
[
0.0126866,
0.03131724,
0.00160891
],
[
-0.00634524,
-0.02161337,
-0.0520789
],
[
0.05444259,
0.00596886,
0.01831446
],
[
-0.00880546,
-0.00580729,
-0.00252114
],
[
-0.0063717,
0.05001854,
0.00831374
],
[
-0.00306066,
-0.017774,
-0.05995114
],
[
0.02806883,
0.02048804,
0.0234839
],
[
0.02647858,
-0.0012207,
0.03217212
],
[
-0.03254719,
-0.02849857,
-0.05648236
],
[
-0.03493721,
0.04807438,
0.03633154
],
[
0.03127814,
-0.01260176,
0.02250898
],
[
0.03159125,
-0.04544584,
0.00319439
],
[
-0.01486313,
-0.02413552,
0.0346249
],
[
0.0084138,
0.0035118,
0.01437684
],
[
0.00742816,
0.01513508,
-0.02238761
],
[
-0.00144433,
-0.05549469,
-0.02228122
],
[
-0.02974251,
-0.06293079,
0.05032503
],
[
0.03535777,
-0.01809696,
-0.05961853
],
[
-0.09624386,
0.00395154,
0.00683895
],
[
-0.02596692,
0.00054191,
0.00477692
],
[
-0.03146618,
0.0183729,
0.04908954
],
[
-0.0251728,
0.00324878,
-0.07196084
],
[
0.0205283,
-0.0265159,
0.01833095
],
[
-0.01274231,
0.00736196,
-0.03195456
],
[
0.00355012,
-0.00210364,
0.05161486
],
[
0.02709084,
-0.01641398,
0.00499572
],
[
-0.01666013,
0.01979504,
-0.060154
],
[
0.00642702,
0.02156674,
0.00212946
],
[
0.04257163,
-0.01533865,
0.02128718
],
[
-0.0253134,
-0.02972915,
-0.00472635
]
] |
[
[
0.0002287280161515636,
-0.00027377936633538974,
-0.00013925210061335082
],
[
-0.00027377936633538974,
-0.00024021013351688524,
-0.0007036682693803541
],
[
-0.00013925210061335082,
-0.0007036682693803541,
-0.0003769528041786291
]
] | false
| null | null | null | null | null | 0.096567
| 0.049601
| null |
CO_8696808792662030864471028
|
869680879266203086447102865875629614335949348467471806066617092334848491767459928897734274983492836094685413288045440804621971544756999614631395510622410
|
7846351009176046722755517403085740736449736678425777387772252838614597025749454549392632702006113322931150965147480023806271039226607043421317604871475251
|
[
[
7.93476489,
0.03684254,
0.08599297
],
[
0.67161582,
7.66737465,
-0.070387
],
[
1.27422386,
0.48168408,
6.35257841
]
] |
[
[
5.552304394041501,
7.596799933858241,
1.6488523639532888
],
[
5.884277083640522,
3.428763389880071,
4.375284269723263
],
[
5.485042198846705,
5.17252771071829,
2.2263348272298344
],
[
5.936347824411679,
3.462237733522335,
0.48551402818084544
],
[
2.920373230487274,
5.581971528257464,
0.1019076628903053
],
[
2.490162643514555,
4.3747457458744154,
5.752750963411842
],
[
3.3766156477936353,
2.005156570016019,
0.27798271753252257
],
[
3.486931077055462,
3.975218002423588,
1.9988024925957417
],
[
7.678642732644474,
7.091773145516725,
3.911525423167049
],
[
6.6220846835791365,
1.1107627153614668,
5.728375582089448
],
[
1.7930899535302505,
6.571744955296942,
2.1260181315750097
],
[
2.825874990683754,
0.5875126789821662,
2.8805727817085147
],
[
4.030301982036463,
0.3309227314864133,
5.030035283258487
],
[
6.858455642769957,
3.4178357427490713,
3.887189311553176
],
[
7.487777183648947,
5.401023620000248,
5.259005938319321
],
[
5.7009181040101184,
6.845027918080652,
0.8791534488266786
],
[
5.669467101521927,
5.486499645654743,
1.1983002247463508
],
[
5.926211120770395,
4.522445700947629,
0.2200361841849544
],
[
3.6746882680092616,
6.175987103630041,
5.503903397617246
],
[
2.730652906449844,
5.224765307740176,
5.116915653969343
],
[
2.56543865305424,
2.329301406610047,
0.9223950224865104
],
[
2.614093747100631,
3.353638756183058,
1.83168041836062
],
[
1.3738098441334643,
3.483269123416913,
2.526141927803347
],
[
8.363816576810942,
2.5686334489176423,
2.217982572801541
],
[
7.053559364256259,
2.458231881836939,
2.8236529348179067
],
[
7.780790903201645,
4.380340250996707,
4.2277107823071685
],
[
7.494695693917694,
6.7680088815046,
4.935954789298313
],
[
7.249792405057063,
7.72113698183477,
5.920171718802952
],
[
2.0723575363611406,
5.3755817724798085,
3.897553630649499
],
[
2.3440017713935304,
6.455260682515244,
3.0579147455765208
],
[
3.285634935619373,
7.403758228571,
3.4548048338219575
],
[
3.9518971675105785,
7.263655357246146,
4.673245549112602
],
[
1.0411912849720917,
1.5225731045371973,
0.8722660229198377
],
[
1.0714923056580792,
4.409383292403495,
3.5058125949257004
],
[
6.176086538717132,
1.6367078783698987,
2.4523889605727938
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_53"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
3521998952513558558899513696540022750196444440250681366038984149096125279168432877850143174660137860736775736424731007714785972581932366001178058629820680
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_1195550019361130793530341
|
11955500193611307935303410519483032372162691243260936138313726221675264224011721547250052406594562592503995296720801221876484072857795732322668304602812218
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.177268
|
[
[
0.01512145,
0.04409555,
0.05342072
],
[
0.0066751,
0.0250408,
0.0398247
],
[
-0.01742635,
0.03213009,
-0.00636283
],
[
-0.0097426,
0.06853993,
-0.04582652
],
[
0.049545,
0.01157356,
-0.01667203
],
[
0.01179635,
0.02943807,
0.00599075
],
[
0.00573902,
-0.02600718,
-0.05679676
],
[
0.04233598,
0.00354879,
0.01577552
],
[
-0.01403299,
-0.00637368,
0.01965155
],
[
-0.0047822,
0.0782321,
0.00091216
],
[
-0.00596335,
-0.010879,
-0.06464007
],
[
0.04137842,
0.03956583,
0.01592111
],
[
0.05551148,
0.02335997,
0.04568094
],
[
-0.01464223,
0.00578658,
-0.03810772
],
[
-0.04328048,
0.0758646,
0.05281169
],
[
0.0362972,
-0.02862377,
0.00427336
],
[
0.01707768,
-0.01829194,
0.03361485
],
[
0.00100224,
-0.10391085,
0.03170124
],
[
0.02163931,
0.01267936,
0.0459124
],
[
-0.02287487,
-0.00040216,
-0.05924932
],
[
-0.0164837,
-0.02077809,
0.00571931
],
[
0.01607491,
-0.08108382,
0.03008791
],
[
0.03662134,
-0.01925119,
-0.07968625
],
[
-0.10676721,
-0.02758404,
-0.0099221
],
[
-0.02782662,
0.00985869,
0.01749294
],
[
-0.06350462,
-0.00587059,
0.05342166
],
[
-0.00153456,
-0.01783985,
-0.12996598
],
[
0.00277371,
-0.02919151,
0.0506185
],
[
-0.04964283,
-0.02902034,
-0.05522265
],
[
-0.00321509,
-0.03915755,
0.07275045
],
[
0.02802892,
-0.0204239,
0.03022361
],
[
-0.03396007,
0.01937156,
-0.09739774
],
[
-0.00116119,
0.0227968,
0.00135199
],
[
0.09509021,
0.03895044,
0.05349392
],
[
-0.04586736,
-0.05614325,
-0.02080131
]
] |
[
[
-0.00021327311581252604,
-0.0005008763138731228,
-0.0001224855596145271
],
[
-0.0005008763138731228,
-0.0007542537472532816,
-0.0008964624632225817
],
[
-0.0001224855596145271,
-0.0008964624632225817,
-0.0004490884030255849
]
] | false
| null | null | null | null | null | 0.131194
| 0.066943
| null |
CO_1080163104006651352437789
|
10801631040066513524377899492824231403259613544026540538264951120178080645787810031407867537460299374779044205451011331680913206283589755685306983611068872
|
3720603504292857507273363869915390886941644176527764898788691288892979518476748291373127520406304095656613497655970313845627354628888107596109077757632214
|
[
[
7.92633081,
0.03944741,
0.08434148
],
[
0.67341675,
7.66734008,
-0.06881071
],
[
1.27168064,
0.4835237,
6.35407546
]
] |
[
[
5.552842719274485,
7.59890496990143,
1.6496276013614162
],
[
5.874904986362253,
3.433009854827141,
4.377547494324584
],
[
5.483623194071058,
5.1748119910748684,
2.22718400522511
],
[
5.929955279403617,
3.4648352745273776,
0.48619399081803544
],
[
2.9219598029009832,
5.580886179565734,
0.1001953941456847
],
[
2.490939594167262,
4.375389575882334,
5.753130293142872
],
[
3.3726721265256385,
2.005263681627983,
0.2789738764339702
],
[
3.4855202008587214,
3.9741687121963722,
2.000840249061772
],
[
7.670940510153072,
7.095195475346161,
3.91263995835669
],
[
6.618024043764917,
1.1137523662602142,
5.729177868896829
],
[
1.791585787621151,
6.5704788469344555,
2.1258558043655547
],
[
2.820177160819671,
0.5884233362558713,
2.878743613062471
],
[
4.0236853338671965,
0.3332054334275844,
5.02827566482144
],
[
6.848624464611872,
3.4212225178754676,
3.8885404709542963
],
[
7.479363362707618,
5.404550980946067,
5.259651275715086
],
[
5.700398178141932,
6.847576823494455,
0.8801456901923552
],
[
5.667387537496443,
5.488890695477911,
1.1985589492031643
],
[
5.920535800152794,
4.525811181121405,
0.21962510824348092
],
[
3.674104895627134,
6.177108600508263,
5.503616145299311
],
[
2.730754490453905,
5.225986051343553,
5.118089618182628
],
[
2.562504327416916,
2.328986905428266,
0.9241709859320985
],
[
2.611053782265595,
3.354328365860678,
1.8334371532003213
],
[
1.372090513757219,
3.484169504427845,
2.52899148999331
],
[
8.353556447435505,
2.573162092919186,
2.2192762068443037
],
[
7.043744289656059,
2.462703216189776,
2.8247872751666767
],
[
7.771444000110145,
4.384399630117543,
4.228159304870934
],
[
7.487194266557597,
6.772009466789152,
4.938032662444011
],
[
7.246398385785653,
7.724949916678321,
5.922236386350107
],
[
2.0718849005768334,
5.377696283765657,
3.8990802553843915
],
[
2.342469265085157,
6.456721341204252,
3.0578423768943535
],
[
3.283577984931119,
7.40499781071135,
3.454471801383602
],
[
3.9492505057679095,
7.265199979217895,
4.673708578321206
],
[
1.0380137261674118,
1.523417372370833,
0.8751634288011647
],
[
1.0694477708695074,
4.410409735442615,
3.5072302113664993
],
[
6.1659290406563905,
1.642100831176029,
2.453768347113466
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_54"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
282769364312728074874615529749711282150559819438337497195376849262202302319684819567012875980030641345384804645497784732814230413178654309857953333237969
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_4344506841484597667483326
|
434450684148459766748332618630987256380059156382121202732177698089856388316065181776313813063491692584448321701778132311887452827055348698998940181611532
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.180048
|
[
[
0.0271042,
0.01938491,
0.02830585
],
[
0.01193506,
0.01423946,
0.0248157
],
[
-0.01754161,
0.02489824,
-0.0043268
],
[
-0.01050814,
0.00715533,
-0.03751336
],
[
0.06624265,
0.01747748,
0.00491846
],
[
0.00712439,
0.0250593,
0.00584453
],
[
-0.00441838,
-0.02265074,
-0.03997594
],
[
-0.01762652,
-0.03423736,
0.0036831
],
[
-0.01010762,
0.01344132,
-0.02485381
],
[
-0.00464765,
0.0506058,
0.01040196
],
[
0.02831747,
-0.00434585,
-0.0038637
],
[
0.04958689,
0.03637862,
0.01815477
],
[
0.04883447,
0.02020501,
0.03403431
],
[
-0.00118561,
0.07798195,
0.025344
],
[
-0.0461925,
0.02301424,
0.0283844
],
[
0.02963849,
-0.02087365,
0.03203782
],
[
0.00528799,
-0.02064587,
0.027467
],
[
0.01339489,
-0.02587463,
0.02993341
],
[
-0.02737379,
0.01145027,
-0.01029113
],
[
-0.00888736,
0.01223364,
-0.05239047
],
[
-0.00731677,
0.01494937,
0.02323258
],
[
0.13891573,
-0.06960596,
-0.01162586
],
[
-0.05395087,
0.00384455,
-0.01929595
],
[
-0.01822492,
-0.01976169,
-0.03963576
],
[
-0.09774258,
-0.0420925,
-0.00068247
],
[
-0.02340448,
-0.01856467,
0.02090722
],
[
-0.00478813,
0.00248012,
-0.01577973
],
[
0.00042084,
0.00282473,
-0.02762077
],
[
-0.0530601,
-0.07179318,
-0.02450103
],
[
-0.03816805,
-0.03548395,
-0.01914848
],
[
-0.01801345,
0.00005226,
-0.02478559
],
[
0.03744035,
0.01794962,
0.00281009
],
[
-0.02831732,
0.01951362,
0.0015453
],
[
0.0476865,
0.00189009,
0.04186498
],
[
-0.02045405,
-0.0310999,
-0.00739463
]
] |
[
[
-0.00008289423168195065,
-0.00042114019842774133,
-0.0001773280338207267
],
[
-0.00042114019842774133,
-0.0006236480716471081,
-0.0003012736883895991
],
[
-0.0001773280338207267,
-0.0003012736883895991,
-0.00025719454687476615
]
] | false
| null | null | null | null | null | 0.155813
| 0.049946
| null |
CO_2021551335745317800344143
|
2021551335745317800344143035530285279277837741953360042730989610736201001306770991177902212419690406051105767199389318320387005519895483795251177857857722
|
524490859917765417694377845860580547096788096136797913581220238350265349973533542494225745815628118260017168751145142782895449109416546805248564419879689
|
[
[
7.91318196,
0.044496,
0.08191824
],
[
0.67715531,
7.66858759,
-0.06479137
],
[
1.26788111,
0.48791535,
6.35722627
]
] |
[
[
5.5551230619938465,
7.605291130661637,
1.6536844367009969
],
[
5.860758314126195,
3.442343466711689,
4.383211152598846
],
[
5.481882887137884,
5.180961422952477,
2.229784598755541
],
[
5.920174657061368,
3.4716284898878547,
0.48727217741084233
],
[
2.9262075850662077,
5.580601804029251,
0.0982740673666809
],
[
2.493156010718467,
4.379079037594589,
5.7553196109841505
],
[
3.3668360671640234,
2.0056646246524514,
0.2799656724960226
],
[
3.4847204628403867,
3.9739519909386622,
2.005474449940938
],
[
7.659535573326965,
7.10328777112403,
3.9167675971357467
],
[
6.612004734254979,
1.1220680961305964,
5.731434749390353
],
[
1.7898980589293416,
6.569892024477574,
2.125850413991048
],
[
2.812112286083089,
0.5916011646238789,
2.876580883221158
],
[
4.014508846946627,
0.33877381224410413,
5.026996456251257
],
[
6.8333587643448945,
3.428804668083369,
3.891194610822741
],
[
7.46609515725682,
5.414377048560028,
5.263471785564103
],
[
5.701297762816607,
6.853005802890382,
0.8833796645519248
],
[
5.665272159544098,
5.494102533473127,
1.2009540884861132
],
[
5.912219614166631,
4.530601353161529,
0.220634722794579
],
[
3.674571695351291,
6.181608614178594,
5.5058655171693935
],
[
2.731298418558382,
5.230062417333713,
5.120395659940561
],
[
2.557868232027996,
2.3289034999794205,
0.9277453015156678
],
[
2.6070170179169527,
3.35503172884221,
1.8377412719845734
],
[
1.3705470522289018,
3.4864393075941305,
2.5329742414530383
],
[
8.335749152654413,
2.5816322346143354,
2.222104565059539
],
[
7.028127741708969,
2.471770108665792,
2.827895311781254
],
[
7.75616210833256,
4.39315624157172,
4.231387402743965
],
[
7.476339578886781,
6.78093286850128,
4.940827652708708
],
[
7.242335096237342,
7.7336742732528885,
5.9287972078596045
],
[
2.0709395852561077,
5.3823719764544675,
3.9019270359905174
],
[
2.3408301495434825,
6.460189780099877,
3.060742856778178
],
[
3.2818615573196572,
7.408804929243084,
3.4563702957257925
],
[
3.945432855490006,
7.270553274285706,
4.674511342877119
],
[
1.0331258242861736,
1.5257437799161375,
0.880257973832593
],
[
1.0686301277599028,
4.414321421710185,
3.5117687213723774
],
[
6.149273064155671,
1.6510659333180984,
2.456308025378881
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_55"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
3014221363996466562374656440270518945274646270256301274848315633590167814090237096078446212175343083921538675322340455859605222773302124490650921734265463
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_5309366415445247279498113
|
5309366415445247279498113279394598552154404868492526218295643829865878133871772953416965324955392090023181405623664224181520240776975472842325995339376206
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.180637
|
[
[
0.03572675,
0.0018825,
0.01051977
],
[
0.01589066,
0.00655337,
0.01399376
],
[
-0.01756227,
0.01980697,
-0.00293135
],
[
-0.01120172,
-0.03689162,
-0.03146201
],
[
0.07818359,
0.0216798,
0.02031293
],
[
0.00390831,
0.02203612,
0.00565796
],
[
-0.0117049,
-0.02024941,
-0.02794406
],
[
-0.0600044,
-0.06069684,
-0.00479944
],
[
-0.00726272,
0.02766618,
-0.05681568
],
[
-0.00448394,
0.03093714,
0.0171481
],
[
0.05264334,
0.0005632,
0.03942783
],
[
0.05541516,
0.03403497,
0.01983497
],
[
0.04394876,
0.01785559,
0.02567693
],
[
0.00781831,
0.12944136,
0.07097306
],
[
-0.04837453,
-0.01429617,
0.0110258
],
[
0.02511144,
-0.01558785,
0.05159516
],
[
-0.00299467,
-0.0226919,
0.02279637
],
[
0.02227477,
0.03053337,
0.02910414
],
[
-0.0623578,
0.01057911,
-0.05047311
],
[
0.00131274,
0.02121534,
-0.04727201
],
[
-0.00059045,
0.04017255,
0.03535024
],
[
0.22662308,
-0.06159573,
-0.04140863
],
[
-0.11867731,
0.02057728,
0.02399338
],
[
0.04493465,
-0.01432549,
-0.06108191
],
[
-0.14734379,
-0.07902131,
-0.0135962
],
[
0.00517238,
-0.02733298,
-0.00210438
],
[
-0.00695585,
0.0173208,
0.06638856
],
[
-0.00123092,
0.02521635,
-0.08385437
],
[
-0.05561406,
-0.10234623,
-0.00263318
],
[
-0.06296318,
-0.03314565,
-0.08471014
],
[
-0.0508291,
0.01470732,
-0.06437036
],
[
0.08858061,
0.01685039,
0.07494021
],
[
-0.04780658,
0.01712715,
0.00155997
],
[
0.01423008,
-0.02426027,
0.03374759
],
[
-0.00381648,
-0.0143154,
0.00141011
]
] |
[
[
5.726834283362925e-7,
-0.0003630009403767228,
-0.00021331289919169444
],
[
-0.0003630009403767228,
-0.0005215961331296441,
0.00012317824853882677
],
[
-0.00021331289919169444,
0.00012317824853882677,
-0.0001139563314242065
]
] | false
| null | null | null | null | null | 0.238467
| 0.071561
| null |
CO_3336846584529787767583750
|
3336846584529787767583750083589045304572571567209201253775188444732356354566385196623066419272652635896229760586366138122201060664372434706454107747057950
|
12376654082795626808853212231236245538346926471492969871419231709185805205474599160034038840139574113755577328935558941927372052163227936097728826353200178
|
[
[
7.90380287,
0.04809716,
0.08018974
],
[
0.67982203,
7.66947745,
-0.06192436
],
[
1.26517091,
0.49104792,
6.35947374
]
] |
[
[
5.556743824767601,
7.609848951619856,
1.6565775515771874
],
[
5.850672216799599,
3.44900059295852,
4.387253569141693
],
[
5.4806377603070695,
5.1853495796957185,
2.231639093318916
],
[
5.91320045466843,
3.4764738696313255,
0.4880423899332364
],
[
2.9292325793699443,
5.580399426785065,
0.09690085364678461
],
[
2.4947323010815126,
4.38171173090266,
5.756879293812846
],
[
3.3626736420519387,
2.0059502687780055,
0.28067293841503443
],
[
3.484145682187173,
3.973798817363124,
2.0087791189598097
],
[
7.6514020558908955,
7.109059583589994,
3.9197124063178252
],
[
6.607706127676553,
1.1280018734274797,
5.733044028048985
],
[
1.7886955908351065,
6.56947142401804,
2.1258447693042144
],
[
2.806362438850217,
0.5938661451081259,
2.8750378272652215
],
[
4.007964721009641,
0.34274454739318866,
5.026083485139357
],
[
6.822473906776776,
3.434211851203085,
3.893089006415646
],
[
7.456633510169638,
5.4213853187594205,
5.2661979223931485
],
[
5.701934133238649,
6.856880546284651,
0.8856857770629029
],
[
5.663759714189441,
5.497821711848051,
1.2026621055285367
],
[
5.9062889152528895,
4.5340178971029195,
0.22135522380791442
],
[
3.6749009491359503,
6.184819034186975,
5.50746809308605
],
[
2.731683538073588,
5.232970409541313,
5.122039135150548
],
[
2.5545613292147187,
2.3288441186749314,
0.9302951286024507
],
[
2.604137498580433,
3.355533597230699,
1.8408116164982211
],
[
1.3694463030749375,
3.4880584027974444,
2.5358154809056606
],
[
8.323051337526998,
2.5876732788928876,
2.224124049412499
],
[
7.016992870875015,
2.478236949641923,
2.830114480374648
],
[
7.745264901349393,
4.399401419352837,
4.233691198189397
],
[
7.4685983698236855,
6.787297372725783,
4.942821373225275
],
[
7.239432371686865,
7.739899466898259,
5.933476629724756
],
[
2.070265400153529,
5.385706919194624,
3.9039573768683415
],
[
2.3396617438524077,
6.462663034030442,
3.0628114039166983
],
[
3.2806372005297506,
7.411519670392826,
3.457723316735797
],
[
3.942710673101739,
7.274370337635605,
4.675082760338869
],
[
1.0296422780613659,
1.5274031852440235,
0.883893949335317
],
[
1.0680476171790256,
4.417111644823404,
3.515006570652701
],
[
6.1373987897119555,
1.657459495658441,
2.4581222368940296
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_56"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
10431660810851381033833367158095569928131158599868907604199753884423375329290788388945711578938381402584111136316308487338312133790072077645308862006552840
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_2684532007485058225251158
|
2684532007485058225251158970621678672544968565365235281429726911364957921750584327229862847480664289586259569334122901516558196215157796295389937422725452
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.183117
|
[
[
0.04354931,
-0.0159173,
-0.0039756
],
[
0.00981015,
0.00825895,
0.01428418
],
[
-0.0188757,
0.00865076,
0.00952238
],
[
-0.01167772,
-0.06500048,
-0.02654422
],
[
0.06203936,
0.0247665,
-0.00216154
],
[
0.00476988,
0.0287223,
-0.00102946
],
[
-0.03273764,
-0.01480124,
-0.00616421
],
[
-0.03550033,
-0.04923336,
-0.00570026
],
[
-0.01067189,
0.0279974,
-0.05112061
],
[
-0.00363101,
0.01054636,
0.01901297
],
[
0.04802805,
0.00833416,
0.03822645
],
[
0.05557128,
0.03098005,
0.01467793
],
[
0.04642842,
0.01998015,
0.02140157
],
[
-0.01027474,
0.09202641,
0.0536463
],
[
-0.03886845,
-0.04507706,
-0.00214618
],
[
0.02674045,
-0.00478113,
0.01762765
],
[
-0.00942044,
0.00804861,
0.01736967
],
[
0.02954987,
0.05334127,
0.01302836
],
[
-0.04324432,
0.02288882,
-0.03462579
],
[
-0.00963024,
0.00015654,
-0.03222858
],
[
0.03427531,
0.02399169,
0.00082363
],
[
0.12421842,
-0.05705026,
-0.00331916
],
[
-0.05824521,
0.02043611,
0.00860255
],
[
0.03349132,
0.00139485,
-0.03765365
],
[
-0.08694959,
-0.02898444,
0.0000052
],
[
0.04694331,
0.01096518,
0.00414373
],
[
0.00130475,
0.02165056,
0.07382393
],
[
-0.01648,
0.04499311,
-0.05197204
],
[
-0.02685108,
-0.0729421,
-0.00601017
],
[
-0.0392487,
-0.03560184,
-0.0710649
],
[
-0.06035343,
0.00217515,
-0.04207824
],
[
0.07294303,
0.00756986,
0.0622084
],
[
-0.04271053,
0.01399422,
-0.01287017
],
[
-0.0496381,
-0.07118782,
0.02050819
],
[
-0.0346538,
-0.03129198,
0.00175169
]
] |
[
[
0.00028228316661753155,
-0.00038891502466742277,
-0.00039304710967855865
],
[
-0.00038891502466742277,
-0.00042527049836726716,
0.0002629815305815752
],
[
-0.00039304710967855865,
0.0002629815305815752,
0.00038918511973333626
]
] | false
| null | null | null | null | null | 0.136733
| 0.059737
| null |
CO_1101341394961249463108171
|
11013413949612494631081710082982830794772703730397461969797752652665659246299843062379182521049499305646736917791816704316370457378963691601863338650393446
|
5888683789146850895186645403760107166768577748590396287391000358243652140423544942360801833225169866769587061007504898519583153147949746109133384578172049
|
[
[
7.89328227,
0.05250705,
0.07846689
],
[
0.6831686,
7.67102846,
-0.05879711
],
[
1.26232627,
0.49456599,
6.36213053
]
] |
[
[
5.559386507904501,
7.615742732649544,
1.6600204637667062
],
[
5.839810345313577,
3.456997567338827,
4.392149578833892
],
[
5.479346587476223,
5.191082657464627,
2.2338013658667637
],
[
5.905416619015096,
3.4819920764346133,
0.48866604197752955
],
[
2.9338028029521026,
5.580930563016831,
0.09558447303692641
],
[
2.4969155925856708,
4.385251042319059,
5.758790186992208
],
[
3.357964346119445,
2.006317581076017,
0.2812127131717066
],
[
3.4830470615182154,
3.9733164639989558,
2.012510493809862
],
[
7.642624818192802,
7.116639368351719,
3.922535425427313
],
[
6.60304948199145,
1.1353274433388385,
5.735311917607704
],
[
1.7883144828719142,
6.569492526739979,
2.1262750048029213
],
[
2.800654279347632,
0.5969301277601037,
2.8736444059135655
],
[
4.0012824119548815,
0.347545740177874,
5.02553820925128
],
[
6.8106086047664425,
3.4422767008901087,
3.8962469109487685
],
[
7.445847324115899,
5.429726729807456,
5.269603988162967
],
[
5.703291239181805,
6.861769935190802,
0.8889482630056901
],
[
5.662322147198685,
5.502353725742896,
1.204942157988634
],
[
5.9001062301264495,
4.538785415502604,
0.22260438494816578
],
[
3.674992503463438,
6.189052930528917,
5.508777405213022
],
[
2.732519305068724,
5.236886987336211,
5.123414217759532
],
[
2.550973225879645,
2.3295004479153634,
0.9336269436754747
],
[
2.603733877362347,
3.3556995786491504,
1.8438370034972462
],
[
1.3670660335991551,
3.4903769820639003,
2.5393173696668616
],
[
8.309496143205179,
2.5948200418761806,
2.2259199378677774
],
[
7.002975897995013,
2.4850364614792877,
2.8326609542350223
],
[
7.733410083501321,
4.406692179595707,
4.2364773908979
],
[
7.460279254584422,
6.79537897191343,
4.946018490363811
],
[
7.236689945394936,
7.747957371925075,
5.937947514064489
],
[
2.069221517375187,
5.388669133420983,
3.906247232294567
],
[
2.3380033994533984,
6.4655547617916875,
3.0641697816351448
],
[
3.279113241523609,
7.4153385093098,
3.4585294997816383
],
[
3.941147128718608,
7.279457569016017,
4.676664607646419
],
[
1.025267919428408,
1.529605277102481,
0.888027385259942
],
[
1.0678587033143274,
4.420263411003571,
3.519060084782681
],
[
6.124164055186151,
1.664838239461993,
2.4603697070790784
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_57"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
1551699435054679749588834026085311237467067642202222109129765565079466066271541143263257842795904894743827710812281360402406839784627563089052176070873975
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_3622586819986996489779473
|
362258681998699648977947365561499521738092514004725975459977696511985040791740559219197878214671131701463646494904139405054456097676057170976412767637684
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.185187
|
[
[
0.05970783,
-0.05322839,
-0.03412698
],
[
-0.00246825,
0.01177967,
0.01470141
],
[
-0.02165656,
-0.01455796,
0.03545167
],
[
-0.01303714,
-0.12364624,
-0.01610245
],
[
0.02867422,
0.03120174,
-0.04832569
],
[
0.00656821,
0.04262103,
-0.0148668
],
[
-0.07663212,
-0.00324669,
0.03994723
],
[
0.01578816,
-0.02531162,
-0.00741177
],
[
-0.01772182,
0.02884611,
-0.03911254
],
[
-0.00187512,
-0.03234044,
0.02253961
],
[
0.03913245,
0.0243515,
0.03667429
],
[
0.05583752,
0.02431539,
0.00416826
],
[
0.05104202,
0.02391534,
0.01233351
],
[
-0.04958957,
0.0132535,
0.01773125
],
[
-0.01935945,
-0.1079086,
-0.02863482
],
[
0.02989843,
0.01628063,
-0.0531225
],
[
-0.02218401,
0.07130896,
0.00482102
],
[
0.04451841,
0.10290597,
-0.019273
],
[
-0.00351838,
0.04919385,
-0.00211477
],
[
-0.03226045,
-0.04375199,
-0.00081215
],
[
0.10680906,
-0.00900666,
-0.0714913
],
[
-0.08613133,
-0.04799587,
0.07378818
],
[
0.06534927,
0.02053033,
-0.02166475
],
[
0.00975071,
0.03380242,
0.01100471
],
[
0.0402418,
0.07650438,
0.02900785
],
[
0.13359465,
0.09134807,
0.01791481
],
[
0.01820642,
0.03243674,
0.09150415
],
[
-0.04731366,
0.08435073,
0.01207233
],
[
0.0336943,
-0.01111237,
-0.0128074
],
[
0.00941399,
-0.04006689,
-0.0441503
],
[
-0.07967974,
-0.02324812,
0.00419902
],
[
0.04098732,
-0.01159688,
0.03603939
],
[
-0.03234859,
0.00748579,
-0.04299772
],
[
-0.18186338,
-0.17020589,
-0.00831881
],
[
-0.10157519,
-0.0692075,
0.00143506
]
] |
[
[
0.0008313218859322404,
-0.0004438675928530938,
-0.0007632113801469847
],
[
-0.0004438675928530938,
-0.00020908163035903915,
0.0005730008028338345
],
[
-0.0007632113801469847,
0.0005730008028338345,
0.0014377239500909837
]
] | false
| null | null | null | null | null | 0.249226
| 0.079107
| null |
CO_8798858018305925793526749
|
8798858018305925793526749929346822377203733003654315750772994439404307978388144994341362949706496823254586761275359916729432031683223847997590474678265976
|
5868601217784316228041731367438455506006116293641750567323147773727260104636513695416465427996646809604236154454227231516523871538184274716088744574666738
|
[
[
7.87134371,
0.06170297,
0.07487422
],
[
0.69014719,
7.67426278,
-0.05227587
],
[
1.25639435,
0.50190219,
6.36767072
]
] |
[
[
5.5648626279882105,
7.628050066787992,
1.6671968346609718
],
[
5.817186108826401,
3.4736709989549897,
4.402372763890946
],
[
5.47663491069927,
5.203047612675365,
2.2383087867553595
],
[
5.889198406998085,
3.4934965603324595,
0.4899714975277447
],
[
2.943299911535503,
5.582044089413216,
0.09282462363678409
],
[
2.501442264876574,
4.392637793714916,
5.762765201610528
],
[
3.348146595683885,
2.0070795859685324,
0.28233650670638
],
[
3.4807344073370396,
3.9723157967122793,
2.020286112897398
],
[
7.6243328436057745,
7.132441473663767,
3.9284245305118866
],
[
6.593312616241307,
1.1506172037367692,
5.740039842658589
],
[
1.7875223041666826,
6.5695263887030295,
2.1271624242539406
],
[
2.7887634146161924,
0.6033115095022051,
2.8707365236867455
],
[
3.9873529368938594,
0.35755317046592094,
5.024398690291783
],
[
6.785891539470561,
3.45908933936652,
3.902842585025345
],
[
7.423372605026842,
5.447116283982238,
5.276712220912772
],
[
5.706089720455757,
6.871981217860911,
0.8957490728677432
],
[
5.659304432920432,
5.511813555698648,
1.209694645365864
],
[
5.887219092983918,
4.548726648049706,
0.22521231979621997
],
[
3.6751670140455452,
6.197882444082743,
5.511497363576591
],
[
2.7342471460837983,
5.245055781646863,
5.1262732692771795
],
[
2.543492070583896,
2.3308697781139127,
0.9405779529674191
],
[
2.602875269961502,
3.356050388213114,
1.8501419878942358
],
[
1.3621120532134126,
3.495209445467525,
2.5466239004667877
],
[
8.28125058124145,
2.609718723513843,
2.2296734875791433
],
[
6.973779066594827,
2.499206589618703,
2.8379822517977953
],
[
7.708707296156422,
4.4218901961600565,
4.24229285120051
],
[
7.442939455466809,
6.812229260508528,
4.952687382751569
],
[
7.23094852676464,
7.76477060579578,
5.947267707249025
],
[
2.0670464907330075,
5.394842519283001,
3.9110190232773854
],
[
2.3345540356979804,
6.4715767123625465,
3.066998384652509
],
[
3.2759396911156458,
7.423294487509008,
3.4602040837615378
],
[
3.93788458990608,
7.2900625515932385,
4.679957136344676
],
[
1.0161665825469075,
1.5341953199530067,
0.8966586521643494
],
[
1.0674670464402234,
4.426836594766272,
3.5275156714341773
],
[
6.0966017743488115,
1.6802173562159821,
2.465070153812694
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_58"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
