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_1000036938732805766365378
|
10000369387328057663653783977127452280929814327931653603687891149607465203437109418913308133022998561363959614865017932639954773757297077848591624509312502
| 2025-04-16T16:06:23
|
DS_5ar73nonq6l1_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -1.49794
| null | null | null | null | null |
CO_3746712536546797483894515
|
3746712536546797483894515325318822997449672204147978068450270681240325248947252253413576765075624041898272795616426370701777784508708515072111058859447786
|
6065867978337818833471946350466332521389838641823312389703022469619945526418426251848664410334187036519465848723522978701740998540330479730359202461783748
|
[
[
4.632696721497225,
0,
2.674950212720874
],
[
1.5447766600299067,
4.3676990713886354,
2.6746790093444743
],
[
0,
0,
5.35033294
]
] |
[
[
4.632692088800503,
0,
2.674952888103601
],
[
3.0887428682369475,
2.183853903393389,
5.349975729996017
],
[
4.63311121361873,
3.275778671240548,
8.024987671844114
],
[
1.5443729780785043,
1.0919247678471589,
2.67499856579949
]
] |
[
true,
true,
true
] |
AuBiPu2
|
AuBiPu2
|
A2BC
|
[
"Au",
"Bi",
"Pu"
] |
[
0.25,
0.25,
0.5
] |
[
94,
94,
83,
79
] | 4
| 3
| 0
|
[
0,
0,
0
] |
[
"megnet-mp-2019-04-01_103456"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000076947144132251460187
|
10000769471441322514601871284175234576953601508366416490827854554363622900543174733029677848165136913884814937823484614325081151378484662789274701886041085
| 2025-04-16T17:45:47
|
DS_5ar73nonq6l1_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -16.089553
| null | null | null | null | null |
CO_6951265334806661407111078
|
695126533480666140711107821965881475264786800764770115054131269206602873859854529539496482251175539253767672357419193348014157405452921412159617279767857
|
745917197143512135206259808056122131755952233439118840315060023882444321540662554670388634961493002340234256931859731293450180331807103877437223967406979
|
[
[
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0,
2.5435528499478155e-16
],
[
6.680040239354724e-16,
4.15393704,
2.5435528499478155e-16
],
[
0,
0,
9.17486825
]
] |
[
[
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7.7636817644675
],
[
1.0384842600000002,
1.03848426,
1.4111864855325
],
[
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3.11545278,
4.587434125
],
[
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4.587434125
],
[
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3.11545278,
3.02485313847425
],
[
1.0384842600000002,
1.03848426,
6.150015111525749
],
[
1.0384842600000004,
3.11545278,
2.5435528499478155e-16
],
[
3.11545278,
1.03848426,
2.5435528499478155e-16
]
] |
[
true,
true,
true
] |
As2F2Sr2Zn2
|
AsFSrZn
|
ABCD
|
[
"As",
"F",
"Sr",
"Zn"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
38,
38,
30,
30,
33,
33,
9,
9
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"megnet-mp-2019-04-01_71227"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000072492971460273735356
|
10000724929714602737353565911162738142754641651447817569003730524831485953816437899273756955254465462540321466015199653223518253173535681035000778579556706
| 2025-04-16T22:04:30
|
DS_5ar73nonq6l1_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -58.385318
| null | null | null | null | null |
CO_1288337337720867598901677
|
128833733772086759890167771035014670081383728712395109141546415370728315649742481886693028082008684898562654564590461014300887385908459187073563304709999
|
5221198637970480681667372639490262649290834941320683908389942632141459091690595913473998167838291588792976903467713051370586509918834733725504781641714715
|
[
[
5.47596042,
0,
3.353058700305298e-16
],
[
-0.006049263062113471,
5.696315677961259,
3.487989347780552e-16
],
[
0,
0,
7.8246931
]
] |
[
[
2.799416308501384,
3.139062984338433,
1.9561732750000005
],
[
5.393904103006674,
0.3394320586183555,
1.9561732750000005
],
[
2.654051578633395,
2.4840835187394132,
5.868519825000001
],
[
0.06927690967052803,
5.351905039440365,
5.868519825000001
],
[
2.735708207513007,
5.687087646562962,
7.808902869324201
],
[
5.469993612816481,
2.849650273688255,
3.9334497472907004
],
[
2.735708207513007,
5.687087646562962,
3.9281367806758003
],
[
5.469993612816481,
2.849650273688255,
7.803589902709301
],
[
4.408932916270788,
4.587636061243981,
0.38423937936860053
],
[
3.8430173611470546,
1.6919880384561887,
3.5532870330272006
],
[
1.1012421161829185,
1.1455860459947889,
4.333972313000401
],
[
1.6468562732447167,
3.9812518646936494,
7.3978482667019
],
[
1.1012421161829185,
1.1455860459947889,
7.4030673369996
],
[
1.6468562732447167,
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4.3391913832981
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[
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4.587636061243981,
3.528107170631401
],
[
3.8430173611470546,
1.6919880384561887,
0.3590595169728003
],
[
2.1837765570852374,
5.56205921374739,
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],
[
0.4578405651112039,
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1.9561732750000003
],
[
3.290914605458825,
0.18114283855916805,
5.868519825
],
[
4.908346588361464,
3.0504397050207115,
5.868519825000001
]
] |
[
true,
true,
true
] |
Fe4LaO12Sm3
|
Fe4LaO12Sm3
|
A12B4C3D
|
[
