HME21 - High-temperature Multi-Element 2021 -- ColabFit
Collection
Datasets from HME21 in ColabFit format
•
3 items
•
Updated
Datasets:
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_1001688351800782420039939
|
10016883518007824200399390378223262795051779004190507985483152836315919663178225802415499384147892697688157815431641347205400420192095870251029138388124377
| 2025-04-16T15:45:59
|
DS_jhfis7syauhm_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -142.43843
|
[
[
-0.3152532,
-1.82090696,
1.88591537
],
[
0.2183579,
0.64626825,
2.02099206
],
[
0.91990118,
-2.83210141,
2.81825777
],
[
0.506633,
0.50199169,
0.05258616
],
[
-0.33926698,
-2.52404387,
-0.3700124
],
[
2.17793062,
-0.91218959,
2.41328505
],
[
-1.06118865,
-0.77643897,
-1.03924611
],
[
-1.27484459,
3.24377063,
-1.79150206
],
[
0.59299791,
-2.11940388,
0.42546739
],
[
1.52110319,
-1.03928234,
-0.3257856
],
[
-1.05701966,
-1.96193214,
-0.64355856
],
[
-0.14413978,
-0.30585514,
-1.1903139
],
[
1.15386473,
0.83091338,
-1.25122801
],
[
2.05817999,
-0.27110846,
-0.42165866
],
[
2.96432806,
-2.33108982,
-0.10151894
],
[
-0.64503819,
-1.7380189,
1.16076215
],
[
1.08034724,
4.62463566,
-2.29596303
],
[
-1.46445732,
-0.70938913,
1.1627118
],
[
-2.44653571,
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0.43356837
],
[
-4.56869272,
-1.03009172,
-1.42444461
],
[
1.15592069,
1.53240971,
-4.58365484
],
[
-1.01030546,
0.20895632,
-3.36698945
],
[
-3.4605365,
5.32673752,
-0.15260941
],
[
2.00730696,
1.78427797,
-0.70571329
],
[
-2.84764904,
-1.24076771,
-1.3622795
],
[
3.20670763,
0.35072769,
1.95513339
],
[
2.27023905,
0.70293852,
-0.80254901
],
[
-0.16820948,
-0.55032285,
2.82962179
],
[
-0.31649992,
1.55107494,
-0.07203385
],
[
2.40092924,
2.95080567,
1.83130091
],
[
1.20001397,
-2.09670606,
1.0612565
],
[
-4.31512416,
3.14391234,
1.85020254
]
] |
[] | null | null | null | null | null | null | 6.353954
| 3.100815
| null |
CO_4069746264651870214245385
|
4069746264651870214245385488842819923480887947434974283816410150197686422677109194754835660030985074649770302234028180157253729323511633984873164538127309
|
2506482659348796826141361168810827898245461391218136569434429961794051965377852656946094194456644063395545894968740007821231745208351805175391777769354896
|
[
[
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0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
5.14838746,
6.39387338,
1.95697366
],
[
1.19614211,
1.33018714,
2.96364306
],
[
6.98840789,
4.43772331,
0.14630378
],
[
7.11496192,
6.18900005,
4.9863066
],
[
8.46367042,
8.07860319,
3.47092082
],
[
3.25421193,
0.01420734,
2.68502089
],
[
3.43654758,
0.48592201,
5.36153851
],
[
8.58612709,
4.00972651,
6.23002169
],
[
1.9814579,
8.28078962,
0.08450798
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[
7.97366046,
6.79180031,
1.20980438
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[
4.07618191,
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0.48639589
],
[
4.10213021,
7.12729371,
7.05635128
],
[
1.09200291,
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0.45306967
],
[
2.1973732,
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5.95031897
],
[
0.34713316,
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6.23729982
],
[
2.30447545,
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3.36646886
],
[
3.98301253,
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0.87567885
],
[
5.35784506,
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4.5544495
],
[
7.04024323,
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7.1750859
],
[
8.13122473,
2.03156254,
2.07632374
],
[
6.68088678,
5.89034266,
7.44994747
],
[
5.37134198,
1.33016215,
3.55494225
],
[
7.8163697,
1.06451462,
4.51758991
],
[
5.67116739,
8.49521235,
1.8667396
],
[
6.41988433,
3.94606221,
2.72022406
],
[
8.60660759,
4.00256314,
3.28934769
],
[
3.0906744,
2.90376689,
3.41051225
],
[
4.05259281,
1.86079538,
7.41684742
],
[
6.58818758,
8.16510807,
7.11249229
],
[
5.3817742,
2.19250002,
5.44011811
],
[
6.08786332,
2.0130264,
0.48902506
],
[
8.65745294,
0.45821899,
8.60572997
]
] |
[
true,
true,
true
] |
Al8Ba8Pt8Rh8
|
AlBaPtRh
|
ABCD
|
[
"Al",
"Ba",
"Pt",
"Rh"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
78,
78,
78,
78,
78,
78,
78,
78,
56,
56,
56,
56,
56,
56,
56,
56,
13,
13,
13,
13,
13,
13,
13,
13,
45,
45,
45,
45,
45,
45,
45,
45
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_train_3472"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1001860630612397988123248
|
10018606306123979881232485901761389656430845961776479125452413960894081571181612414684145817392659105971605037132809637996522525827266401472643462253589651
| 2025-04-16T15:42:59
|
DS_jhfis7syauhm_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -174.33018
|
[
[
-4.50311031,
-0.12717042,
0.00017875
],
[
-3.19252332,
-7.42046722,
0.49074286
],
[
0.19779738,
1.78413171,
5.46434635
],
[
-2.53381124,