4869890039654079391230109330229972334293174945239581264315983097188326870523943686359228918623391480645558429033391019294286459391580182348360675241500592
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_2479917321349661450730369
|
2479917321349661450730369603685506852564255364542321126039852562349288963758435799855866790175126608596107126642751454578663163169893350674795469140120544
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.187958
|
[
[
0.06467959,
-0.0563748,
-0.03501823
],
[
-0.027655,
0.01565086,
0.02535355
],
[
-0.02053402,
-0.01715721,
0.03550295
],
[
-0.01294042,
-0.07327486,
-0.0227271
],
[
0.01312035,
0.0319294,
-0.06174079
],
[
0.0005426,
0.02647947,
-0.0045834
],
[
-0.03360397,
-0.01749201,
0.01579115
],
[
0.01830997,
-0.02753514,
-0.00810039
],
[
-0.02602509,
0.0196082,
0.00299536
],
[
-0.00078936,
-0.01832236,
0.01537341
],
[
0.01802442,
0.03260993,
0.00823544
],
[
0.04487526,
0.00014836,
0.00914122
],
[
0.04589301,
0.01745939,
0.00328049
],
[
-0.00622818,
0.01178027,
0.00267056
],
[
0.01104073,
-0.02056663,
-0.03175166
],
[
0.01725013,
0.0296073,
-0.05200072
],
[
-0.02458009,
0.0918399,
0.00379072
],
[
0.03772662,
0.00220916,
-0.00065245
],
[
0.00051069,
0.02637761,
0.01522022
],
[
-0.0161263,
-0.01624189,
0.0017975
],
[
0.03605312,
-0.00452204,
-0.03725572
],
[
-0.09310559,
-0.02896323,
0.06817058
],
[
0.04348986,
-0.02619807,
-0.02919043
],
[
0.00287578,
0.03738414,
0.01795586
],
[
0.00808617,
0.05208419,
0.01760251
],
[
0.03397959,
0.0179453,
0.00821079
],
[
0.03042929,
0.00951614,
0.03483507
],
[
-0.05085803,
0.05609337,
0.03180507
],
[
0.01934265,
-0.02395058,
-0.02324437
],
[
0.04091712,
-0.04284973,
-0.00375434
],
[
-0.04869325,
-0.0101255,
0.03994982
],
[
0.00307688,
-0.00543617,
-0.01306721
],
[
-0.00734235,
0.01520085,
-0.05644031
],
[
-0.07887763,
-0.09752186,
-0.01197926
],
[
-0.04286453,
-0.00739176,
0.03382408
]
] |
[
[
0.0010917127096303713,
0.00002259533033375792,
-0.00044679763186318496
],
[
0.00002259533033375792,
0.00030771004494737416,
0.0007607057200668898
],
[
-0.00044679763186318496,
0.0007607057200668898,
0.0015133669712327387
]
] | false
| null | null | null | null | null | 0.125999
| 0.052324
| null |
CO_3001457372016451454077704
|
3001457372016451454077704104120629629535776243426050777930117021534930969500169457218551170059783776591483182370324474534264391313614323521417858930244708
|
1069562226192413876712566199343558589774225949973633747765773115739994047394609756104683360638728006707948251822191036873742763694365584537444081561420094
|
[
[
7.85831828,
0.06726366,
0.07362776
],
[
0.69438857,
7.6763306,
-0.04911126
],
[
1.2536131,
0.50562155,
6.36969578
]
] |
[
[
5.568634368093021,
7.634711674301509,
1.6705025105966695
],
[
5.8045729173302805,
3.483218701648901,
4.407782837006492
],
[
5.47482454319657,
5.209850017941169,
2.2409972557157483
],
[
5.879643495394944,
3.4988676596533823,
0.4907542691802392
],
[
2.9489506229901465,
5.583343624274668,
0.0905851766732218
],
[
2.504601518473982,
4.397106350785447,
5.763691072446617
],
[
3.3415763942885666,
2.0076834136696178,
0.2835635303785518
],
[
3.4796899298897834,
3.971617802023871,
2.0242319133033457
],
[
7.613930989002949,
7.141936871081617,
3.930782524615039
],
[
6.587821602859865,
1.1587621246217124,
5.742468755641759
],
[
1.7879240924652002,
6.569955625715148,
2.1273953393870815
],
[
2.7828129535543504,
0.6071182208739954,
2.868869147154457
],
[
3.980287055440315,
0.3632841682459543,
5.023359156521436
],
[
6.771415118995596,
3.4688193125706452,
3.906447858326282
],
[
7.410677602566859,
5.455749339518789,
5.27973084344884
],
[
5.707888944291145,
6.878321880462682,
0.8988333874102022
],
[
5.657214205968808,
5.518308672655332,
1.2123464814245655
],
[
5.880225111636697,
4.555912270256424,
0.2266579119022462
],
[
3.675736892311341,
6.203365174476119,
5.511900973330358
],
[
2.735353941157172,
5.249037158520025,
5.126816031687775
],
[
2.540521530631833,
2.3316659664777504,
0.9435416567114444
],
[
2.6014964374051206,
3.355790500830913,
1.854200794611202
],
[
1.3604131378559783,
3.498136927832771,
2.549873092195982
],
[
8.26513166343626,
2.618796883349307,
2.232126008456388
],
[
6.957670049545401,
2.50825570881322,
2.841289087557322
],
[
7.696360308374992,
4.431680948357806,
4.245422686840739
],
[
7.433588092753097,
6.822260497534191,
4.956820999819608
],
[
7.227479388215823,
7.775332234150283,
5.951686133920973
],
[
2.066697827857887,
5.398143801813033,
3.912636452147766
],
[
2.333161172095267,
6.4745610966976574,
3.0672663964915423
],
[
3.2736617408365585,
7.4276047925415085,
3.4603423100789272
],
[
3.9370055838431828,
7.295934717781218,
4.6812235789066765
],
[
1.0107829251865432,
1.536879747210465,
0.9008102848002836
],
[
1.0656174992599927,
4.428454852395415,
3.5312863058043513
],
[
6.079763393675239,
1.6882009083255258,
2.4677496433737547
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_59"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
4469677092377652971715600792058609253256285335607927590324087202283290306293276598370982064014565053483354191566498060889478266817840313156611992552649335
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_7019306996592543766059633
|
7019306996592543766059633818896352119505624179229457734911835250727191753410271864715892294127675092538074155761266236411192565538792725844834297729535879
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.189192
|
[
[
0.0709855,
-0.06039464,
-0.03618842
],
[
-0.05838585,
0.02040492,
0.03847133
],
[
-0.01913068,
-0.0203819,
0.03558239
],
[
-0.0125867,
-0.01158687,
-0.03052135
],
[
-0.00593418,
0.03283538,
-0.0781914
],
[
-0.00676283,
0.00659846,
0.00808494
],
[
0.01896164,
-0.03504723,
-0.01415116
],
[
0.02147335,
-0.03028236,
-0.00883705
],
[
-0.03615851,
0.00853943,
0.05461277
],
[
0.00071851,
-0.00132119,
0.00648584
],
[
-0.00776786,
0.04256934,
-0.02672904
],
[
0.03138532,
-0.02972505,
0.01528242
],
[
0.03927786,
0.00917225,
-0.00794895
],
[
0.04593772,
0.00924492,
-0.01625434
],
[
0.04846972,
0.08737883,
-0.03500723
],
[
0.00207938,
0.04523733,
-0.05078742
],
[
-0.02709474,
0.11677623,
0.0019776
],
[
0.02884559,
-0.12039879,
0.02246773
],
[
0.00580974,
-0.00172002,
0.03659231
],
[
0.00367814,
0.01724357,
0.00511271
],
[
-0.05009968,
0.00130952,
0.00499596
],
[
-0.10137006,
-0.00546689,
0.06131644
],
[
0.01668664,
-0.08333463,
-0.03829724
],
[
-0.00591463,
0.04156232,
0.02636461
],
[
-0.03002431,
0.0235233,
0.0042929
],
[
-0.08849573,
-0.07154771,
-0.00310636
],
[
0.04483426,
-0.01797354,
-0.03382448
],
[
-0.05500972,
0.02057331,
0.05513428
],
[
0.00192102,
-0.0395913,
-0.03587092
],
[
0.07943586,
-0.04574389,
0.0457319
],
[
-0.01088605,
0.0063995,
0.08328646
],
[
-0.0427946,
0.00228277,
-0.07262166
],
[
0.02287065,
0.02446653,
-0.07314746
],
[
0.04789856,
-0.00865702,
-0.017154
],
[
0.02714669,
0.06705511,
0.07284588
]
] |
[
[
0.0014038092310178342,
0.0005943826215142835,
-0.000057105788969954747
],
[
0.0005943826215142835,
0.00096399051137621,
0.0009947991371913546
],
[
-0.000057105788969954747,
0.0009947991371913546,
0.0016200891064706267
]
] | false
| null | null | null | null | null | 0.125828
| 0.066539
| null |
CO_5630639307470844753288134
|
5630639307470844753288134593843984446847160729910447716011966068657045826904607811507755297462314552566998288873630974040409954737363414388896676920098188
|
10583103844597308736380050160543455791787595320400758034887417092507904976623394934005756378326288252219255078801154348312837484256144233358471707837890212
|
[
[
7.84230235,
0.07410103,
0.07209512
],
[
0.69960372,
7.67887316,
-0.04522009
],
[
1.2501933,
0.51019482,
6.37218578
]
] |
[
[
5.573252384782544,
7.642911583625903,
1.674565618849374
],
[
5.789077720819184,
3.4949565781945053,
4.414439616031988
],
[
5.472589283526358,
5.218219049510791,
2.244302807172259
],
[
5.867900547502528,
3.5054696418285873,
0.4917175184111023
],
[
2.9558808637518377,
5.584945169706123,
0.0878265468982144
],
[
2.5084729674174433,
4.402604533220281,
5.76482673661825
],
[
3.333501040246732,
2.0084231067424922,
0.2850718146587349
],
[
3.4783942819958855,
3.9707619533400305,
2.0290810104190498
],
[
7.601147525642875,
7.1536100125595,
3.9336826569780174
],
[
6.581056346017935,
1.1687839642913624,
5.745455071964982
],
[
1.7884179295686127,
6.570479617048306,
2.127678524161524
],
[
2.775500612878481,
0.6117959577995038,
2.8665724251334206
],
[
3.971599882518965,
0.37032985551957553,
5.022080414406486
],
[
6.753629880986833,
3.480779990958598,
3.9108847746016506
],
[
7.3950762675953285,
5.466361105025407,
5.283443436696413
],
[
5.710084936785038,
6.886125925904843,
0.9026249342001877
],
[
5.6546356290705475,
5.526299684729757,
1.2156072113020258
],
[
5.871628281339898,
4.564748031947367,
0.22843696568222582
],
[
3.6764294506658244,
6.210107570624461,
5.51239430475432
],
[
2.7367070662954163,
5.2539332254119095,
5.127480516755901
],
[
2.536867144913164,
2.332645503413631,
0.9471856895473307
],
[
2.599794449956056,
3.3554723088792193,
1.8591901182426243
],
[
1.3583277711297066,
3.501735735358426,
2.553869342397121
],
[
8.245322976141882,
2.6299570768472287,
2.2351445908852865
],
[
6.937879119261165,
2.5193785162876416,
2.8453593837994204
],
[
7.681185103943651,
4.44371879385788,
4.249273151070778
],
[
7.4220933371285165,
6.834594647550362,
4.961905083183311
],
[
7.223204741620408,
7.788323596952902,
5.957119028697801
],
[
2.0662686346816623,
5.402201560649549,
3.914623830091384
],
[
2.331451712104943,
6.478226490913614,
3.0675939876950338
],
[
3.2708642237689003,
7.432900506437649,
3.4605102884887806
],
[
3.9359217088709135,
7.30315457257987,
4.682778887577004
],
[
1.0041753670880664,
1.540178119203077,
0.9059186978518731
],
[
1.0633478925749076,
4.4304418668431325,
3.535922708123009
],
[
6.059079905894817,
1.6980117084112272,
2.4710487845832905
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_60"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
11013741967120081282467033825596383139463087542562011563741432575843223428727133903544000902607212277130191211402948601908825818198975666741819915170257035
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_5018076967461544483674150
|
5018076967461544483674150671517785772009762867558033714960256940965938676216315384980601976584851967792495567352127123854918393156780418704385492801478433
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.191671
|
[
[
0.06654637,
-0.02587315,
-0.00679888
],
[
-0.04080024,
0.02119572,
0.02543396
],
[
-0.01539169,
0.00039741,
0.01620972
],
[
-0.0112721,
-0.01800895,
-0.02276701
],
[
0.00830773,
0.02933844,
-0.04031569
],
[
-0.01254832,
-0.00634083,
0.01535458
],
[
0.03864734,
-0.03625554,
-0.0191728
],
[
-0.0015567,
-0.0414436,
-0.00586471
],
[
-0.03247692,
0.01111487,
0.04686324
],
[
-0.00063753,
0.01868777,
0.00177097
],
[
-0.00227458,
0.04180003,
-0.01424945
],
[
0.01770237,
-0.05376398,
0.02494124
],
[
0.01744568,
-0.0104484,
-0.02480418
],
[
-0.03984161,
-0.02467891,
0.00908013
],
[
0.0542334,
0.05715962,
0.00923149
],
[
-0.01693965,
0.04200957,
-0.01493028
],
[
-0.01730895,
-0.00141194,
-0.00898321
],
[
0.01531998,
-0.03685004,
0.02354314
],
[
-0.01346741,
0.00318287,
-0.01744232
],
[
0.01343132,
0.02291943,
0.01758335
],
[
-0.06924855,
-0.00517662,
0.00726153
],
[
0.000436,
0.01513435,
0.01312769
],
[
-0.03108748,
-0.04659532,
0.03165462
],
[
-0.03919775,
-0.01823117,
-0.01484398
],
[
0.01290261,
0.03650261,
0.00287176
],
[
-0.04963197,
-0.03702185,
-0.01357011
],
[
0.03213516,
0.01199518,
-0.01900165
],
[
-0.0292115,
-0.01173835,
-0.01783447
],
[
0.00561263,
-0.04445347,
-0.02055532
],
[
0.04600025,
-0.04374183,
0.00852274
],
[
0.00877685,
0.04294788,
0.04075435
],
[
-0.00783841,
0.01340041,
-0.00470158
],
[
0.00946919,
0.0176629,
-0.07604554
],
[
0.07900754,
0.02164344,
-0.01985891
],
[
0.00475694,
0.05494146,
0.06753554
]
] |
[
[
0.0008385111182868161,
0.0004637394781288273,
-0.00009754765983413357
],
[
0.0004637394781288273,
0.0004902456756657724,
0.00096396537681896
],
[
-0.00009754765983413357,
0.00096396537681896,
0.0009782580395021577
]
] | false
| null | null | null | null | null | 0.087191
| 0.047835
| null |
CO_1384732512208841221220623
|
1384732512208841221220623194640895236869109067044739394918054436951318297857046090767089619451227520711940915757633050117947302748521965554178096381567629
|
1209388893737912956290528454363475292910089662703546904536921610745121890502730705274230096405534184503222224316587068683075574972180430802228885937984307
|
[
[
7.82903449,
0.07825935,
0.07103738
],
[
0.70247719,
7.67948526,
-0.04360193
],
[
1.24746854,
0.51229495,
6.37228196
]
] |
[
[
5.5756771848457225,
7.646001518205816,
1.6753956478411653
],
[
5.775506433661057,
3.5019432097893937,
4.418181558049636
],
[
5.46902812683664,
5.2222965904941825,
2.2458628197719452
],
[
5.857639635800504,
3.5088932064568077,
0.4913513871944149
],
[
2.9596123422814298,
5.585434587389515,
0.08382619010370039
],
[
2.51025397420549,
4.40485472440273,
5.763616200276381
],
[
3.327034617422107,
2.0077771793800614,
0.285599432586445
],
[
3.476648629533184,
3.9684490428633925,
2.031341984332317
],
[
7.589102304715998,
7.159724808270274,
3.934509989229246
],
[
6.57469533844732,
1.1742870975807798,
5.746113976963195
],
[
1.7876635255877498,
6.569970598083802,
2.1259316449706915
],
[
2.770046571807742,
0.6139296806170639,
2.8643321026046458
],
[
3.9650518918710036,
0.3743198740563499,
5.019735528730874
],
[
6.739703616099064,
3.4877541686776357,
3.9123707069412896
],
[
7.382444493714334,
5.4729156759833195,
5.283475382785391
],
[
5.709801555608102,
6.890684114545367,
0.9033665430486852
],
[
5.650633344057489,
5.53219108463614,
1.2168649794092676
],
[
5.86413068560161,
4.568088413709393,
0.2293287538952083
],
[
3.6756703536088233,
6.21278792088577,
5.510925271072942
],
[
2.7366862270122736,
5.25585128735212,
5.12591839976546
],
[
2.532737887209027,
2.3326242425208807,
0.9493044163974078
],
[
2.5962270460276415,
3.3541112018272035,
1.8627023095530364
],
[
1.3564592872946553,
3.5020612063839076,
2.5550064221881716
],
[
8.228925448522387,
2.6370713833434922,
2.236803332327848
],
[
6.921448024187678,
2.52624988159674,
2.8473055380703274
],
[
7.666901493228658,
4.4492883969537385,
4.250296552358809
],
[
7.412229388930005,
6.840707017662769,
4.962811220583664
],
[
7.217062756983487,
7.79518923812225,
5.9591593962710006
],
[
2.0650576104761864,
5.4029221155337686,
3.913703787676575
],
[
2.330270959993494,
6.478519227960707,
3.066709064171653
],
[
3.267299139859163,
7.434828950171046,
3.4598134681339237
],
[
3.9330092782484787,
7.3061763384861225,
4.680536153566417
],
[
0.9993859036885198,
1.5424402151753525,
0.9080826425748663
],
[
1.0617838230048007,
4.430419163280052,
3.5374275119478895
],
[
6.043100200124221,
1.7048349486622154,
2.4736491005623007
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_61"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
10403011488440750459040607992977622795002478991998571558114762815631216285592924852055176529373314516355501364337775410461178913233346015438593396296489615
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_5217383711009772408524215
|
5217383711009772408524215787525491772425957768960983298771261693306708589588118658759482566841002153888210430149556104385630323369738245552142495624197185
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.192554
|
[
[
0.0621906,
0.00920554,
0.02316763
],
[
-0.02313664,
0.02200044,
0.0121806
],
[
-0.01160132,
0.02145783,
-0.00347602
],
[
-0.00996865,
-0.02419075,
-0.01496089
],
[
0.02285986,
0.02577236,
-0.00192185
],
[
-0.01837302,
-0.01939116,
0.02270652
],
[
0.05840854,
-0.03744321,
-0.02420181
],
[
-0.0248748,
-0.05264276,
-0.00279772
],
[
-0.02876238,
0.0137489,
0.03906349
],
[
-0.00195708,
0.03883531,
-0.00309998
],
[
0.00328177,
0.04105025,
-0.00161404
],
[
0.00386319,
-0.07796606,
0.03457718
],
[
-0.00458139,
-0.03033547,
-0.04193303
],
[
-0.12679118,
-0.05921825,
0.03489415
],
[
0.06015453,
0.02673238,
0.05414186
],
[
-0.03607524,
0.0381275,
0.02150466
],
[
-0.0080024,
-0.1214356,
-0.02009493
],
[
0.00195031,
0.04770925,
0.02470841
],
[
-0.03345516,
0.00816294,
-0.07220762
],
[
0.02332053,
0.02871047,
0.03037596
],
[
-0.08859409,
-0.01163276,
0.00950007
],
[
0.10451652,
0.03552022,
-0.03646564
],
[
-0.08021413,
-0.00899552,
0.10310425
],
[
-0.07325058,
-0.07903727,
-0.05676448
],
[
0.05645455,
0.04966899,
0.00135348
],
[
-0.00997968,
-0.00186722,
-0.0241485
],
[
0.01946054,
0.04234506,
-0.00391965
],
[
-0.00345523,
-0.04433899,
-0.09254691
],
[
0.0091531,
-0.04949657,
-0.00519086
],
[
0.01221509,
-0.04185205,
-0.02911291
],
[
0.02833264,
0.07971679,
-0.00240469
],
[
0.02752754,
0.02464271,
0.06442412
],
[
-0.00419717,
0.01092478,
-0.07890281
],
[
0.1106352,
0.05262333,
-0.02247414
],
[
-0.01705434,
0.04288858,
0.06253611
]
] |
[
[
0.0002604411240201765,
0.00032943208204876584,
-0.00014015960355723598
],
[
0.00032943208204876584,
0.000017515359814692412,
0.0009336351002632232
],
[
-0.00014015960355723598,
0.0009336351002632232,
0.0003275693161331643
]
] | false
| null | null | null | null | null | 0.144223
| 0.070574
| null |
CO_1248286997342876276333916
|
12482869973428762763339169783862831943254768638279447945757696162615877319100178160162930667268910639220409855372104474305529318722124943300900879550838443
|
11956494784516773421735533241865387668248994313532945124624138124720449753928706051557002617634179375707113660044640097136880076546817089626291542813638108
|
[
[
7.81558076,
0.08247591,
0.06996481
],
[
0.70539092,
7.68010593,
-0.04196109
],
[
1.24470562,
0.5144245,
6.37237949
]
] |
[
[
5.578121701247144,
7.649139107946783,
1.6762361534576613
],
[
5.761754796117434,
3.509025836810802,
4.421977338343834
],
[
5.465411416855935,
5.226433237845323,
2.24744428865067
],
[
5.84723878178028,
3.512363386404643,
0.49098038109479303
],
[
2.9633859030029566,
5.585932795544763,
0.07976858568803269
],
[
2.5120520271469777,
4.407138392831993,
5.7623880005259425
],
[
3.320479281104932,
2.007121225159942,
0.2861340819158884
],
[
3.474871521565633,
3.9661052817416897,
2.0336332979039424
],
[
7.576892976313976,
7.165924034153753,
3.935349404049467
],
[
6.56823671381815,
1.179870383758817,
5.746781576392453
],
[
1.7868993573263205,
6.569453172533468,
2.124159867248499
],
[
2.7645176462064867,
0.6160924227706815,
2.862060420495197
],
[
3.9584117590335497,
0.378365723040616,
5.017357876007811
],
[
6.725589913965258,
3.4948244221257476,
3.913878647108309
],
[
7.369640513279398,
5.479560805708049,
5.283508366725768
],
[
5.709504549618466,
6.895309384532418,
0.9041178798940663
],
[
5.646571222601976,
5.538166776859526,
1.2181405641975838
],
[
5.856527775318913,
4.571475860816483,
0.23023300809666292
],
[
3.6748954853775353,
6.215506801135582,
5.509435014388028
],
[
2.736660510596189,
5.257797018133221,
5.124333806800929
],
[
2.5285512903711522,
2.3326025236024623,
0.9514526289755096
],
[
2.59260864222517,
3.3527312048644093,
1.8662631138638155
],
[
1.3545658411592594,
3.5023907370383967,
2.556159305737023
],
[
8.212305113076118,
2.6442840502308327,
2.238486286977331
],
[
6.904797596062255,
2.533214994517847,
2.849280339424674
],
[
7.652423223347973,
4.4549346236885246,
4.251334882682465
],
[
7.402228086358515,
6.846905056412559,
4.963730328650467
],
[
7.2108304454072885,
7.802152892747455,
5.96122839066247
],
[
2.0638292074222253,
5.403652232985572,
3.9127704788591737
],
[
2.3290733409787365,
6.478815384114091,
3.065811343042487
],
[
3.263686464310835,
7.43678304196662,
3.4591067860547002
],
[
3.930055434180596,
7.309239912748685,
4.678261809731573
],
[
0.9945365015930394,
1.5447324937754443,
0.9102779077589509
],
[
1.0601997931041434,
4.4303953818843,
3.538953310328544
],
[
6.02690879948462,
1.7117511458233157,
2.476287553494695
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_62"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
10393020028188257320286425070032320546617253374753497428792412521526345132158993015531975484400010374910922578052089136403746907651767725185203190326204085
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_9759169341294514795501019
|
9759169341294514795501019469346455287091753056346898593803713928093328565971349615483712947006756002296616166457166571712671702205469922483603532948895602
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.195279
|
[
[
0.05128766,
0.06590465,
0.07127486
],
[
-0.0527818,
0.01651213,
0.01847035
],
[
-0.0093382,
0.03126684,
-0.01669539
],
[
-0.00700741,
0.00168768,
-0.01627793
],
[
0.01624035,
0.02485658,
0.00248181
],
[
-0.01452107,
-0.00932749,
0.01897288
],
[
0.02185928,
-0.02234818,
0.01033632
],
[
0.02136965,
-0.01902252,
0.00986879
],
[
-0.01710673,
0.02117986,
-0.00038228
],
[
-0.00568242,
0.02725369,
-0.00743082
],
[
0.0052755,
0.03202638,
0.0065812
],
[
0.00393752,
-0.03957986,
0.00299473
],
[
0.00720077,
-0.02056553,
-0.03491732
],
[
-0.05919796,
-0.00788967,
0.04882171
],
[
0.0625084,
-0.00730161,
0.05129224
],
[
-0.03752487,
-0.07501321,
-0.00222963
],
[
-0.0090576,
-0.06338,
0.01355201
],
[
0.00098838,
0.02782871,
-0.01834903
],
[
0.01368039,
0.02620574,
-0.02916028
],
[
-0.01990318,
-0.02121665,
0.01492618
],
[
0.00270089,
-0.01590557,
-0.03978663
],
[
0.01451408,
-0.0074743,
-0.04675788
],
[
-0.00312485,
-0.02007822,
0.05041602
],
[
-0.03604744,
-0.06314871,
-0.05966111
],
[
0.01223152,
0.00469882,
-0.00196494
],
[
0.01944324,
0.03644057,
-0.0121641
],
[
0.009089,
-0.00923431,
-0.00450554
],
[
0.00361206,
0.0152794,
-0.04671189
],
[
0.06334366,
0.0081941,
0.01133538
],
[
0.01511207,
0.00105682,
-0.03273264
],
[
0.01179453,
-0.00401704,
0.01513215
],
[
0.00972158,
0.03277544,
0.04439126
],
[
-0.04465973,
-0.01490996,
-0.08167911
],
[
-0.00991284,
0.02486753,
0.01448042
],
[
-0.04004443,
0.02237788,
0.04607819
]
] |
[
[
-0.00021724405129954074,
0.0001638339909547131,
-0.00020286858875627904
],
[
0.0001638339909547131,
-0.0005129641447330749,
0.0002844388902469747
],
[
-0.00020286858875627904,
0.0002844388902469747,
-0.000562855410753476
]
] | false
| null | null | null | null | null | 0.10979
| 0.047232
| null |
CO_7432352833162705283177585
|
7432352833162705283177585999097791840644804064163461968265825859582148260449828277277218995903337952021242689495841459757249524672612472019566924004451423
|
4465590912413672475474084751534289448965899164621914483195078526501525522906075170383649962358144749302410015350099594703545569184443999557092285520534610
|
[
[
7.79990116,
0.08677592,
0.06893382
],
[
0.70819499,
7.6807572,
-0.04141216
],
[
1.24164092,
0.51565769,
6.37204415
]
] |
[
[
5.581284878521107,
7.652214320133258,
1.6763007163254409
],
[
5.745335401307763,
3.5163321189273398,
4.425789961383428
],
[
5.460578711152741,
5.230768829984484,
2.24828383844438
],
[
5.8347505075994155,
3.5154378383310294,
0.4898132962716821
],
[
2.967593650031142,
5.586730542725403,
0.0742013656022604
],
[
2.5135485225415475,
4.4082327262926455,
5.760319290503404
],
[
3.3137451408353025,
2.0054610175139307,
0.28604892924612196
],
[
3.472065608926745,
3.9619388278200995,
2.035473960679852
],
[
7.5618083279577215,
7.172041604405694,
3.9356884635413607
],
[
6.560630316777894,
1.1854835219804243,
5.74710871505001
],
[
1.7856491797233383,
6.569064817266258,
2.12087800857427
],
[
2.758199364678027,
0.6165401585648227,
2.8598542204697575
],
[
3.950702584275164,
0.38132862628853753,
5.013657464157585
],
[
6.706922769993921,
3.5007473135414218,
3.915530560368659
],
[
7.355555505040555,
5.486192773887485,
5.283393455896878
],
[
5.707881602502951,
6.900706034911689,
0.9042359280490353
],
[
5.641237742234386,
5.542312270239443,
1.2183587119946446
],
[
5.847357132398321,
4.575735854511902,
0.231033521225693
],
[
3.673030581386372,
6.217535588884964,
5.505166269121184
],
[
2.7367150898028676,
5.259427036408695,
5.12188676301609
],
[
2.5220265812360276,
2.3320424672607287,
0.9536691477315989
],
[
2.5900011104698333,
3.351266825922355,
1.8690679149007696
],
[
1.3508198324808596,
3.502067823245205,
2.5585142653273913
],
[
8.191642613636787,
2.6502299092983512,
2.23905400646211
],
[
6.886409811162235,
2.5410678653274927,
2.851126987558429
],
[
7.635251088982509,
4.460099082717377,
4.2512717915245215
],
[
7.390541002943201,
6.853346478014636,
4.963409198730677
],
[
7.203017715958732,
7.807814610233226,
5.960461838031845
],
[
2.062258828905911,
5.402803582106294,
3.910485946328556
],
[
2.3274883338812082,
6.477731450703139,
3.063026875480348
],
[
3.259537474602136,
7.439549514215231,
3.4568333718285533
],
[
3.926653151408016,
7.312071089120193,
4.675313625111557
],
[
0.9888251447028429,
1.5473069777448234,
0.9111278929015482
],
[
1.060062431727639,
4.430574117364864,
3.539343983511735
],
[
6.0078639572274595,
1.7195542425415324,
2.480086403212251
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_63"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
802706097158351879094504289359535324016190097348972598976910157224431589758622116747990515373055886282241188974288803455892679253604919770125486441494936
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_9871253178957799653021598
|
9871253178957799653021598915698561615224085538265945761805852952263672278593176058233082515703663637448080126389814711108998391087693149198468262985601303
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.195841
|
[
[
0.04400172,
0.10597952,
0.10541714
],
[
-0.0735191,
0.01266572,
0.022924
],
[
-0.00769284,
0.0381897,
-0.02616406
],
[
-0.00485398,
0.02026851,
-0.01715881
],
[
0.01149178,
0.02422714,
0.00550634
],
[
-0.01175341,
-0.00220541,
0.0163318
],
[
-0.00365762,
-0.01175115,
0.03461527
],
[
0.05444251,
0.00480025,
0.01883982
],
[
-0.00902103,
0.02650049,
-0.0283069
],
[
-0.00833065,
0.01885269,
-0.01055016
],
[
0.00678779,
0.02561924,
0.01248339
],
[
0.00407577,
-0.01232521,
-0.01948164
],
[
0.01547532,
-0.01367413,
-0.02995891
],
[
-0.01143068,
0.02879896,
0.05910597
],
[
0.0641542,
-0.03138898,
0.04932622
],
[
-0.03894238,
-0.15529582,
-0.01963963
],
[
-0.00963004,
-0.02231303,
0.03726187
],
[
0.00018313,
0.01382702,
-0.04885697
],
[
0.0470358,
0.03916602,
0.00138062
],
[
-0.05054535,
-0.05654953,
0.00395726
],
[
0.06728579,
-0.01853811,
-0.07438543
],
[
-0.04931764,
-0.03815128,
-0.05432173
],
[
0.05132797,
-0.02822057,
0.01306886
],
[
-0.00940467,
-0.05184313,
-0.0618005
],
[
-0.01919529,
-0.0273227,
-0.00444423
],
[
0.03975342,
0.06368069,
-0.00326823
],
[
0.00169454,
-0.04588754,
-0.00483706
],
[
0.00871485,
0.05756266,
-0.01395943
],
[
0.10215654,
0.04954777,
0.02309021
],
[
0.0172373,
0.03157844,
-0.03518525
],
[
-0.00013197,
-0.06371226,
0.02763439
],
[
-0.0029987,
0.03852896,
0.03026524
],
[
-0.07361308,
-0.03324085,
-0.08363699
],
[
-0.09502572,
0.00511969,
0.04047635
],
[
-0.05675429,
0.00750623,
0.03427117
]
] |
[
[
-0.000569150010155984,
0.000045647389339311474,
-0.0002491140395000326
],
[
0.000045647389339311474,
-0.0008828741922932946,
-0.00017534422631864684
],
[
-0.0002491140395000326,
-0.00017534422631864684,
-0.0011909545022865434
]
] | false
| null | null | null | null | null | 0.161304
| 0.064606
| null |
CO_6767539718543064108594983
|
676753971854306410859498329864086950051492125482521759865746862537312030902230480806919463539547082980354317078378797786703561265080896354653597930594357
|
4824776682875950448317597618231746439514823121849705422577702168068310138158101407559061930807653692822217652680530659976965400652907835412236593290857629
|
[
[
7.78880355,
0.08981936,
0.06820411
],
[
0.71017964,
7.68121816,
-0.04102365
],
[
1.23947181,
0.51653052,
6.3718068
]
] |
[
[
5.583513067013298,
7.654393787999865,
1.6763457805504494
],
[
5.733721124143854,
3.5215018138425824,
4.428488850089733
],
[
5.45715487450284,
5.233838497523003,
2.2488777932708777
],
[
5.825914214949586,
3.5176130133877055,
0.4889874065618289
],
[
2.970564695451942,
5.5872969168076745,
0.07026062824155449
],
[
2.5146026166372524,
4.409008565962556,
5.758854758461461
],
[
3.3089790600138382,
2.0042856525409065,
0.28598851089521615
],
[
3.470075420495044,
3.958990524157803,
2.036776237001883
],
[
7.551135398055505,
7.176370666611885,
3.9359286928539716
],
[
6.555241288891386,
1.1894580356084756,
5.74733996636002
],
[
1.784765045197656,
6.568789538071619,
2.1185552441593645
],
[
2.75372789221755,
0.6168567161145208,
2.858292768383922
],
[
3.9452458532968335,
0.3834257849354952,
5.011038365680044
],
[
6.693717595354458,
3.504937783946501,
3.9167001750853743
],
[
7.345588528523716,
5.490886315529968,
5.283312219132567
],
[
5.706727185132392,
6.904527374840131,
0.9043190919370485
],
[
5.637459819376976,
5.545247206719464,
1.2185128756274208
],
[
5.840866404213839,
4.5787510732040015,
0.23160010148512616
],
[
3.6717078968187113,
6.218972185862376,
5.502144868860085
],
[
2.736750305394706,
5.260581489221499,
5.1201546035849
],
[
2.517410465949798,
2.3316454029544946,
0.9552379712760013
],
[
2.5881535217532012,
3.350230729420087,
1.8710528012960363
],
[
1.348170565857546,
3.501838567713644,
2.5601811130091567
],
[
8.17702384607819,
2.654436902059937,
2.2394561843059297
],
[
6.873401876538302,
2.546624600622868,
2.852434451010667
],
[
7.623100895070507,
4.463753428650657,
4.251227305085544
],
[
7.382269517717462,
6.857905629655737,
4.96318193627736
],
[
7.197485172787864,
