JARVIS -- ColabFit
Collection
Datasets from JARVIS in ColabFit format
•
33 items
•
Updated
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_1001600077093872639553055
|
10016000770938726395530554749980855685204611101002553951839909272304906768401338128310145022390819089762581678175435333700864033593745033224463816628248064
| 2025-04-17T18:06:06
|
DS_720rbshv96l1_0
| 1
|
VASP
| null | -3.871146
|
[
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[
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[
[
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0
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[
0,
0.84856351,
0
],
[
0,
0,
0.84856351
]
] | false
| null | null | null | null | null | 0
| 0
| null |
CO_2016411381484630899394022
|
20164113814846308993940226191041658666698456863170710286386341386029862940424645327314801977228469374471781044076377966054527640088143631464850305055849
|
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|
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[
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[
0,
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[
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1.63772825,
1.63772825,
4.91318475
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[
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4.91318475
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1.63772825,
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[
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4.91318475
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[
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[
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[
3.2754565,
3.2754565,
3.2754565
],
[
3.2754565,
0,
0
]
] |
[
true,
true,
true
] |
Ga4Sc8Tc4
|
GaSc2Tc
|
A2BC
|
[
"Ga",
"Sc",
"Tc"
] |
[
0.25,
0.5,
0.25
] |
[
21,
21,
21,
21,
21,
21,
21,
21,
31,
31,
31,
31,
43,
43,
43,
43
] | 16
| 3
| 0
|
[
0,
0,
0
] |
[
"id_prop_25197"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6389/MD_1051452242880517980966389.json
| null |
{"jid": "JVASP-41857_elast-0", "hash": "10514522428805179809663893474364750412709310405684946984820936392850362930914963350382966253080490171470867561904096745572511725056646528949239980846440261", "id": "MD_1051452242880517980966389"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001646675266660450010766
|
10016466752666604500107660563816996627481682483922421460238779722653625758459344504894175060436228651126337053356007965712568739994186385486707162117164440
| 2025-04-16T18:18:40
|
DS_720rbshv96l1_0
| 1
|
VASP
| null | -4.395786
|
[
[
-0.0031146,
0.0006496,
0.00270764
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[
0.0031146,
-0.0006496,
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[
-0.00036646,
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0.00035242
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[
-0.00001801,
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[
0.00001801,
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[
0.00036646,
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[
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[
0.00229242,
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[
0.00037089,
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0.00201024
],
[
-0.00037089,
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],
[
-0.00096615,
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-0.00011558
],
[
0.00096615,
0.00070772,
0.00011558
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[
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-0.00047115
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[
0.00063377,
0.00065344,
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[
-0.00038698,
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0.00013365
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[
-0.00191256,
0.00100244,
0.0015425
],
[
-0.00039966,
0.00055682,
0.00047115
],
[
0.001949,
0.00194638,
0.00090601
],
[
-0.001949,
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-0.00090601
],
[
0.00028067,
0.0002192,
-0.00118836
],
[
0.00038698,
0.00124051,
-0.00013365
],
[
-0.00028067,
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0.00118836
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[
-0.00006853,
0.00082859,
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[
0.00191256,
-0.00100244,
-0.0015425
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[
-0.00063377,
-0.00065344,
0.00064746
],
[
0.00006853,
-0.00082859,
0.00015111
]
] |
[
[
-0.02890511,
-0.01148503,
-0.05093322
],
[
-0.01148464,
0.00374785,
-0.02879924
],
[
-0.05093306,
-0.02879913,
-0.09557948
]
] | false
| null | null | null | null | null | 0.004178
| 0.001942
| null |
CO_4715099518899956008291236
|
4715099518899956008291236965819944996806535394401626601622232875727764838598772153232585622759411169709112690405551274267105339712501059906884240036075813
|
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|
[
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[
-2.59502091,
7.49136247,
-0.56772854
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[
0.02935417,
0.00864736,
8.92503555
]
] |
[
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[
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[
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3.7880361896030075,
1.8829442605582276
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[
-0.8719238128415128,
5.8684674329544215,
7.524383644210475
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[
5.318798922841513,
1.6514343470455788,
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[
0.32729405768760345,
5.37020237292494,
1.128596254942841
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[
3.9073608651781355,
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[
4.119581052312396,
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5.035772145057159
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[
0.8700097225311259,
1.040578894328603,
4.444409853899189
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[
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[
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[
3.576865358114704,
6.479322877024037,
1.7199496210652618
]
] |
[
true,
true,
true
] |
O16Te4Tl4U2
|
O8Te2Tl2U
|
A8B2C2D
|
[
"O",
"Te",
"Tl",
"U"
] |
[
0.6153846153846154,
0.15384615384615385,
0.15384615384615385,
0.07692307692307693
] |
[
92,
92,
81,
81,
81,
81,
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 26
| 4
| 0
|
[
0,
0,
0
] |
[
"id_prop_13003"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8236/MD_6141593357601804752938236.json
| null |
{"jid": "JVASP-29423_main-35", "hash": "614159335760180475293823634491588121184288137762509396222604476286668617895893442082013409164328225464383227722391648584314860184405117558145454350928096", "id": "MD_6141593357601804752938236"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001645813045613329823094
|
10016458130456133298230945210359563987145781371569045495655886390629264161070386054034333741690528940330249443755587119069667076933162892973485211348773634
| 2025-04-16T15:23:12
|
DS_720rbshv96l1_0
| 1
|
VASP
| null | -1.857636
|
[
[
0,
0,
1.31469078
],
[
0,
0,
-2.61661549
],
[
0,
0,
1.30192471
]
] |
[
[
-2.34655266,
0,
0
],
[
0,
-2.34655266,
0
],
[
0,
0,
44.3915502
]
] | false
| null | null | null | null | null | 2.616615
| 1.74441
| null |
CO_7824211631007142706899745
|
782421163100714270689974549616405946348971032602988584817115777813771152866303632211941085112807275648820524916242292733899935632946106221312240956578779
|
3998411976550400972731620717105980299277888386280545238589418405549067586016259354211763189774482517420444101400153494066186159298910103210098239115802621
|
[
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0
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[
0,
5.29177249,
0