1.9867006,
2.13625125
],
[
0.06559717,
0.42366304,
2.59711336
],
[
3.80017595,
-0.69628895,
-1.63942164
],
[
-3.92245043,
-3.25176321,
1.55517598
],
[
-1.27638736,
3.06214457,
-7.07773615
],
[
-1.61530531,
0.834693,
0.80508371
],
[
-5.32959409,
0.10426859,
-0.22375293
],
[
0.16594596,
0.31615698,
0.17650117
],
[
1.15693059,
-0.65348841,
1.00222496
],
[
1.99431285,
0.89340392,
-1.46698652
],
[
0.721424,
0.03002132,
-1.37911545
],
[
3.25836331,
-6.145465,
-0.61436901
],
[
2.33444563,
0.72106494,
2.10844795
],
[
-0.31160552,
-0.94976694,
0.82617668
],
[
4.48836562,
0.12171865,
-0.01721118
],
[
2.51896511,
3.08019644,
-0.16126115
],
[
1.11427062,
-1.84917081,
6.63039754
],
[
-0.37687955,
-0.70842916,
-2.69558799
],
[
3.19094085,
7.42091101,
-0.48906114
],
[
-2.52776316,
4.2788447,
-5.03900745
],
[
2.90103406,
-1.81952871,
-2.16349612
],
[
-0.66425626,
-0.33887725,
0.43908852
],
[
0.24032837,
1.57624272,
0.15659298
],
[
-0.03255894,
-0.7444716,
0.26297385
],
[
-1.44934068,
0.51542568,
-0.61348696
],
[
1.37798755,
-2.27728065,
0.33591284
],
[
-0.9375826,
1.13833142,
-0.48585473
],
[
-0.45782289,
-1.07734778,
-0.04521273
],
[
-0.39589332,
-0.22840317,
-0.87564758
]
] |
[] | null | null | null | null | null | null | 8.092983
| 3.626742
| null |
CO_4129450595038668866711585
|
4129450595038668866711585691191199552886586772288348663689966974660665152702321770036263222817310376366865184291133711932573933354910117143009690718016687
|
2257003274219802480959242991303100578660950247714720793373057239612701800960662918775715381522857794919576490052648487877637675549265754520339212351722882
|
[
[
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0,
0
],
[
0,
8.8,
0
],
[
0,
0,
17.6
]
] |
[
[
6.36422855,
7.40690086,
17.09754675
],
[
1.32158418,
1.89067419,
14.41254478
],
[
6.6127549,
4.7122372,
8.81373363
],
[
3.59757886,
0.9844054,
3.08189693
],
[
6.15816194,
8.27251093,
8.28750542
],
[
2.5325381,
2.17011203,
6.75605075
],
[
1.89521429,
8.04854248,
1.82650829
],
[
0.67567394,
1.29922074,
3.31229342
],
[
0.52018331,
8.70221519,
5.38338909
],
[
0.81348212,
2.28016061,
7.01546261
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[
6.63673366,
3.0732321,
4.84515926
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[
5.40536788,
6.87256715,
5.96135954
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[
6.9728699,
1.00214145,
6.51524667
],
[
8.31945673,
7.60740482,
3.74570046
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[
6.81947543,
4.12591353,
7.28882264
],
[
2.55566071,
0.12856122,
6.02082202
],
[
8.05398035,
2.81182537,
6.0368697
],
[
5.17286422,
7.37735152,
17.09157208
],
[
0.92563988,
7.4774678,
2.36595938
],
[
0.46210604,
1.65503994,
2.13821221
],
[
6.74406093,
7.59437518,
7.48612445
],
[
0.8303467,
0.74902441,
14.48757746
],
[
6.19777356,
5.17533324,
6.15755131
],
[
4.37389506,
0.46501259,
2.47685522
],
[
7.84758603,
5.53296278,
4.90060525
],
[
3.42282926,
6.32638899,
7.69255502
],
[
1.24104825,
6.80875034,
6.70137917
],
[
4.92322345,
0.85664119,
7.75149866
],
[
4.29106744,
2.81320248,
5.92980062
],
[
3.25688598,
4.647808,
6.31107805
],
[
7.22102929,
6.04410849,
2.42756571
],
[
8.63469878,
5.88790796,
9.68075346
]
] |
[
true,
true,
true
] |
C8Cu8O8Ru8
|
CCuORu
|
ABCD
|
[
"C",
"Cu",
"O",
"Ru"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
8,
8,
8,
8,
8,
8,
8,
8,
44,
44,
44,
44,
44,
44,
44,
44,
6,
6,
6,
6,
6,
6,
6,
6,
29,
29,
29,
29,
29,
29,
29,
29
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_train_8212"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1001834696884202699207037
|
10018346968842026992070376556009933027029343738505120914225518695926802060945637186293275816638058039369700122725595453342979257789463188186981599303494003
| 2025-04-16T15:23:10
|
DS_jhfis7syauhm_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -69.093855
|
[
[
1.76137914,
-1.02060046,
-0.02512388
],
[
-0.36313187,
0.25163119,
-2.55462709
],
[
0.56618059,
0.90663067,
1.58176282
],
[
0.89370521,
2.10431911,
2.38979262
],
[
-0.73150184,
3.66814937,
2.29089462
],
[
3.18239146,
-1.65770929,
3.88585063
],
[
-3.12798931,
-2.18025092,
-1.87494468
],
[
-4.08577251,
-0.6854263,
-2.75204141
],
[
0.07989354,
0.47544492,
-1.22817576
],
[
0.8571518,
0.83923699,
0.88002062
],
[
-0.24075357,
-1.03640739,
-1.5303734
],
[
0.10803454,
0.0103804,
0.79647738
],
[
0.13368806,
0.16167597,
0.44354521
],
[
-0.211336,
1.79936101,
0.38176403
],
[
1.2438219,
-3.16476093,
-2.67286432
],
[
-0.06576114,
-0.47167435,
-0.0119574
]
] |
[] | null | null | null | null | null | null | 5.289182
| 2.58508
| null |
CO_4265277358995511501185138
|
4265277358995511501185138363341854903909155970333949617584581685262122300703620258470467878828124877111417227614426513036742018441857899299927587467907172
|
9001515109085273847281536632829917915631915008518809684689641907937432272906414783900431042299790163793870754016891101898272759189679876574665991085878411