7.8118227912041,
5.959919083920179
],
[
2.06114669274806,
5.402202867663549,
3.90886888301409
],
[
2.326366038399101,
6.476964155852605,
3.0610559970633213
],
[
3.2566025135762793,
7.441507137166684,
3.4552244306501088
],
[
3.9242442283584014,
7.3140751707293035,
4.673226944365649
],
[
0.9847877579034451,
1.5491279641627957,
0.9117298795269502
],
[
1.0599648862866042,
4.430700614639783,
3.5396204805124545
],
[
5.994393017328939,
1.7250751745944346,
2.4827757279866813
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_64"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
11877430001321808747058699172221576028073174472818857972685019799774542717027780286325876005980745071112530104627727910242829728475020682855876371762959237
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_6390739080170798461876452
|
6390739080170798461876452131649104073173535136460263552796111888477160143891755170743391256402331128750277192768409938529102679574048558093571302301899451
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.19879
|
[
[
0.04657361,
0.03368759,
0.03617926
],
[
-0.07540476,
0.00951816,
0.01962798
],
[
-0.01088619,
0.02962499,
-0.00541906
],
[
-0.00029422,
0.05271744,
-0.02336698
],
[
0.0049051,
0.02412761,
0.00814466
],
[
-0.01597536,
-0.00732832,
0.01895638
],
[
0.01019322,
-0.01473574,
0.02634982
],
[
0.03850567,
-0.00620191,
0.01659041
],
[
-0.00056832,
0.01422271,
-0.04202848
],
[
-0.01195419,
0.01957128,
-0.013052
],
[
0.00540475,
0.01677669,
0.01217218
],
[
-0.00232497,
-0.00683909,
-0.02401131
],
[
0.03672983,
0.01261655,
-0.01868025
],
[
0.07211734,
0.06452502,
0.0362503
],
[
0.05892986,
-0.02575727,
-0.0003196
],
[
-0.03661435,
-0.0189445,
0.04052929
],
[
-0.00456954,
-0.01239744,
-0.00374093
],
[
-0.00688241,
-0.03409691,
-0.01511796
],
[
0.03083947,
-0.00857893,
0.03676126
],
[
0.00864867,
-0.0003992,
0.00922507
],
[
0.04248871,
-0.01371831,
-0.06518627
],
[
-0.03797466,
-0.03419871,
-0.0526913
],
[
0.02322638,
-0.06269524,
-0.03542146
],
[
0.05058689,
0.00760056,
-0.02645637
],
[
-0.07090853,
-0.03781339,
0.02534149
],
[
-0.01771439,
0.03946996,
0.03184305
],
[
-0.00509722,
-0.01437891,
0.0094818
],
[
0.00717085,
-0.01156833,
0.03646846
],
[
0.05057465,
0.0393492,
0.00054071
],
[
0.02813124,
0.04480689,
0.00471033
],
[
0.00560243,
-0.06635603,
0.00011098
],
[
-0.03652087,
0.00541801,
0.00072782
],
[
-0.06330928,
-0.02811821,
-0.07397854
],
[
-0.05459247,
-0.00390809,
0.00996097
],
[
-0.06903693,
-0.0059981,
0.01949827
]
] |
[
[
-0.0005002464270136478,
0.0003146301933605147,
-0.00023638410714724617
],
[
0.0003146301933605147,
-0.0004224598407022268,
-0.00007040979660761257
],
[
-0.00023638410714724617,
-0.00007040979660761257,
-0.0012682543507502916
]
] | false
| null | null | null | null | null | 0.103337
| 0.051178
| null |
CO_9005382622976934566358990
|
9005382622976934566358990915667119636225983624057996798565200839427466138489362333447887702197783458563581702211185135769556349025742748111891287992063517
|
11206026773176617620911477386670754598458088359179750716416226695324538014018940842989664633895254722822053896800438139744590731926886025669560429810984143
|
[
[
7.77295141,
0.09437179,
0.06753432
],
[
0.71319471,
7.68335926,
-0.04011939
],
[
1.23667242,
0.51817714,
6.37315052
]
] |
[
[
5.588461029895123,
7.661235189084983,
1.6794933671110066
],
[
5.715587567970752,
3.5303652357564035,
4.434606174484951
],
[
5.452560180583027,
5.240263014183187,
2.250326314086344
],
[
5.813137171494498,
3.5219282250869237,
0.48796398460719204
],
[
2.9756112780044974,
5.589659426502863,
0.064764267584333
],
[
2.5165458470590125,
4.411164145330599,
5.7587112179541435
],
[
3.3020854174877727,
2.00261774844105,
0.2869009273833182
],
[
3.468620264462205,
3.9553883276673223,
2.0399754151683283
],
[
7.535853870780967,
7.184880110507021,
3.9374116759265307
],
[
6.548021013692303,
1.1962329872554252,
5.749340574484043
],
[
1.783823765383297,
6.570171066711134,
2.1161486584075346
],
[
2.7475168743739733,
0.6172854972873287,
2.85643409000889
],
[
3.938031497528227,
0.3865568862917875,
5.007969002207037
],
[
6.67447941266832,
3.512596190370057,
3.9211240972277692
],
[
7.332874327115891,
5.4985498066015674,
5.286098554862283
],
[
5.704902192138906,
6.908560079419781,
0.9048528454055914
],
[
5.632253728921391,
5.550297384905624,
1.2202973759040419
],
[
5.83172238479443,
4.584409046098975,
0.2320455504098959
],
[
3.6713109439440905,
6.223261657916033,
5.499406140469837
],
[
2.7363732576082795,
5.26237890271323,
5.11924287870951
],
[
2.5120678306384554,
2.331123343369973,
0.9566267687553468
],
[
2.584771377201402,
3.3485790805379723,
1.8737417780131196
],
[
1.3454253908329545,
3.5016762413818654,
2.563824024337385
],
[
8.155785556135607,
2.6602972817524817,
2.239962111663181
],
[
6.854287212037152,
2.5550357358843456,
2.85552420675006
],
[
7.606588776259659,
4.471466202462945,
4.2527519761612576
],
[
7.370876006446815,
6.865326234319049,
4.964654589811538
],
[
7.190403109404207,
7.820657885881164,
5.961011819390536
],
[
2.061869523626617,
5.403404498101112,
3.9081689915576643
],
[
2.325386533105982,
6.477726830695157,
3.0585134566294743
],
[
3.2526620689208965,
7.4447259523705105,
3.4546513356595305
],
[
3.921196152750217,
7.319386084495871,
4.672319961046201
],
[
0.9773801908990363,
1.551554188298719,
0.9113461376041216
],
[
1.0582303412716172,
4.431948341262552,
3.5419563025261764
],
[
5.973720196718788,
1.7339558572256617,
2.4885541844756847
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_65"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
3157040501987781375161867197428203652748092068419519094220113132822520605506723546929378729942458910119923825462710884314885873360536213241090808532663917
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_1124698169683707897549805
|
11246981696837078975498051073517616764505820948527803496534952342562393384262816024812238880769210164208198489444004209350131558596376422577691261595209624
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.199855
|
[
[
0.04810688,
-0.04268223,
-0.03700381
],
[
-0.07723516,
0.006205,
0.01601611
],
[
-0.01424477,
0.02056085,
0.01673187
],
[
0.00468973,
0.08745086,
-0.02986546
],
[
-0.00215164,
0.02408428,
0.01071534
],
[
-0.02034613,
-0.01264576,
0.02167868
],
[
0.02481753,
-0.01787472,
0.0176392
],
[
0.02163594,
-0.01783628,
0.01420948
],
[
0.00812318,
0.00121187,
-0.05612312
],
[
-0.01575527,
0.01991759,
-0.01571376
],
[
0.00390993,
0.00746143,
0.01171015
],
[
-0.0091122,
-0.00100473,
-0.02883819
],
[
0.05938432,
0.04071023,
-0.00670905
],
[
0.1600512,
0.10205702,
0.01186253
],
[
0.05345008,
-0.01968466,
-0.0532622
],
[
-0.03246714,
0.12488979,
0.10378835
],
[
0.00085132,
-0.00180723,
-0.04741065
],
[
-0.01467652,
-0.08490347,
0.02105213
],
[
0.01410154,
-0.05903497,
0.07445515
],
[
0.07121652,
0.05901913,
0.01476448
],
[
0.0165466,
-0.00830451,
-0.05541485
],
[
-0.02597472,
-0.03014759,
-0.05106173
],
[
-0.00617173,
-0.09888209,
-0.08696383
],
[
0.11381708,
0.0699144,
0.01088337
],
[
-0.12544294,
-0.04899313,
0.05699084
],
[
-0.07870762,
0.01433267,
0.06955587
],
[
-0.01208807,
0.01966517,
0.02475672
],
[
0.00563302,
-0.08490057,
0.0894045
],
[
-0.00388743,
0.02862126,
-0.02340691
],
[
0.04006058,
0.05924215,
0.04726951
],
[
0.0112783,
-0.06954172,
-0.0292903
],
[
-0.07230846,
-0.03004216,
-0.03036924
],
[
-0.05250458,
-0.02265521,
-0.06353134
],
[
-0.01173524,
-0.01352362,
-0.02250103
],
[
-0.08286412,
-0.02087907,
0.00398115
]
] |
[
[
-0.00043113866538327665,
0.0006031756408463004,
-0.0002199965505825461
],
[
0.0006031756408463004,
0.0000818064552299826,
0.00004306713074214396
],
[
-0.0002199965505825461,
0.00004306713074214396,
-0.0013382252694022086
]
] | false
| null | null | null | null | null | 0.190191
| 0.075604
| null |
CO_1171686540586428296725571
|
11716865405864282967255718489443925127164313220899326128034869485006138692101721349572185332041428144488990333313812149766540852525718402303325371256432611
|
11513818603066676958188272368502643080852570751613872711932019662525534536427090715193736501952078858527323287262893628912034180688974668913656567740131035
|
[
[
7.75614792,
0.09919742,
0.06682433
],
[
0.71639072,
7.68562885,
-0.03916086
],
[
1.23370503,
0.51992259,
6.3745749
]
] |
[
[
5.593678975152225,
7.668495809525649,
1.6828295260026673
],
[
5.696386584061168,
3.5397571166001414,
4.441093319659353
],
[
5.447682346576098,
5.247076061231843,
2.2518618979365637
],
[
5.799600219288368,
3.5265003882957124,
0.4868792185347115
],
[
2.9809427391602634,
5.592167811403633,
0.0589356155649439
],
[
2.5185935908257653,
4.413451991705951,
5.758557915212314
],
[
3.2947782732929087,
2.000848008166262,
0.2878678007838589
],
[
3.467065038279868,
3.951570935893374,
2.0433659340220798
],
[
7.519665068181755,
7.193898392046992,
3.938984395737835
],
[
6.540354817907764,
1.2034191158307035,
5.751461159358706
],
[
1.782827606474066,
6.571634057041453,
2.1135967376158975
],
[
2.7409337611723714,
0.6177386748237144,
2.854463159786583
],
[
3.9303822185965203,
0.3898761331830939,
5.0047144233701415
],
[
6.654104786635034,
3.5207105989798895,
3.9258155241011155
],
[
7.319398904126621,
5.506673527578535,
5.2890527911994845
],
[
5.702953540189312,
6.912838441481705,
0.9054179477989135
],
[
5.626727887370328,
5.555653025325988,
1.2221890206103483
],
[
5.822029935977271,
4.5904069385434205,
0.2325180489881025
],
[
3.6708814716900267,
6.227810526154165,
5.496501594475269
],
[
2.7359666654273456,
5.264285043018716,
5.118275315723399
],
[
2.5064060280633598,
2.3305684106348052,
0.9580989884654268
],
[
2.581183159449435,
3.3468276556462686,
1.8765921335053948
],
[
1.3425179527642195,
3.501502771933756,
2.567686164171228
],
[
8.1332864097637,
2.666505565919891,
2.240499079928139
],
[
6.834041881230346,
2.563948756788179,
2.85880112563581
],
[
7.589094082361898,
4.479640313042577,
4.254368817044513
],
[
7.3587990150431155,
6.873192508929009,
4.966215849700111
],
[
7.1828891431406126,
7.830026087317322,
5.962169918163316
],
[
2.0626298240988454,
5.4046790072189825,
3.9074260829648413
],
[
2.3243464396748412,
6.478534251799834,
3.0558170568356595
],
[
3.24848784675226,
7.448136545794058,
3.454043479112236
],
[
3.917963375897104,
7.325016348015408,
4.671357986674475
],
[
0.969543271542313,
1.554122165034892,
0.9109399621869271
],
[
1.0563952666144876,
4.433269757011912,
3.544432712614762
],
[
5.951830539902704,
1.7433653590485958,
2.4946824276591872
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_66"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
10253060051922160389443790396419045863334227878742745861447377421992453681203630062492212057436190131909366100629734772213788059015373646761925307535107095
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_3100411707655465015367725
|
3100411707655465015367725427234565328404132305200197761969001945393438328610580322291261407782250324876636722109036874895484639911607017724266920188831793
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.202445
|
[
[
0.03758447,
-0.04519734,
-0.03625871
],
[
-0.00168253,
0.00799215,
-0.02157425
],
[
-0.01273755,
0.01546489,
0.00876033
],
[
0.00615079,
0.04783738,
-0.01699908
],
[
0.0023608,
0.02067443,
0.03063635
],
[
-0.0168016,
0.00686579,
0.00333759
],
[
0.04403937,
-0.02304868,
0.00199715
],
[
-0.01140859,
-0.03872862,
0.00866238
],
[
0.00837937,
-0.01188174,
-0.02836667
],
[
-0.02094642,
-0.02545887,
-0.00578843
],
[
0.01557486,
0.00109595,
0.03093732
],
[
-0.01528941,
-0.01323746,
-0.01930625
],
[
0.03666266,
0.02623951,
-0.01458959
],
[
0.02272022,
0.03021283,
0.01504759
],
[
0.01784236,
0.00105445,
-0.01871451
],
[
-0.01015411,
0.1044291,
0.07142627
],
[
-0.00189338,
0.02002752,
-0.04281662
],
[
-0.00756661,
-0.00989923,
-0.00530876
],
[
0.01067045,
-0.03401779,
0.05583266
],
[
0.05804754,
0.03445494,
0.00738413
],
[
-0.02376575,
-0.00877574,
-0.04209224
],
[
0.02489027,
-0.01802062,
-0.05587184
],
[
-0.00199706,
-0.02369748,
-0.0492092
],
[
0.00961185,
0.01754563,
0.02552773
],
[
-0.05076109,
-0.0167705,
0.04841655
],
[
0.00774633,
0.02907203,
0.04747373
],
[
-0.00670492,
0.01782383,
0.0096869
],
[
0.0039534,
-0.0483902,
0.10951235
],
[
-0.0338656,
0.00554901,
-0.01318117
],
[
-0.01153156,
0.01424897,
0.03281332
],
[
0.05227495,
-0.00461067,
-0.04463273
],
[
-0.0391483,
-0.03373316,
-0.00762366
],
[
-0.02788523,
-0.00039936,
-0.04144174
],
[
0.0270312,
-0.02352598,
-0.04910593
],
[
-0.09140116,
-0.02119496,
0.00542903
]
] |
[
[
-0.00025131085722556064,
0.000544398662841854,
-0.0004933430682600558
],
[
0.000544398662841854,
0.0004098153109188098,
-0.00011771262765389118
],
[
-0.0004933430682600558,
-0.00011771262765389118,
-0.0007638616954658287
]
] | false
| null | null | null | null | null | 0.126926
| 0.049862
| null |
CO_1307189968791958173365233
|
13071899687919581733652332379786842139699664203274209865805031942935110677413125442126748452244463761276542887064241386400093205191291201895517172526909064
|
11360870529168244326989765979425651372074848111603111818633263480933162407283317853470520901805727050619712291736124040567716713228122572526630619309877888
|
[
[
7.7429518,
0.10247837,
0.06649343
],
[
0.71839631,
7.68733988,
-0.03840934
],
[
1.23151734,
0.52119958,
6.3769395
]
] |
[
[
5.598304466049737,
7.6733231351699365,
1.685518097788497
],
[
5.679978658417448,
3.5469520080464294,
4.447557633826419
],
[
5.443509183327314,
5.252368066586045,
2.253874385410461
],
[
5.788725420799456,
3.5308050348656597,
0.4858621260016418
],
[
2.984983539458599,
5.594210321764172,
0.054382117056519
],
[
2.519971968811171,
4.414867486209003,
5.759811850587259
],
[
3.289190383976173,
1.9988765822578618,
0.28902107534922516
],
[
3.466022366648614,
3.947885492432918,
2.046768710050237
],
[
7.506582455528847,
7.200537336710678,
3.940467681659943
],
[
6.534405843296343,
1.2089376925645583,
5.754239411242861
],
[
1.7816944170815656,
6.5726893858633035,
2.112064298827359
],
[
2.7356670868197623,
0.6178403301636773,
2.8530928294387183
],
[
3.9252722774763362,
0.3927336353311699,
5.003007544833844
],
[
6.639780119811806,
3.5279976987965673,
3.9306965322853338
],
[
7.309266706136876,
5.512346709426776,
5.291950670612662
],
[
5.7007721337376625,
6.917349603602389,
0.9074895462484672
],
[
5.622171103210484,
5.559460643371337,
1.2234965610889115
],
[
5.813946579754704,
4.5936872837988165,
0.233362897753694
],
[
3.670591058818345,
6.230369799188065,
5.496153330796242
],
[
2.7364241147321073,
5.266270544360625,
5.118661676687594
],
[
2.5019970733256303,
2.329768238857015,
0.9588384439628713
],
[
2.577873889430134,
3.3447531088323337,
1.8786755942052213
],
[
1.3399420395880093,
3.499946039562668,
2.570229796622631
],
[
8.116762391867088,
2.6717249626698063,
2.2417181789479113
],
[
6.816281354787312,
2.5699791740162765,
2.8629135967143147
],
[
7.574093611255297,
4.485776805416889,
4.257552230025293
],
[
7.3488579386154,
6.879136808318614,
4.96889659743414
],
[
7.176827136753224,
7.8358751779086795,
5.965509781544101
],
[
2.062998927233635,
5.405827007639311,
3.9072703867934258
],
[
2.3237043518549325,
6.479659142604521,
3.054805639363418
],
[
3.244920159360399,
7.4496674404792715,
3.453864716738745
],
[
3.914199481598743,
7.328795416373178,
4.671120839300962
],
[
0.9624584140261941,
1.5558252072918917,
0.9099932582912011
],
[
1.0545570713139498,
4.434019757409217,
3.546824729960755
],
[
5.933268971635215,
1.7502407944283584,
2.5003637413094757
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_67"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
5652252520510572373984172224243427355082028515371673904788736611229756397002105145458849774428400113034585156610015797537188755651216859695562106996259381
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_4121233498636449326894670
|
4121233498636449326894670815551051316459425041544223835797154078244261910508316804105898960934561326136927456121332195986561377464900216291573240706093037
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.203293
|
[
[
0.0271378,
-0.04849757,
-0.03643229
],
[
0.07137166,
0.00973486,
-0.05798267
],
[
-0.01134528,
0.0103832,
0.00079254
],
[
0.00739755,
0.00870749,
-0.00432974
],
[
0.00677275,
0.01734723,
0.05028645
],
[
-0.01341378,
0.02602,
-0.0146441
],
[
0.0630219,
-0.02821523,
-0.01342007
],
[
-0.04394241,
-0.05911687,
0.00309641
],
[
0.00876981,
-0.02482815,
-0.00081523
],
[
-0.02629487,
-0.07000375,
0.00383752
],
[
0.02691445,
-0.00513853,
0.04970154
],
[
-0.02137738,
-0.02519309,
-0.00997879
],
[
0.01429197,
0.01198309,
-0.02230249
],
[
-0.11182305,
-0.04125005,
0.01733404
],
[
-0.01707294,
0.02150743,
0.01527947
],
[
0.01160571,
0.08494952,
0.04022332
],
[
-0.00446262,
0.04126659,
-0.0382862
],
[
-0.00029482,
0.06438703,
-0.03072452
],
[
0.0072007,
-0.00910176,
0.03729865
],
[
0.04513534,
0.01022728,
0.00013194
],
[
-0.06346009,
-0.00881146,
-0.02868105
],
[
0.07491153,
-0.00659004,
-0.06089632
],
[
0.00251515,
0.05025833,
-0.0122251
],
[
-0.0927204,
-0.03416664,
0.03953266
],
[
0.02170582,
0.01463852,
0.04005364
],
[
0.09305806,
0.04382125,
0.02580383
],
[
-0.0015533,
0.01632636,
-0.00499644
],
[
0.0025735,
-0.0127089,
0.1291331
],
[
-0.06347162,
-0.01718486,
-0.00319077
],
[
-0.06248454,
-0.03049857,
0.01861892
],
[
0.09282615,
0.05957352,
-0.05940569
],
[
-0.0067174,
-0.03770202,
0.01469683
],
[
-0.00376588,
0.02158366,
-0.01941876
],
[
0.06547136,
-0.03320679,
-0.07535611
],
[
-0.09848085,
-0.02050108,
0.00726544
]
] |
[
[
-0.00007502474348925415,
0.00048341591054628383,
-0.0007636042332143859
],
[
0.00048341591054628383,
0.0007288890780448968,
-0.00026679018058980785
],
[
-0.0007636042332143859,
-0.00026679018058980785,
-0.0002032338356288166
]
] | false
| null | null | null | null | null | 0.129782
| 0.064677
| null |
CO_8564676568904394911978457
|
8564676568904394911978457863930382988318871252497075733887294799165299786715678988669660358774682199820523670736955026054301603435313836658246962567295324
|
10454561505286039089888300488742023075101976558602756519615906014960470558997277843081293970196947537621408062312537170596790228766072512914988967582676068
|
[
[
7.72992453,
0.10571734,
0.06616677
],
[
0.72037623,
7.68902902,
-0.03766743
],
[
1.22935764,
0.52246022,
6.37927386
]
] |
[
[
5.602852694185407,
7.678093542710456,
1.6881724245803416
],
[
5.663795202076972,
3.5540526313165826,
4.453941699390886
],
[
5.439385069790677,
5.257594072666203,
2.255861468878408
],
[
5.777994341095612,
3.5350536419253995,
0.48485780106659937
],
[
2.9889615108085716,
5.596228922566399,
0.04988470977895469
],
[
2.5213255352703445,
4.416266316144027,
5.761048996858005
],
[
3.283673749403265,
1.9969294531112325,
0.29015953784185194
],
[
3.464984885381592,
3.944247679832733,
2.050128065466591
],
[
7.493673090281387,
7.207090299938087,
3.941932209326343
],
[
6.528525403087083,
1.2143881700231303,
5.7569823840343535
],
[
1.7805766356443595,
6.573730376955138,
2.1105503832310304
],
[
2.730468467398819,
0.6179398099490189,
2.851739046989792
],
[
3.9202253024496896,
0.39555499578033365,
5.001321259676007
],
[
6.625647210443246,
3.535190708733996,
3.9355168207158604
],
[
7.299264080291426,
5.517947557916039,
5.294811894373786
],
[
5.6986110918643345,
6.921805316983364,
0.9095349886674098
],
[
5.617668088582589,
5.563220898459263,
1.2247875078992676
],
[
5.805966660525103,
4.596925722086467,
0.23419719874317477
],
[
3.670298037809881,
6.232897473860971,
5.495808258957806
],
[
2.7368703122962637,
5.268231620736191,
5.119042228628247
],
[
2.497645191948468,
2.3289775514028124,
0.9595683049210106
],
[
2.5746056207458565,
3.3427045140694585,
1.8807325127639516
],
[
1.3374005466175134,
3.4984081143022707,
2.5727411634920165
],
[
8.100456344648853,
2.6768762463364175,
2.2429220797346896
],
[
6.798760583589173,
2.5759302934126813,
2.8669752126528043
],
[
7.559291857809674,
4.4918337112438,
4.260695729123196
],
[
7.33904455847391,
6.885005220988572,
4.971543384139207
],
[
7.170837661542212,
7.841650931242999,
5.968807043060529
],
[
2.0633599075384637,
5.406960571381805,
3.907115723966782
],
[
2.323068675768047,
6.480769361613609,
3.0538059749669766
],
[
3.24139918009567,
7.451177789681409,
3.45368746647551
],
[
3.910483790256547,
7.332525961499755,
4.670885886935156
],
[
0.9554747374937358,
1.557503981313058,
0.9090586169135711
],
[
1.0527448657025589,
4.434759307507496,
3.549186352764902
],
[
5.914961309238789,
1.7570256877917965,
2.5059749557585294
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_68"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
12107172764950900994367210625824217510918487219683489448718308707708843602450277349912049408872238418840965141536322527514805622253847296103364344546055013
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_1329500731909865076348939
|
13295007319098650763489399042952678116258069576328909795853547774167922805487890737828839840726112119828577036420123731453487759941963520823087351265586139
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.205483
|
[
[
0.01272766,
0.00134551,
0.01480517
],
[
0.04782167,
0.0110378,
-0.04383492
],
[
-0.00704126,
0.00886868,
-0.02648376
],
[
0.00870185,
-0.0010526,
0.00289698
],
[
0.00437997,
0.01409723,
0.05800419
],
[
-0.00989055,
0.03179333,
-0.02299894
],
[
0.04307741,
-0.02416315,
-0.00446367
],
[
-0.01859248,
-0.04735583,
0.00113346
],
[
0.00876837,
-0.02397872,
0.01975594
],
[
-0.02806518,
-0.08397779,
0.01407713
],
[
0.01840733,
-0.00983621,
0.04108066
],
[
-0.00708548,
0.01316338,
-0.03457367
],
[
-0.01365863,
-0.01207406,
-0.02863571
],
[
-0.02901075,
-0.01053954,
0.00107424
],
[
-0.01861135,
0.05204608,
-0.00218932
],
[
0.02720231,
-0.01797117,
0.00329163
],
[
-0.01269663,
0.05607449,
0.00579695
],
[
-0.00293062,
0.08044595,
-0.0115014
],
[
0.00351738,
0.00853807,
0.0217529
],
[
-0.0032462,
-0.02571768,
-0.02768105
],
[
-0.03329521,
-0.01179576,
-0.04437412
],
[
0.00896795,
-0.01884341,
-0.04114344
],
[
0.01607729,
0.03457798,
-0.04421091
],
[
-0.08551365,
-0.03501269,
0.03902137
],
[
-0.02921214,
-0.0244948,
0.01668978
],
[
0.06073284,
-0.04155973,
-0.02573501
],
[
-0.00478616,
0.02741609,
0.0329514
],
[
0.01370337,
0.01889778,
0.03913414
],
[
-0.02790957,
-0.01747095,
0.02814733
],
[
-0.03202355,
-0.00398981,
0.03022737
],
[
0.05641153,
-0.01137771,
-0.01130648
],
[
0.04078545,
0.01282397,
-0.00574197
],
[
-0.01118225,
0.03146611,
0.00666979
],
[
0.04686704,
-0.0095618,
-0.03027934
],
[
-0.04339778,
0.02818098,
0.02864329
]
] |
[
[
0.0003675835312750558,
0.000631905756741398,
-0.0006471230428280133
],
[
0.000631905756741398,
0.0008365470526781014,
-0.000026088110048147825
],
[
-0.0006471230428280133,
-0.000026088110048147825,
0.000050058650812138983
]
] | false
| null | null | null | null | null | 0.100305
| 0.048355
| null |
CO_3127106781627038314899114
|
3127106781627038314899114775534742057961043748992965728538046485254153881377348098311465428081927525990852098971524205213299038129513238900321376583252859
|
9657826829116685020816718168019147927126520949480947005783356956732553218572208081006839688568725137088399306904541795946858198881314909334837963381650695
|
[
[
7.71901758,
0.10783384,
0.06686286
],
[
0.72144639,
7.68948815,
-0.03661408
],
[
1.22830406,
0.52364677,
6.38164233
]
] |
[
[
5.606798029946922,
7.680119001913119,
1.690964186621175
],
[
5.651538099081193,
3.5595359516407825,
4.459488734797594
],
[
5.435670885539227,
5.261219694182647,
2.258543287253682
],
[
5.768892116558616,
3.5379242608940373,
0.4848334273412049
],
[
2.992037114515568,
5.597301537830212,
0.0474523879289985
],
[
2.5226753318380175,
4.417371287058528,
5.762576642918286
],
[
3.2798834907354113,
1.9943649895577926,
0.2914286561418865
],
[
3.4634371606322096,
3.9396145277426973,
2.0536962027536037
],
[
7.48291403419847,
7.21098424449676,
3.9445441835535315
],
[
6.523874512042804,
1.2175345027626225,
5.76042762274344
],
[
1.7798044961955468,
6.573703528060983,
2.1105984237943387
],
[
2.7260941764586613,
0.6174750423413436,
2.8509033638885306
],
[
3.9168232058370682,
0.39798500290141886,
5.000228433103031
],
[
6.612309807576828,
3.5398837539370556,
3.940979610755484
],
[
7.2908754797322315,
5.522011501032761,
5.298798902874297
],
[
5.696608474796292,
6.925629338355853,
0.9129231141727562
],
[
5.613586446257983,
5.565975514859504,
1.2262888881548173
],
[
5.798961369209065,
4.5996435674350264,
0.23537390933590677
],
[
3.6704055497306727,
6.234108578862759,
5.496994281713041
],
[
2.738191723262137,
5.269427838494724,
5.120109884187562
],
[
2.492975905456904,
2.327738729484481,
0.9601986001588597
],
[
2.572978596048173,
3.340347570183837,
1.8820851459899561
],
[
1.3353506628499119,
3.4974542995947417,
2.5750907531000813
],
[
8.085447172508903,
2.6798557888600536,
2.245744882478858
],
[
6.784518248486605,
2.5804693388434132,
2.872082533350976
],
[
7.548461676753183,
4.496677078983938,
4.265034629946318
],
[
7.330901950185719,
6.889037720418684,
4.975095647908522
],
[
7.166039538704868,
7.845110193847024,
5.974994424262833
],
[
2.0627958614161055,
5.407024594459335,
3.9075603978076665
],
[
2.3214878584657437,
6.480426344512711,
3.053914967322791
],
[
3.2397092351726453,
7.452365056991473,
3.453483869920923
],
[
3.907297462849759,
7.334137262616093,
4.671873583934751
],
[
0.9495116681988296,
1.5590299944862158,
0.9081897255448171
],
[
1.052306275778582,
4.4344276454678555,
3.5504918362457594
],
[
5.898244484226456,
1.7618915200480263,
2.5117416148110534
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_69"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
12610371960825066010070394283879986196473979057525288696538857924202029036194189107295365265060668228255261482101623346433965650511946245376698433125763443
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_6215581136045044057114329
|
6215581136045044057114329604001756232069892110643701847178416754939531796318032154935072093886355942524259816375630978928124793456316187920496818810595479
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.2062
|
[
[
0.00001549,
0.04768946,
0.06258213
],
[
0.02596744,
0.01227999,
-0.03068378
],
[
-0.00303651,
0.00739618,
-0.05187519
],
[
0.00985936,
-0.00997828,
0.0095915
],
[
0.0021792,
0.01111358,
0.06511017
],
[
-0.00657312,
0.03715258,
-0.03079209
],
[
0.02459355,
-0.02038888,
0.0037378
],
[
0.00496579,
-0.03659447,
-0.00060784
],
[
0.00879015,
-0.02323694,
0.03914598
],
[
-0.02965472,
-0.0970531,
0.02365296
],
[
0.01051392,
-0.01423025,
0.03305448
],
[
0.00615615,
0.0490879,
-0.05765139
],
[
-0.0395816,
-0.03436307,
-0.03440493
],
[
0.0476149,
0.01775437,
-0.01417159
],
[
-0.01996569,
0.08072165,
-0.01842452
],
[
0.04119844,
-0.11392096,
-0.03123085
],
[
-0.02017111,
0.06968418,
0.04678471
],
[
-0.00535351,
0.09560763,
0.00670149
],
[
0.00023194,
0.02514908,
0.00732816
],
[
-0.04807515,
-0.05933297,
-0.05322271
],
[
-0.0051844,
-0.01445279,
-0.05878269
],
[
-0.0520574,
-0.03012536,
-0.02302077
],
[
0.0284313,
0.01993167,
-0.07393404
],
[
-0.0788701,
-0.03571822,
0.03860627
],
[
-0.07593091,
-0.06024489,
-0.0048229
],
[
0.03074615,
-0.12070828,
-0.07357581
],
[
-0.00765471,
0.03776627,
0.06835523
],
[
0.02397129,
0.04836168,
-0.04505365
],
[
0.00507381,
-0.01761448,
0.05688252
],
[
-0.00380762,
0.02054913,
0.04096392
],
[
0.02280616,
-0.07751508,
0.03378488
],
[
0.08477737,
0.05965297,
-0.02490658
],
[
-0.01794446,
0.04078935,
0.03111982
],
[
0.02954358,
0.01256228,
0.01172226
],
[
0.00642502,
0.07222808,
0.04803705
]
] |
[
[
0.0007792366233484363,
0.0007661505754509635,
-0.0005381686942663444
],
[
0.0007661505754509635,
0.0009520803201074897,
0.0001956419760035485
],
[
-0.0005381686942663444,
0.0001956419760035485,
0.00030519915448263174
]
] | false
| null | null | null | null | null | 0.144669
| 0.069515
| null |
CO_3082598476691660169965279
|
3082598476691660169965279224486964151185123500444303868608502520478605826223647991631081446409734450000921272460979544775722131642145481496989321042819519
|
13179593099373892349586953038519312353625778778106921724658545563006679748395497068034255683319617581118996514806140030240553171412117854211096041686342640
|
[
[
7.70886107,
0.10980471,
0.06751106
],
[
0.72244292,
7.68991568,
-0.0356332
],
[
1.22732297,
0.52475167,
6.38384785
]
] |
[
[
5.610460183546314,
7.682007558892728,
1.6935648138912092
],
[
5.640132124091167,
3.5646410386141794,
4.464654984314069
],
[
5.432209765822707,
5.264596576137449,
2.2610411439503606
],
[
5.760418739932141,
3.540596801551673,
0.4848103861626367
],
[
2.9948938598999693,
5.5983013331519675,
0.04518690714022511
],
[
2.523928053023446,
4.418400799986329,
5.763998994232234
],
[
3.2763528562519175,
1.9919769391929258,
0.29261018151452883
],
[
3.461992106465506,
3.935300632645581,
2.0570189235755305
],
[
7.472898458635175,
7.214609580208706,
3.9469762917931375
],
[
6.519539210342538,
1.2204652895108923,
5.763636336004898
],
[
1.7790854590682526,
6.573678205744189,
2.1106425776520825
],
[
2.7220214782932843,
0.6170417017894692,
2.8501242921330414
],
[
3.9136531468355322,
0.4002478671734857,
4.999210057913864
],
[
6.599897346256404,
3.544253064867107,
3.9460672896933247
],
[
7.283064301845613,
5.525795865006472,
5.302511976074639
],
[
5.694739109282966,
6.929191523719299,
0.9160790914618889
],
[
5.60978308710599,