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[
0,
0,
10.58354498
]
] |
[
[
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0
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[
0,
0,
8.50024209704577
],
[
0,
0,
2.220190030383749
]
] |
[
true,
true,
true
] |
BrMnSe
|
BrMnSe
|
ABC
|
[
"Br",
"Mn",
"Se"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
25,
34,
35
] | 3
| 3
| 0
|
[
0,
0,
0
] |
[
"id_prop_229458"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9684/MD_1657438593171919044929684.json
| null |
{"jid": "JVASP-138319_main-0", "hash": "1657438593171919044929684536234108733237513903583453192733707818437564354940757262881763139287613733897643399249644676009401427214868981769955935005390186", "id": "MD_1657438593171919044929684"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001626142344880143261241
|
10016261423448801432612412617252317639131277414058161826686699732071067150369976839364554390725121893880885781394271957493899223839650835810893332184219988
| 2025-04-16T20:43:06
|
DS_720rbshv96l1_0
| 1
|
VASP
| null | -3.945751
|
[
[
0.00021127,
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0.16632732
],
[
-0.00021127,
0.00012198,
-0.16632732
],
[
0.00059169,
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],
[
-0.00059169,
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0.05761348
],
[
-0.00055869,
0.00032256,
-0.09158032
],
[
0.00055869,
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0.09158032
],
[
-0.00002838,
0.00001638,
0.14073627
],
[
0.00002838,
-0.00001638,
-0.14073627
]
] |
[
[
10.42837295,
0.0187468,
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],
[
0.0187468,
10.45001426,
0.00495053
],
[
-0.00857472,
0.00495051,
8.223442
]
] | false
| null | null | null | null | null | 0.166327
| 0.114066
| null |
CO_7573833940660776278751711
|
7573833940660776278751711869789550576870446352769033608952501536331658709886569276162839383715580921208153628305820909075061157107540342116734526183812242
|
3957661759318868296027976049873152609660801559281108339050107675326224182755059850094885422348583155464674690812186567657545373851733840422995881483909526
|
[
[
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0
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[
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],
[
-0.000024,
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]
] |
[
[
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[
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[
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[
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],
[
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],
[
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],
[
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1.114804589929,
-0.595880535609
],
[
-1.930945905659,
-1.1147615899290007,
-10.706327464391
]
] |
[
true,
true,
true
] |
H2Si6
|
HSi3
|
A3B
|
[
"H",
"Si"
] |
[
0.25,
0.75
] |
[
14,
14,
14,
14,
14,
14,
1,
1
] | 8
| 2
| 0
|
[
0,
0,
0
] |
[
"id_prop_7815"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7335/MD_5691041378809490628037335.json
| null |
{"jid": "JVASP-12058_main-0", "hash": "5691041378809490628037335523249667361425172696541838294508660870875377456316473351179364826994626159962853830086595447953127060624171006344671471096702683", "id": "MD_5691041378809490628037335"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001674501178635801710122
|
10016745011786358017101227160590655858907798305920417218821897738820659998802147748852092590322983650226222864811482848955336251252787648782049149253449473
| 2025-04-16T16:54:00
|
DS_720rbshv96l1_0
| 1
|
VASP
| null | -0.526537
|
[
[
-0.00812997,
0,
0
],
[
0.00406499,
0,
0.00094574
],
[
0.00406499,
0,
-0.00094574
]
] |
[
[
0.26143504,
0,
0
],
[
0,
0.03726639,
0
],
[
0,
0,
0.77089051
]
] | false
| null | null | null | null | null | 0.00813
| 0.005492
| null |
CO_3592378332806272662983407
|
3592378332806272662983407267822699153547373498066276523155062458455037960194836183431023389658673667710457055667635179012402034975794331979016794753525387
|
5598201410470805857038793048991063928863575311814542127324408069228334166508121566223672829225497135997508936101948336355571240391174527246997390304111269
|
[
[
3.70623,
0,
0
],
[
0,
3.94578,
0
],
[
0,
0,
7.27464
]
] |
[
[
0.015000002305199999,
0,
0
],
[
1.853115,
0,
5.399146147536
],
[
1.853115,
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true
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Br2Se
|
Br2Se
|
A2B
|
[
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[
0.6666666666666666,
0.3333333333333333
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[
34,
35,
35
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| 2
| 0
|
[
0,
0,
0
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0537/MD_6867619864681813365740537.json
| null |
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PO_1001602157028557172948898
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| 2025-04-16T17:06:11
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DS_720rbshv96l1_0
| 1
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VASP
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true
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Cd2Co4O8
|
CdCo2O4
|
A4B2C
|
[
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[
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8,
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8,
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8,
8,
8
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| 3
| 0
|
[
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0
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5066/MD_6017239440420388417135066.json
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PO_1001681062562802385164415
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| 2025-04-16T22:03:29
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DS_720rbshv96l1_0
| 1
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VASP
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CO_1327125871012377811993994
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[
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true
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CuLiZn2
|
CuLiZn2
|
A2BC
|
[
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[
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[
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30,
30,
29
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| 3
| 0
|
[
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0,
0
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4015/MD_4986347928686577279904015.json
| null |
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PO_1001687113536916748269900
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| 2025-04-16T19:49:49
|
DS_720rbshv96l1_0
| 1
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VASP
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| null | null | null | null | null | 0.016082
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CO_7958224356301705707669876
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[
true,
true,
true
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BeNb4Zn
|
BeNb4Zn
|
A4BC
|
[
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[
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[
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41,
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41,
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30
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| 3
| 0
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[
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0,
0
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5953/MD_3242537029323669478025953.json
| null |
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PO_1001649304195017496763054