|
[
[
7,
0,
0
],
[
0,
7,
0
],
[
0,
0,
7
]
] |
[
[
0.9316321,
6.18494597,
6.39486834
],
[
5.31689557,
0.13433259,
5.31453132
],
[
2.80424459,
1.89561113,
6.20512879
],
[
1.3210806,
2.50817623,
3.84122305
],
[
3.27018622,
4.63113644,
4.88861744
],
[
0.97839525,
4.705603,
4.18098303
],
[
0.93204272,
1.08610915,
3.20889513
],
[
6.69550966,
4.84897497,
2.4801665
],
[
5.77159443,
2.08082854,
3.11522197
],
[
2.35258233,
4.78912812,
2.40270107
],
[
0.96842137,
2.67038107,
1.67785198
],
[
5.96091734,
3.44966125,
5.61890378
],
[
5.02885278,
1.75563542,
1.19471408
],
[
5.95814933,
0.14084287,
1.34704255
],
[
3.53680369,
3.02715021,
3.66462915
],
[
4.17269223,
5.09148311,
0.46452161
]
] |
[
true,
true,
true
] |
CBa2CaCoLiMoNNaPbRuSi2SnTi2
|
Ba2CCaCoLiMoNNaPbRuSi2SnTi2
|
A2B2C2DEFGHIJKLM
|
[
"Ba",
"C",
"Ca",
"Co",
"Li",
"Mo",
"N",
"Na",
"Pb",
"Ru",
"Si",
"Sn",
"Ti"
] |
[
0.125,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.125,
0.0625,
0.125
] |
[
56,
56,
20,
14,
14,
27,
7,
50,
22,
22,
3,
11,
6,
42,
44,
82
] | 16
| 13
| 3
|
[
1,
1,
1
] |
[
"hme21_train_9754"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1001859900675012175243649
|
10018599006750121752436491949273378125201986332024803067382467464547361649196054981052362853110705102745849751749425604311468559528132827800245960845593588
| 2025-04-16T17:18:29
|
DS_jhfis7syauhm_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -147.939243
|
[
[
1.25079232,
0.78965029,
-1.44668409
],
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DS_jhfis7syauhm_0
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DS_jhfis7syauhm_0
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DS_jhfis7syauhm_0
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CoCrCu3HIn2IrMn2MoSSi2V
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DS_jhfis7syauhm_0
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VASP 5.4.4
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DFT-PBE
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CCa2CrCuF2MgNiP2PdRhSiTi2
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data/MD/4357/MD_1024398629573454165794357.json
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DS_jhfis7syauhm_0
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VASP 5.4.4
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DS_jhfis7syauhm_0
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DS_jhfis7syauhm_0
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Cu16Li16
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CuLi
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AB
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1000221659234423916310839
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DS_jhfis7syauhm_0
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DFT-PBE
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Co8Cr8Mn8Mo8
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CoCrMnMo
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ABCD
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1000158784711367422222188
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| 2025-04-16T21:13:01
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DS_jhfis7syauhm_0
| 1
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VASP 5.4.4
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DFT-PBE
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CO_6228243475010518109262313
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CAlCa2ClCoCrCuLiMnMoNNiSSiSn
|
AlCCa2ClCoCrCuLiMnMoNNiSSiSn
|
A2BCDEFGHIJKLMNO
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[
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| 15
| 3
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1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1000405664977476820133057
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| 2025-04-16T21:30:02
|
DS_jhfis7syauhm_0
| 1
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VASP 5.4.4
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DFT-PBE
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CO_1255407884889098595749032
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true,
true
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Au8In8Mg8Sn8
|
AuInMgSn
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ABCD
|
[
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[
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50,
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50,
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50,
50,
50
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1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1000470731569530136971630
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| 2025-04-16T18:34:37
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DS_jhfis7syauhm_0
| 1
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 12.056095