5.568541173512464,
1.2276871897149084
],
[
5.792438418045719,
4.602174535732312,
0.2364698265920736
],
[
3.670501468684056,
6.235236826393992,
5.498098343828178
],
[
2.739417946096129,
5.270542276875793,
5.121103734284219
],
[
2.4886296035946827,
2.326584610652438,
0.9607851040574383
],
[
2.571461464832153,
3.338152897101559,
1.883344380907388
],
[
1.3334430466996217,
3.4965657409549435,
2.5772786522422866
],
[
8.071476361244606,
2.6826293556644747,
2.2483734274956375
],
[
6.771263392285502,
2.5846952569099746,
2.876839237048785
],
[
7.538379345071193,
4.501187102770879,
4.26907550442171
],
[
7.323319874024795,
6.89279274004491,
4.978403774055452
],
[
7.161568580318436,
7.848332367379187,
5.980757081737619
],
[
2.062269456767597,
5.407084093398834,
3.9079738574489267
],
[
2.3200157076893677,
6.480106497090981,
3.054015667846904
],
[
3.2381345762485068,
7.453470457434704,
3.453293467678575
],
[
3.9043301650682425,
7.335637388005686,
4.672792772292503
],
[
0.9439652451899259,
1.560449648768388,
0.9073799726386683
],
[
1.0518980021273705,
4.434118582745988,
3.5517071657907238
],
[
5.882689845849704,
1.766420878772337,
2.517112357670978
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_70"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
12389549755679715527115620149647645892622655421764403509353398042129895392146171183555908664987150472809125826028529432246987958652313032040900485484712697
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_1286167493873360382458678
|
12861674938733603824586780465629161365393065333486429268601185885479255621540761288676272889648588962468282367843121592918415411021975341659479733737228877
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.208813
|
[
[
-0.00639868,
0.04044887,
0.0554509
],
[
0.00060288,
0.01821479,
-0.0115137
],
[
-0.00555996,
0.00137614,
-0.0403583
],
[
0.01128139,
0.02345254,
0.00660615
],
[
-0.01495572,
0.00955355,
0.04984908
],
[
-0.01322889,
0.00992707,
-0.01984395
],
[
0.00942756,
-0.02048816,
0.00392051
],
[
0.01886776,
-0.03102853,
-0.00469642
],
[
0.00869083,
-0.01874044,
0.06186462
],
[
-0.02419233,
-0.03393569,
0.01863156
],
[
0.00094897,
-0.01676245,
0.02525808
],
[
0.01010463,
0.03571152,
-0.04467498
],
[
-0.01457133,
-0.00270752,
-0.02382834
],
[
0.07129256,
-0.0097863,
-0.04520061
],
[
-0.01617888,
0.02080386,
-0.03185584
],
[
0.04709824,
-0.0346313,
-0.01414192
],
[
-0.01824178,
0.01048845,
0.05295995
],
[
-0.00656119,
0.04321152,
0.0180988
],
[
-0.00447084,
0.03679488,
-0.01530792
],
[
-0.02673616,
-0.02911199,
-0.03327477
],
[
0.01240395,
-0.01456406,
-0.06035977
],
[
-0.06124475,
-0.02092351,
-0.01478376
],
[
-0.02272638,
-0.0027684,
-0.06444772
],
[
-0.00705901,
-0.01222352,
0.01705385
],
[
-0.03525007,
-0.004919,
0.01687698
],
[
0.01590149,
-0.07750501,
-0.0421061
],
[
0.00007893,
0.05880975,
0.02773941
],
[
0.01985904,
0.00228114,
-0.06549456
],
[
0.01989223,
-0.00450304,
0.03531948
],
[
0.01648408,
0.01416132,
0.05585187
],
[
0.01173786,
-0.04505841,
0.01948785
],
[
0.06933736,
0.00882282,
-0.0214228
],
[
-0.0370881,
0.02333871,
0.03901145
],
[
0.017711,
-0.00182239,
0.01952258
],
[
-0.04725668,
0.0240828,
0.02980835
]
] |
[
[
0.00047575088170953296,
0.00045862776953585667,
-0.0005462691682287717
],
[
0.00045862776953585667,
0.00014019328898198837,
0.0003135646241980165
],
[
-0.0005462691682287717,
0.0003135646241980165,
0.00024842348517185403
]
] | false
| null | null | null | null | null | 0.089626
| 0.050263
| null |
CO_1204170597199037316354948
|
12041705971990373163549483181770681342967421128257853467495977720457458879326067981852514220384450886665385649614730045444640832580727827177357102993181109
|
6906671108890229064012617710812098786940338583142404634806301976269259729113689976464368111688260195483424077070761573978695530544516189523596459366482639
|
[
[
7.69641414,
0.11105743,
0.06890781
],
[
0.72252266,
7.68912935,
-0.03469992
],
[
1.22655173,
0.52556851,
6.38612249
]
] |
[
[
5.613099147864884,
7.682929931290143,
1.697612383782178
],
[
5.626872676583858,
3.5692144186455392,
4.4702045984379195
],
[
5.4271210314599685,
5.2669749325934605,
2.2632883715817176
],
[
5.749874459370434,
3.5421965005922345,
0.48529255728725257
],
[
2.997093361704767,
5.598366023665287,
0.04367899005236019
],
[
2.524885788618274,
4.418949050909978,
5.764945864507039
],
[
3.2721002885932755,
1.988244616797091,
0.2942116234644303
],
[
3.4596929885053,
3.92876811303482,
2.0608487919697516
],
[
7.460227801614077,
7.216202889571825,
3.950545173767719
],
[
6.513735312787097,
1.221149866137183,
5.767870469723419
],
[
1.7775766026935822,
6.572138269835858,
2.1110315089325806
],
[
2.7173420277511275,
0.6167625998863834,
2.848454309128104
],
[
3.9093760151042045,
0.4015889838615923,
4.997622565868195
],
[
6.585661949088794,
3.547975390474413,
3.951884864714491
],
[
7.272807080494196,
5.529367501379987,
5.306639686264705
],
[
5.691755613085576,
6.929716442500437,
0.9194180132655749
],
[
5.603901585902825,
5.570897909441632,
1.2302241995124747
],
[
5.783714823076765,
4.605036732601227,
0.23815811001154727
],
[
3.6698621832511886,
6.2353035038622,
5.499311414535221
],
[
2.739536041856805,
5.269603446739239,
5.121252390285998
],
[
2.483123736446857,
2.324363321256652,
0.9606633348992645
],
[
2.568397420984582,
3.3343242969638625,
1.8844509006234995
],
[
1.3313362969065272,
3.4950738671324815,
2.578527467898242
],
[
8.053362991159734,
2.6837459816710094,
2.2524342915628597
],
[
6.754232226553551,
2.5872460026867827,
2.882519173405232
],
[
7.526318103179284,
4.5027205290953125,
4.272852859661266
],
[
7.313302997657451,
6.895482998397179,
4.983349726089682
],
[
7.155530743174219,
7.85042023798835,
5.986690803844864
],
[
2.061163006281519,
5.405676977299706,
3.9091114070560673
],
[
2.3174675985588657,
6.478671431454348,
3.0545906525700386
],
[
3.2356685830978047,
7.4519036441726145,
3.4534607731567935
],
[
3.901255198765984,
7.336469436771581,
4.673339159333535
],
[
0.9371945114290076,
1.5622813134796785,
0.9069165307029584
],
[
1.0515064709635782,
4.433032809098637,
3.553036440882147
],
[
5.864471829887615,
1.7715474956866895,
2.524246337795967
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_71"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
6218706102341910039168410856182979009779822466150002148557204601188387901387570518447296739684477922743140959842964327093520443777722965487218258889012928
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_8345961701634738420870260
|
8345961701634738420870260837964245849181672956687749098633166024437850977447299347744125362711850355986927090200390361031190650650269372607783691195048075
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.210305
|
[
[
-0.01488637,
0.02974653,
0.04493353
],
[
-0.03360492,
0.02634532,
0.01433101
],
[
-0.0089242,
-0.00677935,
-0.02477941
],
[
0.01328486,
0.06844385,
0.00275094
],
[
-0.03813265,
0.0074552,
0.02920264
],
[
-0.0221482,
-0.02687306,
-0.00496784
],
[
-0.01111135,
-0.02057141,
0.00409729
],
[
0.03714387,
-0.02401935,
-0.01014799
],
[
0.00860222,
-0.01261088,
0.09281031
],
[
-0.01654684,
0.05202619,
0.01147671
],
[
-0.01197053,
-0.02016579,
0.01455814
],
[
0.01543197,
0.01763133,
-0.02718046
],
[
0.0193072,
0.04024161,
-0.00955485
],
[
0.10318072,
-0.04633376,
-0.0867418
],
[
-0.01133095,
-0.05988367,
-0.04935078
],
[
0.0563586,
0.07356463,
0.00956288
],
[
-0.01592743,
-0.07015997,
0.06125799
],
[
-0.00850368,
-0.02679922,
0.03334741
],
[
-0.01039611,
0.05260877,
-0.04581753
],
[
0.00219114,
0.01146172,
-0.00655155
],
[
0.03652517,
-0.01459034,
-0.06225039
],
[
-0.07309514,
-0.00839712,
-0.00346828
],
[
-0.09146043,
-0.03295439,
-0.05140992
],
[
0.08938957,
0.01906665,
-0.01232775
],
[
0.02111402,
0.0704827,
0.04624158
],
[
-0.00432159,
-0.01979328,
-0.00008286
],
[
0.0101739,
0.08790215,
-0.02665548
],
[
0.01433563,
-0.06096271,
-0.09322087
],
[
0.03997371,
0.01312772,
0.0063162
],
[
0.04378062,
0.00566981,
0.07571919
],
[
-0.0029367,
-0.0012171,
0.00010545
],
[
0.04855027,
-0.06026132,
-0.01672293
],
[
-0.06315337,
0.00007425,
0.04976302
],
[
0.00159551,
-0.02155965,
0.02988752
],
[
-0.12248853,
-0.04191606,
0.00486888
]
] |
[
[
0.00007329515889538063,
0.00003428476566620488,
-0.0005556852586922981
],
[
0.00003428476566620488,
-0.0009196974046870327,
0.0004737427884954443
],
[
-0.0005556852586922981,
0.0004737427884954443,
0.00021551213238125413
]
] | false
| null | null | null | null | null | 0.142538
| 0.064763
| null |
CO_4954420027933096043377144
|
4954420027933096043377144612346928906031944848943491327086810278111209002304850980337581013402090629628554941258080938286021350971960704484657523369540721
|
3227594699571309860007599714690522541564509709657482190324567615470138980389956848081490926159330918722843772878065011273011910547257231822829099665922357
|
[
[
7.67964792,
0.11274485,
0.07078927
],
[
0.72263007,
7.68807016,
-0.03344279
],
[
1.22551286,
0.5266688,
6.38918646
]
] |
[
[
5.616624596012687,
7.684175608735073,
1.7030689638230578
],
[
5.609030224589728,
3.5753729815986013,
4.477680497875727
],
[
5.420259798830963,
5.270178874295413,
2.266316613191988
],
[
5.735676696802751,
3.544350234835562,
0.4859410316512444
],
[
3.0000373200000725,
5.598454425733673,
0.041648285714103506
],
[
2.5261655482946543,
4.419688202841093,
5.7662214635200435
],
[
3.2663691002951714,
1.9832182423070186,
0.2963686410728718
],
[
3.4565879395708023,
3.9199712741468966,
2.0660084109708445
],
[
7.443167675647581,
7.218348167755524,
3.9553520735189047
],
[
6.50590708095314,
1.22207341747076,
5.773575487478094
],
[
1.7755435369834192,
6.570063952954999,
2.111554383958846
],
[
2.711040008135206,
0.616385993223328,
2.8462025963238333
],
[
3.903610209107026,
0.4033950458796981,
4.995482360964406
],
[
6.566502730509131,
3.5529879496247156,
3.959721941840645
],
[
7.258992278631741,
5.534178090538344,
5.312200535883534
],
[
5.68772271347109,
6.930425181108145,
0.9239179819358471
],
[
5.595973720207091,
5.5740727334648685,
1.2336429391234172
],
[
5.771965200197511,
4.608891676648472,
0.2404327657816381
],
[
3.6689906085691324,
6.2353939032584424,
5.500945370915634
],
[
2.7396857819743774,
5.2683395218591125,
5.121451769960439
],
[
2.4757121690292356,
2.321370923600801,
0.9604975407709544
],
[
2.564268181316834,
3.3291680653951157,
1.8859405258655981
],
[
1.3285008664184597,
3.4930642505164333,
2.5802089754493394
],
[
8.028981823503438,
2.685248739582607,
2.257903379472937
],
[
6.731313116194431,
2.5906801706604474,
2.8901700564396804
],
[
7.510075795260998,
4.504785765545798,
4.277940944758783
],
[
7.299811470123731,
6.899106492707522,
4.9900130322456375
],
[
7.147389189542369,
7.853233812185352,
5.994686001008815
],
[
2.0596699216112686,
5.403782020958924,
3.910642956475935
],
[
2.314035518032105,
6.476738211301565,
3.0553639354995186
],
[
3.232342821587198,
7.449793303865745,
3.4536848555123587
],
[
3.8971088574185715,
7.3375899931031645,
4.674074254922353
],
[
0.928091142309834,
1.5647462394062839,
0.906290122056922
],
[
1.0509786656147397,
4.431570409593381,
3.5548266141704254
],
[
5.839962545946327,
1.7784504286810385,
2.5338565158135364
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_72"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
7482163792668012668877828037097110297294607696803017735278315059044032586944606182158732888150543209592954335943940782928972725555029982793692562163723675
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_1076461392073622645269235
|
10764613920736226452692351119196694673461917117071289271390328992812754553990454304787306781563288278980919900824682424579413907995810463926162903720001478
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.212887
|
[
[
-0.01637082,
0.02520122,
0.02002465
],
[
0.04188379,
0.02516432,
-0.02319131
],
[
-0.02586535,
-0.03871018,
0.07063292
],
[
0.01105253,
0.04590525,
0.01454101
],
[
-0.0838361,
0.01709994,
-0.03611877
],
[
-0.01973096,
-0.03392235,
-0.00530496
],
[
0.01433283,
-0.03995964,
-0.03627229
],
[
-0.00853847,
-0.04776395,
-0.02035096
],
[
0.02177745,
0.03275451,
0.01659055
],
[
-0.01054194,
0.07346822,
0.00539192
],
[
0.00589114,
-0.02676723,
0.05932197
],
[
0.01262359,
-0.03247006,
0.01542585
],
[
0.03161246,
0.0489988,
-0.00329603
],
[
-0.0721059,
-0.04132064,
0.02392832
],
[
-0.02743576,
-0.0105251,
0.01369535
],
[
0.04116282,
-0.00364809,
0.02862262
],
[
0.02318831,
0.05115876,
-0.05452855
],
[
0.00139139,
-0.03055141,
-0.04094628
],
[
0.00271074,
-0.01422766,
0.02007679
],
[
0.03396385,
0.03664012,
0.04598452
],
[
-0.03662885,
0.02553444,
0.02358688
],
[
0.01901627,
0.00600249,
-0.04204333
],
[
-0.03047883,
0.05268259,
0.03160083
],
[
-0.01367553,
-0.02693843,
-0.02840489
],
[
-0.03254652,
-0.0789373,
-0.09007637
],
[
0.03727044,
0.06318729,
0.0250916
],
[
0.01632366,
-0.15961275,
-0.05098687
],
[
-0.00363055,
0.05473312,
0.0334074
],
[
0.02703438,
-0.0251828,
-0.01113028
],
[
0.00206006,
0.00156483,
-0.02720728
],
[
0.02479457,
0.08527811,
-0.01623081
],
[
0.04851545,
-0.02456105,
-0.04425312
],
[
-0.03743203,
-0.04078,
0.01922491
],
[
-0.00050005,
-0.03818705,
0.0098309
],
[
0.00271193,
0.06869167,
0.05336313
]
] |
[
[
0.00014471940670575037,
0.00011268954224899898,
-0.00033076457559054153
],
[
0.00011268954224899898,
-0.0012056696589639814,
0.0001437594064286074
],
[
-0.00033076457559054153,
0.0001437594064286074,
-0.0002525371452480503
]
] | false
| null | null | null | null | null | 0.168352
| 0.062513
| null |
CO_1217142171128881935042686
|
12171421711288819350426864933930933381834524113397190166813327212393429998624928968847185111066862998941177043250038817482063518536326665021548058619904153
|
12431298846644157234734158654361306072041621638088337418159938917963513895997554975666791051053018724048925392300910417795199968670452372105406445285785321
|
[
[
7.66061972,
0.11459311,
0.07405315
],
[
0.72266003,
7.68879434,
-0.03290012
],
[
1.22528107,
0.52720992,
6.3923962
]
] |
[
[
5.620324526859384,
7.687987368171504,
1.7101395417594314
],
[
5.588604522373421,
3.583263528365834,
4.486618308818667
],
[
5.412499559769579,
5.274603255945935,
2.2691198740379095
],
[
5.719941590480963,
3.5492835755952448,
0.48712089050054996
],
[
3.0023008153402224,
5.600110252742397,
0.03982127172175661
],
[
2.5278377239832324,
4.4201831419707975,
5.76701453722028
],
[
3.259595445895897,
1.9774387385334018,
0.2991306636678928
],
[
3.4542416968625753,
3.9100967174165526,
2.0714832236048166
],
[
7.424546898083419,
7.221676107528847,
3.963096762775414
],
[
6.497415793910192,
1.2239316503570326,
5.780805001357979
],
[
1.7731732104993023,
6.568562707469419,
2.1118120565407468
],
[
2.7046981336826277,
0.6161661651168803,
2.8431292830204447
],
[
3.898279869746441,
0.40587400336864043,
4.993063991416499
],
[
6.547952245373726,
3.557795111538575,
3.966687680090012
],
[
7.243753385407246,
5.538729399493446,
5.31730975794652
],
[
5.684581123983506,
6.934648423885597,
0.929162061706251
],
[
5.586672184566571,
5.577066900389715,
1.2391135269926365
],
[
5.758395079485345,
4.613636147584512,
0.244110155545013
],
[
3.668456411654738,
6.237644211824886,
5.501063221162011
],
[
2.740587991988143,
5.267832763295489,
5.120947830779907
],
[
2.4683534923706496,
2.3180493451752295,
0.958750271055528
],
[
2.5579736008339573,
3.3236888834053318,
1.8873838551630082
],
[
1.3233248118430605,
3.49048563355712,
2.5804074913996944
],
[
8.003918808761703,
2.6877285371340998,
2.264504682981428
],
[
6.70629371364607,
2.5965532343935953,
2.900501345765589
],
[
7.492124757999692,
4.507119851215892,
4.283992889379605
],
[
7.285419228010966,
6.906439216495157,
4.996793516367899
],
[
7.1392827850483505,
7.855994636916865,
6.001084959459294
],
[
2.059499773998903,
5.402800265851701,
3.911921847563519
],
[
2.3116302838953504,
6.475900383224216,
3.057491679435287
],
[
3.2289130166510405,
7.4487638983917215,
3.453266683690405
],
[
3.894228898512316,
7.3385279020724346,
4.673851963771055
],
[
0.9163307363496103,
1.5677991818699937,
0.9067232975867716
],
[
1.050900131784418,
4.430012293732475,
3.5569882900035728
],
[
5.809490109763303,
1.7852512284859057,
2.545345481278375
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_73"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
11182492355476511203118935792579282490052564166140972975538309230838239880304212088109170206098566963750063640890820647890810013078483637186897093506163903
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_9894684477418749563402349
|
9894684477418749563402349428292475354026519936449403078986864919701560090275708652138148121149235729221418649604445417890284874180172208306019730418544695
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.215337
|
[
[
-0.01414607,
0.00565126,
-0.00406927
],
[
0.03090439,
0.02117309,
-0.01767448
],
[
-0.02149319,
-0.03317317,
0.05419916
],
[
0.00772421,
0.00263207,
0.02579336
],
[
-0.08669624,
0.0216122,
-0.0397934
],
[
-0.00853525,
-0.01398658,
-0.01484876
],
[
-0.00818783,
-0.03474445,
-0.03049236
],
[
-0.01883304,
-0.05026633,
-0.02727774
],
[
0.03195764,
0.04571642,
-0.04905923
],
[
-0.00592608,
0.06134215,
0.00184293
],
[
-0.00155187,
-0.02631596,
0.05299724
],
[
0.0211912,
-0.01806217,
0.01394688
],
[
0.02135183,
0.02611646,
-0.00568304
],
[
-0.02713729,
0.02787315,
0.05711744
],
[
-0.01610686,
-0.01382438,
0.02552273
],
[
0.02617405,
-0.00107418,
0.01536832
],
[
0.03620258,
0.03682081,
-0.05251641
],
[
-0.0031952,
0.03655209,
-0.03204232
],
[
0.00868718,
-0.01740946,
0.00994238
],
[
0.00754145,
0.00384809,
0.05069814
],
[
-0.04648749,
0.00434787,
0.02175471
],
[
0.02120384,
0.02743392,
-0.02664867
],
[
0.02948086,
0.03796463,
0.02256734
],
[
-0.07136888,
-0.02547567,
-0.01847091
],
[
0.00398622,
-0.04010614,
-0.07158292
],
[
-0.04643626,
-0.00885337,
0.00477479
],
[
-0.00087312,
-0.12974522,
0.04430915
],
[
0.00138049,
0.03215517,
0.03700319
],
[
0.03761266,
-0.02075688,
-0.02171065
],
[
0.01532,
0.00141035,
-0.03119337
],
[
0.00527964,
0.03292076,
0.00599828
],
[
0.05682259,
0.02661501,
-0.04292418
],
[
0.00527608,
-0.05752397,
-0.00695205
],
[
0.02184849,
0.00287013,
0.02215763
],
[
-0.0129707,
0.03626231,
0.0269461
]
] |
[
[
0.0002186623406257608,
0.0002818315809492556,
-0.00023074179538046596
],
[
0.0002818315809492556,
-0.0009716086290303708,
0.00017783640473902987
],
[
-0.00023074179538046596,
0.00017783640473902987,
-0.00018828119577064798
]
] | false
| null | null | null | null | null | 0.137105
| 0.052531
| null |
CO_5039436447745451843229073
|
5039436447745451843229073721920757048440640022405150690297541752447645224818587387874576224505047130224784022073040477199649172778522938218836730472872802
|
1308201819369021569248296169234206348777163849876996975525983360434523605991201724112752351000569709803136592984201230531953410850357570134288555209845925
|
[
[
7.64603663,
0.11583922,
0.07703186
],
[
0.72248393,
7.69120571,
-0.03266658
],
[
1.22548782,
0.52753403,
6.39521982
]
] |
[
[
5.622587086162316,
7.693049184188556,
1.7161122622595468
],
[
5.574035907443578,
3.590325164060047,
4.493439214570851
],
[
5.406029671796099,
5.278317800946594,
2.272899766639727
],
[
5.708058346928875,
3.5546047387505983,
0.4885888436085348
],
[
3.002215002043127,
5.602985269855931,
0.0377960009127608
],
[
2.5289397791881254,
4.420771004900941,
5.7678510194016415
],
[
3.2546320701459073,
1.9727076762544145,
0.30071004834083404
],
[
3.4522584012099258,
3.9025355016943246,
2.075466020975746
],
[
7.410788916215951,
7.226290176492128,
3.9697573179279244
],
[
6.490980383568478,
1.226706966422912,
5.787072721609348
],
[
1.7714349762665766,
6.568423170699252,
2.1131632512869354
],
[
2.7002455040132687,
0.6153908727151814,
2.841401257415306
],
[
3.8950635888103573,
0.4085401123527695,
4.991674636360426
],
[
6.532586249442872,
3.5612531905688702,
3.972944767072238
],
[
7.231753938682363,
5.543005288059239,
5.32202758989415
],
[
5.682726712537975,
6.9393127917737205,
0.93389896753163
],
[
5.57988300062703,
5.581497398321258,
1.2424967390297288
],
[
5.747922528210243,
4.617635924112088,
0.24637973737172542
],
[
3.668223934148843,
6.2403582862606655,
5.5018775892172584
],
[
2.742052587956902,
5.26921726877856,
5.121728504789069
],
[
2.4620464474442674,
2.3164985484307525,
0.9580177709238478
],
[
2.553555926927435,
3.3203527611026393,
1.8878510994621256
],
[
1.3188974472865589,
3.490276182566215,
2.5812722060968327
],
[
7.984601278304577,
2.6894996109323945,
2.2695308722398857
],
[
6.686736952602857,
2.599898832390178,
2.907133407159511
],
[
7.479245657291697,
4.5108828243489105,
4.289633137442417
],
[
7.274830179735477,
6.9103453955056,
5.001501005204336
],
[
7.133112648274154,
7.8606986676482595,
6.00711478807893
],
[
2.0599598595380457,
5.402740419298429,
3.9128605656760564
],
[
2.3098434978817273,
6.47673586676916,
3.058710100878812
],
[
3.226758370370831,
7.45124160734518,
3.4528186406588652
],
[
3.893001405288386,
7.340341124092801,
4.67313320809508
],
[
0.9067461581532014,
1.5696729696916731,
0.907472416674121
],
[
1.0509383276351831,
4.429065991019953,
3.558933840738162
],
[
5.786504754652959,
1.7919211776077884,
2.5555086845231068
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_74"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
9995964493269435258017943662352088811661471706781523808366243464522501273924783088805169771115083906448367366977928994983569415861662570690626376676489066
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_1596341362085199663004598
|
1596341362085199663004598367598116443982057837392816485155926020289840863146377888591830428478868908290420695871682816747856871309900405839621310587617605
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.216338
|
[
[
-0.01155971,
-0.02113014,
-0.03729343
],
[
0.01627873,
0.01571769,
-0.0103727
],
[
-0.01560896,
-0.02571197,
0.031855
],
[
0.0029718,
-0.05701244,
0.0413765
],
[
-0.09061014,
0.02780959,
-0.04475918
],
[
0.00668628,
0.01306885,
-0.02765892
],
[
-0.03923683,
-0.02729245,
-0.0225358
],
[
-0.03407843,
-0.05432349,
-0.03709014
],
[
0.04542481,
0.06404502,
-0.13949056
],
[
0.00027295,
0.04481991,
-0.00307737
],
[
-0.01180025,
-0.02571637,
0.04433332
],
[
0.03279165,
0.00145866,
0.0120248
],
[
0.00717291,
-0.00563481,
-0.00903831
],
[
0.03302683,
0.12076633,
0.10191892
],
[
-0.00052575,
-0.01819424,
0.041903
],
[
0.00615657,
0.00171288,
-0.00365184
],
[
0.0540517,
0.01778926,
-0.05019788
],
[
-0.00894287,
0.12942953,
-0.0196553
],
[
0.01651151,
-0.02177399,
-0.00401137
],
[
-0.02832925,
-0.04068205,
0.05715438
],
[
-0.05919493,
-0.02404499,
0.01942739
],
[
0.02524715,
0.05697424,
-0.00557411
],
[
0.11112293,
0.0184055,
0.0107194
],
[
-0.15044447,
-0.02372196,
-0.00469
],
[
0.05334643,
0.01205618,
-0.04657869
],
[
-0.1600339,
-0.10626621,
-0.02247772
],
[
-0.02349616,
-0.08908315,
0.17603767
],
[
0.00803727,
0.00107214,
0.0422604
],
[
0.0522788,
-0.01435812,
-0.03639549
],
[
0.0331944,
0.00111966,
-0.0366995
],
[
-0.02119731,
-0.0384268,
0.0361778
],
[
0.06842393,
0.09716602,
-0.04086842
],
[
0.06271249,
-0.08052204,
-0.04263438
],
[
0.05250457,
0.05817392,
0.03821775
],
[
-0.03315475,
-0.00769013,
-0.00865525
]
] |
[
[
0.0003104693349923085,
0.0005164057315896142,
-0.0000950291235207119
],
[
0.0005164057315896142,
-0.0006433237738079969,
0.00023892892645559696
],
[
-0.0000950291235207119,
0.00023892892645559696,
-0.00010063765624010285
]
] | false
| null | null | null | null | null | 0.198689
| 0.0774
| null |
CO_5262613335980470645542473
|
5262613335980470645542473677109880287683546712666095349202786642556012239436498322795036176880249891467624875165597701779984630489598019088261189945896580
|
1402162685602185139459757505577666800721104725554606007891673100568277656702706405469363299832448156000024000880703796015956489621697003828653992245519175
|
[
[
7.62609775,
0.11754298,
0.08110452
],
[
0.72224317,
7.69450269,
-0.03234727
],
[
1.22577049,
0.52797716,
6.39908044
]
] |
[
[
5.625643681229885,
7.699974293295349,
1.7242887941885428
],
[
5.554142803693346,
3.599981305093697,
4.50276282084244
],
[
5.397176912110645,
5.2833978277988365,
2.2780699687102715
],
[
5.691817416109492,
3.561881464289981,
0.490594030223579
],
[
3.0020786532517394,
5.606917975076571,
0.0350282255723552
],
[
2.5304338164429416,
4.421575026363285,
5.768995304655671
],
[
3.2478413503640797,
1.966236067093094,
0.3028703440524782
],
[
3.4495339366598903,
3.892193078971623,
2.0809152230959955
],
[
7.391988478161892,
7.232598888619441,
3.978864072520462
],
[
6.482170294831681,
1.2305034786434825,
5.795646087336152
],
[
1.7690582623765343,
6.568230932384902,
2.115010453237239
],
[
2.6941561563346497,
0.614330012073226,
2.8390356407511232
],
[
3.89065538230253,
0.41218706806354827,
4.989773395064754
],
[
6.511596642502013,
3.5659805746618507,
3.98149773154875
],
[
7.215351792102929,
5.5488520517875966,
5.328477277316611
],
[
5.6801663574729995,
6.945693347397437,
0.9403825606480175
],
[
5.570592504459473,
5.587556751578027,
1.2471248814731426
],
[
5.733605369455478,
4.623105528298497,
0.24948258011852728
],
[
3.6678910764539157,
6.24407047522467,
5.502991959980191
],
[
2.744039368117681,
5.271111037852931,
5.122797215292183
],
[
2.4534290810371226,
2.314376050179815,
0.9570131767166948
],
[
2.5475164395147707,
3.31578864193642,
1.8884885167361856
],
[
1.312855533494572,
3.4899880562841155,
2.5824514944162233
],
[
7.958208955574317,
2.6919194596279468,
2.276399838891084
],
[
6.660030014959576,
2.6044715496533946,
2.9161972014708932
],
[
7.461641069360884,
4.516028272691267,
4.297344921319162
],
[
7.260351379556417,
6.915686787781354,
5.007937671832654
],
[
7.124663620181776,
7.86713217080166,
6.015362707730291
],
[
2.06058016840538,
5.402658031768354,
3.9141447070147706
],
[
2.307397872471305,
6.477877520501167,
3.0603758805944152
],
[
3.223804878517721,
7.454629629107711,
3.4522051480814193
],
[
3.8913083953681116,
7.342820655960239,
4.672150141964587
],
[
0.8936722094394778,
1.572233057213103,
0.9084905911300099
],
[
1.050990117421248,
4.42777083225214,
3.5615941556886015
],
[
5.755131714644355,
1.8010397822892235,
2.569399724893764
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_75"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
13293372986277163436705650484347275505791153174438032414251956209417747826249815570337857807053482205227488967301981691303251761314749383797822780076315327
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_9388768939553709110414644
|
9388768939553709110414644467620221458820306363309710473257799948168091449587458232926059813980615492781688387424048144182647688367086425782714495836188383
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.218331
|
[
[
-0.01108014,
-0.03018247,
-0.04616738
],
[
-0.00249116,
0.01430248,
0.00160693
],
[
-0.00595075,
-0.01260629,
-0.0100742
],
[
0.00062209,
-0.032854,
0.0384191
],
[
-0.07632246,
0.02898655,
-0.02453368
],
[
0.0083666,
0.00825601,
-0.01814099
],
[
-0.06460832,
-0.01871782,
-0.01004176
],
[
-0.01376304,
-0.03782484,
-0.03800488
],
[
0.03872342,
0.04067011,
-0.08964288
],
[
0.00300303,
0.01617087,
-0.00323148
],
[
-0.02196887,
-0.02262087,
0.02676726
],
[
0.03327095,
-0.00094827,
0.01945192
],
[
0.01882336,
-0.00092692,
-0.00614304
],
[
0.01380433,
0.06891017,
0.05563407
],
[
0.00457505,
-0.03716505,
0.02779528
],
[
-0.0048659,
0.00771328,
-0.00836008
],
[
0.04930449,
0.01557102,
0.00707888
],
[
-0.01148679,
0.07351086,
0.01164899
],
[
0.00885641,
0.00545432,
-0.04950401
],
[
-0.03159574,
-0.02137257,
0.02275757
],
[
-0.04168273,
-0.03115477,
0.01450972
],
[
0.00076645,
0.03539536,
-0.01211777
],
[
0.08129515,
-0.00720472,
0.01513707
],
[
-0.08955292,
0.007783,
-0.01396073
],
[
0.02116603,
0.03671004,
-0.00131645
],
[
-0.110217,
-0.05130837,
-0.00118403
],
[
-0.01387215,
-0.00654626,
0.10485749
],
[
0.01127654,
0.0003531,
0.0450239
],
[
0.05797645,
-0.00380894,
-0.02155948
],
[
0.03982751,
-0.02144507,
-0.01501491
],
[
-0.01408844,
-0.03614044,
0.02963472
],
[
0.03720372,
0.06024514,
-0.01207887
],
[
0.07252258,
-0.08069876,
-0.04328887
],
[
0.03466343,
0.04207859,
0.02028485
],
[
-0.02250118,
-0.00858448,
-0.01624227
]
] |
[
[
0.00018775579801544938,
0.0005343408266515132,
-0.00014718578272740704
],
[
0.0005343408266515132,
-0.0002758878167747135,
0.0002261872725486721
],
[
-0.00014718578272740704,
0.0002261872725486721,
0.00011024488667910039
]
] | false
| null | null | null | null | null | 0.12158
| 0.056525
| null |
CO_6258926469604753624710142
|
6258926469604753624710142169548194690478495641563297390447021249184992715781776979766441092307320278397873700621688402573326637962038832283398042130835541
|
4155476834808199167074498615370374873439259584566566190252515521850962334549253166069839067718985542331348360839460398523473573003090850025484827025320470
|
[
[
7.61463941,
0.1181248,
0.08346808
],
[
0.72169929,
7.69681508,
-0.03233939
],
[
1.22592731,
0.52805047,
6.40132756
]
] |
[
[
5.626747455554055,
7.703857721283824,
1.7284616920497125
],
[
5.542773872076221,
3.6054261061760347,
4.5079485796592635
],
[
5.391651379596598,
5.286042239953822,
2.281229911656924
],
[
5.68235282244089,
3.565401580906402,
0.49207328919640864
],
[
3.000817112524849,
5.609595179210046,
0.0329503224276464
],
[
2.5310992360244544,
4.422164584649781,
5.769368459894438
],
[