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| 2025-04-16T21:37:17
|
DS_720rbshv96l1_0
| 1
|
VASP
| null | -5.831224
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[
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CO_8594912925108762939095032
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true
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Cr2Li4O10V3
|
Cr2Li4O10V3
|
A10B4C3D2
|
[
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"V"
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[
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8
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| 4
| 0
|
[
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0
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8703/MD_8944915377772338502238703.json
| null |
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PO_1001651410923508635696681
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| 2025-04-16T16:56:41
|
DS_720rbshv96l1_0
| 1
|
VASP
| null | -1.283215
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[
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CO_4739133384544086140110037
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[
true,
true,
true
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Be3K12P6
|
BeK4P2
|
A4B2C
|
[
"Be",
"K",
"P"
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[
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19,
19,
19,
4,
4,
4,
15,
15,
15,
15,
15,
15
] | 21
| 3
| 0
|
[
0,
0,
0
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[
"id_prop_101385"
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1528/MD_4432593576491516256341528.json
| null |
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PO_1001667547735022352683804
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| 2025-04-16T15:44:44
|
DS_720rbshv96l1_0
| 1
|
VASP
| null | -0.654234
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0
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[
0,
0,
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] | false
| null | null | null | null | null | 0.000532
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| null |
CO_1080660101853165398565182
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[
true,
true,
true
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Ag2Bi2Ca2
|
AgBiCa
|
ABC
|
[
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"Bi",
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[
0.3333333333333333,
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[
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47,
83,
83,
20,
20
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| 3
| 0
|
[
0,
0,
0
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6114/MD_7333098661269614426446114.json
| null |
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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PO_1001691941727450651448411
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| 2025-04-16T21:13:40
|
DS_720rbshv96l1_0
| 1
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VASP
| null | -1.301607
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0
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[
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| null | null | null | null | null | 0.204993
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CO_1067131764465100516432674
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[
true,
true,
true
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I6S4Sb2Sn4
|
I3S2SbSn2
|
A3B2C2D
|
[
"I",
"S",
"Sb",
"Sn"
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[
0.375,
0.25,
0.125,
0.25
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[
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50,
50,
50,
51,
51,
16,
16,
16,
16,
53,
53,
53,
53,
53,
53
] | 16
| 4
| 0
|
[
0,
0,
0
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[
"id_prop_264725"
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7255/MD_3131512084104254707307255.json
| null |
{"jid": "JVASP-144651_main-0", "hash": "3131512084104254707307255945476478206253653221914304399831413090204188875801906781124452882468128488238123656749077376782513828876264027505011791908174395", "id": "MD_3131512084104254707307255"}
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PO_1001657354201091240230626
|
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| 2025-04-16T16:09:11
|
DS_720rbshv96l1_0
| 1
|
VASP
| null | -2.018993
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[
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0,
0,
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[
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0
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[
0,
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0
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[
0,
0,
-4.14754944
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] | false
| null | null | null | null | null | 0.060242
| 0.030121
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CO_7186770482121772101904314
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[
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[
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[
true,
true,
true
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BeOsSr2
|
BeOsSr2
|
A2BC
|
[
"Be",
"Os",
"Sr"
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[
0.25,
0.25,
0.5
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[
38,
38,
4,
76
] | 4
| 3
| 0
|
[
0,
0,
0
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[
"id_prop_300634"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9397/MD_4530737184906801034039397.json
| null |
{"jid": "JVASP-71291_main-0", "hash": "4530737184906801034039397208026622972751257075901446343068303520819810634162662970062657739147054240877245920294776534807093578305403167499900048570882075", "id": "MD_4530737184906801034039397"}
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001665047507220827489291
|
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| 2025-04-16T16:49:28
|
DS_720rbshv96l1_0
| 1
|
VASP
| null | -5.500075
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[
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0,
0
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0
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[
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[
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[
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0
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[
0,
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0
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[
0,
0,
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]
] | false
| null | null | null | null | null | 0.084031
| 0.031372
| null |
CO_7324065570286504608351893
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0
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[
0,
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[
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[
2.008653365,
0,
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] |
[
true,
true,
true
] |
Ga2O5U2
|
Ga2O5U2
|
A5B2C2
|
[
"Ga",
"O",
"U"
] |
[
0.2222222222222222,
0.5555555555555556,
0.2222222222222222
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[
92,
92,
31,
31,
8,
8,
8,
8,
8
] | 9
| 3
| 0
|
[
0,
0,
0
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[
"id_prop_31874"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2260/MD_1481193375907570900212260.json
| null |
{"jid": "JVASP-39582_main-2", "hash": "148119337590757090021226088573650930515244827964156450264043552400035980182904457833790225322838770384037159086964063555876582076239944295957050631612052", "id": "MD_1481193375907570900212260"}
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PO_1001674848260244603724384
|
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| 2025-04-16T21:38:17