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CO_6990895137765809352481539
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[
true,
true,
true
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HAu2CaClCuFe2InLi2Mg3Mo2NNa2O3PbPd3PtRu2SnTiZn
|
Au2CaClCuFe2HInLi2Mg3Mo2NNa2O3PbPd3PtRu2SnTiZn
|
A3B3C3D2E2F2G2H2I2JKLMNOPQRST
|
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44,
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| 20
| 3
|
[
1,
1,
1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1000482259642921175986307
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| 2025-04-16T21:51:00
|
DS_jhfis7syauhm_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -102.047559
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[
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[] | null | null | null | null | null | null | 2.48062
| 1.550718
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CO_1286332454536044832524696
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[
true,
true,
true
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C2Co2N2Rh2Ru4Sn2V2
|
CCoNRhRu2SnV
|
A2BCDEFG
|
[
"C",
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[
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44,
44,
44,
44,
6,
6,
45,
45
] | 16
| 7
| 3
|
[
1,
1,
1
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[
"hme21_train_10455"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1000436050507106731688008
|
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| 2025-04-16T18:14:48
|
DS_jhfis7syauhm_0
| 1
|
VASP 5.4.4
|
DFT-PBE
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[] | null | null | null | null | null | null | 3.616899
| 1.950669
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CO_5825028781424259397810962
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DS_jhfis7syauhm_0
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DS_jhfis7syauhm_0
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DS_jhfis7syauhm_0
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H3AgAlCl4CoFeIr2LiMn2MoNO2P2PdRuSiSnTi4Zn2
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AgAlCl4CoFeH3Ir2LiMn2MoNO2P2PdRuSiSnTi4Zn2
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A4B4C3D2E2F2G2H2IJKLMNOPQRS
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data/MD/4357/MD_1024398629573454165794357.json
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DS_jhfis7syauhm_0
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VASP 5.4.4
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DFT-PBE
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C4Ag2Al4Au4Ir2Mg2N2O2P2Rh2S4Sc2
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AgAl2Au2C2IrMgNOPRhS2Sc
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A2B2C2D2EFGHIJKL
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[
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data/MD/4357/MD_1024398629573454165794357.json
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| 2025-04-16T18:34:55
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DS_jhfis7syauhm_0
| 1
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 1.836778
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CO_5877385668925723120751619
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true
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Al8Mg8Pb8Ti8
|
AlMgPbTi
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ABCD
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[
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[
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| 4
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1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1000850992865435262034555
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| 2025-04-16T20:07:31
|
DS_jhfis7syauhm_0
| 1
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 3.404561
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CO_1035324948754158976211853
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CCoCrMo2PtSi2
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CCoCrMo2PtSi2
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A2B2CDEF
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data/MD/4357/MD_1024398629573454165794357.json
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DS_jhfis7syauhm_0
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VASP 5.4.4
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DFT-PBE
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Ca8Cr16Mn8
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CaCr2Mn
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A2BC
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1000896892095489966465938
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DS_jhfis7syauhm_0
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VASP 5.4.4
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DFT-PBE