3.243470169251387,
1.9622780059270069,
0.3038711209335284
],
[
3.4474186294467355,
3.8858686199335764,
2.0836197463728268
],
[
7.381265903697917,
7.236737538683775,
3.982677284952989
],
[
6.477021129778703,
1.2326732376066265,
5.800551881810499
],
[
1.7672497439486985,
6.568161549938527,
2.116343054793299
],
[
2.690939676157976,
0.6135791110384008,
2.837843612764415
],
[
3.8881533826340102,
0.41391156439300564,
4.988689020658055
],
[
6.499733871762868,
3.56955558369744,
3.9872742237573098
],
[
7.205666882439708,
5.551852210357633,
5.33249160936234
],
[
5.678289297159707,
6.949444626509116,
0.9439133963214084
],
[
5.565424348595296,
5.591185729702009,
1.2492147141041898
],
[
5.7250619037918185,
4.6273720671022724,
0.2510003876762417
],
[
3.667490853076089,
6.246050658898379,
5.503528006821913
],
[
2.744610803116157,
5.271884925887921,
5.123875868536402
],
[
2.4478529540059415,
2.3129547817848244,
0.9565971788434311
],
[
2.5441187942872596,
3.31376077492406,
1.8887614169501101
],
[
1.3102664420584444,
3.4900852413468044,
2.583171980379436
],
[
7.941618857457193,
2.692783827978389,
2.2802664029459456
],
[
6.645158909409896,
2.6069252561049883,
2.9209216311902346
],
[
7.449863721487098,
4.517775676602818,
4.301501644028907
],
[
7.251470874012207,
6.9178461433901965,
5.013132289800357
],
[
7.119438653697606,
7.8707742322930345,
6.02035130708315
],
[
2.061113254205172,
5.40262470131082,
3.9144718013735487
],
[
2.305958353565236,
6.478752350420323,
3.060883950162827
],
[
3.221514268714528,
7.4564206672239335,
3.4520766878195643
],
[
3.8905433456769076,
7.3452640752723095,
4.671131836924754
],
[
0.8867654819510207,
1.5729795752065228,
0.9086564552520616
],
[
1.0512768035993771,
4.427710373243813,
3.563389818754442
],
[
5.7369010241378255,
1.8058883277640596,
2.577206633180112
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_76"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
11391157126233998145982187185580502874499610831584911407216720091228113153863776640529271350724446371877570947494184112480514457022835067729254839023076961
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_6057137019653368874863000
|
6057137019653368874863000864001135247004484950682125029101164013796661218000259242283207640480525462523433747597286711337186624060613139079560434865988442
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.219355
|
[
[
-0.01060942,
-0.04260399,
-0.05848745
],
[
-0.02834711,
0.01242208,
0.01802493
],
[
0.00719143,
0.0052417,
-0.0670434
],
[
-0.00257269,
0.0000503,
0.03455442
],
[
-0.05664653,
0.0306071,
0.00342472
],
[
0.01060667,
0.00149768,
-0.00496053
],
[
-0.09947749,
-0.00669098,
0.00698492
],
[
0.01362605,
-0.01584174,
-0.03920418
],
[
0.02991805,
0.0086958,
-0.02180496
],
[
0.00672161,
-0.02284644,
-0.00350102
],
[
-0.03616189,
-0.01834184,
0.00246379
],
[
0.03395728,
-0.00424872,
0.0296941
],
[
0.03456757,
0.00537546,
-0.00224847
],
[
-0.01384848,
-0.00286711,
-0.00815424
],
[
0.01148842,
-0.06368872,
0.00816557
],
[
-0.01901069,
0.01597068,
-0.01493199
],
[
0.04337096,
0.01270183,
0.08528078
],
[
-0.01516355,
-0.00305979,
0.05530077
],
[
-0.0011788,
0.04196851,
-0.111995
],
[
-0.03570789,
0.00452165,
-0.02441382
],
[
-0.0171623,
-0.04090299,
0.00817668
],
[
-0.03227413,
0.00623629,
-0.02084147
],
[
0.04074811,
-0.04163253,
0.02188511
],
[
-0.0066034,
0.05037987,
-0.02718588
],
[
-0.02378156,
0.07053048,
0.06082283
],
[
-0.04120531,
0.02460304,
0.02814826
],
[
-0.00083021,
0.10784707,
0.00777623
],
[
0.01604073,
-0.00073823,
0.04897227
],
[
0.06565238,
0.01043956,
-0.00159255
],
[
0.04887762,
-0.05254456,
0.01429208
],
[
-0.0038944,
-0.0327947,
0.02005444
],
[
-0.00432551,
0.01003726,
0.02707854
],
[
0.08515341,
-0.08096792,
-0.04419217
],
[
0.0099604,
0.01935614,
-0.0044185
],
[
-0.00907934,
-0.00871224,
-0.02612478
]
] |
[
[
0.00003599205558948074,
0.0005579375135018822,
-0.00021966196200283488
],
[
0.0005579375135018822,
0.00024532844562651107,
0.00021727238775097227
],
[
-0.00021966196200283488,
0.00021727238775097227,
0.000417397558620024
]
] | false
| null | null | null | null | null | 0.125538
| 0.055489
| null |
CO_5638020292111572402960957
|
563802029211157240296095783330243032534908638339445620171226393962992760412117495439067083748917862304352853844190505220202829206962973645413701656356147
|
12764393087440311302079835771885203755356330387639285593454420084667372971124128915153573241849477844202711639320517210429610496877351832417757955271511948
|
[
[
7.5988857,
0.11892474,
0.08671767
],
[
0.72095154,
7.69999432,
-0.03232855
],
[
1.22614293,
0.52815127,
6.40441706
]
] |
[
[
5.628242078237513,
7.7091985980247335,
1.734205018267573
],
[
5.527158369961924,
3.612913525631913,
4.515076710362754
],
[
5.384050830096517,
5.289678595748701,
2.2855757959068996
],
[
5.669344066032343,
3.5702422284414816,
0.4941060603608448
],
[
2.9990729458973733,
5.613276885724957,
0.030093468542158
],
[
2.5320059885419455,
4.422975289255768,
5.7698819106548696
],
[
3.2374587619639392,
1.9568335065359852,
0.3052473495113335
],
[
3.444503790119775,
3.877169414467524,
2.087340442754981
],
[
7.3665280909641195,
7.242428342205064,
3.9879194686448516
],
[
6.469934736216699,
1.2356575679202806,
5.807298992596106
],
[
1.764763954328562,
6.568064983787176,
2.118175335895915
],
[
2.686515915219689,
0.6125463423914697,
2.836203116333638
],
[
3.8847063972836104,
0.41628385714895216,
4.987197003421133
],
[
6.483436056334352,
3.574471325880718,
3.995215482165608
],
[
7.192354199074342,
5.555977346491837,
5.338010365697593
],
[
5.675692949082043,
6.954603569127764,
0.948772091008074
],
[
5.558312240566891,
5.596176297148706,
1.2520893769301475
],
[
5.713316978293171,
4.633239233641007,
0.2530867245897267
],
[
3.666930821898457,
6.248773695582364,
5.504265643466047
],
[
2.7453878705861277,
5.272948914857985,
5.125359871823725
],
[
2.4401920071561336,
2.3109990991680536,
0.9560232750233549
],
[
2.539447629285266,
3.3109710957669782,
1.8891359832005008
],
[
1.306711121009197,
3.490218147049767,
2.5841614923820715
],
[
7.918825854225056,
2.6939711383959537,
2.285579648444186
],
[
6.624731307500154,
2.610298639523301,
2.9274146688019647
],
[
7.433678119910903,
4.520177793908767,
4.307215698464692
],
[
7.239262245129109,
6.9208148025035445,
5.020275118676445
],
[
7.112247045026537,
7.875782544978727,
6.027212442888748
],
[
2.061839409645962,
5.402578415468887,
3.914922070895273
],
[
2.3039766645851523,
6.479954629504983,
3.06158240960974
],
[
3.2183610007292742,
7.4588830095525855,
3.4518995520068576
],
[
3.8894805525303537,
7.348624155670603,
4.669731760067517
],
[
0.8772864216554352,
1.5740053481718945,
0.9088807721457217
],
[
1.0516698204607828,
4.427626526162764,
3.5658592313795103
],
[
5.711869855053703,
1.8125548810010002,
2.587936863684191
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_77"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
8603765756768377833806933965072155975958192690388374228953741596088537286961734025998684442652641368151784239826865555939377660241019593024180389108798834
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_1285657265395815524911578
|
12856572653958155249115782547161961881779640553889763792111523328224692134242067420975577785388865550122794887402357134694535493196485154801696624306006586
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.220699
|
[
[
-0.01273474,
-0.02365431,
-0.04132244
],
[
-0.02973496,
0.01018944,
0.01888118
],
[
0.00505613,
0.0012006,
-0.03371298
],
[
-0.00451331,
0.00599424,
0.03688689
],
[
-0.06049376,
0.03400048,
-0.01101786
],
[
0.01024991,
0.00168531,
-0.00134076
],
[
-0.08608531,
-0.01017776,
-0.00261207
],
[
0.01559774,
-0.01144835,
-0.04069088
],
[
0.02600484,
0.00514551,
0.00140379
],
[
0.0075695,
-0.02749972,
0.00112264
],
[
-0.02821349,
-0.02024624,
0.01190001
],
[
0.03027275,
-0.01166657,
0.03552197
],
[
0.03604056,
0.00592762,
-0.0008037
],
[
-0.04050508,
-0.00663422,
0.00044835
],
[
0.0036686,
0.01368674,
0.02138781
],
[
-0.02162262,
-0.01734834,
0.00492806
],
[
0.04302495,
0.02573913,
0.0394797
],
[
-0.00813081,
-0.02075495,
0.05308421
],
[
0.00267334,
0.01338121,
-0.05784092
],
[
-0.01385438,
0.01770741,
-0.02436878
],
[
-0.01396074,
-0.02825136,
0.01760908
],
[
-0.0125594,
-0.00543792,
-0.02757365
],
[
0.00719113,
-0.03253772,
0.02986697
],
[
0.00950464,
0.03818874,
-0.03492119
],
[
-0.03864705,
0.03067596,
0.02604651
],
[
0.01464849,
0.03340318,
0.01036014
],
[
0.00799905,
0.04866527,
-0.01901981
],
[
0.01685112,
0.01843916,
0.02223896
],
[
0.03176414,
-0.01899312,
0.00121597
],
[
0.039275,
-0.03602295,
-0.0135797
],
[
0.01041159,
-0.00923869,
0.006653
],
[
-0.00982462,
0.0210412,
0.00959071
],
[
0.05630646,
-0.06626399,
-0.01934319
],
[
-0.0092308,
0.00677551,
-0.00640026
],
[
0.01600113,
0.01432947,
-0.01407772
]
] |
[
[
-0.00008967518820007488,
0.0005233555521371393,
-0.00023957943526122386
],
[
0.0005233555521371393,
0.0003239439168328676,
0.0002502268943356685
],
[
-0.00023957943526122386,
0.0002502268943356685,
0.00015581697845231722
]
] | false
| null | null | null | null | null | 0.089081
| 0.041721
| null |
CO_1486076671501884458874256
|
148607667150188445887425620731022089306333153360782992046326988188475969881178163766807289984234390639656013096572480043411346692548320258793214493339270
|
12253472183512560266069867327738935180309082756279418677539990356954852859722421815877204500439174621762389817206851347944145399808519920190690797486913476
|
[
[
7.59393796,
0.11864281,
0.08793013
],
[
0.72018224,
7.7007061,
-0.03251142
],
[
1.22634318,
0.52790949,
6.40507181
]
] |
[
[
5.628085349472657,
7.7097039522903845,
1.735176659095263
],
[
5.5218074085269935,
3.614785653305675,
4.517333162569318
],
[
5.3814411767338886,
5.290282036374254,
2.2860407480323524
],
[
5.6650010339881005,
3.57124256906213,
0.49517345191144635
],
[
2.997475248325551,
5.614405087870262,
0.029167663507335895
],
[
2.5322553099175598,
4.422781459965653,
5.769636505872146
],
[
3.2342906606995028,
1.954761453261351,
0.3057772442445814
],
[
3.443530539314406,
3.873852514180429,
2.0879295165750547
],
[
7.361857558863821,
7.243472097274771,
3.9891027918743194
],
[
6.467853169489038,
1.2356837435579737,
5.8092095859020425
],
[
1.7631656203650514,
6.567443373558715,
2.1185382972091187
],
[
2.685554768059597,
0.611893132376056,
2.835944343223632
],
[
3.884125974461496,
0.4166724081705035,
4.986540377683537
],
[
6.478026531909942,
3.575310592641988,
3.997475758962954
],
[
7.188068710029681,
5.55571775965223,
5.339599350384357
],
[
5.674191250671458,
6.95577290704892,
0.950034755908488
],
[
5.5562257754129805,
5.59729626504433,
1.2539129161501414
],
[
5.709142782554058,
4.634495779760988,
0.2543968700665835
],
[
3.666448434975501,
6.249521184012726,
5.5028424173123405
],
[
2.7449825385617146,
5.2728461828046695,
5.125208069022309
],
[
2.4374584778095443,
2.309647795940551,
0.9558925715711963
],
[
2.5374287384899032,
3.3098440282062334,
1.8888927301414709
],
[
1.3058977982058617,
3.4895103993055474,
2.584532963738116
],
[
7.91148174686684,
2.6942360819506073,
2.2869473118534662
],
[
6.617953545021212,
2.611556120364545,
2.930107700909569
],
[
7.427926732993919,
4.520446999272329,
4.3091850666858456
],
[
7.23507567551537,
6.922149322087741,
5.02234839305036
],
[
7.109785599701513,
7.876446656958488,
6.02959521338328
],
[
2.0625544626819834,
5.402273156392478,
3.914752757518886
],
[
2.303552836105504,
6.479281992597633,
3.0616965140795913
],
[
3.2168991082627763,
7.458730352018447,
3.4517847482989876
],
[
3.888705490996255,
7.34917366401267,
4.669274368646648
],
[
0.8752255379233786,
1.5732529976530953,
0.9083718328045226
],
[
1.0516952075003907,
4.427521974529327,
3.566305502828748
],
[
5.703872433109429,
1.8140186764069546,
2.5909594868188606
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_78"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
190886982981924335277017752655887125375512946368268106412269358009572474007059066314038166561701473608068932522225824990914528526771025553982694798659458
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_4669906656682262652301955
|
4669906656682262652301955210392114345398789234538763089353741892887475701834646753469320147979396671567672546204613543437195708944392877792035203987697565
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.221591
|
[
[
-0.0166192,
0.01362813,
-0.00753856
],
[
-0.03233005,
0.00583381,
0.02046972
],
[
0.00067276,
-0.00706566,
0.03234392
],
[
-0.00839323,
0.01745346,
0.04154823
],
[
-0.06791315,
0.04054477,
-0.03947169
],
[
0.00950722,
0.00192238,
0.00570953
],
[
-0.0597942,
-0.01716786,
-0.02147071
],
[
0.01911695,
-0.00310974,
-0.04356445
],
[
0.01841263,
-0.00162451,
0.04664076
],
[
0.00932386,
-0.03644798,
0.01022646
],
[
-0.01267473,
-0.02406716,
0.03032318
],
[
0.02302538,
-0.02625704,
0.04690247
],
[
0.03883848,
0.00677058,
0.00193379
],
[
-0.09312349,
-0.01277181,
0.0178864
],
[
-0.01173806,
0.16414894,
0.04788132
],
[
-0.02586374,
-0.0826153,
0.04464845
],
[
0.04286558,
0.05128773,
-0.05058857
],
[
0.00546887,
-0.05568763,
0.04892987
],
[
0.01105181,
-0.04334019,
0.04856226
],
[
0.02923795,
0.04284982,
-0.02453521
],
[
-0.00746687,
-0.00385167,
0.03597201
],
[
0.02666417,
-0.02804451,
-0.03997212
],
[
-0.0587419,
-0.01506143,
0.04538253
],
[
0.04101603,
0.01500308,
-0.04991316
],
[
-0.06753539,
-0.04653203,
-0.04238776
],
[
0.1228949,
0.05018347,
-0.02428364
],
[
0.02529568,
-0.06606938,
-0.07201003
],
[
0.01903961,
0.05638058,
-0.03050511
],
[
-0.03484283,
-0.07747206,
0.00647423
],
[
0.02044118,
-0.00373299,
-0.0687812
],
[
0.03896655,
0.03685151,
-0.02006807
],
[
-0.01964654,
0.04262174,
-0.02522964
],
[
-0.00037052,
-0.03764976,
0.02909461
],
[
-0.04572725,
-0.0175259,
-0.01017784
],
[
0.06094151,
0.0606146,
0.00956803
]
] |
[
[
-0.0002957812789474952,
0.0004477500549482491,
-0.0002732895701482452
],
[
0.0004477500549482491,
0.000505767659744895,
0.000312654674582554
],
[
-0.0002732895701482452,
0.000312654674582554,
-0.00031521823090130066
]
] | false
| null | null | null | null | null | 0.171392
| 0.065968
| null |
CO_1201861068740740244038598
|
12018610687407402440385987116235255984358153618391031798535600774491328613559803087441819562036403223444412920783266646411439678836089274397973918221533240
|
4542676686488800687303295555506403015427227490868338020948033893900069598495976872223880517599807084522711637071578178645772859323824474043454681463092362
|
[
[
7.58422548,
0.11808939,
0.09031019
],
[
0.7186721,
7.70210333,
-0.03287038
],
[
1.22673627,
0.52743488,
6.40635707
]
] |
[
[
5.627768890270307,
7.710695340625049,
1.7370861214718372
],
[
5.511309786007785,
3.6184615858403824,
4.521761064953074
],
[
5.376316190078176,
5.291466573518453,
2.286953669424121
],
[
5.6564773143582965,
3.5732067300357935,
0.4972683413928131
],
[
2.994336612688769,
5.616620237389693,
0.0273502695575577
],
[
2.532741280583528,
4.4224008028505235,
5.769155204444843
],
[
3.2280747229340307,
1.9506931927528592,
0.30681714095220214
],
[
3.4416177705387576,
3.8673399688693744,
2.0890870326422317
],
[
7.352689531612172,
7.245521246328673,
3.991425236116342
],
[
6.463764169003166,
1.23573507228579,
5.812960848514114
],
[
1.7600297171462838,
6.566222903806252,
2.119250646862559
],
[
2.683666557776465,
0.6106106685130026,
2.8354364568607147
],
[
3.8829824268889923,
0.4174353618101565,
4.985251605515607
],
[
6.467412205822973,
3.5769584681135944,
4.001911906173365
],
[
7.179657041564991,
5.555207965111736,
5.342718489658202
],
[
5.671237832019986,
6.958068306014972,
0.9525146968743521
],
[
5.5521265534518776,
5.599494652217009,
1.2574935554821245
],
[
5.700949609297914,
4.636962602555632,
0.2569683878264716
],
[
3.6654968762078863,
6.250988852336804,
5.500048666090595
],
[
2.7441844309788896,
5.272644561517777,
5.1249104594725186
],
[
2.4320955372806936,
2.3069948297549434,
0.955635351092418
],
[
2.533466673622701,
3.307631297887544,
1.8884148062623942
],
[
1.3043019161634601,
3.48812070500469,
2.585262230892715
],
[
7.897071379025467,
2.6947566834723866,
2.2896304885368655
],
[
6.604656638986896,
2.614025221276101,
2.935392521778552
],
[
7.416640597964278,
4.520975845505075,
4.313050223185677
],
[
7.22685785834481,
6.924769470537131,
5.026418261824056
],
[
7.104950439333908,
7.877750188616027,
6.034273753574912
],
[
2.0639538112441542,
5.401673594974289,
3.9144213277878603
],
[
2.3027186814717515,
6.477961143179708,
3.0619212258840904
],
[
3.2140280964985353,
7.458430542908714,
3.4515595171244584
],
[
3.8871802255035943,
7.350252568946219,
4.66837696100269
],
[
0.8711837225709794,
1.5717762380144564,
0.9073717922780143
],
[
1.0517444330155572,
4.4273166212697905,
3.5671817801184216
],
[
5.688186039675305,
1.8168929496750956,
2.5968903781616066
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_79"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
3112061325703829628640638713879250916743832627087977391100202308023908964525906648174723242595700262514592899439049253366034951933454870286252008641110621
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_6036778657439170587926530
|
6036778657439170587926530635891725618321086855009964463976412332784970128387738493297043873564050113140633783662785195330946127404115036077578788579834730
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.222648
|
[
[
-0.01910388,
0.02379515,
0.00684167
],
[
-0.04241231,
0.0057355,
0.02666096
],
[
0.00287445,
-0.0029798,
0.04191188
],
[
-0.00958045,
0.00778395,
0.04424628
],
[
-0.05818662,
0.03916601,
-0.0307643
],
[
0.01103664,
0.01013999,
0.00263935
],
[
-0.04683377,
-0.01988122,
-0.02915611
],
[
0.02011927,
0.00037555,
-0.045014
],
[
0.01833348,
-0.0037611,
0.0462612
],
[
0.01167528,
-0.01831955,
0.01003932
],
[
-0.01078594,
-0.02355946,
0.02523952
],
[
0.02363349,
-0.01571667,
0.0391084
],
[
0.03685448,
0.0066908,
0.00184085
],
[
-0.06040702,
0.01039448,
0.01878949
],
[
-0.00913222,
0.14628016,
0.04972904
],
[
-0.01562633,
-0.04902326,
0.01887137
],
[
0.02974267,
0.00919513,
-0.0468554
],
[
0.01619086,
-0.03102697,
0.02394339
],
[
0.00865482,
-0.03054769,
0.05194016
],
[
0.03304692,
0.02273617,
-0.01330852
],
[
-0.0019505,
-0.00688434,
0.02776537
],
[
0.0263723,
-0.02089117,
-0.01881438
],
[
-0.0536033,
-0.01394813,
0.02483976
],
[
0.02505502,
-0.00173185,
-0.04214675
],
[
-0.02769819,
-0.02877898,
-0.04719958
],
[
0.09293023,
0.03403392,
-0.01962583
],
[
0.02615406,
-0.05106829,
-0.05206438
],
[
0.01380036,
0.01992652,
-0.03728567
],
[
-0.04541458,
-0.0630802,
-0.01366886
],
[
0.01772956,
-0.00763405,
-0.05624575
],
[
0.03687251,
0.03066673,
-0.02525185
],
[
-0.01824315,
0.03372057,
-0.0194188
],
[
-0.02399103,
-0.02529855,
0.04687322
],
[
-0.04088761,
-0.02056161,
-0.00866194
],
[
0.0327805,
0.03405225,
-0.00205911
]
] |
[
[
-0.0005080926094112682,
0.0003601748474596141,
-0.00038706060989103156
],
[
0.0003601748474596141,
0.00028542583511901416,
0.00029764706575351375
],
[
-0.00038706060989103156,
0.00029764706575351375,
-0.0003951011653658503
]
] | false
| null | null | null | null | null | 0.154772
| 0.05401
| null |
CO_1019871090061670688491512
|
10198710900616706884915121357056840290471642717676187495485867653971186046076519332334390419072999375835426827289016588920796924025632935046747090450092332
|
11983035488252222362108814699458765933258483788071610054323882041746355700442667809923552510201367531531273013070374282036561944282462664053158511479631951
|
[
[
7.5799701,
0.11757502,
0.09154959
],
[
0.71774009,
7.70242446,
-0.03320182
],
[
1.22705686,
0.52700604,
6.40710849
]
] |
[
[
5.627413351236513,
7.710720040004184,
1.7378786593757203
],
[
5.506392847401394,
3.6197504430123053,
4.524059865362999
],
[
5.373976844592942,
5.291520992213114,
2.2876376984443234
],
[
5.652552048474285,
3.5738881511298097,
0.4985600704743746
],
[
2.99230653050114,
5.617602229474672,
0.0261712994418619
],
[
2.5330572267297726,
4.421851325354759,
5.7690607115216315
],
[
3.2248337012799126,
1.9485258813444024,
0.307166799587199
],
[
3.4408726529546296,
3.86403434790065,
2.0893364564424792
],
[
7.3486466602115295,
7.2458276848766054,
3.9928879709044107
],
[
6.462192034009448,
1.2350994380203253,
5.814985445802495
],
[
1.7583733383987705,
6.56513723308736,
2.1197212987853744
],
[
2.683067474960108,
0.6096597367132272,
2.83564373358416
],
[
3.882912403871071,
0.417567306993477,
4.984865078328362
],
[
6.462026026685092,
3.577172210199067,
4.004204305682662
],
[
7.17582667361692,
5.555555842459352,
5.344621895001846
],
[
5.66962496432333,
6.958054013926657,
0.9539358153318331
],
[
5.550525521665291,
5.600430267353683,
1.2587810703798603
],
[
5.6972334026740725,
4.637320595033431,
0.258499937924151
],
[
3.665127247895042,
6.250861670852459,
5.499175150120178
],
[
2.7440172985810416,
5.2724414470992365,
5.124655075765405
],
[
2.429595555993932,
2.3055652349649365,
0.9557897265625853
],
[
2.5318339932528464,
3.306168103445023,
1.8879329410756636
],
[
1.303125259558443,
3.4871428540467377,
2.585921287012108
],
[
7.8909285692078,
2.6946781142349483,
2.290653385410595
],
[
6.598241600323012,
2.6144324328100343,
2.9376464396836837
],
[
7.412469117196825,
4.521048347034366,
4.314789017066045
],
[
7.223325711779549,
6.924873234314104,
5.0278699080760765
],
[
7.102902453204414,
7.878062011453416,
6.036295615035624
],
[
2.064291613199271,
5.400485721327751,
3.9143239663906186
],
[
2.30238020625104,
6.476936044128203,
3.061505172734383
],
[
3.212887506439069,
7.458080811866438,
3.451286891118947
],
[
3.8862834257597916,
7.350525380462748,
4.667806304855781
],
[
0.8693238881710624,
1.5707261654190625,
0.9071230499358679
],
[
1.051392229587715,
4.426811293089512,
3.567511693952518
],
[
5.681587102759269,
1.8183109042958432,
2.5997978974624782
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_80"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
9890290623462002263554484497640856789217461608371657002170478940372577678935655840335099480919390073316041088653675795209002080688110542298980770274400454
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_2504117724615305554629664
|
2504117724615305554629664060355593794151192255438410524361785557343063550419805298653064291143600838616752826421731713730826555415633712705327805991515762
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.223822
|
[
[
-0.02551041,
0.050146,
0.04413707
],
[
-0.06862553,
0.00544243,
0.04272464
],
[
0.00862397,
0.00755393,
0.06685712
],
[
-0.01266641,
-0.0175035,
0.05125744
],
[
-0.03309959,
0.03559334,
-0.00827109
],
[
0.01493063,
0.03152497,
-0.00533719
],
[
-0.01304181,
-0.02703193,
-0.04920672
],
[
0.02229021,
0.00906218,
-0.04893417
],
[
0.01816279,
-0.00941133,
0.04536466
],
[
0.01775931,
0.02890172,
0.0094557
],
[
-0.00583863,
-0.02237808,
0.01228505
],
[
0.02518571,
0.01169576,
0.01875696
],
[
0.03169668,
0.00641437,
0.00155007
],
[
0.02448832,
0.07047036,
0.02107569
],
[
-0.00233636,
0.09981442,
0.05432093
],
[
0.01110159,
0.03901679,
-0.04849588
],
[
-0.00440386,
-0.10146543,
-0.03741231
],
[
0.04389055,
0.03337275,
-0.04052861
],
[
0.00276759,
0.00268453,
0.06105858
],
[
0.04300159,
-0.02969723,
0.01607937
],
[
0.01252353,
-0.0147996,
0.00655274
],
[
0.02628371,
-0.00204292,
0.03643257
],
[
-0.04050137,
-0.01149818,
-0.0288143
],
[
-0.01561426,
-0.04478269,
-0.022066
],
[
0.07588689,
0.01791137,
-0.0593594
],
[
0.01472761,
-0.00777098,
-0.00729079
],
[
0.02866869,
-0.01217886,
-0.00025058
],
[
0.00019205,
-0.07512081,
-0.05486704
],
[
-0.07314683,
-0.0257879,
-0.06642363
],
[
0.0106328,
-0.01788955,
-0.02402142
],
[
0.03155065,
0.01444875,
-0.03869095
],
[
-0.01454355,
0.01064673,
-0.00455253
],
[
-0.08519947,
0.00682191,
0.09310011
],
[
-0.02811661,
-0.0282119,
-0.00459267
],
[
-0.04172018,
-0.03395143,
-0.03189343
]
] |
[
[
-0.0010491208822911817,
0.0001296056984630792,
-0.0006816611451081287
],
[
0.0001296056984630792,
-0.0002808781529812222,
0.00026021309672577146
],
[
-0.0006816611451081287,
0.00026021309672577146,
-0.0005922979449832202
]
] | false
| null | null | null | null | null | 0.126385
| 0.058266
| null |
CO_2309459150536872943208687
|
2309459150536872943208687398275880774455454331939922010520657700630390932953237045713000029237155657306469538927937372035124053954791869330056515806013003
|
10410129459525236670273594258466193385665069370515758144748393791271804892976962069524959739113195975599198128819366332810418837301534179307245720437640310
|
[
[
7.56890171,
0.11623713,
0.09477331
],
[
0.7153159,
7.70325975,
-0.03406389
],
[
1.22789073,
0.52589062,
6.40906297
]
] |
[
[
5.626476932856198,
7.710783058153348,
1.7399434460990237
],
[
5.4936131786230415,
3.623103813074727,
4.530036641324581
],
[
5.367889366691554,
5.291662424939522,
2.2894174849578572
],
[
5.642344838627859,
3.5756608800782614,
0.5019191111176795
],
[
2.9870242132650118,
5.620157328176912,
0.0231037523980871
],
[
2.5338741755103245,
4.420421808566653,
5.768815811583702
],
[
3.2164096010391887,
1.9428884590842297,
0.3080755180734667
],
[
3.4389316177894638,
3.855435018415637,
2.08998733932682
],
[
7.338131255622468,
7.2466247930195085,
3.9966923740717353
],
[
6.4580989669713,
1.2334454027818131,
5.820253137316092
],
[
1.7540681330621215,
6.5623129713936175,
2.1209456207744273
],
[
2.6815070614791567,
0.6071861512945935,
2.8361832567217458
],
[
3.8827232088061745,
0.41791055863537147,
4.983860047963328
],
[
6.4480254368061045,
3.5777290001760185,
4.010164943081666
],
[
7.165865184022119,
5.5564607865471425,
5.349572375584478
],
[
5.6654236779916545,
6.958015668313026,
0.9576348010837279
],
[
5.546354889888513,
5.602863234779571,
1.2621317076389276
],
[
5.687569012742734,
4.63825147837162,
0.2624835017980207
],
[
3.664159385429796,
6.2505310734181805,
5.496903539634494
],
[
2.743578036938621,
5.271913256302256,
5.123991136230563
],
[
2.4230977266509544,
2.301846813831975,
0.9561903867336367
],
[
2.5275880432173388,
3.302362517023288,
1.886679260764543
],
[
1.3000679159999249,
3.48459917528585,
2.5876354710433476
],
[
7.874957661109625,
2.6944748811787638,
2.293311412247235
],
[
6.58156802264142,
2.6154928237417296,
2.9435058759607973
],
[
7.401620603106575,
4.521237222106693,
4.319311210536063
],
[
7.214137955071153,
6.925143233666554,
5.031645993406326
],
[
7.097570204612287,
7.878872383170155,
6.041556347500888
],
[
2.065165700075134,
5.397395228370286,
3.9140721203204367
],
[
2.301496036728382,
6.474269343509942,
3.0604240978766803
],
[
3.2099179424380786,
7.457171079303323,
3.4505781303850265
],
[
3.8839455514543126,
7.351235253205116,
4.666322383584793
],
[
0.8644916806054198,
1.5679953964082303,
0.9064746292362252
],
[
1.0504765755610832,
4.425496834782649,
3.568370095488644
],
[
5.6644381536171196,
1.8220005873048069,
2.607356858404239
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_81"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
7649088574987091195817402363012524092542295234799595274786192304168102444277236914566775325684290035801046106709187615591823225268801287666933686909576259
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_1198706603385801452597843
|
11987066033858014525978432096319644295835775882880745283389395598098545185393908968366824178797776038399904282631478758219742283211982711651132094819219756
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.225191
|
[
[
-0.02484085,
0.04213954,
0.03324256
],
[
-0.04664559,
0.00564141,
0.03188812
],
[
0.01404716,
0.01198803,
0.04902813
],
[
-0.00995431,
-0.00331897,
0.03865854
],
[
-0.01299282,
0.03208183,
0.01916646
],
[
0.01328889,
0.02356748,
0.00138085
],
[
-0.00745581,
-0.02841252,
-0.05120124
],
[
0.02159001,
0.01326639,
-0.04637599
],
[
0.02015206,
-0.0099415,
0.03213512
],
[
0.01794447,
0.01534466,
0.0110524
],
[
-0.00405266,
-0.0193939,
0.00347932
],
[
0.02767864,
0.02849372,
0.00336238
],
[
0.0201526,
-0.00077357,
-0.00265905
],
[
0.01679153,
0.05081676,
0.00240494
],
[
0.01619559,
0.02249184,
-0.00014457
],
[
0.01095842,
0.02257604,
-0.03881482
],
[
-0.01500753,
-0.05710128,
0.00103388
],
[
0.04284977,
0.00394266,
-0.03325113
],
[
-0.02158027,
0.01958047,
0.01646348
],
[
0.02322017,
-0.02224801,
-0.02347901
],
[
0.00352211,
-0.01676881,
0.00708298
],
[
0.00629122,
-0.01150938,
0.04081898
],
[
-0.01786401,
-0.00696947,
-0.04299349
],
[
-0.01737281,
-0.03675733,
-0.00283963
],
[
0.03116586,
0.00950816,
-0.04089961
],
[
-0.0212512,
0.01543838,
0.02988131
],
[
0.02682648,
0.00464433,
0.00544535
],
[
-0.00320712,
-0.03448322,
-0.03463315
],
[
-0.03293002,
-0.00327996,
-0.0297965
],
[
0.00948903,
-0.01882584,
-0.00728988
],
[
0.02381592,
-0.01707043,
-0.01823368
],
[
-0.0087043,
0.00079896,
0.0028569
],
[
-0.07527854,
0.0062911,
0.08182786
],
[
-0.01561648,
-0.03153858,
-0.01363669
],
[
-0.0112256,
-0.010219,
-0.0249611
]
] |
[
[
-0.0008402831014521817,
0.00027402594963642603,
-0.0006048076332034817
],
[
0.00027402594963642603,
-0.00011708185450012029,
0.0002121964117977473
],
[
-0.0006048076332034817,
0.0002121964117977473,
-0.0004845807633944474
]
] | false
| null | null | null | null | null | 0.111365
| 0.041534
| null |
CO_2261042276315934326796077
|
226104227631593432679607722160072462353245861638004995034869273958721230791894416915071535984790801367186671309481137608528687293459464147229016605508110
|