|
DS_720rbshv96l1_0
| 1
|
VASP
| null | -2.936309
|
[
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0,
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0
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[
0,
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0
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[
0,
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0
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[
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0
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[
0,
0.53267822,
0
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[
0,
0,
0.53267822
]
] | false
| null | null | null | null | null | 0.001875
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CO_5841743161260968319474719
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[
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[
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[
3.899201112388582,
1.0913226523083202,
4.033327241506778
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] |
[
true,
true,
true
] |
F6GaLi3
|
F6GaLi3
|
A6B3C
|
[
"F",
"Ga",
"Li"
] |
[
0.6,
0.1,
0.3
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[
3,
3,
3,
31,
9,
9,
9,
9,
9,
9
] | 10
| 3
| 0
|
[
0,
0,
0
] |
[
"id_prop_167753"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3216/MD_3797774794586454300103216.json
| null |
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PO_1001601553927156057562862
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| 2025-04-16T18:44:03
|
DS_720rbshv96l1_0
| 1
|
VASP
| null | -3.674932
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0
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[
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0
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[
0,
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| null | null | null | null | null | 0
| 0
| null |
CO_1317759226636062828721150
|
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0,
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0
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[
true,
true,
true
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Co2NbZn
|
Co2NbZn
|
A2BC
|
[
"Co",
"Nb",
"Zn"
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[
0.5,
0.25,
0.25
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[
41,
30,
27,
27
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| 3
| 0
|
[
0,
0,
0
] |
[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3882/MD_5461395016294297578483882.json
| null |
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PO_1001874815851151180505103
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| 2025-04-16T16:10:20
|
DS_720rbshv96l1_0
| 1
|
VASP
| null | -5.410621
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0,
0
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[
0,
1.54961557,
0
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[
0,
0,
1.54961557
]
] | false
| null | null | null | null | null | 0.018224
| 0.018224
| null |
CO_9666058123718626533999157
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] |
[
true,
true,
true
] |
N4
|
N
|
A
|
[
"N"
] |
[
1
] |
[
7,
7,
7,
7
] | 4
| 1
| 0
|
[
0,
0,
0
] |
[
"id_prop_74170"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8977/MD_1054997516213955980278977.json
| null |
{"jid": "JVASP-25416_main-3", "hash": "10549975162139559802789770475294560893809407123376251977299822965406628806216552935112527294813716814510147956242806901189790886146156410525749940394420256", "id": "MD_1054997516213955980278977"}
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PO_1001878070869854765690019
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| 2025-04-16T19:00:55
|
DS_720rbshv96l1_0
| 1
|
VASP
| null | -2.375265
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[
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0
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[
0,
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0
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[
0,
0,
-0.53352914
]
] | false
| null | null | null | null | null | 0.010647
| 0.006184
| null |
CO_8796764231965643764481521
|
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[
true,
true,
true
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Pt4Se6Tl2
|
Pt2Se3Tl
|
A3B2C
|
[
"Pt",
"Se",
"Tl"
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[
0.3333333333333333,
0.5,
0.16666666666666666
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[
81,
81,
78,
78,
78,
78,
34,
34,
34,
34,
34,
34
] | 12
| 3
| 0
|
[
0,
0,
0
] |
[
"id_prop_12607"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0291/MD_3769469502661052524960291.json
| null |
{"jid": "JVASP-29338_main-18", "hash": "3769469502661052524960291344807466210712367504925585814733582571260946534565101091416394904544636687052536851043611820667009022682703159141704050881148618", "id": "MD_3769469502661052524960291"}
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|
PO_1001815132767346894611150
|
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| 2025-04-16T16:25:53
|
DS_720rbshv96l1_0
| 1
|
VASP
| null | -5.59362
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[
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0,
0,
0
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[
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0
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0
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0
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[
0,
-8.54574284,
0
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[
0,
0,
-8.54574275
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] | false
| null | null | null | null | null | 0
| 0
| null |
CO_1069768249046755888540106
|
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[
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0,
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5.342342
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[
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[
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[
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0,
4.0067565
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[
true,
true,
true
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Er2Ir4
|
ErIr2
|
A2B
|
[
"Er",
"Ir"
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[
0.3333333333333333,
0.6666666666666666
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[
68,
68,
77,
77,
77,
77
] | 6
| 2
| 0
|
[
0,
0,
0
] |
[
"id_prop_79008"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7296/MD_7350481205491770138127296.json
| null |
{"jid": "JVASP-19731_main-0", "hash": "7350481205491770138127296623907086698879128510959951532059361853214153344366845023699868005199858805466377933420014470028850369961349568276181010988957534", "id": "MD_7350481205491770138127296"}
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001849448298715321487457
|
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| 2025-04-16T21:38:17
|
DS_720rbshv96l1_0
| 1
|
VASP
| null | 0.165964
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[
[
0,
0,
0
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[
0,
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0
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[
0,
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[
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[
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0,
0
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[
0,
0.07652793,
0
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[
0,
0,
-0.39185594
]
] | false
| null | null | null | null | null | 0.008454
| 0.005636
| null |
CO_2111928155325106487100656
|
2111928155325106487100656791969141798440937194675159560795433215624344253013742378072613830326611924387655996776040534622976564005569010536814085114240847