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H4Ag2Ca2Cl2Cr2Cu2In2Ir2K2Li2O2Pt2Ru2Sc2V2
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AgCaClCrCuH2InIrKLiOPtRuScV
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A2BCDEFGHIJKLMNO
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[
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data/MD/4357/MD_1024398629573454165794357.json
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DS_jhfis7syauhm_0
| 1
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VASP 5.4.4
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DFT-PBE
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DS_jhfis7syauhm_0
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DS_jhfis7syauhm_0
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DS_jhfis7syauhm_0
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| 2025-04-16T18:29:07
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DS_jhfis7syauhm_0
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DFT-PBE
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C8Ag8N8P8
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AgCNP
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ABCD
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1001140656234738245142671
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| 2025-04-16T20:03:40
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DS_jhfis7syauhm_0
| 1
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 1.574094
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CAgClCoFeNaV2
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AgCClCoFeNaV2
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A2BCDEFG
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1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1001119423639107436771563
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| 2025-04-16T16:50:16
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DS_jhfis7syauhm_0
| 1
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VASP 5.4.4
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DFT-PBE
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DS_jhfis7syauhm_0
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DS_jhfis7syauhm_0
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data/MD/4357/MD_1024398629573454165794357.json
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DS_jhfis7syauhm_0
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VASP 5.4.4
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DFT-PBE
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End of preview. Expand
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Cite this dataset
Takamoto, S., Shinagawa, C., Motoki, D., Nakago, K., Li, W., Kurata, I., Watanabe, T., Yayama, Y., Iriguchi, H., Asano, Y., Onodera, T., Ishii, T., Kudo, T., Ono, H., Sawada, R., Ishitani, R., Ong, M., Yamaguchi, T., Kataoka, T., Hayashi, A., Charoenphakdee, N., and Ibuka, T. HME21 train. ColabFit, 2023. https://doi.org/10.60732/845cc1b5
Cite this dataset
Takamoto, S., Shinagawa, C., Motoki, D., Nakago, K., Li, W., Kurata, I., Watanabe, T., Yayama, Y., Iriguchi, H., Asano, Y., Onodera, T., Ishii, T., Kudo, T., Ono, H., Sawada, R., Ishitani, R., Ong, M., Yamaguchi, T., Kataoka, T., Hayashi, A., Charoenphakdee, N., and Ibuka, T. HME21 train. ColabFit, 2023. https://doi.org/10.60732/845cc1b5This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_jhfis7syauhm_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
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Dataset Name
HME21 train
Description
The training set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elements, used in the training of a universal NNP called PreFerential Potential (PFP). The dataset specifically contains disordered and unstable structures, and structures that include irregular substitutions, as well as varied temperature and density.
Dataset authors
So Takamoto, Chikashi Shinagawa, Daisuke Motoki, Kosuke Nakago, Wenwen Li, Iori Kurata, Taku Watanabe, Yoshihiro Yayama, Hiroki Iriguchi, Yusuke Asano, Tasuku Onodera, Takafumi Ishii, Takao Kudo, Hideki Ono, Ryohto Sawada, Ryuichiro Ishitani, Marc Ong, Taiki Yamaguchi, Toshiki Kataoka, Akihide Hayashi, Nontawat Charoenphakdee, Takeshi Ibuka
Publication
https://doi.org/10.1038/s41467-022-30687-9
Original data link
https://doi.org/10.6084/m9.figshare.19658538.v2
License
CC-BY-4.0
Number of unique molecular configurations
19954
Number of atoms
554986
Elements included
Ag, Al, Au, Ba, C, Ca, Cl, Co, Cr, Cu, F, Fe, H, In, Ir, K, Li, Mg, Mn, Mo, N, Na, Ni, O, P, Pb, Pd, Pt, Rh, Ru, S, Sc, Si, Sn, Ti, V, Zn
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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Size of downloaded dataset files:
30.4 MB
Size of the auto-converted Parquet files:
30.4 MB
Number of rows:
19,955