1525728370053796794508987291687414619748477054165948433557749584218559360059701475936410428099277507498431704040488656537343380650633225798629923381861778
|
[
[
7.56583534,
0.11564459,
0.0965253
],
[
0.71441299,
7.70379862,
-0.03455076
],
[
1.22882952,
0.52529663,
6.41028128
]
] |
[
[
5.626567189812396,
7.711456896633528,
1.7414867968291272
],
[
5.489236392329835,
3.624271338091831,
4.533273754092367
],
[
5.3665377974303325,
5.291817162752276,
2.2911909516059543
],
[
5.639200729838994,
3.5761286108859567,
0.5040450639870534
],
[
2.9850459274034296,
5.621596115756384,
0.0219752603100942
],
[
2.5350175239463697,
4.42017805240069,
5.76912646875968
],
[
3.213619494140959,
1.9405729885155611,
0.3080870780409972
],
[
3.438992713519103,
3.8524446807807107,
2.089990696648378
],
[
7.33562920115069,
7.246816570175865,
3.999174897941487
],
[
6.458029591277724,
1.2329308263574077,
5.823112037101619
],
[
1.7527350094166323,
6.561176845285573,
2.121603095702905
],
[
2.681750660846596,
0.6063158945076692,
2.836961558234321
],
[
3.883844897651902,
0.41791099477417615,
4.98414145525076
],
[
6.444283650661705,
3.578586843183748,
4.013204208231308
],
[
7.163451832538522,
5.557772147211661,
5.352692512636731
],
[
5.664685897419885,
6.958532161900306,
0.9587448056420738
],
[
5.545491058167985,
5.60271110307235,
1.263286887031089
],
[
5.6851983926077345,
4.639002709460334,
0.2638048607678402
],
[
3.664617767036243,
6.2504239175698295,
5.497211516913015
],
[
2.744532897401731,
5.271380362540767,
5.124328015517338
],
[
2.421225011046441,
2.300357913824946,
0.9565893520368227
],
[
2.52674413630296,
3.3009819667443314,
1.8868444579507906
],
[
1.2988389509271057,
3.483574997276574,
2.5881161169115225
],
[
7.870127676682954,
2.6938233887062615,
2.2947181270612136
],
[
6.577362465371564,
2.6159668941417427,
2.9456117794587215
],
[
7.399034550266924,
4.521129480598688,
4.321594898805925
],
[
7.212296854298435,
6.92507610724581,
5.033698681117755
],
[
7.096862410520746,
7.878326403256959,
6.043588917342177
],
[
2.0651693799502113,
5.396031228089836,
3.9135330792513074
],
[
2.301711824104239,
6.473199262678329,
3.0599700509048846
],
[
3.2097326422133676,
7.457087859555848,
3.4501683236146783
],
[
3.883670488594421,
7.351645364984153,
4.666137630622394
],
[
0.8619890121486937,
1.5670953866597743,
0.9073220087460991
],
[
1.050184019851453,
4.424740725097299,
3.5688216483439126
],
[
5.658674350725391,
1.8228632842113872,
2.610299340752905
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_82"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
4901185920946552766900625279898129427447749247112992737287657032183328998962459564277458230824577197612600329825800299348164149350309493930662409169467647
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_1637562361717904398459179
|
1637562361717904398459179822074561773398029793697731534989138513615537994434466261211199789239902340483635484835676888124828717664477974504905857539138978
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.225742
|
[
[
-0.02343095,
0.01828473,
0.00044628
],
[
0.01810958,
0.00610507,
0.00006578
],
[
0.03017764,
0.0249933,
-0.00428661
],
[
-0.0017973,
0.03905138,
0.00084104
],
[
0.04736692,
0.02174282,
0.10260332
],
[
0.00830666,
-0.00012687,
0.02160471
],
[
0.0092549,
-0.03233582,
-0.0570804
],
[
0.01927032,
0.02565459,
-0.03889541
],
[
0.02611453,
-0.01167088,
-0.00719454
],
[
0.01842022,
-0.02530014,
0.01578789
],
[
0.00117804,
-0.01047216,
-0.02259301
],
[
0.0351961,
0.0794203,
-0.04311674
],
[
-0.01422492,
-0.02193445,
-0.01512688
],
[
-0.00472727,
-0.00714305,
-0.05389826
],
[
0.0708628,
-0.208758,
-0.1612252
],
[
0.01085166,
-0.02642487,
-0.01122865
],
[
-0.04630728,
0.07583054,
0.11598354
],
[
0.03967774,
-0.08366684,
-0.01196394
],
[
-0.09476379,
0.06953925,
-0.11763853
],
[
-0.0349753,
-0.00073316,
-0.13964837
],
[
-0.02315318,
-0.0225998,
0.00883487
],
[
-0.05301614,
-0.03989527,
0.05354678
],
[
0.04965295,
0.00675158,
-0.08516927
],
[
-0.02309818,
-0.01315374,
0.0547968
],
[
-0.10332316,
-0.01581031,
0.01412811
],
[
-0.12949097,
0.08311401,
0.13978073
],
[
0.02167196,
0.05571792,
0.02297023
],
[
-0.01312708,
0.08637134,
0.02706832
],
[
0.08656435,
0.06432374,
0.07791838
],
[
0.00562749,
-0.02187263,
0.04200227
],
[
0.00128614,
-0.11169166,
0.04334265
],
[
0.0088783,
-0.02843359,
0.02449729
],
[
-0.04553676,
0.00456817,
0.04822306
],
[
0.02171133,
-0.0418366,
-0.04123351
],
[
0.08079267,
0.06239111,
-0.00414272
]
] |
[
[
-0.00023036828474984575,
0.0007064013388454508,
-0.0003940834997858933
],
[
0.0007064013388454508,
0.000320203885975965,
0.00008597214452625224
],
[
-0.0003940834997858933,
0.00008597214452625224,
-0.00021100763524510422
]
] | false
| null | null | null | null | null | 0.273121
| 0.080709
| null |
CO_5624434009037343588094144
|
562443400903734358809414423092725699715692018767687524635293818322611104840810193506930446681081698746914432101659444768245948833275583031206491749938785
|
9724339865924145498088323783750250751004918750593171277548997881244438735444877775631444868131211866656747585256891450345362601365453697372577155974924118
|
[
[
7.55663623,
0.11386695,
0.10178128
],
[
0.71170427,
7.70541524,
-0.03601138
],
[
1.23164589,
0.52351464,
6.41393623
]
] |
[
[
5.626829376275529,
7.713476637144426,
1.7461227866581535
],
[
5.476118738998412,
3.6277757585272474,
4.5429800504648865
],
[
5.362481725507883,
5.292280655702151,
2.2965135058146076
],
[
5.629772776184292,
3.5775318594531758,
0.510422570537544
],
[
2.9791085553158694,
5.6259147134279965,
0.0185864416164658
],
[
2.5384415220978505,
4.41944644910425,
5.770059791908114
],
[
3.205254621675843,
1.9336264484273378,
0.30811970050216403
],
[
3.439171666506753,
3.8434712437639833,
2.0900045415846678
],
[
7.328123835636341,
7.2473917563311545,
4.00662346787176
],
[
6.4578176556375695,
1.231385848516169,
5.831692064471023
],
[
1.7487398510265366,
6.557767527965167,
2.123576002789303
],
[
2.6824786245478327,
0.6037045660046909,
2.8392979226167148
],
[
3.887200871359829,
0.4179124901896167,
4.9849866532598375
],
[
6.433066410267168,
3.5811616766897085,
4.022319212825829
],
[
7.156213867298052,
5.561706877709837,
5.362052371761948
],
[
5.66246568655157,
6.9600805310025455,
0.9620784814809019
],
[
5.542894143997561,
5.602253600887057,
1.2667558211238745
],
[
5.678085758518331,
4.641256355353088,
0.2677692209758446
],
[
3.6659868802792177,
6.25010219507129,
5.4981366893454116
],
[
2.747391729331592,
5.269781026201656,
5.125340786758296
],
[
2.415611023351078,
2.295891061427894,
0.9577851162066137
],
[
2.524212317937275,
3.2968399242467377,
1.8873403805934406
],
[
1.2951566032646278,
3.4805023039410807,
2.5895567708097347
],
[
7.855643783015918,
2.691870698155414,
2.298933605234225
],
[
6.5647531752398685,
2.6173908084084365,
2.9519251364156633
],
[
7.391277387030901,
4.520806444044197,
4.32844561293595
],
[
7.206771914997146,
6.92487447960335,
5.039857800976781
],
[
7.094734346922609,
7.876687302207927,
6.049689730126247
],
[
2.065177427850059,
5.391938879910703,
3.9119162798149274
],
[
2.3023548578132242,
6.469988373195975,
3.0586096646369363
],
[
3.209171233766035,
7.456838461716301,
3.4489395084988654
],
[
3.8828393955279568,
7.352876335443262,
4.665582933067377
],
[
0.8544911128244559,
1.5643959638443754,
0.9098610488819313
],
[
1.0493080433643405,
4.422472006204198,
3.5701761395508553
],
[
5.64139912354983,
1.8254540352882536,
2.619119519869959
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_83"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
9603697746417849630094017201699512762987265252888541406185545238207663137774045299465767046630444234584997731197764814514293502008254343900826952282761079
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_2188828492870367045581067
|
2188828492870367045581067009681700440338018210248225757376443560521522981188902056440778375734374157175310345215678054688659912576701000085965224787228055
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.226168
|
[
[
-0.02380867,
0.0276198,
0.01334429
],
[
-0.00724353,
0.00604752,
0.01250269
],
[
0.02382654,
0.01984711,
0.01680711
],
[
-0.00510536,
0.02218056,
0.01588042
],
[
0.02354507,
0.02579735,
0.06954267
],
[
0.01024651,
0.00904209,
0.01369355
],
[
0.00245414,
-0.03083748,
-0.0546594
],
[
0.0202043,
0.02073952,
-0.04181162
],
[
0.02374298,
-0.01099388,
0.00838235
],
[
0.0182777,
-0.00928129,
0.01395702
],
[
-0.00104497,
-0.01405348,
-0.01252445
],
[
0.03226238,
0.05919497,
-0.02472124
],
[
-0.00056687,
-0.01353961,
-0.01022363
],
[
0.00343721,
0.01598549,
-0.03144672
],
[
0.04942331,
-0.11687087,
-0.09779113
],
[
0.0111618,
-0.0069663,
-0.02206369
],
[
-0.03380747,
0.02292186,
0.07023956
],
[
0.04098592,
-0.04851033,
-0.02019288
],
[
-0.06570399,
0.04967316,
-0.06413056
],
[
-0.01212199,
-0.00944091,
-0.09366049
],
[
-0.01264215,
-0.02027144,
0.00821434
],
[
-0.02965813,
-0.02878084,
0.04853706
],
[
0.02292883,
0.00129201,
-0.0685437
],
[
-0.02110371,
-0.02249064,
0.03194586
],
[
-0.05000467,
-0.00573688,
-0.00778533
],
[
-0.08680378,
0.05658173,
0.09652036
],
[
0.02376161,
0.03508497,
0.01628016
],
[
-0.00899337,
0.03848794,
0.00255546
],
[
0.03931806,
0.03747245,
0.03528452
],
[
0.00694145,
-0.02083005,
0.02224021
],
[
0.01028662,
-0.07381829,
0.01870009
],
[
0.00212987,
-0.01661103,
0.01601211
],
[
-0.05766121,
0.00527842,
0.06161356
],
[
0.00658032,
-0.03794162,
-0.03015779
],
[
0.04475526,
0.03372797,
-0.01254079
]
] |
[
[
-0.000470608315095444,
0.0005302603526793392,
-0.000476895131336072
],
[
0.0005302603526793392,
0.00015711709104474782,
0.00013158742130111103
],
[
-0.000476895131336072,
0.00013158742130111103,
-0.00030789865711164925
]
] | false
| null | null | null | null | null | 0.160202
| 0.055056
| null |
CO_1099789846554043932683664
|
10997898465540439326836645293903994064457466509402406093251612969830204039040016806301226595086183495326082758234191950073375174288026120445275249747778909
|
13201476200296275981517008373338970889626529504101117124227765182607033111253117810524566381167258511411417324044082679757836430480176082251222303283152969
|
[
[
7.56027306,
0.11456973,
0.09970335
],
[
0.71277515,
7.70477611,
-0.03543393
],
[
1.23053245,
0.52421914,
6.41249126
]
] |
[
[
5.6267243791873724,
7.712677836016311,
1.7442908416190808
],
[
5.481306726992513,
3.626390596575225,
4.539141882565658
],
[
5.364085019389935,
5.292097283402476,
2.294409580017253
],
[
5.633500732347298,
3.576977129493399,
0.5079011539812892
],
[
2.9814554770753428,
5.624207719525475,
0.019925653481998498
],
[
2.537086920514605,
4.419735603414329,
5.769691011295702
],
[
3.2085625206524284,
1.9363727011762308,
0.308106498496562
],
[
3.4391002332571587,
3.8470185053919175,
2.089999628092796
],
[
7.331091176992249,
7.247164287940115,
4.003678849379072
],
[
6.457900828109748,
1.2319964603279092,
5.828300482820022
],
[
1.7503199829393536,
6.559115262476651,
2.122796105368629
],
[
2.6821903691194393,
0.6047368302646104,
2.8383744868809484
],
[
3.885872672673052,
0.41791197251327833,
4.984652640198675
],
[
6.437502391237914,
3.5801439217633484,
4.018715124879895
],
[
7.159075688079952,
5.560151431948743,
5.358351892048359
],
[
5.663342389315615,
6.959468163730909,
0.9607611271780767
],
[
5.543919972659112,
5.602434263880098,
1.2653849253074612
],
[
5.680897595924756,
4.640365371538974,
0.2662019774506371
],
[
3.6654446095313054,
6.250229312999214,
5.497771082494874
],
[
2.7462606010946757,
5.270413230059724,
5.124940740408341
],
[
2.417831114980057,
2.2976569867722354,
0.9573121966196098
],
[
2.52521325848043,
3.2984773937897325,
1.8871443736990878
],
[
1.2966131472720404,
3.4817170801655166,
2.588987054341172
],
[
7.861370831317481,
2.692642924006816,
2.2972662426082078
],
[
6.569739365896833,
2.616828120136452,
2.9494284570758964
],
[
7.394344321179631,
4.520934181359349,
4.325737111809574
],
[
7.208955935376219,
6.924954132391639,
5.037422974095127
],
[
7.095574890678693,
7.877335141784224,
6.047278244166908
],
[
2.065173774395529,
5.393556711888349,
3.912555509535301
],
[
2.302099889985798,
6.471257681301229,
3.0591477469106048
],
[
3.20939236724178,
7.45693709092688,
3.4494254057764038
],
[
3.883167089587061,
7.352389826808621,
4.665802183041597
],
[
0.8574569665958839,
1.5654632450496047,
0.9088567547529832
],
[
1.0496546422509476,
4.42336888237232,
3.569640645778683
],
[
5.648231359154769,
1.8244302180714262,
2.615631339542989
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_84"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
2900884880170821394060532952380829059733214841795370841058696255739347360080406821374889210679045898050259553186550581995865919534377407500714410976038910
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_1238848313564630021525834
|
12388483135646300215258340920609274413414994557613150236879961625288836235081884392812914248990111661755046998898102934365912107922862573101740526616750807
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.227693
|
[
[
-0.02196493,
0.00548631,
-0.01487915
],
[
0.02475926,
0.00362498,
-0.00726358
],
[
0.02496432,
0.01995465,
0.01554139
],
[
-0.00088777,
0.01431435,
0.00491926
],
[
0.01000386,
0.02623185,
0.04338376
],
[
0.00996476,
0.01154825,
0.00625074
],
[
-0.00767882,
-0.02475211,
-0.04236707
],
[
0.00008232,
0.01574823,
-0.03884434
],
[
0.02595825,
-0.00688841,
-0.00863014
],
[
0.01836754,
-0.0069865,
0.01214772
],
[
0.01010672,
-0.0126701,
-0.0058366
],
[
0.02616712,
0.03501518,
-0.01263525
],
[
-0.01276531,
-0.01954445,
-0.01385688
],
[
-0.03894382,
-0.00187453,
-0.02586186
],
[
0.04513776,
-0.0994188,
-0.06033741
],
[
0.00151969,
-0.00892206,
0.0260206
],
[
-0.0257216,
0.04667622,
0.03300492
],
[
0.03210461,
-0.02438352,
0.00115558
],
[
-0.05063685,
0.03450403,
-0.0286939
],
[
-0.01507942,
-0.01103874,
-0.07604791
],
[
-0.01867996,
-0.03103377,
0.00087617
],
[
-0.00404015,
-0.03608715,
0.02319683
],
[
0.00306931,
0.01603242,
-0.03654504
],
[
-0.01512452,
-0.00502682,
0.04887347
],
[
-0.04102432,
0.02344578,
0.02508718
],
[
-0.05017554,
0.01151288,
0.02847882
],
[
0.02231984,
0.00793463,
0.01902585
],
[
-0.00797149,
0.05105147,
0.02027993
],
[
0.03287741,
0.01444382,
0.03227097
],
[
-0.00117137,
-0.00612392,
0.01319593
],
[
0.01723389,
-0.04267557,
0.0036879
],
[
0.00749446,
-0.00796533,
0.00267494
],
[
-0.03356443,
-0.00486524,
0.03461065
],
[
0.00443073,
-0.00935991,
-0.0052731
],
[
0.02886844,
0.02209188,
-0.01761035
]
] |
[
[
-0.0001908612671225417,
0.0006236004114834229,
-0.00044172762279268433
],
[
0.0006236004114834229,
0.0002395152787889189,
0.00007173331485926523
],
[
-0.00044172762279268433,
0.00007173331485926523,
-0.0001825417099482869
]
] | false
| null | null | null | null | null | 0.124748
| 0.041217
| null |
CO_1260370289675010195426509
|
12603702896750101954265095174516769907236220881608258455491736143798253635323689628676176440540571046040780222920192407742599762552278422313360801167139896
|
10832454864637685151021747658114635401212472670171574757709837770977224001603461694609604530069007765795053648110561598590829292769128722188110849097287582
|
[
[
7.55709667,
0.1133324,
0.10226413
],
[
0.711205,
7.70520922,
-0.03610467
],
[
1.23209211,
0.5233035,
6.41427103
]
] |
[
[
5.626457439047032,
7.713238412457996,
1.7465844394068788
],
[
5.476388462025178,
3.6273188410661454,
4.543612499487896
],
[
5.362882036507259,
5.292002922825163,
2.297066799744103
],
[
5.629833155419173,
3.577332381905009,
0.5109390495600018
],
[
2.9791873156995465,
5.625915701238422,
0.019532489354557196
],
[
2.5387841679935903,
4.419188159811541,
5.770548491741791
],
[
3.2053600079273576,
1.932965862812107,
0.3076218674864863
],
[
3.43949961945459,
3.843359725647725,
2.0897208673672685
],
[
7.328612885063709,
7.246524589923461,
4.0072339772377035
],
[
6.458727842519988,
1.2306901339612932,
5.832498505765648
],
[
1.7485070031303904,
6.557294082459738,
2.123505380600272
],
[
2.683182549105081,
0.60418492209631,
2.839268525424548
],
[
3.8877239616096446,
0.41737763904220965,
4.985301109459267
],
[
6.433500740729501,
3.580769828876773,
4.022446108820736
],
[
7.157212983002489,
5.5595558131844065,
5.361423769650989
],
[
5.662529506490039,
6.959439937435819,
0.9620829839348368
],
[
5.5425074566628165,
5.6020116286221375,
1.2679325868393136
],
[
5.67863277968871,
4.640160980494465,
0.2678104332753189
],
[
3.665311694182336,
6.250236322587661,
5.497688190961114
],
[
2.7473695816743873,
5.269271750280742,
5.124471241741069
],
[
2.4154990127375573,
2.2954009550164556,
0.9580387368568191
],
[
2.5238882816456414,
3.296200275703451,
1.8881202653814089
],
[
1.295436549097591,
3.480306751439645,
2.588835343844468
],
[
7.855813266549848,
2.6909450897054654,
2.299873579134066
],
[
6.564532331733623,
2.6167578070626423,
2.9523225107444957
],
[
7.390611764199254,
4.520821810683332,
4.330211464091352
],
[
7.207342946773062,
6.924574301549013,
5.040604593254904
],
[
7.09489350284341,
7.876397920354089,
6.050284156184222
],
[
2.065662146152792,
5.392073660814627,
3.912546518465479
],
[
2.3023253688569145,
6.46937800263363,
3.0590400002583307
],
[
3.209193992742297,
7.455485079029799,
3.449381681604204
],
[
3.882886342739245,
7.3521677394315725,
4.666086123396277
],
[
0.853770175644501,
1.5643499639614873,
0.910690641616635
],
[
1.0493693064768357,
4.421771939665303,
3.569938676903127
],
[
5.642323335141291,
1.8253981554772096,
2.6194035324779352
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_85"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
914471125117481250300301893002033447188431537183757018834385832892684598345612998178102670938850884481986663991397221638417521175379947680307548884069105
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_1292979709433395220354929
|
12929797094333952203549296465029573041250889023231078836081281323934024472898196751180638447871631925790601831425360312039479856733777897821032700051611373
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.228731
|
[
[
-0.01873622,
-0.03220978,
-0.06300748
],
[
0.07945837,
-0.00029123,
-0.04114774
],
[
0.02687336,
0.0200966,
0.01356084
],
[
0.00609691,
0.00073376,
-0.01376419
],
[
-0.01293811,
0.02684309,
-0.0011387
],
[
0.0093463,
0.01549755,
-0.00644549
],
[
-0.02547673,
-0.01428356,
-0.02097524
],
[
-0.03476015,
0.00713282,
-0.03358058
],
[
0.02965582,
0.00022242,
-0.03787412
],
[
0.01857559,
-0.00308222,
0.00912182
],
[
0.02915371,
-0.01046131,
0.00549602
],
[
0.01583266,
-0.00640489,
0.00782905
],
[
-0.03363702,
-0.02980321,
-0.0201255
],
[
-0.11173605,
-0.03123526,
-0.01588832
],
[
0.03790384,
-0.06855916,
0.00442928
],
[
-0.01406648,
-0.01221246,
0.10821546
],
[
-0.01154406,
0.08692701,
-0.03090341
],
[
0.01694973,
0.01714663,
0.0379129
],
[
-0.02474636,
0.00809691,
0.03233731
],
[
-0.02000198,
-0.01438349,
-0.04543461
],
[
-0.02907026,
-0.04953951,
-0.01143383
],
[
0.0398591,
-0.04895275,
-0.02019761
],
[
-0.03118164,
0.04122457,
0.0182455
],
[
-0.0053785,
0.02533645,
0.07806248
],
[
-0.02508314,
0.07364347,
0.0808378
],
[
0.01148842,
-0.06668888,
-0.08867731
],
[
0.0201714,
-0.03895432,
0.02388351
],
[
-0.0055346,
0.0726328,
0.05089948
],
[
0.0218433,
-0.02526241,
0.02652808
],
[
-0.01547875,
0.01866787,
-0.00324291
],
[
0.02965468,
0.01105851,
-0.02235395
],
[
0.01729722,
0.00709489,
-0.02055724
],
[
0.00731075,
-0.02259467,
-0.01168502
],
[
0.00045024,
0.03936641,
0.03748428
],
[
0.00144867,
0.00319734,
-0.02641058
]
] |
[
[
0.00029865935115260423,
0.0007770189589824278,
-0.0003809345936500137
],
[
0.0007770189589824278,
0.00039189189372048543,
-0.00003639609344123567
],
[
-0.0003809345936500137,
-0.00003639609344123567,
0.00004895276150068761
]
] | false
| null | null | null | null | null | 0.117103
| 0.054811
| null |
CO_1212788858624087733193934
|
12127888586240877331939341518698029025007280462128101958237244611075425192358620565578267827975501380285685745551841633192247125276959953110227682397888364
|
5831550150555600198630506792031108239793596457121148834715041238546349273382724471889619721626120766089089989414254327578447650812615688806775534530718740
|
[
[
7.55164211,
0.11120763,
0.10666157
],
[
0.70850871,
7.70595296,
-0.03725647
],
[
1.23477038,
0.52173113,
6.41732728
]
] |
[
[
5.625996022449009,
7.71419955503128,
1.750526029780576
],
[
5.467948071901304,
3.6289143605795506,
4.551286653795499
],
[
5.360815376323829,
5.291840186422126,
2.3016313911476347
],
[
5.623537050881099,
3.5779426883528878,
0.5161553879315274
],
[
2.9752909814736457,
5.6288493317936075,
0.018856216789420205
],
[
2.5416959722649906,
4.41824756450264,
5.772021972445714
],
[
3.199862623766778,
1.9271161433660857,
0.3067881578936786
],
[
3.4401832820222604,
3.8370758378904304,
2.089244011558952
],
[
7.324357280788304,
7.245425589433144,
4.013339872909224
],
[
6.460146342935204,
1.2284458316191091,
5.839709574225405
],
[
1.745395907341604,
6.5541666615805125,
2.124723555857052
],
[
2.6848840318779135,
0.6032367653379187,
2.8408045473178625
],
[
3.8908986351749335,
0.4164598196737289,
4.986415183722558
],
[
6.426631774294691,
3.5818455699668506,
4.0288511102762445
],
[
7.154013781844238,
5.558533100871194,
5.366698847250297
],
[
5.661130385543371,
6.959390330484545,
0.964355051311787
],
[
5.540081063913296,
5.601284985258663,
1.272309541253139
],
[
5.674742632800878,
4.639809630098104,
0.27057325913773317
],
[
3.665080430012312,
6.250248771550788,
5.49754490851229
],
[
2.749270604205065,
5.267311565149137,
5.123665349524063
],
[
2.4114965746727086,
2.2915271459451643,
0.9592857950042742
],
[
2.5216145711333118,
3.2922897191738496,
1.8897963622395628
],
[
1.2934169746609647,
3.4778853036880113,
2.5885739350050687
],
[
7.846272744462041,
2.688030670404065,
2.3043482650853044
],
[
6.555594205375323,
2.616638489396575,
2.957289036739637
],
[
7.384204883868975,
4.52062925386708,
4.337894078729898
],
[
7.204572107586731,
6.923921645265095,
5.0460689718654805
],
[
7.093721374078402,
7.874787709978025,
6.055447446352171
],
[
2.0664991087112696,
5.389526587943408,
3.9125317983237973
],
[
2.3027109256994303,
6.466149487914861,
3.058856278855224
],
[
3.208851477260792,
7.452991218591627,
3.449307446068145
],
[
3.8824016679409135,
7.35178653650752,
4.666573742417037
],
[
0.8474454199581742,
1.562439092280015,
0.9138378021820304
],
[
1.0488799352801532,
4.419029646353612,
3.57045032462753
],
[
5.632183611970613,
1.8270622677147468,
2.6258774653752766
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_86"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
11436930991769711719386400589783200893046180827427414582704066137483613032061899558772118030144354276527250513785152405522004466004412018549784836610111133
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_6248915086368841465251474
|
6248915086368841465251474541345373182820361978019098302640639813719036849616894404714624649341351909974887704428923724947312400579682507779534316480331948
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.230667
|
[
[
-0.01961387,
-0.01456903,
-0.03365011
],
[
0.03304924,
0.00140044,
-0.02032335
],
[
0.02938021,
0.02753406,
-0.01181509
],
[
0.00987402,
-0.00645137,
-0.01436032
],
[
-0.02698786,
0.02401256,
-0.02284921
],
[
0.00346425,
0.0096774,
-0.01465168
],
[
-0.03685643,
-0.0099727,
-0.00769629
],
[
-0.03364616,
0.00905653,
-0.0281869
],
[
0.02770428,
-0.00523022,
-0.0236955
],
[
0.01957173,
0.03354706,
0.00245596
],
[
0.03234951,
-0.00771925,
0.00263431
],
[
0.01414131,
-0.01873242,
0.00935267
],
[
-0.0221392,
-0.00972805,
-0.0159329
],
[
-0.0438745,
-0.00797134,
-0.0234797
],
[
0.02523358,
-0.02823386,
0.05064273
],
[
-0.0095254,
0.03556207,
0.0309597
],
[
-0.00889565,
0.02227233,
-0.00532942
],
[
0.00864289,
0.03701479,
0.02896666
],
[
-0.01034163,
0.00301709,
0.0339089
],
[
0.0107181,
-0.00963529,
0.03072005
],
[
-0.01671664,
-0.04597584,
-0.01265634
],
[
0.00844563,
-0.0494778,
-0.03086415
],
[
0.00510172,
0.03958167,
0.02676905
],
[
0.00247597,
0.03299936,
0.07415
],
[
-0.0407819,
0.03442123,
0.05519607
],
[
0.01325703,
-0.0835024,
-0.09853564
],
[
0.01802391,
-0.01684761,
0.03208136
],
[
-0.00236862,
-0.02282471,
0.06444959
],
[
-0.00201681,
-0.01399108,
-0.02350696
],
[
-0.00508588,
0.02437114,
0.0113071
],
[
0.02404297,
0.0261069,
-0.03034033
],
[
-0.00169927,
-0.0200846,
-0.02622155
],
[
0.00093922,
-0.02469119,
-0.01513454
],
[
-0.00186622,
0.02956744,
0.02831328
],
[
-0.00399954,
0.0054967,
-0.02267744
]
] |
[
[
0.0002635346094297471,
0.0007047059639630962,
-0.00043667939034752393
],
[
0.0007047059639630962,
0.00017246835112475013,
-0.00007292795843048667
],
[
-0.00043667939034752393,
-0.00007292795843048667,
0.00028766597515938493
]
] | false
| null | null | null | null | null | 0.129837
| 0.043848
| null |
CO_6889233553283454716891434
|
688923355328345471689143476874248044725852548868791059547294274011964958466209073600076277539237583385841067571428088395813157151293343076127322805379204
|
5707321899749064543944096606169928295469384795806036805289097024540490910710062343202288928548431201146651626028854000092368664448111070345180668982126828
|
[
[
7.54730409,
0.10862834,
0.11034474
],
[
0.70546336,
7.70585922,
-0.03799298
],
[
1.23700036,
0.52042927,
6.41956878
]
] |
[
[
5.624115057935482,
7.71306024669484,
1.7527366458454001
],
[
5.462701568773718,
3.6290878890811364,
4.556495399387291
],
[
5.358919481684312,
5.290967535353839,
2.3055289017246032
],
[
5.618344609971011,
3.5773784085128546,
0.5200889199822314
],
[
2.97133438494238,
5.630616564274315,
0.018582570369111793
],
[
2.5436016688703487,
4.417206132184965,
5.773130884539817
],
[
3.1950605900109217,
1.9220839223619046,
0.30606027718625456
],
[
3.4395326761576874,
3.831930976573551,
2.0885794631429992
],
[
7.320672088114171,
7.243151872554305,
4.017623990358808
],
[
6.461368328633574,
1.2258358098625877,
5.8454650994426816
],
[
1.7427876065930643,
6.551053743876386,
2.1258354331302223
],
[
2.686344004342388,
0.6020516615667186,
2.8422061296248025
],
[
3.892705546228701,
0.41476783378742804,
4.987108816796973
],
[
6.4192599490283,
3.580997521104654,
4.033631384921676
],
[
7.151560565206239,
5.555318170011163,
5.371054330653196
],
[
5.658700319708905,
6.957896382159063,
0.9682143102775062
],
[
5.537164506068994,
5.601065225345325,
1.2753533504329553
],
[
5.671301656548154,
4.63874146268336,
0.2736080105893314
],
[
3.6638210792671204,
6.249490194227782,
5.498219725459407
],
[
2.749786676965701,
5.264945686010392,
5.12250300848676
],
[
2.4077493420837803,
2.2874217744056744,
0.9601639118778903
],
[
2.5201809071656944,
3.288088154988756,
1.8908455771280104
],
[
1.2910696266732238,
3.4764209982294663,
2.58877534953424
],
[
7.838675298739801,
2.6850984972739798,
2.3094030835648396
],
[
6.548224369131322,
2.61671544402173,
2.9626521484595334
],
[
7.379058411095539,
4.51807960756095,
4.342454618278707
],
[
7.201921169736912,
6.921363103221954,
5.0508997064172245
],
[
7.091739388992334,
7.873350435651124,
6.0605007425229225
],
[
2.066881864531753,
5.386633388864233,
3.9131040359459233
],
[
2.301928809596572,
6.463383396669418,
3.058840046590046
],
[
3.2081375968562114,
7.450438406600201,
3.449116203005374
],
[
3.8814400442129426,
7.350615372168665,
4.666852445187014
],
[
0.8428063221218542,
1.56046526688626,
0.9159738352169952
],
[
1.0481131678446969,
4.417276675381367,
3.57151258431602
],
[
5.6245220155049225,
1.8274343267210038,
2.630479203624321
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_87"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
1478510106738840070237989772964728273943823777665156625487803993229243741494324906310833562897312831177511840254376117230190248977389281344992419536969004
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_2461681955806282284019581
|
2461681955806282284019581566956012335148610548183490309637481399861680444721931368766563432693930816147190820053956864085046883512905970185191179717196740
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.231828
|
[
[
-0.02099565,
0.01091622,
0.00859124
],
[
-0.0343335,
0.00390491,
0.01017313
],
[
0.03280628,
0.03821499,
-0.04816934
],
[
0.01531207,
-0.01668027,
-0.01529291
],
[
-0.04715612,
0.01982423,
-0.05426835
],
[
-0.0049376,
0.00174795,
-0.02684556
],
[
-0.05305666,
-0.00366753,
0.01141505
],
[
-0.0320707,
0.01182125,
-0.02053241
],
[
0.02502458,
-0.01312956,
-0.00340577
],
[
0.02105246,
0.08681703,
-0.00730802
],
[
0.03705966,
-0.00377158,
-0.00123654
],
[
0.0117129,
-0.03665933,
0.01164513
],
[
-0.00551755,
0.01923561,
-0.00990377
],
[
0.05492634,
0.02514996,
-0.03490076
],
[
0.00718581,
0.0296401,
0.11735033
],
[
-0.0034266,
0.10468395,
-0.08000524
],
[
-0.00523587,
-0.07109256,
0.03145243
],
[
-0.0032036,
0.06525921,
0.01577296
],
[
0.01016517,
-0.00438345,
0.0361121
],
[
0.05526497,
-0.0029804,
0.14137944
],
[
0.00109326,
-0.04079387,
-0.01443997
],
[
-0.03648539,
-0.04997928,
-0.0463985
],
[
0.05705208,
0.03711396,
0.03923364
],
[
0.0138788,
0.04421975,
0.06887846
],
[
-0.06334111,
-0.02212823,
0.01820724
],
[
0.01613951,
-0.10794737,
-0.1130682
],
[
0.01498419,
0.01476433,
0.04338923
],
[
0.0020456,
-0.16013631,
0.08418524
],
[
-0.03716285,
0.00208705,
-0.09610092
],
[
0.00977796,
0.03272521,
0.03203196
],
[
0.01589441,
0.04793986,
-0.04186822
],
[
-0.02916989,
-0.05927862,
-0.03439398
],
[
-0.00808895,