|
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] |
[
true,
true,
true
] |
In4Sr2
|
In2Sr
|
A2B
|
[
"In",
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] |
[
0.6666666666666666,
0.3333333333333333
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[
38,
38,
49,
49,
49,
49
] | 6
| 2
| 0
|
[
0,
0,
0
] |
[
"id_prop_81372"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1382/MD_1335475961698558512901382.json
| null |
{"jid": "JVASP-17594_main-6", "hash": "13354759616985585129013821954135336653393317624738725611637203382784455820225998050624610252542047025300422940635832706742335915382454186603106190077380577", "id": "MD_1335475961698558512901382"}
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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PO_1001880401242390607451038
|
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| 2025-04-16T21:57:13
|
DS_720rbshv96l1_0
| 1
|
VASP
| null | -4.321718
|
[
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0,
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[
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[
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[
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[
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0
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[
0,
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0
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[
0,
0,
-29.08733769
]
] | false
| null | null | null | null | null | 0
| 0
| null |
CO_1196022065779480503266501
|
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[
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[
4.80920025,
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4.88133825
]
] |
[
true,
true,
true
] |
Mn4Rh8Tm4
|
MnRh2Tm
|
A2BC
|
[
"Mn",
"Rh",
"Tm"
] |
[
0.25,
0.5,
0.25
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[
69,
69,
69,
69,
25,
25,
25,
25,
45,
45,
45,
45,
45,
45,
45,
45
] | 16
| 3
| 0
|
[
0,
0,
0
] |
[
"id_prop_36428"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
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DS_720rbshv96l1_0
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DS_720rbshv96l1_0
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DS_720rbshv96l1_0
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DS_720rbshv96l1_0
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true
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N3PZn
|
N3PZn
|
A3BC
|
[
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[
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0.2,
0.2
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[
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7,
7,
7
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| 3
| 0
|
[
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0
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/8403/MD_1100405726284490526618403.json
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PO_1001825438501829124894113
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| 2025-04-16T21:40:11
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DS_720rbshv96l1_0
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VASP
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CO_3682686327290296620655563
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H12AlO12SbZn2
|
AlH12O12SbZn2
|
A12B12C2DE
|
[
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| 5
| 0
|
[
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4819/MD_6705561441708317390974819.json
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PO_1001895421113077475509388
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| 2025-04-16T16:55:04
|
DS_720rbshv96l1_0
| 1
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VASP
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CO_2101850778328676472659687
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Br6U2
|
Br3U
|
A3B
|
[
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[
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[
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| 2
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5779/MD_8838145318466214829625779.json
| null |
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PO_1001881109230605167783874
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| 2025-04-16T16:30:02
|
DS_720rbshv96l1_0
| 1
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VASP
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C14H12N4O2
|
C7H6N2O
|
A7B6C2D
|
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/8082/MD_1343295339543381056098082.json
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PO_1001859905754190681540337
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| 2025-04-16T20:14:25
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DS_720rbshv96l1_0
| 1
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VASP
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O14V4Y4
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O7V2Y2
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A7B2C2
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/3708/MD_3252559340684777640633708.json
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PO_1001849631143794039600300
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| 2025-04-16T20:11:06
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DS_720rbshv96l1_0
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VASP
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F6Rb2Sn
|
F6Rb2Sn
|
A6B2C
|
[
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[
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/4740/MD_1052545458562053870414740.json
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PO_1001824606583243560913472
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| 2025-04-16T18:14:17
|
DS_720rbshv96l1_0
| 1
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VASP
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Br3PbRb
|
Br3PbRb
|
A3BC
|
[
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[
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[
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| 3
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[
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0
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5152/MD_7490485797755621540985152.json
| null |
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PO_1001867718526056936374188
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| 2025-04-16T19:06:05
|
DS_720rbshv96l1_0
| 1
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VASP
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CO_3605338025593387358247216
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MgScSe
|
MgScSe
|
ABC
|
[
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[
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[
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| 3
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3218/MD_5551146351783820605573218.json
| null |
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PO_1001778403036742859240531
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| 2025-04-16T17:47:41
|
DS_720rbshv96l1_0
| 1
|
VASP
| null | -5.520479
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CO_1087366044000895846889206
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LiMnO4P
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A4BCD
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/0021/MD_9873868769671567524580021.json
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| 2025-04-16T17:30:41
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DS_720rbshv96l1_0
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VASP
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Ag4Hg2I8
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Ag2HgI4
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A4B2C
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[
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[
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[
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/5776/MD_1131610601178454689965776.json
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PO_1001700452706249343806410
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| 2025-04-16T17:30:41
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DS_720rbshv96l1_0
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VASP
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Cd2Cu4Ge2S8
|
CdCu2GeS4
|
A4B2CD
|
[
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[
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| 4
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|
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7661/MD_2335488083893673648567661.json
| null |
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PO_1001739876936642233215707
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| 2025-04-16T18:36:30
|
DS_720rbshv96l1_0
| 1
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VASP
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[
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true
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HoK3
|
HoK3
|
A3B
|
[
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[
0.25,
0.75
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[
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19,
19,
19
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| 2
| 0
|
[
0,
0,
0
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9901/MD_9934784890381683118519901.json
| null |
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PO_1001710671354819441917476
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| 2025-04-16T21:37:17
|
DS_720rbshv96l1_0
| 1
|
VASP
| null | -4.568881
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CO_1010071734479911360079254
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true
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As4Mn4
|
AsMn
|
AB
|
[
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[
0.5,
0.5
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[
25,
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33,
33
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| 2
| 0
|
[
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0
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5441/MD_5130676297465343175575441.json
| null |
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PO_1001772068638477362157926
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| 2025-04-16T20:15:15
|
DS_720rbshv96l1_0
| 1
|
VASP
| null | -1.969742
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data/MD/3981/MD_1102457561521851557353981.json
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DS_720rbshv96l1_0
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AB
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data/MD/2419/MD_1089934353666463425642419.json
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DS_720rbshv96l1_0
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data/MD/5147/MD_8365930532057747304145147.json
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| 2025-04-17T18:48:22
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DS_720rbshv96l1_0
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VASP
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Fe4I12K4
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FeI3K
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A3BC
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6580/MD_9964253144934197181866580.json
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PO_1001725103857083599461649
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| 2025-04-16T21:27:46
|
DS_720rbshv96l1_0
| 1
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VASP
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[
true,
true,
true
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C11H20O4Ti
|
C11H20O4Ti
|
A20B11C4D
|
[
"C",
"H",
"O",
"Ti"
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[
0.3055555555555556,
0.5555555555555556,
0.1111111111111111,
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1,
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6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8
] | 36
| 4
| 0
|
[
0,
0,
0
] |
[
"id_prop_171040"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5387/MD_3041437153535335255685387.json
| null |
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PO_1001782096831726637107999
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| 2025-04-16T17:31:19
|
DS_720rbshv96l1_0
| 1
|
VASP
| null | -0.042124
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0
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[
0,
0,
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] | false
| null | null | null | null | null | 0.026505
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CO_1255730996977754316771508
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[
true,
true,
true
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Cd3Cu3Pr3
|
CdCuPr
|
ABC
|
[
"Cd",
"Cu",
"Pr"
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[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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[
48,
48,
48,
29,
29,
29,
59,
59,
59
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"id_prop_305962"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5613/MD_1487263981434709355545613.json
| null |
{"jid": "JVASP-150432_main-9", "hash": "1487263981434709355545613092800522344074261750889894286403317824292086671827787384689153951824702348603712303465337438523369768380627957687677944375009158", "id": "MD_1487263981434709355545613"}
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001709585089124766749300
|
10017095850891247667493004012494077970492304929018179878911754995252531430237223096793155183004620676429735635836986814098789633904432357122760278566670728
| 2025-04-16T16:10:07
|
DS_720rbshv96l1_0
| 1
|
VASP
| null | -2.662354
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[
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0,
0,
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[
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0
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[
0,
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0
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[
0,
0,
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] | false
| null | null | null | null | null | 0.001164
| 0.000639
| null |
CO_8746552489149595433933209
|
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0
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0
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0,
0,
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[
0,
0,
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] |
[
true,
true,
true
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Sb5Th
|
Sb5Th
|
A5B
|
[
"Sb",
"Th"
] |
[
0.8333333333333334,
0.16666666666666666
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[
90,
51,
51,
51,
51,
51
] | 6
| 2
| 0
|
[
0,
0,
0
] |
[
"id_prop_245759"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0223/MD_1287497619753656417080223.json
| null |
{"jid": "JVASP-124706_main-28", "hash": "12874976197536564170802232563661406089368219481166337776444885866701589697547346729891134257142732039771030726185552129570624404750230665364015679172448931", "id": "MD_1287497619753656417080223"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001758510141811504689168
|
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| 2025-04-16T21:13:01
|
DS_720rbshv96l1_0
| 1
|
VASP
| null | -0.528829