-0.02777689,
-0.0201164
],
[
-0.00558028,
0.01548118,
0.01528695
],
[
-0.01161372,
0.0088585,
-0.01684969
]
] |
[
[
0.0002183769663455072,
0.0006021470651083914,
-0.0005178757380604515
],
[
0.0006021470651083914,
-0.00014141169397845205,
-0.00012298600381624043
],
[
-0.0005178757380604515,
-0.00012298600381624043,
0.000633792777161463
]
] | false
| null | null | null | null | null | 0.180928
| 0.066796
| null |
CO_3727057943114175360182992
|
3727057943114175360182992191436058078763084864309034896021648354714392759416399043102534040194094007334053750093433214235902583428457031373763062606306603
|
5736430921522927178622974956965292840773940669083702396365025744048368783469563935150336604763241581596033932861328023204681781599294239078867597411698100
|
[
[
7.54106333,
0.10491772,
0.11564342
],
[
0.70108226,
7.70572437,
-0.03905253
],
[
1.24020845,
0.51855638,
6.42279345
]
] |
[
[
5.621404838968802,
7.711418961380526,
1.7559198114330732
],
[
5.455157503097606,
3.629339238584216,
4.563985974277788
],
[
5.356190249422345,
5.2897104217492,
2.3111382741607533
],
[
5.610876374988254,
3.5765670423518254,
0.5257472601597769
],
[
2.965639880265521,
5.633159579653874,
0.018187203941420396
],
[
2.5463393476069127,
4.415706723483417,
5.77472745441365
],
[
3.188155913886814,
1.914846667197625,
0.3050107074416727
],
[
3.4385949975245333,
3.82452884205404,
2.0876247826475085
],
[
7.315369527464671,
7.23987994121568,
4.0237883933019045
],
[
6.463124218813096,
1.2220787837874572,
5.853748253933602
],
[
1.7390380352644843,
6.546575451172661,
2.1274356654745072
],
[
2.6884414554063385,
0.6003456336848574,
2.844224019786148
],
[
3.895300214056773,
0.41233313039778874,
4.988107075147078
],
[
6.408659885258995,
3.5797804259873174,
4.040504082119481
],
[
7.148030534442686,
5.550692277744065,
5.377321382245892
],
[
5.655202737524746,
6.9557448355645874,
0.9737700398736815
],
[
5.532966406382629,
5.600747882408624,
1.2797336596693532
],
[
5.66635014941043,
4.637203732981504,
0.27797548072002465
],
[
3.6620064866051707,
6.248399246464737,
5.499189581193005
],
[
2.7505248426970814,
5.261542049155961,
5.120830774519278
],
[
2.4023629161952313,
2.2815170231275466,
0.9614258729339865
],
[
2.5181201034197525,
3.282043426230652,
1.8923560258994443
],
[
1.2876945898287677,
3.474315790384169,
2.589063311767441
],
[
7.8277505190573775,
2.6808823463969333,
2.316672347143695
],
[
6.537626813637487,
2.616828601416793,
2.970363651013952
],
[
7.371656461972228,
4.514412564556791,
4.349014111383392
],
[
7.1981063940029735,
6.9176811254914785,
5.057851048590967
],
[
7.088885825540432,
7.871281326479827,
6.067772460451511
],
[
2.0674311765800533,
5.382470267297629,
3.913928772751152
],
[
2.3008023169273204,
6.459403394640952,
3.0588178461443376
],
[
3.2071073814466002,
7.4467648282664145,
3.4488424747016952
],
[
3.880052397502313,
7.348930101753842,
4.667253731614313
],
[
0.8361400797624953,
1.5576280337872552,
0.9190441420847661
],
[
1.0470114924178955,
4.4147549418761285,
3.5730408538343954
],
[
5.613505607966056,
1.8279729423206301,
2.6370942925017573
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_88"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
13159740173345552902408475504844588417573948524759053599873039611822903342365725998682258350580750367371578310896712022959283954279015507270923420630965106
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_8547444987124339838249263
|
8547444987124339838249263444758364129446673487758468371082774887738692274001356255108887384924789240189829737205767682494053888191795813980212181611972983
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.233506
|
[
[
-0.02099742,
0.02926867,
0.02674013
],
[
-0.04770984,
0.00735072,
0.01735958
],
[
0.02848136,
0.03279879,
-0.0373059
],
[
0.01834875,
-0.00370517,
-0.01895164
],
[
-0.04055882,
0.01827074,
-0.04503227
],
[
-0.01246983,
-0.02245477,
-0.01300199
],
[
-0.04593059,
-0.00676914,
0.00984828
],
[
-0.036881,
0.00685409,
-0.02071832
],
[
0.02263437,
-0.0173402,
0.01829985
],
[
0.01728833,
0.0468784,
0.00305619
],
[
0.03988904,
0.00028785,
-0.0019231
],
[
0.01562221,
-0.02321531,
-0.00335425
],
[
-0.0081897,
0.02022468,
-0.01117933
],
[
0.04312812,
0.01134984,
-0.0335631
],
[
0.00967392,
0.03897764,
0.06678524
],
[
-0.0142829,
0.04827707,
-0.05630089
],
[
0.00467654,
-0.03693939,
0.02305943
],
[
-0.01229561,
0.02554019,
0.03523028
],
[
0.00795,
-0.01132396,
0.01906814
],
[
0.03396065,
0.01822702,
0.10298138
],
[
-0.00774202,
-0.03715128,
-0.00970295
],
[
-0.0334861,
-0.02747221,
-0.04165272
],
[
0.0628893,
0.01312723,
0.03120299
],
[
0.01764687,
0.03234098,
0.04986197
],
[
-0.0402007,
-0.03859216,
-0.00960377
],
[
0.02158788,
-0.03770752,
-0.04315387
],
[
0.01484223,
-0.00815118,
0.02514278
],
[
0.01571105,
-0.09027939,
0.03132279
],
[
-0.00978166,
0.0116172,
-0.04164739
],
[
0.00549988,
0.03249846,
0.01812408
],
[
0.010817,
0.02944031,
-0.01626525
],
[
-0.02174592,
-0.04356269,
-0.03794244
],
[
-0.01941518,
-0.01842891,
-0.00760402
],
[
0.01359158,
0.00112514,
-0.01316727
],
[
-0.03255179,
-0.00136175,
-0.01601265
]
] |
[
[
-0.0000037248702312358697,
0.0003836799464050699,
-0.00042901057915624283
],
[
0.0003836799464050699,
-0.00027675971815054463,
-0.0001444768741441368
],
[
-0.00042901057915624283,
-0.0001444768741441368,
0.00042381474126176443
]
] | false
| null | null | null | null | null | 0.109958
| 0.048873
| null |
CO_7912809299715318135949826
|
7912809299715318135949826609873565690359513317632903271540890715110190573661028573276880736327000421795402252845978682261664044710035987496005084347763767
|
5907347104137733846387986823846162864997686529000844183910211400350870942898950300225431444036255846921974329087607078214215261355225894089500260116014053
|
[
[
7.53748558,
0.10245975,
0.11891413
],
[
0.69822834,
7.70571364,
-0.03951543
],
[
1.24222847,
0.51753415,
6.4242608
]
] |
[
[
5.6192789165183825,
7.71042023388593,
1.7579986217557366
],
[
5.450620867595525,
3.629308380962774,
4.568231851132527
],
[
5.354688463636668,
5.289149492271239,
2.313986734618041
],
[
5.606620335964547,
3.5757176678562024,
0.5290048466049903
],
[
2.961726441449321,
5.634643255425374,
0.017698753091231006
],
[
2.5477843881976625,
4.414877380216354,
5.775208097582607
],
[
3.183743113599139,
1.9106840819998006,
0.304686809878968
],
[
3.437621794089272,
3.820440376588328,
2.087005957354997
],
[
7.312320697189949,
7.23769943650427,
4.027347436407851
],
[
6.464362474756622,
1.220488037950411,
5.858227187167373
],
[
1.7370031436477067,
6.54409174021794,
2.1283374222812412
],
[
2.6897487843743617,
0.5989770708092865,
2.845406581968914
],
[
3.896820248528081,
0.41100445365925803,
4.988471591686375
],
[
6.403177803708748,
3.579067080718324,
4.0440924831541025
],
[
7.145963859629465,
5.548140446750531,
5.381883176085805
],
[
5.652800495897905,
6.955260957067358,
0.9764221360227475
],
[
5.530255636116503,
5.599735809373931,
1.2826703654549074
],
[
5.66324543350748,
4.6366757141581125,
0.2808222904436664
],
[
3.6609418905307893,
6.247701330075644,
5.499962024011229
],
[
2.7513118003801735,
5.2596160820970095,
5.121033660125623
],
[
2.3992831409284268,
2.277819898381328,
0.9620782237142456
],
[
2.5165297227158674,
3.278206120348371,
1.8928300421397173
],
[
1.2862404006777595,
3.47348373760029,
2.589512427086341
],
[
7.821673706704568,
2.6785743214074786,
2.3215408033771046
],
[
6.53111713870121,
2.6164044544562834,
2.9749335590151693
],
[
7.36754099689906,
4.511153863602868,
4.351788805657961
],
[
7.1958585163229705,
6.915531106380147,
5.062181685154688
],
[
7.087052007234649,
7.868526093580825,
6.0725814829192615
],
[
2.067258566060636,
5.380196898257134,
3.9134771674048823
],
[
2.300011259106975,
6.457489415532545,
3.059088263323664
],
[
3.206368313083785,
7.445119157661276,
3.448362601664379
],
[
3.8787753434924515,
7.347420367456635,
4.667170426759076
],
[
0.8323446213244236,
1.55580990132435,
0.9205616086586536
],
[
1.0462628486554573,
4.413541851363451,
3.573906235032913
],
[
5.607260903447543,
1.8280898715043277,
2.6407218514288306
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_89"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
2954559901906147500862297775363173426548435417770845648478178438224573591721232857288625065465423137663873471100795928657711260005049781838909342424760870
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_2106227777289899350150067
|
2106227777289899350150067305444778092392822017600789381663083886068902245588079477838627392276993381969962075447496410035975255797329336051139580245100385
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.23476
|
[
[
-0.02119225,
0.06078189,
0.05781852
],
[
-0.07084456,
0.01325099,
0.02990945
],
[
0.02108248,
0.0235708,
-0.01897946
],
[
0.02357344,
0.01834164,
-0.02523443
],
[
-0.02943292,
0.01561385,
-0.02943632
],
[
-0.02535639,
-0.06370323,
0.01073661
],
[
-0.03385661,
-0.01193691,
0.00718944
],
[
-0.04499666,
-0.00146288,
-0.02103512
],
[
0.01868184,
-0.02451446,
0.05520706
],
[
0.01085542,
-0.02032016,
0.02061153
],
[
0.04471508,
0.00724683,
-0.00296839
],
[
0.02223218,
-0.00013689,
-0.02892016
],
[
-0.01270443,
0.02205555,
-0.01338156
],
[
0.02353095,
-0.01175167,
-0.03128764
],
[
0.0136496,
0.05507323,
-0.01955901
],
[
-0.0327098,
-0.04789127,
-0.01583326
],
[
0.02151002,
0.02097023,
0.00906661
],
[
-0.02783413,
-0.04229888,
0.06867337
],
[
0.00405495,
-0.02350322,
-0.00997966
],
[
-0.00196197,
0.05444941,
0.0382011
],
[
-0.02269486,
-0.03100704,
-0.00170587
],
[
-0.0286263,
0.01096676,
-0.03354568
],
[
0.07303211,
-0.0278553,
0.01745738
],
[
0.02401718,
0.01202152,
0.01751671
],
[
-0.00091215,
-0.06698654,
-0.05727442
],
[
0.0312464,
0.08148312,
0.07584965
],
[
0.01461254,
-0.04718209,
-0.0059442
],
[
0.0388546,
0.02797241,
-0.05893425
],
[
0.03653319,
0.02793565,
0.05053684
],
[
-0.00200262,
0.03207971,
-0.00575424
],
[
0.00232283,
-0.00216314,
0.02742277
],
[
-0.0092052,
-0.01679897,
-0.04424413
],
[
-0.03869174,
-0.00252442,
0.01366953
],
[
0.04619128,
-0.02340805,
-0.06183409
],
[
-0.0676735,
-0.01836847,
-0.0140147
]
] |
[
[
-0.0003763960865306368,
0.000014819165185511614,
-0.0002851713999994975
],
[
0.000014819165185511614,
-0.0005125438103009923,
-0.00017576791244113004
],
[
-0.0002851713999994975,
-0.00017576791244113004,
0.00006452869718469431
]
] | false
| null | null | null | null | null | 0.115624
| 0.054605
| null |
CO_8872261100405795035222846
|
8872261100405795035222846069105082574894181562509333663800206330235763912466786966231979666757464436872911101134491620758879028898184034884842442410234223
|
2715383030791157389868777915305681589015362393212896628509468885202665422868863937613320060226482114390801400069576257302548434634192625216591870285689960
|
[
[
7.53137907,
0.09826449,
0.12449656
],
[
0.69335726,
7.70569531,
-0.04030551
],
[
1.24567626,
0.51578939,
6.42676529
]
] |
[
[
5.615646698252908,
7.7087135314418225,
1.7615494948755084
],
[
5.44288146184692,
3.629257984221738,
4.575475296202461
],
[
5.352122422494921,
5.288190236858567,
2.3188507268384564
],
[
5.599357435937277,
3.574268227553987,
0.5345643282769168
],
[
2.955044285721801,
5.637176748013841,
0.016862888371013202
],
[
2.5502468172492483,
4.413460562097291,
5.7760299321218636
],
[
3.176215663169053,
1.903581774239764,
0.30413114900262117
],
[
3.435959489908741,
3.813461737880644,
2.085950866941551
],
[
7.307115604783886,
7.233976483031914,
4.033423417745322
],
[
6.466473004831407,
1.2177707474025758,
5.865874632942571
],
[
1.7335324419282954,
6.539852369833921,
2.1298772896655485
],
[
2.6919777237812363,
0.5966398172939887,
2.847426970355291
],
[
3.8994098595224034,
0.4087361246436676,
4.989094460349606
],
[
6.393824347828501,
3.5778524831359837,
4.050213137063558
],
[
7.1424367138225975,
5.543783828275321,
5.389670763661254
],
[
5.648697254372433,
6.9544331178243946,
0.9809513207377561
],
[
5.525627606659702,
5.598006965580121,
1.2876843881311857
],
[
5.657944783931766,
4.635773476603447,
0.2856824528711161
],
[
3.6591223775312343,
6.246510044296045,
5.501280248828067
],
[
2.752651777125111,
5.256327607783985,
5.121381693693388
],
[
2.3940312071038887,
2.271511119471515,
0.9631903102883176
],
[
2.5138173290885004,
3.2716565156884814,
1.8936394194063677
],
[
1.2837597197314838,
3.4720644005496,
2.590277996986181
],
[
7.8113066856311075,
2.674637091691696,
2.329847620248081
],
[
6.5200119048409455,
2.6156837019433548,
2.9827287123516317
],
[
7.360517988856951,
4.505593045396681,
4.356523295646185
],
[
7.192021162373003,
6.91185999069638,
5.069575089584593
],
[
7.083922140312769,
7.863821630846673,
6.0807922023549885
],
[
2.06696233344005,
5.376316147842219,
3.9127071399933726
],
[
2.298659775754463,
6.45422168601159,
3.059551204519543
],
[
3.2051028649784925,
7.442309005624924,
3.447545046796476
],
[
3.8765920018455184,
7.344843115633036,
4.667028562270288
],
[
0.825873931431684,
1.5527093410742685,
0.923148332130824
],
[
1.0449865378379575,
4.411471469635494,
3.575383263075247
],
[
5.596607336092947,
1.8282931683141166,
2.646907963368283
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_90"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
7632382759643739182564349045791658564203268090962890966084270234982655383464270076596020874470898783540216639524522607577420098391267444019600675871148409
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_7460297663836262254322737
|
7460297663836262254322737355574861114839101213452693054763253020899196387335346834722320365173159409318865209516439358429466253746124202517404487400342879
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.236115
|
[
[
-0.02000315,
0.03858104,
0.03582879
],
[
-0.04419025,
0.01255691,
0.01326203
],
[
0.01606189,
0.01852488,
0.00238904
],
[
0.02312977,
0.00253596,
-0.01790652
],
[
-0.01659322,
0.01291547,
-0.01185003
],
[
-0.02386837,
-0.05615982,
0.00647375
],
[
-0.02347996,
-0.01719313,
0.0011611
],
[
-0.04344625,
-0.00355926,
-0.02245037
],
[
0.01992986,
-0.0257082,
0.05024309
],
[
0.01055324,
-0.03096056,
0.0193002
],
[
0.04169076,
0.01085171,
-0.01016908
],
[
0.02324967,
0.00049889,
-0.03013698
],
[
-0.02314995,
0.01113521,
-0.01901181
],
[
0.00138026,
0.00349832,
0.00106144
],
[
0.00461922,
0.01700988,
0.00289946
],
[
-0.02924043,
-0.01379144,
0.0058213
],
[
0.02168016,
0.01306485,
-0.00134814
],
[
-0.01914973,
-0.01737024,
0.02831116
],
[
0.0086223,
-0.00273972,
-0.02847034
],
[
-0.03360195,
0.02155905,
0.02460097
],
[
-0.03530853,
-0.02073629,
0.00618987
],
[
-0.00815775,
0.01450296,
-0.03954669
],
[
0.04097081,
-0.04623739,
0.01329373
],
[
0.01911335,
-0.01325628,
-0.00422966
],
[
0.0132393,
-0.0533262,
-0.05260112
],
[
0.0257491,
0.06481756,
0.0623022
],
[
0.01581339,
-0.01857414,
-0.00965781
],
[
0.03604192,
0.03489683,
-0.05754614
],
[
0.04066712,
0.03501604,
0.04926178
],
[
0.00061135,
0.01373715,
0.00767751
],
[
-0.00920434,
0.00213514,
0.01015596
],
[
0.01782717,
0.00111296,
-0.0124562
],
[
-0.0380909,
0.00686775,
0.02290115
],
[
0.05297527,
0.00256935,
-0.03113403
],
[
-0.06644113,
-0.01877524,
-0.01461961
]
] |
[
[
-0.0003686850515301191,
0.000012028255655345536,
-0.0003092921489221122
],
[
0.000012028255655345536,
-0.0005719748173222127,
-0.00012948129270318212
],
[
-0.0003092921489221122,
-0.00012948129270318212,
0.00006332220098764283
]
] | false
| null | null | null | null | null | 0.093519
| 0.042103
| null |
CO_4175217930626086795266210
|
4175217930626086795266210839509097307439285003909455362272970535161732993889358796481132881550801811181967880613154067130400296770936418354383982530936396
|
8545800038654339556207646331872014918202757913144414341082163799291312596046855978700067502746099819293989516467454821323444273068868357572732800530865686
|
[
[
7.52894357,
0.09633799,
0.12732143
],
[
0.69114343,
7.70617641,
-0.04047774
],
[
1.24754122,
0.51515829,
6.42791983
]
] |
[
[
5.614051192689455,
7.709160909309939,
1.7642024586729899
],
[
5.438922085892019,
3.62971132399741,
4.579378783777589
],
[
5.351520076738196,
5.288403815933708,
2.321143456048262
],
[
5.596583580959947,
3.5740485185610975,
0.5370874802858288
],
[
2.9517691740251175,
5.638876077495037,
0.016359965707946608
],
[
2.551396604825117,
4.4124682390227035,
5.7766730764911305
],
[
3.172529790813601,
1.9003096500589813,
0.3041096145500361
],
[
3.4349029228798065,
3.8105276574302973,
2.0854083241904404
],
[
7.305426599156654,
7.23251929795508,
4.03723545753427
],
[
6.468079823846406,
1.2164803141127483,
5.869831013107585
],
[
1.7326108821711477,
6.53845327250815,
2.130734047065054
],
[
2.6934860841712,
0.5956611913310145,
2.848101815272184
],
[
3.9008083111217813,
0.4080804828204989,
4.9893320258321046
],
[
6.390253441948771,
3.5774637833345255,
4.052923701904986
],
[
7.1415004324111715,
5.542887241972965,
5.3933420367364695
],
[
5.646726834353268,
6.953949444684224,
0.9831834370696613
],
[
5.524056972454651,
5.597834711020289,
1.2903938078654502
],
[
5.655462796194908,
4.635158391445286,
0.28900881723452676
],
[
3.6586929378007023,
6.246200044379032,
5.501989079610825
],
[
2.7535453439004565,
5.2558963151324445,
5.12215865982397
],
[
2.391504010340111,
2.2684187268381026,
0.9638053191685508
],
[
2.5124212858228048,
3.2690272512609577,
1.8937628616555922
],
[
1.2836220906893567,
3.471363358495281,
2.590932957509688
],
[
7.807286039036121,
2.673180799228323,
2.334173995237395
],
[
6.515323184760196,
2.6147920786786525,
2.9858949600258886
],
[
7.3581606631125265,
4.504364350258283,
4.3599016767175645
],
[
7.190942956861679,
6.910163619156658,
5.073258280030526
],
[
7.083479789383887,
7.862611783719271,
6.084240382223339
],
[
2.067480162929087,
5.375286495161597,
3.913103190635594
],
[
2.2982232979341015,
6.453571603539032,
3.059892732523561
],
[
3.204811270980006,
7.441538620519984,
3.44773719065993
],
[
3.875819963392226,
7.344027722156811,
4.666705490831888
],
[
0.8225267291752211,
1.5513765850960028,
0.9245482474523603
],
[
1.0451091236673757,
4.410605249936626,
3.575442726561361
],
[
5.591291510716185,
1.828337312744942,
2.649794512019664
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_91"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
5830008979864732216561317472390094294457709924060399147266664695105668876325083653735443574328904588285779349045225295386969519293787331804899090586102890
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_2664525289054600937881144
|
2664525289054600937881144641311503008257468419098005560321494673131401509074166372889718638815461773923450496291242441912155079329568358787343173088147235
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.237816
|
[
[
-0.01696044,
-0.02597865,
-0.02777684
],
[
0.03220323,
0.0103323,
-0.03490996
],
[
0.00138253,
0.00376333,
0.06510391
],
[
0.0216924,
-0.04394468,
0.00350307
],
[
0.02066444,
0.00517557,
0.03955367
],
[
-0.01983509,
-0.03405067,
-0.00587931
],
[
0.0066839,
-0.03252591,
-0.01656224
],
[
-0.0390695,
-0.00956237,
-0.0265619
],
[
0.02356492,
-0.02937136,
0.03586589
],
[
0.00957622,
-0.0623935,
0.01551739
],
[
0.03284289,
0.02136042,
-0.03093542
],
[
0.02609867,
0.00211788,
-0.03355281
],
[
-0.05374195,
-0.02080995,
-0.03564996
],
[
-0.06250134,
0.04836502,
0.09520516
],
[
-0.02126658,
-0.09508704,
0.06731936
],
[
-0.01860149,
0.08480027,
0.06844051
],
[
0.02236983,
-0.00990446,
-0.03204529
],
[
0.00599929,
0.05531216,
-0.08832776
],
[
0.02216961,
0.0582095,
-0.08310299
],
[
-0.12617809,
-0.07519266,
-0.01542839
],
[
-0.07245186,
0.00913786,
0.02967176
],
[
0.05110272,
0.02457256,
-0.05691851
],
[
-0.05241449,
-0.10033895,
0.0006825
],
[
0.00454829,
-0.08771422,
-0.0681313
],
[
0.05505463,
-0.01285173,
-0.03896033
],
[
0.00945576,
0.01689657,
0.0231109
],
[
0.02000126,
0.06579261,
-0.02114622
],
[
0.02836366,
0.05537388,
-0.05317374
],
[
0.0527618,
0.05589443,
0.04506342
],
[
0.00865713,
-0.04007327,
0.04680777
],
[
-0.04280295,
0.01423162,
-0.04089839
],
[
0.09678726,
0.05281106,
0.08044102
],
[
-0.03620928,
0.03455996,
0.05031099
],
[
0.07329349,
0.07904242,
0.05879415
],
[
-0.06324087,
-0.01794999,
-0.01543014
]
] |
[
[
-0.0003352448806373196,
0.0000031625913986124247,
-0.0003798671770008142
],
[
0.0000031625913986124247,
-0.0007446432337804839,
0.00000772660132427767
],
[
-0.0003798671770008142,
0.00000772660132427767,
0.00006000329723448179
]
] | false
| null | null | null | null | null | 0.147692
| 0.075629
| null |
CO_1380366873808986363956369
|
1380366873808986363956369435030755184952072906747503369363804105601495597244200714536222627033850062972957482651241793812441074375342143471225135106394958
|
8042201899452283334754560040626570069787259106213698998781765736708339059322931093775254006370837678248098669419878772592839947552212151080299318742610460
|
[
[
7.52181024,
0.09069547,
0.13559514
],
[
0.68465936,
7.70758551,
-0.04098219
],
[
1.25300349,
0.51330987,
6.43130137
]
] |
[
[
5.609373288974558,
7.710468615847246,
1.7719778006993903
],
[
5.427334766813924,
3.6310461084353545,
4.590802687151866
],
[
5.349749501668286,
5.289026501587193,
2.327863452029924
],
[
5.5884598651716795,
3.5734057841706983,
0.5444770255301665
],
[
2.9421705818389685,
5.643857313526352,
0.014882039552272299
],
[
2.5547602531824807,
4.409559748625269,
5.7785593959378145
],
[
3.16174263712904,
1.890729714204225,
0.3040394654672505
],
[
3.4318067977355975,
3.8019326409592162,
2.083819343036328
],
[
7.300480018789478,
7.2282486442110985,
4.048404936092209
],
[
6.4727826960702695,
1.2126966728733266,
5.881425311082497
],
[
1.7299144070390242,
6.534353048683966,
2.1332459247429547
],
[
2.6978982934915363,
0.5927917783255201,
2.8500826437339106
],
[
3.9048948714485783,
0.40615942523152865,
4.990028708419219
],
[
6.379798102615239,
3.5763307708349172,
4.060855313521855
],
[
7.138756470219823,
5.540259707449606,
5.404097479712236
],
[
5.640952336952298,
6.952530236796141,
0.9897254675969166
],
[
5.519454199935221,
5.597327981700407,
1.2983335847898958
],
[
5.648195704532027,
4.633355589159829,
0.29875386877151694
],
[
3.6574304218324647,
6.245291992689771,
5.5040651057068315
],
[
2.7561572194096393,
5.254630757121512,
5.124437492158334
],
[
2.3841115161368136,
2.2593630128148554,
0.9656027074201816
],
[
2.5083356042788467,
3.261326226458759,
1.89412300488084
],
[
1.2832198689466565,
3.46930905098047,
2.5928523070924023
],
[
7.7955178019687,
2.6689189056305294,
2.346841154216324
],
[
6.501599018934215,
2.6121876493033107,
2.9951591424410076
],
[
7.351257802207015,
4.500766848674377,
4.369795452234682
],
[
7.187784755688007,
6.90519229396314,
5.084050556680791
],
[
7.082181068916327,
7.859064548621246,
6.094345315981573
],
[
2.0689939588763875,
5.372268074501626,
3.9142665204455542
],
[
2.2969419699928655,
6.451665794946551,
3.0608952186259812
],
[
3.2039510875408737,
7.439279475969801,
3.448303558189945
],
[
3.8735512837017074,
7.341638842832541,
4.665759558840205
],
[
0.812737876011206,
1.5474783469606015,
0.9286403463712188
],
[
1.0454676754013568,
4.408067403199798,
3.5756177614582163
],
[
5.575732106996016,
1.8284763035411649,
2.658236019176304
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_92"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
209565048446857361799563218026903485965592769522510961984399923411010773258394899911807103427300714337543120098617432686272040607668296675386666509293885
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_7300566240272306727470069
|
730056624027230672747006953512957690476817374916098951166208383210289587663211603236002619210697544860166835487769231651011355761508698935428073127215637
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.238779
|
[
[
-0.01696639,
-0.02879799,
-0.02957459
],
[
0.03478439,
0.01121725,
-0.03683314
],
[
0.00001597,
0.00139086,
0.06808059
],
[
0.02201427,
-0.0393645,
0.00512606
],
[
0.02279164,
0.00405592,
0.03901396
],
[
-0.0207869,
-0.03166273,
-0.00657401
],
[
0.00336184,
-0.0325675,
-0.01348302
],
[
-0.02789745,
-0.00570051,
-0.0264863
],
[
0.02555617,
-0.02682919,
0.02135982
],
[
0.01063091,
-0.05362567,
0.0092834
],
[
0.03381634,
0.02071595,
-0.02786535
],
[
0.02491731,
0.00178897,
-0.03507432
],
[
-0.04514087,
-0.01318394,
-0.03229203
],
[
-0.04628927,
0.0453848,
0.08710545
],
[
-0.02148793,
-0.08228366,
0.05397644
],
[
-0.01315161,
0.079136,
0.05373161
],
[
0.01951383,
0.0041524,
-0.025845
],
[
0.00763492,
0.04430843,
-0.08908546
],
[
0.01910266,
0.04767129,
-0.07374298
],
[
-0.1153914,
-0.067177,
-0.01348369
],
[
-0.06209212,
0.0097901,
0.01936764
],
[
0.03658689,
0.02141095,
-0.05170995
],
[
-0.05499703,
-0.08864297,
0.00663254
],
[
-0.00473722,
-0.09330869,
-0.06720257
],
[
0.03694261,
-0.00590365,
-0.02370397
],
[
0.00540607,
0.00225254,
0.01457807
],
[
0.01845237,
0.05998136,
-0.00586835
],
[
0.02204326,
0.04132694,
-0.03250924
],
[
0.04033223,
0.04202796,
0.04040221
],
[
0.01404551,
-0.03141678,
0.03940251
],
[
-0.03746339,
0.01527135,
-0.03137432
],
[
0.08228292,
0.05174444,
0.06606819
],
[
-0.03243948,
0.03095575,
0.04555209
],
[
0.05961633,
0.07035297,
0.06336816
],
[
-0.04100736,
-0.00447145,
-0.01034044
]
] |
[
[
-0.0002550981425480553,
0.00005909992616963794,
-0.00034377935169530596
],
[
0.00005909992616963794,
-0.0006289310347674748,
0.00008191923305837818
],
[
-0.00034377935169530596,
0.00008191923305837818,
0.000049850852248810944
]
] | false
| null | null | null | null | null | 0.1342
| 0.066281
| null |
CO_1148596707972424126503589
|
11485967079724241265035898016856921578218306996910353584876932421994097579899218969931994634931271624643521865758708173463270768368541684398981749323072332
|
8422679591271009984408270683546016400676191166790256771527514552317160998041334865468784807038639921794723160927887954556096072888922556125614374622171085
|
[
[
7.52010953,
0.0892543,
0.13784166
],
[
0.68301024,
7.70821093,
-0.04110456
],
[
1.25453251,
0.51285014,
6.43217325
]
] |
[
[
5.608224234002065,
7.710954441675018,
1.7739353139575393
],
[
5.4246762914313855,
3.631554342137744,
4.593655357241149
],
[
5.349429119942701,
5.28938202805443,
2.3299481275430134
],
[
5.586574919582963,
3.5731737290901617,
0.5464758315096127
],
[
2.9398510549140364,
5.645348566247091,
0.0147212303417019
],
[
2.555676139955858,
4.408815700560579,
5.779044660313397
],
[
3.1590680757650813,
1.8882023479731234,
0.3040019384739918
],
[
3.4309372220675476,
3.7998207945651816,
2.0833497037305557
],
[
7.2995044315464215,
7.227274005034118,
4.0515302618279065
],
[
6.474234148398415,
1.2114961593836007,
5.884557135663263
],
[
1.729431050118735,
6.53361887493559,
2.1337758367773514
],
[
2.6992327804181406,
0.5920848042483157,
2.8504844326876513
],
[
3.90585740204138,
0.4055884250769163,
4.99010847034655
],
[
6.377026443735606,
3.5763702137382594,
4.063394043235708
],
[
7.13817167131798,
5.539362916591519,
5.4072478647021045
],
[
5.63950279948422,
6.952771288741582,
0.9917858448335422
],
[
5.518484814811334,
5.597346707402737,
1.300315679386355
],
[
5.646458869469086,
4.633292018509117,
0.3009597787727274
],
[
3.657356760288688,
6.245521936730069,
5.5042835281711815
],
[
2.7564133769119636,
5.254158998688476,
5.124986252626353
],
[
2.381962734905932,
2.257161973360732,
0.9662278570195724
],
[
2.50758427103754,
3.25957214247567,
1.8940059086629208
],
[
1.2829561764497266,
3.4684671840623844,
2.5933603570220436
],
[
7.79269356930886,
2.667539472663841,
2.3499153460262
],
[
6.498482441371083,
2.6115535791832247,
2.9974644418367062
],
[
7.349727030778108,
4.500070750525313,
4.372540721025101
],
[
7.187267296201995,
6.904437769840666,
5.086828868584353
],
[
7.082190953801314,
7.858661505359006,
6.096804698467904
],
[
2.069709984786698,
5.371918737009423,
3.914782294245114
],
[
2.2967413274897117,
6.451224306448175,
3.0613824120391326
],
[
3.2036569897786973,
7.439015845302527,
3.4483143046350513
],
[
3.8735315620518778,
7.341504556658776,
4.665916214759477
],
[
0.8101064824880019,
1.5466828689492402,
0.9299151492768792
],
[
1.0459544094760105,
4.407908293804257,
3.575923543883425
],
[
5.571614165832765,
1.8284959591621233,
2.6604173689121744
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_93"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
10222661674241549661643324679444629759606342681857916514867645127366066009230967748627107897487710161433269356766511183148790730738874919745740140794777453
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_1129968576513417924529107
|
11299685765134179245291073585700478376719246013685746544938477054658181579708905680464063348637817055592821387912577468918937845519888457748031640872822075
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.241024
|
[
[
-0.01698839,
-0.05496648,
-0.04620338
],
[
0.05817125,
0.01884472,
-0.05496712
],
[
-0.01233917,
-0.02017293,
0.09453067
],
[
0.0245462,
0.00056783,
0.02000977
],
[
0.0408995,
-0.00622348,
0.03305454
],
[
-0.02994274,
-0.00985904,
-0.01344104
],
[
-0.02754494,
-0.03293991,
0.01532205
],
[
0.07281362,
0.0288805,
-0.02562131
],
[
0.04336325,
-0.00383577,
-0.11036492
],
[
0.02009488,
0.02540722,
-0.04648807
],
[
0.04233402,
0.01437862,
-0.00047061
],
[
0.01424901,
-0.00193944,
-0.04894876
],
[
0.03150059,
0.05503156,
-0.00254752
],
[
0.09732735,
0.02344089,
0.01728018
],
[
-0.02230739,
0.03051873,
-0.06621735
],
[
0.03857162,
0.02762549,
-0.0752908
],
[
-0.004518,