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[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
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0,
0
],
[
0,
-7.34517228,
0
],
[
0,
0,
-7.34517228
]
] | false
| null | null | null | null | null | 0
| 0
| null |
CO_1288631456654261770218830
|
12886314566542617702188309284383291559976649492789690975645212240866331802373813446847125972987624802449692106745120978094838996115499470602056893237248255
|
1315689153484338751929091037469839747171904789764282513913327857492617416042878470399133343162812753432303642094838428095688165737818629887267921939491353
|
[
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0
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[
0,
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[
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[
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0,
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[
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0
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[
0,
0,
0
]
] |
[
true,
true,
true
] |
CrSr3
|
CrSr3
|
A3B
|
[
"Cr",
"Sr"
] |
[
0.25,
0.75
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[
38,
38,
38,
24
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"id_prop_37265"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5108/MD_1229764539503363148315108.json
| null |
{"jid": "JVASP-37600_main-0", "hash": "12297645395033631483151089228031197746442575389701125799984974789305176299851497874947095034219725195469965425964246138532532561473714212454863575784790028", "id": "MD_1229764539503363148315108"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001725050568899913862857
|
10017250505688999138628578647691701343495682635601528332137628213069845638168270668611095450401477420654677917890010773628043324555265291532572282942224839
| 2025-04-16T22:03:29
|
DS_720rbshv96l1_0
| 1
|
VASP
| null | -3.857859
|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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] |
[
[
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0,
0
],
[
0,
-100.57062112,
0
],
[
0,
0,
-100.57062112
]
] | false
| null | null | null | null | null | 0
| 0
| null |
CO_8472691723078432634035117
|
8472691723078432634035117906230986203180274289432014387545429115156684935074312983991266256464436568260983438839600732592993420651823068600561700393232129
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|
[
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0,
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[
0,
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[
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[
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[
-2.81533794,
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]
] |
[
true,
true,
true
] |
MnNiP
|
MnNiP
|
ABC
|
[
"Mn",
"Ni",
"P"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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[
25,
28,
15
] | 3
| 3
| 0
|
[
0,
0,
0
] |
[
"id_prop_128067"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1908/MD_2555470379095529258721908.json
| null |
{"jid": "JVASP-78826_main-1", "hash": "2555470379095529258721908876540528923115757494280166707165490494839394636553479282843610478783455153770388136919300470874946511426783672234726962644228018", "id": "MD_2555470379095529258721908"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001749918600054265361528
|
10017499186000542653615280305470917638652440954627083725375657052505776974556389498907064964919816844298192857239234018727347604360416252690291628476787810
| 2025-04-16T18:08:14
|
DS_720rbshv96l1_0
| 1
|
VASP
| null | -5.179492
|
[
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[
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[
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0
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[
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0
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[
0,
0,
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] | false
| null | null | null | null | null | 1.094934
| 0.296271
| null |
CO_6412531225593966877178419
|
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O20Si4Yb8
|
O5SiYb2
|
A5B2C
|
[
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| 3
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|
[
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8365/MD_2067932243073677109768365.json
| null |
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PO_1001743892544420560546646
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| 2025-04-16T21:51:00
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DS_720rbshv96l1_0
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VASP
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CO_1192965944076553091493976
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HfSe2
|
HfSe2
|
A2B
|
[
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[
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[
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| 2
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2139/MD_7262037183249458865222139.json
| null |
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PO_1001749864123899289330146
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| 2025-04-16T17:50:00
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DS_720rbshv96l1_0
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VASP
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CO_3432779513899700430118126
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Rh2Si2Th
|
Rh2Si2Th
|
A2B2C
|
[
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[
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[
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45,
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90
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| 3
| 0
|
[
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0
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2420/MD_2769671892794894225742420.json
| null |
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PO_1001723623892717326648580
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| 2025-04-17T18:16:17
|
DS_720rbshv96l1_0
| 1
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VASP
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| null | null | null | null | null | 0
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CO_3392359185843331975087519
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[
true,
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true
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Mn4Pt4Sb4
|
MnPtSb
|
ABC
|
[
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[
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78,
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| 3
| 0
|
[
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0
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2131/MD_1266535861267495855902131.json
| null |
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PO_1001792588024712296753619
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| 2025-04-16T21:22:14
|
DS_720rbshv96l1_0
| 1
|
VASP
| null | -3.101893
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[
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[
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[
0,
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| null | null | null | null | null | 0
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CO_1106405108885801872740741
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[
true,
true,
true
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Rh3Se
|
Rh3Se
|
A3B
|
[
"Rh",
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[
0.75,
0.25
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[
34,
45,
45,
45
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| 2
| 0
|
[
0,
0,
0
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4722/MD_5604619960563516565674722.json
| null |
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PO_1001789785509258583429700
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| 2025-04-17T18:06:06
|
DS_720rbshv96l1_0
| 1
|
VASP
| null | -2.636044
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CO_2018228349076959054233092
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Co4O8Rb10
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Co2O4Rb5
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A5B4C2
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8514/MD_1223359453965680908108514.json
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PO_1001767214716651715757638
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DS_720rbshv96l1_0
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VASP
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Cr4F12O4
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CrF3O
|
A3BC
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/1280/MD_3061776516455038892441280.json
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PO_1001768842050984555421651
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| 2025-04-16T15:44:14
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DS_720rbshv96l1_0
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VASP
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Be2Bi2Y4
|
BeBiY2
|
A2BC
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[
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[
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9908/MD_5678171752447625977249908.json
| null |
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PO_1001784141612114882123155
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| 2025-04-16T17:27:48
|
DS_720rbshv96l1_0
| 1
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VASP
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Hg4O8S2
|
Hg2O4S
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A4B2C
|
[
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| 3
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6863/MD_3366610206895461866406863.json
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PO_1001715078609664720108172
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| 2025-04-16T21:44:51
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DS_720rbshv96l1_0
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VASP
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[
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[
true,
true,
true
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Ge2Li4O10V2
|
GeLi2O5V
|
A5B2CD
|
[
"Ge",
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"O",
"V"
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[
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32,
32,
8,
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8,
8,
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8,
8
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| 4
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[
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/4465/MD_9912653693878163779064465.json
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PO_1001760569064152821568019
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DS_720rbshv96l1_0
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VASP
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CO_2721756988064422168776542
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Be2LiTc
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Be2LiTc
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A2BC
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[
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[
0.5,
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[
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[
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/8652/MD_6938358762310051806858652.json
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PO_1001744044983993205410520
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| 2025-04-16T20:58:52
|
DS_720rbshv96l1_0
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VASP
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[
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| null | null | null | null | null | 0
| 0
| null |
CO_7542598705357793839901918
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[
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[
true,
true,
true
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NbOsPb
|
NbOsPb
|
ABC
|
[
"Nb",
"Os",
"Pb"
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[
0.3333333333333333,
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0.3333333333333333
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[
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[
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0
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3605/MD_3979187846182899890283605.json
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PO_1001773899407602470358460
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| 2025-04-16T16:51:12
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DS_720rbshv96l1_0
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VASP
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CO_1180492923056940022119172
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[
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true
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Ca2O8Tb4
|
CaO4Tb2
|
A4B2C
|
[
"Ca",
"O",
"Tb"
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[
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[
0,
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0
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3700/MD_7506862716601570588843700.json
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End of preview. Expand
in Data Studio
Cite this dataset
Choudhary, K., DeCost, B., Major, L., Butler, K., Thiyagalingam, J., and Tavazza, F. JARVIS ALIGNN FF. ColabFit, 2023. https://doi.org/10.60732/45deafd8
Cite this dataset
Choudhary, K., DeCost, B., Major, L., Butler, K., Thiyagalingam, J., and Tavazza, F. JARVIS ALIGNN FF. ColabFit, 2023. https://doi.org/10.60732/45deafd8This 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_720rbshv96l1_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
JARVIS ALIGNN FF
Description
The JARVIS_ALIGNN_FF dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset is a subset of the JARVIS DFT dataset, filtered to contain just the first, last, middle, maximum energy and minimum energy structures. Additionally, calculation run snapshots are filtered for uniqueness, and the dataset contains only perfect structures. DFT energies, stresses and forces in this dataset were used to train an atomisitic line graph neural network (ALIGNN)-based FF model. JARVIS is a set of tools and datasets built to meet current materials design challenges.
Dataset authors
Kamal Choudhary, Brian DeCost, Lily Major, Keith Butler, Jeyan Thiyagalingam, Francesca Tavazza
Publication
https://doi.org/10.1039/D2DD00096B
Original data link
https://ndownloader.figshare.com/files/38522315
License
CC-BY-4.0
Number of unique molecular configurations
304146
Number of atoms
3178329
Elements included
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co, Cr, Cs, Cu, Dy, Er, Eu, F, Fe, Ga, Gd, Ge, H, He, Hf, Hg, Ho, I, In, Ir, K, Kr, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, Ne, Ni, Np, O, Os, P, Pa, Pb, Pd, Pm, Pr, Pt, Pu, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sm, Sn, Sr, Ta, Tb, Tc, Te, Th, Ti, Tl, Tm, U, V, W, Xe, Y, Yb, Zn, Zr
Properties included
energy, atomic forces, cauchy stress
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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