0.13056692,
0.03076455
],
[
0.02255039,
-0.05457998,
-0.09573498
],
[
-0.00612147,
-0.04710263,
0.01128418
],
[
-0.01960219,
0.00239529,
0.00268842
],
[
0.02892289,
0.01496935,
-0.06959105
],
[
-0.09746317,
-0.01135664,
-0.00546817
],
[
-0.07834901,
0.01316423,
0.05841835
],
[
-0.08648953,
-0.14289929,
-0.05944398
],
[
-0.12480866,
0.06147971,
0.11114226
],
[
-0.03567793,
-0.12854342,
-0.06002296
],
[
0.00860596,
0.00862429,
0.13325144
],
[
-0.0299046,
-0.08497652,
0.15208141
],
[
-0.0703903,
-0.08316723,
-0.00267273
],
[
0.06401653,
0.04424156,
-0.0277411
],
[
0.01339407,
0.02212606,
0.05181882
],
[
-0.04480722,
0.04046381,
-0.06506083
],
[
0.00125238,
-0.00011787,
0.0056234
],
[
-0.06112898,
-0.00710638,
0.10462053
],
[
0.14577017,
0.12706023,
0.03440614
]
] |
[
[
0.0006172874121120117,
0.0005457591121030044,
-0.00003739049691668051
],
[
0.0005457591121030044,
0.0004837407998208134,
0.0007768126396567627
],
[
-0.00003739049691668051,
0.0007768126396567627,
0.00008259471414201778
]
] | false
| null | null | null | null | null | 0.19641
| 0.090426
| null |
CO_1005255706702386319159298
|
10052557067023863191592985085193963121369902505345993640378983014729285505498675279348903981215296756887549555836300055845456024628814430536618196968634557
|
9974415193401325250018336014021480753042773558482772427617124974775898550549625056138041878830076376480904246429623463365084419339338061470822739871348584
|
[
[
7.50480313,
0.07628375,
0.15806035
],
[
0.66816811,
7.71383975,
-0.04220585
],
[
1.26829364,
0.50871252,
6.44002019
]
] |
[
[
5.597865223105899,
7.715318249782939,
1.791573597522038
],
[
5.4007830202224,
3.636159998351068,
4.619291734390128
],
[
5.346526135184097,
5.292571023445627,
2.3487331077531306
],
[
5.569613682676807,
3.571088582023835,
0.5644645969772859
],
[
2.9189501714245427,
5.658788066545162,
0.013255305368524692
],
[
2.5639048050833395,
4.402110639697786,
5.7834224357836534
],
[
3.1350292365015013,
1.8654658058900433,
0.30363350020999114
],
[
3.4231035129621237,
3.7808066854893787,
2.079120200635207
],
[
7.290730200159933,
7.218488843357929,
4.079679784671729
],
[
6.4872891271832565,
1.2006730140140742,
5.912773886103478
],
[
1.7250868134868949,
6.526998385446826,
2.1385582459535617
],
[
2.711215529784552,
0.585707817377109,
2.8541208560234588
],
[
3.914481921925856,
0.4004499814023313,
4.990826685693436
],
[
6.352103703553348,
3.5767527079243195,
4.086207861040616
],
[
7.13291443774141,
5.531284477823064,
5.4356145180414295
],
[
5.626446825248524,
6.954933073393094,
1.0103471136433821
],
[
5.5097478383176846,
5.597505281368905,
1.3181738808618366
],
[
5.6308282191323995,
4.632717001885662,
0.320821990687299
],
[
3.6566628213510506,
6.2475935361118005,
5.506248772582991
],
[
2.758707239258587,
5.249908344389279,
5.129930890138638
],
[
2.362666518139368,
2.237358648611333,
0.9718314545539405
],
[
2.5008253568283307,
3.243780185401734,
1.892949393495597
],
[
1.2805948463061045,
3.4608861167046454,
2.5979333417664243
],
[
7.767306216726898,
2.6551367060861963,
2.377563294153175
],
[
6.470460981327648,
2.6058740288048807,
3.0181740216256503
],
[
7.335955914899642,
4.493811421262726,
4.397243805261192
],
[
7.1826040747637165,
6.8976351853844875,
5.111854049766698
],
[
7.082259033362133,
7.855020482307808,
6.118964101499311
],
[
2.0761394117207326,
5.368760572407229,
3.919443894223527
],
[
2.2949287624085803,
6.447240367937262,
3.0657798410383865
],
[
3.2009836659349236,
7.436633935552429,
3.4484227123044557
],
[
3.8733199587934757,
7.340288412624156,
4.667337566210208
],
[
0.7864872755283854,
1.5395458560380981,
0.9413501839511249
],
[
1.0503288821391394,
4.406469161436721,
3.578685406661231
],
[
5.534594995337644,
1.8287178149799674,
2.679987341178269
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_94"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
6105374526260939694915400233560345129260696666916587337781750692556481890820862583374870216252273019289346226243361176145314991044178245754617909942570160
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_1333801599466417075700562
|
13338015994664170757005623054430058433826172108827547177639454695539253492327814447884223458779582859563694493141999569007678158172799213658032220705272440
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.241562
|
[
[
-0.01684589,
-0.04721086,
-0.04129019
],
[
0.05129818,
0.01675349,
-0.04969858
],
[
-0.00857348,
-0.01366568,
0.08670507
],
[
0.0237411,
-0.01166975,
0.0155924
],
[
0.03571816,
-0.00312199,
0.03539406
],
[
-0.02723893,
-0.01676815,
-0.01122377
],
[
-0.0184818,
-0.03304086,
0.00664653
],
[
0.04228914,
0.01841856,
-0.02586905
],
[
0.03809336,
-0.01072047,
-0.0706143
],
[
0.01737541,
0.00152425,
-0.02968873
],
[
0.03964246,
0.0162239,
-0.00893762
],
[
0.01746814,
-0.00091488,
-0.04483542
],
[
0.00839876,
0.03421131,
-0.01154098
],
[
0.05348567,
0.02987816,
0.03807392
],
[
-0.02197899,
-0.00308746,
-0.02970343
],
[
0.0230621,
0.04338274,
-0.03641622
],
[
0.00262278,
0.09255477,
0.01388262
],
[
0.01814219,
-0.02472671,
-0.09402123
],
[
0.00122515,
-0.0185383,
-0.0145089
],
[
-0.04843493,
-0.01844547,
-0.00228398
],
[
0.00157355,
0.01342859,
-0.04309463
],
[
-0.05688672,
-0.00107466,
-0.01915303
],
[
-0.07130503,
-0.01731237,
0.04290982
],
[
-0.06247443,
-0.12824171,
-0.06165111
],
[
-0.07622244,
0.04084228,
0.07084088
],
[
-0.02323164,
-0.08913535,
-0.03746961
],
[
0.01158426,
0.02416024,
0.09107315
],
[
-0.01421485,
-0.04670741,
0.09671915
],
[
-0.03704025,
-0.04541516,
0.01010743
],
[
0.04902516,
0.02139557,
-0.00754036
],
[
-0.00199918,
0.02022132,
0.02678358
],
[
-0.00661773,
0.04417464,
-0.02544669
],
[
-0.00918201,
0.00917875,
0.01747742
],
[
-0.02474859,
0.01607692,
0.09224105
],
[
0.09073135,
0.08737175,
0.02054074
]
] |
[
[
0.0003358522106828136,
0.00039624240658499066,
-0.00012421551245743906
],
[
0.00039624240658499066,
0.00014375769625510693,
0.0005541268537277111
],
[
-0.00012421551245743906,
0.0005541268537277111,
0.00006574157844558157
]
] | false
| null | null | null | null | null | 0.155402
| 0.066296
| null |
CO_1166279325914342041343045
|
11662793259143420413430452915055896254154600964398325677441441144720460325142063657549787879198343046859591878661139153277342350559254215738731986377464990
|
4103299647435072118237777407728116077233975743872061942932677398347986599524001918842183016775397673208229406998892634526816119991057564220677739396284709
|
[
[
7.50940227,
0.08018104,
0.15198521
],
[
0.67262775,
7.71214845,
-0.04187494
],
[
1.26415881,
0.50995576,
6.4376624
]
] |
[
[
5.600977279774523,
7.714006809301872,
1.7862744194971008
],
[
5.407963280206811,
3.634777055606329,
4.611587543534659
],
[
5.347397784773449,
5.291612537557797,
2.3430894769446557
],
[
5.574710120540065,
3.5717151803750937,
0.5590594739609589
],
[
2.925229556010598,
5.654750453903162,
0.0136952499258114
],
[
2.5614319263383196,
4.404125048607512,
5.782107324812792
],
[
3.1422532546238235,
1.8722978140890065,
0.303743294611895
],
[
3.4254571038990362,
3.786519686729488,
2.0803909463305494
],
[
7.293366809292654,
7.221128134619232,
4.071222301446626
],
[
6.483366243621706,
1.2039245270471253,
5.904296464727153
],
[
1.72639230335277,
6.528987258045363,
2.137121655556179
],
[
2.707614136824476,
0.5876234449048604,
2.8530287715371414
],
[
3.9118893408119497,
0.4019939219040311,
4.990610889538765
],
[
6.359592984989331,
3.5766385796266777,
4.079351874261012
],
[
7.134494279653483,
5.533711579691286,
5.427091504250739
],
[
5.630369503141312,
6.954283313535906,
1.004770533546143
],
[
5.512372663139673,
5.597457361653714,
1.3128086185784806
],
[
5.635524802927907,
4.632889743101293,
0.31485421155210314
],
[
3.65687044425199,
6.246971145364656,
5.50565828125699
],
[
2.758017642214866,
5.251185425575263,
5.128445317689099
],
[
2.3684657731114336,
2.243309136753439,
0.9701470109805348
],
[
2.5028562652937065,
3.248525019733516,
1.8932667696385146
],
[
1.28130470667444,
3.4631638781510516,
2.5965593396318214
],
[
7.774935299045751,
2.658863829105006,
2.369255264964198
],
[
6.478881471155374,
2.607581425160437,
3.0119502456111333
],
[
7.34009393001825,
4.495692378346369,
4.389821108737335
],
[
7.184005067181348,
6.89967879396318,
5.104335313494423
],
[
7.0822378981712,
7.856114086323675,
6.112306591312595
],
[
2.0742071016461345,
5.369709119831533,
3.9180438215391185
],
[
2.295473229732775,
6.448437135478836,
3.0644589654560845
],
[
3.201786115172811,
7.437349368269186,
3.448390522694078
],
[
3.8733824695195134,
7.340653638588388,
4.66691083146024
],
[
0.7935861226010325,
1.541691012163206,
0.9379131057304952
],
[
1.0490142724428924,
4.406901361178498,
3.577855812484559
],
[
5.545719475640933,
1.8286525167837429,
2.6741051971006162
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_95"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
4579268574834048240239461178799608019667676183326481849707052696831101940296804633443139268968407759941014835362524655610877444922687686747009300655048716
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_1194490215982942948432469
|
11944902159829429484324695740985618952360722365582026533157475302193844322634780019769895684483766746634585959099892067082341274389498841588480939784608523
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.243112
|
[
[
-0.01708539,
-0.03244444,
-0.02957926
],
[
0.04353988,
0.02159616,
-0.04194641
],
[
-0.00528127,
-0.00417503,
0.0596488
],
[
0.02436547,
-0.00060555,
0.01341641
],
[
0.02939998,
-0.0040502,
0.01623822
],
[
-0.02968012,
-0.01382886,
-0.01051067
],
[
-0.01639723,
-0.03478764,
0.0045997
],
[
0.03519397,
0.01272574,
-0.02875433
],
[
0.03593956,
-0.01426962,
-0.04573256
],
[
0.01661086,
-0.00608015,
-0.02950886
],
[
0.04297268,
0.01488329,
-0.00259281
],
[
0.01385251,
-0.00747832,
-0.03954213
],
[
0.02233462,
0.0469718,
-0.00550749
],
[
0.04030627,
-0.00970064,
0.01164534
],
[
-0.02021396,
0.00726613,
-0.05838731
],
[
0.02100874,
0.00742668,
-0.01171733
],
[
-0.00074793,
0.05037519,
0.01378957
],
[
0.01039574,
-0.00967785,
-0.03114413
],
[
0.00398547,
-0.02142736,
0.00453808
],
[
-0.01864979,
0.00227762,
0.00527871
],
[
0.00255166,
0.01538985,
-0.04868864
],
[
-0.05917078,
0.01407208,
0.00414232
],
[
-0.06854007,
-0.01670171,
0.03100803
],
[
-0.05692235,
-0.07783851,
-0.01349685
],
[
-0.02918385,
0.0652228,
0.07543006
],
[
-0.00233821,
-0.04016561,
-0.00834013
],
[
0.01313042,
0.0050089,
0.04567002
],
[
-0.01144848,
-0.01050279,
0.0689895
],
[
-0.04275159,
-0.03015301,
-0.0071226
],
[
0.03649719,
0.00278346,
-0.0080674
],
[
0.00847143,
0.03518275,
0.01924224
],
[
-0.0243809,
0.01989323,
-0.01747679
],
[
-0.00278525,
-0.01594136,
-0.00911478
],
[
-0.04479271,
-0.0345893,
0.05593921
],
[
0.04981344,
0.06334228,
0.01765426
]
] |
[
[
0.0001364844968782608,
0.0003044691662997958,
-0.00013640145984085005
],
[
0.0003044691662997958,
0.000322130383941251,
0.0004996151170900921
],
[
-0.00013640145984085005,
0.0004996151170900921,
-0.000029573524781769184
]
] | false
| null | null | null | null | null | 0.103901
| 0.049846
| null |
CO_1096150813221043782008149
|
10961508132210437820081492674794894233469494028254889965314351142491441613989450716061420197124947242237733618448638219364746706114159673462416300087384131
|
4253737925055495560346040414367306051354556288169210750096962946938103545245199661956370253292778227476431729552025917546393402920365164523920811803550058
|
[
[
7.50643461,
0.07755855,
0.15566709
],
[
0.66965178,
7.71301354,
-0.0425103
],
[
1.26662285,
0.50878717,
6.43900682
]
] |
[
[
5.598494944110487,
7.71387822620777,
1.7886182538536097
],
[
5.403949022490653,
3.6352188711952045,
4.615488533280703
],
[
5.346436176747965,
5.291615101365915,
2.3470211173546494
],
[
5.571605745189989,
3.5709190937538104,
0.5622679877407966
],
[
2.921535706831791,
5.656907970632755,
0.0134874310138655
],
[
2.5624367652123237,
4.402265638088377,
5.782519253173793
],
[
3.137625480643911,
1.8677612793363472,
0.3036705845628137
],
[
3.4242360891428634,
3.7830043726082447,
2.0791976376196213
],
[
7.291695757598775,
7.218823258058973,
4.075185459593738
],
[
6.485668262766478,
1.201389585187575,
5.909000305041284
],
[
1.7257102244444527,
6.5276801043659125,
2.137514988222224
],
[
2.7098366767181687,
0.5861957945499721,
2.85322143728484
],
[
3.9134209480906232,
0.40095892730455174,
4.990622851059585
],
[
6.35538187018792,
3.576450508462915,
4.083626215132621
],
[
7.13295342172816,
5.531559094920339,
5.431580517925535
],
[
5.627817333357906,
6.954702644148766,
1.0073750387804452
],
[
5.510452001240108,
5.59800688629617,
1.315854650383937
],
[
5.632553408777895,
4.632231072651056,
0.3172664549798059
],
[
3.6564518949347016,
6.246599704021327,
5.505517103313649
],
[
2.7577117105024236,
5.249763888393859,
5.1290019569748875
],
[
2.3648950240994457,
2.2397350992525467,
0.9706156731282093
],
[
2.500908904797364,
3.2454487875661138,
1.8927234096738907
],
[
1.2800387980979036,
3.4613945301401214,
2.597590767576954
],
[
7.769480645198779,
2.6549143889124722,
2.373496252298767
],
[
6.472876833104093,
2.6064941885617987,
3.01623361514598
],
[
7.337050555832433,
4.4930904160615235,
4.393651467785243
],
[
7.182836055506685,
6.898015898854169,
5.1093325739603594
],
[
7.081634897870173,
7.854253331912224,
6.116787071969633
],
[
2.074749909978414,
5.368314742722448,
3.9186630008511276
],
[
2.295328568792824,
6.44757312561245,
3.0648039502697624
],
[
3.200925117507749,
7.436685391272114,
3.4482594904402393
],
[
3.872910696265269,
7.340333950726665,
4.666510305908685
],
[
0.7892224199045514,
1.5404035131925295,
0.9400304471215606
],
[
1.049380767111596,
4.406488319487687,
3.5789838911892407
],
[
5.539802364969799,
1.829137456962574,
2.6777306806807
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_96"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
3168903168394610990521298638439351756713188408813716915909526544851596192838771021720407162465132937079263005115362447932925312591532074472646834582278107
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_2778951098017352373481203
|
2778951098017352373481203063708410642306414387788561624507034899766455104832732405410145208599911233061649012001669072923331948510790258791264568343503278
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.244279
|
[
[
-0.01735844,
-0.00544863,
-0.00813033
],
[
0.02985841,
0.03084212,
-0.02821701
],
[
0.00068973,
0.01334986,
0.01025444
],
[
0.02540432,
0.01926726,
0.00947573
],
[
0.01797388,
-0.00580685,
-0.01852016
],
[
-0.0343507,
-0.00883624,
-0.00911266
],
[
-0.0133593,
-0.03814411,
0.00122013
],
[
0.02185664,
0.00226525,
-0.03396828
],
[
0.03221991,
-0.02043356,
-0.00043848
],
[
0.01542701,
-0.02002194,
-0.02903403
],
[
0.0488667,
0.0122869,
0.00857543
],
[
0.00725615,
-0.01970416,
-0.02995868
],
[
0.04780371,
0.07022531,
0.00544338
],
[
0.01458582,
-0.08155185,
-0.03660528
],
[
-0.01667264,
0.02625432,
-0.11104816
],
[
0.01790137,
-0.0586288,
0.03471241
],
[
-0.00675631,
-0.02650462,
0.01438214
],
[
-0.00348643,
0.01747962,
0.08387774
],
[
0.00930677,
-0.02649186,
0.03975008
],
[
0.0355831,
0.03974123,
0.01904223
],
[
0.00374291,
0.01915793,
-0.0582736
],
[
-0.06413782,
0.04144239,
0.04690225
],
[
-0.06311007,
-0.01601485,
0.00869134
],
[
-0.04764819,
0.01488601,
0.07569246
],
[
0.05807118,
0.1102697,
0.08373959
],
[
0.03579175,
0.04986106,
0.04553519
],
[
0.01665074,
-0.03009648,
-0.03774302
],
[
-0.00535569,
0.05649374,
0.01761832
],
[
-0.05304598,
-0.002101,
-0.0391902
],
[
0.01379082,
-0.03191546,
-0.00946211
],
[
0.0282956,
0.06253545,
0.00475369
],
[
-0.05619743,
-0.02469654,
-0.00301687
],
[
0.00887711,
-0.06214729,
-0.05801249
],
[
-0.08212177,
-0.12787353,
-0.01030407
],
[
-0.02635284,
0.02005962,
0.01136886
]
] |
[
[
-0.00022874763945625537,
0.000132428077682258,
-0.00015590553298379525
],
[
0.000132428077682258,
0.000647666241367239,
0.0003871802783455022
],
[
-0.00015590553298379525,
0.0003871802783455022,
-0.00020313603118081404
]
] | false
| null | null | null | null | null | 0.152321
| 0.061792
| null |
CO_7755466050075536781808376
|
7755466050075536781808376299889982794124328367473671764968308488104013593086726931942769260682749936836850955776397752222491775710586440723983004411265075
|
149050241122209624555772724641447845575136590896978328079687469864108956213795909424557331057952627431747547602035759183353541754552970835150144275743307
|
[
[
7.50097666,
0.07273543,
0.1624386
],
[
0.66417853,
7.71460457,
-0.0436788
],
[
1.27115457,
0.50663798,
6.44147939
]
] |
[
[
5.593926824056521,
7.713640360773487,
1.7929314112476866
],
[
5.39656926440667,
3.636035351278247,
4.622657843216789
],
[
5.344666149406296,
5.291617514368979,
2.354255184677468
],
[
5.565896734611982,
3.5694548198366447,
0.5681690641182674
],
[
2.9147386541658804,
5.660878167550742,
0.013102917820800392
],
[
2.5642831842228806,
4.3988451470673935,
5.783277952081752
],
[
3.129120215595536,
1.8594202989073778,
0.30353320746674767
],
[
3.4219884955053907,
3.7765385117980386,
2.077003733184784
],
[
7.288621584282702,
7.21458177450991,
4.082477645651597
],
[
6.489900060848238,
1.1967242923866084,
5.91765570852018
],
[
1.7244559736860396,
6.525273935648557,
2.1382410977336352
],
[
2.7139192404937758,
0.5835680019072559,
2.853578828487072
],
[
3.9162317658486976,
0.39905599457263524,
4.990644783580606
],
[
6.347639831241922,
3.576107958625232,
4.091483004718096
],
[
7.130120305704345,
5.527599313750174,
5.439837710741188
],
[
5.623120492804612,
6.95547241787948,
1.0121674368157518
],
[
5.506916700086456,
5.599016294946787,
1.3214589971166613
],
[
5.627086913120811,
4.631019182979133,
0.3217038908692126
],
[
3.655677583606749,
6.245917022414781,
5.505257388003871
],
[
2.7571482225657946,
5.247149517120083,
5.130025721998951
],
[
2.358333536934784,
2.2331632977641913,
0.9714747162001017
],
[
2.497328660781613,
3.239791478211136,
1.8917232311673304
],
[
1.2777143442075514,
3.458140500530554,
2.599487289194027
],
[
7.759454464466367,
2.6476530336406365,
2.3812924524350123
],
[
6.461839200507638,
2.604499580631702,
3.0241046809517127
],
[
7.3314548820698535,
4.488305669167021,
4.4006951178331
],
[
7.180686030240344,
6.894955120397615,
5.1185265006441645
],
[
7.080524874369319,
7.850828346918235,
6.125030985065946
],
[
2.0757472033701534,
5.365748500648475,
3.9198042846556964
],
[
2.295060674470047,
6.445982312630283,
3.065441166716801
],
[
3.1993380154946456,
7.435463205752939,
3.448020372055784
],
[
3.872037101777912,
7.339745521402672,
4.665775012359224
],
[
0.7812067015321006,
1.5380390619873021,
0.9439191310783878
],
[
1.0500554637523007,
4.405727664626295,
3.581059933160626
],
[
5.5289242072519675,
1.830035255574311,
2.684390547039106
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_97"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
8720359821841447884637995777271237573542440728984912085162327131653881322212837260491088548293150729843385393839781440882926230857682938605085430124398006
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_3760928236028068422197870
|
376092823602806842219787048887968844782825067425495926849737330904470911204431772843013169115698359749243529797008243579133920704766745103888110454448321
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.252113
|
[
[
0.00283039,
-0.01394017,
-0.00445706
],
[
-0.04980164,
0.02762824,
0.02407788
],
[
-0.01212163,
-0.02487965,
0.03644831
],
[
0.01950396,
-0.020775,
0.00571814
],
[
0.03021772,
-0.02833507,
-0.01384346
],
[
-0.02310245,
0.02937667,
-0.0130171
],
[
-0.04255781,
0.02160698,
0.04139147
],
[
-0.0287785,
0.00695184,
0.00248032
],
[
0.03151972,
0.01836648,
-0.04473151
],
[
0.0084771,
-0.00337595,
0.00024218
],
[
0.01667154,
-0.00549686,
-0.03870414
],
[
-0.00292949,
-0.04591331,
0.02265537
],
[
0.01256678,
0.01859739,
0.01502366
],
[
-0.00695768,
-0.0353738,
-0.00674524
],
[
0.02528398,
-0.03895095,
0.00609458
],
[
-0.00226085,
0.0470635,
-0.00646899
],
[
0.01334396,
0.03707666,
-0.02775121
],
[
-0.00482604,
-0.01586282,
0.0212816
],
[
-0.03021494,
0.01916275,
-0.01659081
],
[
0.01907307,
0.01899623,
-0.01133462
],
[
-0.01666805,
-0.03333087,
-0.05448768
],
[
-0.01674734,
-0.02768147,
-0.04175881
],
[
0.04387224,
0.03532484,
0.01182589
],
[
0.03500184,
-0.07449303,
-0.07311729
],
[
-0.02900962,
-0.04229135,
0.01822987
],
[
0.03336971,
0.02433759,
0.04008554
],
[
-0.02264853,
0.00071411,
0.01358837
],
[
0.00899512,
0.02125059,
0.0077156
],
[
0.01307609,
-0.01649864,
-0.00190311
],
[
0.01047673,
-0.00141298,
0.01931023
],
[
0.02224372,
-0.01144635,
0.00242063
],
[
-0.01737056,
0.01781946,
-0.00598687
],
[
0.00650164,
0.0272106,
0.01710306
],
[
0.008483,
0.0528882,
0.036756
],
[
-0.05551319,
0.01568616,
0.01844918
]
] |
[
[
-0.0010077589880158112,
-0.000005537654141757403,
-0.000012074349200240184
],
[
-0.000005537654141757403,
0.0002564655198843356,
-0.00032108672247578465
],
[
-0.000012074349200240184,
-0.00032108672247578465,
0.00030984008476676433
]
] | false
| null | null | null | null | null | 0.110093
| 0.042619
| null |
CO_6929792364749211583062624
|
6929792364749211583062624631799852487429424181247882040918472968911574979328094972251227261627963520677717242904069352320699291650453099447699152042766917
|
409662391790397209852474156001623693105309636057832233407258555549648704781739975126308778415726146677772557504495846815828701410794559265978656466801359
|
[
[
7.48623834,
0.05257355,
0.18790856
],
[
0.64213456,
7.71259289,
-0.05011087
],
[
1.28908476,
0.49601273,
6.45048346
]
] |
[
[
5.5769517646611,
7.704566137581203,
1.8089836444202136
],
[
5.373994309625659,
3.637093987412918,
4.645851291932853
],
[
5.340866071075304,
5.286396772040891,
2.3788611645775926
],
[
5.551363403087097,
3.5621233066818205,
0.590746562692311
],
[
2.893094410567808,
5.667757149883787,
0.0070386017983182
],
[
2.5675001606861705,
4.380540833114232,
5.782697294746566
],
[
3.098273612830452,
1.8208168978231676,
0.3024999964780646
],
[
3.41368489727833,
3.7459268219505915,
2.063588469027483
],
[
7.285326340624012,
7.186503236567483,
4.108694132087122
],
[
6.512580791671748,
1.1747750705800513,
5.946016823108357
],
[
1.7256408794761247,
6.509872716342463,
2.139339831939403
],
[
2.73231795731325,
0.5701498686071808,
2.850811937226869
],
[
3.933365862655756,
0.3950950982411885,
4.990883216731036
],
[
6.324716888481585,
3.5638955543462867,
4.121577782603598
],
[
7.120726375346477,
5.507658885198261,
5.466711283692148
],
[
5.610055381221888,
6.942874073984663,
1.0313323307463211
],
[
5.495475978986126,
5.587828285472158,
1.3444142259500853
],
[
5.609670054425149,
4.622592849727442,
0.34340966353711605
],
[
3.654664129398744,
6.234309381870076,
5.506440182262313
],
[
2.758159628516137,
5.232567484072742,
5.131617197647703
],
[
2.3327691513285855,
2.2111970382915818,
0.970240036298263
],
[
2.4806194110151267,
3.217881153325512,
1.8904198580632972
],
[
1.2646892245600077,
3.439066249978808,
2.604033774395999
],
[
7.725485508999686,
2.6172880302873143,
2.4177187318745252
],
[
6.429790828602403,
2.595793637264987,
3.056391438307762
],
[
7.315397770518719,
4.465864604736842,
4.4306545387312095
],
[
7.177426356686224,
6.872175680359682,
5.144661872917963
],
[
7.07977376529478,
7.828398382330907,
6.151790126493097
],
[
2.0750065006403626,
5.348204174111525,
3.919944655671229
],
[
2.2952587497840096,
6.428112093701856,
3.0651249338675703
],
[
3.195446451296429,
7.423616631329909,
3.446010415852579
],
[
3.8672679765680353,
7.329146481749684,
4.664784736810199
],
[
0.7516768800923035,
1.519522067675271,
0.9511293611235112
],
[
1.0471727674723226,
4.385678679972799,
3.5864877222394407
],
[
5.487278225427661,
1.833701977895362,
2.7121264212275267
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_98"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
8458941549189964722714862828678955006639597709472198240409387288909221880948253804707627374847480105681731020428877192734640352363099274541070909949071693
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_3040724722533648750266951
|
3040724722533648750266951947456573413278105444024381872327509479690472414216107947775461642405581670690041555533184203420283579913807538752224516671168948
| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -239.260787
|
[
[
0.01543562,
0.00650758,
-0.02485817
],
[
0.0072369,
-0.00118349,
0.02313322
],
[
-0.00703712,
0.01441912,
-0.00129773
],
[
0.00438043,
0.03764198,
0.01692243
],
[
0.00790149,
-0.0115078,
0.00071384
],
[
0.01583624,
0.03490428,
0.01443793
],
[
-0.0003952,
0.01040057,
-0.03296884
],
[
-0.03072934,
0.0110438,
0.01063777
],
[
0.00091842,
0.00861388,
-0.04370576
],
[
-0.00264667,
-0.01322059,
-0.00059891
],
[
0.0195885,
-0.01224296,
-0.01577305
],
[
0.01559866,
0.03572933,
-0.01065255
],
[
-0.00591009,
0.00643229,
0.00216348
],
[
0.01941248,
0.05506977,
0.05448235
],
[
0.02097736,
0.00763602,
-0.06618036
],
[
-0.00086223,
0.0080268,
0.01880047
],
[
-0.00643732,
-0.02229249,
-0.00660653
],
[
0.01461477,
-0.02146618,
0.02722309
],
[
0.00171498,
-0.07489151,
0.02632255
],
[
-0.02857441,
-0.03123808,
0.02972772
],
[
-0.05259306,
-0.00799151,
0.02289767
],
[
0.03637169,
-0.03504809,
-0.02916854
],
[
-0.07190583,
-0.02721093,
-0.01197058
],
[
0.0300686,
0.00477561,
-0.01513115
],
[
0.05751216,
-0.00048865,
-0.04572499
],
[
0.06065119,
0.05010557,
-0.0025656
],
[
0.01887733,
-0.05436789,
0.07020766
],
[
-0.00502625,
0.03348682,
0.0156279
],
[
-0.00301351,
-0.0101962,
-0.01871193
],
[
0.00593378,
-0.01364202,
-0.01851301
],
[
0.00333813,
0.03849924,
-0.02866362
],
[
0.00867241,
0.01052269,
-0.03187322
],
[
-0.0136802,
0.01024733,
0.02354937
],
[
-0.08589257,
0.00899175,
0.06775432
],
[
-0.05033734,
-0.05606605,
-0.01963721
]
] |
[
[
0.00014416193383515386,
0.0003194422533418608,
0.00007696095948424914
],
[
0.0003194422533418608,
0.00042297930278224673,
-0.0003020055053346089
],
[
0.00007696095948424914,
-0.0003020055053346089,
-0.00012604439321999624
]
] | false
| null | null | null | null | null | 0.109768
| 0.045351
| null |
CO_8516742433379461891512500
|
8516742433379461891512500570366801126389650118641051614070024428582055530148366394596155322775077914133209409590502136316467571686661461636530022890543946
|
12813111865196986766354336466759241007478208318089608476152316788635256774435688508454064436134990444725876037169895149688568810127887445649703482612555310
|
[
[
7.48442781,
0.02164478,
0.22467501
],
[
0.61002582,
7.70280223,
-0.05380784
],
[
1.31840481,
0.48451049,
6.45443049
]
] |
[
[
5.566885150663188,
7.686928393542803,
1.837703847249884
],
[
5.352330319507092,
3.6426466620734814,
4.676921947777283
],
[
5.343874560170885,
5.268804158257615,
2.416771238053934
],
[
5.54935209254949,
3.5386178419203285,
0.6297429790006883
],
[
2.8760259471333716,
5.659880042216057,
-0.0032287077510187987
],
[
2.571990757323085,
4.362186182116776,
5.7787255506190185
],
[
3.057038647207444,
1.769270716693502,
0.30529555509551903
],
[
3.396476338449842,
3.7011642059268746,
2.0458103606152895
],
[
7.304355399699388,
7.145239318493189,
4.140996106527708
],
[
6.563742479882868,
1.150877425537887,
5.9780182264569275
],
[
1.7374706609630524,
6.480311318612942,
2.132397176543326
],
[
2.765743352829728,
0.5452763122402892,
2.8462059272222997
],
[
3.9662913393014265,
0.3929417318782542,
4.989757633849808
],
[
6.308519869518472,
3.53970546993951,
4.164533560017844
],
[
7.131632236723892,
5.471259336806185,
5.507913916861273
],
[
5.601097603196563,
6.925127659086156,
1.0598797154770199
],
[
5.491860159118284,
5.571063422120277,
1.3800642511402446
],
[
5.599624242406669,
4.601015975317394,
0.3822105396941866
],
[
3.6586252267133417,
6.220772667137035,
5.504976824426488
],
[
2.7669619419690514,
5.214546225782663,
5.129136698332097
],
[
2.29512170104463,
2.175043409989052,
0.9642271633050014
],
[
2.4562374458006304,
3.1831633479182297,
1.8807701227975662
],
[
1.2516887432721309,
3.412017367815869,
2.608288773563877
],
[
7.698073356350814,
2.5643455721798167,
2.466724115531903
],
[
6.39642030323448,
2.570237414123343,
3.1019605019621843
],
[
7.315306386793002,
4.42436448561209,
4.474657210554812
],
[
7.187106469380586,
6.835598082755503,
5.177422462909757
],
[
7.095679701257337,
7.79503489004354,
6.182087861558345
],
[
2.0819864476962664,
5.322229732182438,
3.9187170772747915
],
[
2.3013779185011627,
6.400023274809686,
3.062478095855629
],
[
3.19880242019691,
7.396241718528117,
3.4439031634842725
],
[
3.86826895457866,
7.314616321886929,
4.664083890508006
],
[
0.7105796098834869,
1.4946897515531419,
0.9595995554652489
],
[
1.0501206368407145,
4.361544445703524,
3.591949885368232
],
[
5.431696255205915,
1.839971840273608,
2.7532802502809224
]
] |
[
true,
true,
true
] |
C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.5428571428571428,
0.37142857142857144,
0.02857142857142857,
0.02857142857142857,
0.02857142857142857
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
7,
8
] | 35
| 5
| 3
|
[
1,
1,
1
] |
[
"Open_Molecular_Crystals_2025_OMC25_validation_index_99"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
10014307207800277122581223063154367875960415528922586222179125776025258736880433335565269463907230506375711389539392656964819363819959015917387495802471966
| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.