"Fe",
"La",
"O",
"Sm"
] |
[
0.2,
0.05,
0.6,
0.15
] |
[
57,
62,
62,
62,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20
| 4
| 0
|
[
0,
0,
0
] |
[
"megnet-mp-2019-04-01_35138"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000025513730682873894969
|
10000255137306828738949691133575882048193743417105043420830312135681092456268956970757805252683854405250775789289084694654078735361301082821332815599185275
| 2025-04-16T16:50:24
|
DS_5ar73nonq6l1_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -101.302329
| null | null | null | null | null |
CO_6566100803624843021233999
|
6566100803624843021233999201491555129322020961776905997437779975186071011397046367287771416456454504163429617486327152359071185306808452910996988963736958
|
1275186324311721743946767878049413865927030406510409246905224588652364889615152419799501335546351683779152072794344988610537368259836258251699997830838093
|
[
[
8.960410959813077,
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],
[
3.1848703633187587e-15,
19.80489712,
1.2127001932725316e-15
],
[
0,
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5.48278243
]
] |
[
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[
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[
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10.628139600271039,
3.3426192236681582
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[
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[
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[
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18.90613108379728,
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4.04475285233807
],
[
0.6723533967805355,
9.00368252379728,
1.9359015631134655
]
] |
[
true,
true,
true
] |
C12K4O40U4
|
C3KO10U
|
A10B3CD
|
[
"C",
"K",
"O",
"U"
] |
[
0.2,
0.06666666666666667,
0.6666666666666666,
0.06666666666666667
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[
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8,
8,
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8
] | 60
| 4
| 0
|
[
0,
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0
] |
[
"megnet-mp-2019-04-01_51309"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000045196124136228279992
|
10000451961241362282799927095765532542655511994889765915712968363840900654554809881192464222277127763114663295868104723724191605972834380204971925798817894
| 2025-04-16T18:20:07
|
DS_5ar73nonq6l1_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -5.296079
| null | null | null | null | null |
CO_9658617127190282032884388
|
9658617127190282032884388283525677002220732259857300581639814401496619997048400228604222049198883933523320217245790176843230882928182497182696913541448984
|
11542940105858821974237656373696984089473916299383237108955298280081371893205951586442680586624817905187628812496233789339281760536839745596159071516176809
|
[
[
4.56268856071068,
0,
0.558422708325107
],
[
-2.2471718930639555,
3.9709375952114203,
-0.5584227083251064
],
[
0,
0,
18.91932626
]
] |
[
[
4.528761835929975,
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0.8356079154150556
],
[
1.8722625123543044,
1.5688300832409374,
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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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],
[
4.217830417471078,
0.20109225075910153,
3.3761264236522432
]
] |
[
true,
true,
true
] |
Cd5STe4
|
Cd5STe4
|
A5B4C
|
[
"Cd",
"S",
"Te"
] |
[
0.5,
0.1,
0.4
] |
[
48,
48,
48,
48,
48,
52,
52,
52,
52,
16
] | 10
| 3
| 0
|
[
0,
0,
0
] |
[
"megnet-mp-2019-04-01_35351"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1000025082375151781349222
|
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| 2025-04-16T18:44:29
|
DS_5ar73nonq6l1_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -9.674225
| null | null | null | null | null |
CO_4042563725806311818592369
|
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[
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[
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[
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1.1266818137628283
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[
3.3509924446391177,
2.9750893159387504,
9.097569425044291
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[
true,
true,
true
] |
H2K2O2
|
HKO
|
ABC
|
[
"H",
"K",
"O"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
19,
19,
1,
1,
8,
8
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"megnet-mp-2019-04-01_131765"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1000078280156525543064583
|
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| 2025-04-16T17:41:23
|
DS_5ar73nonq6l1_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 2.363312
| null | null | null | null | null |
CO_1346323990512275574332090
|
1346323990512275574332090714386752104638552403437059589527803098213299694188731533593257135070662235599719581541086088552874762529699919565990959492930951
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|
[
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[
0,
0,
3.77573488
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[
[
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[
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[
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0.9439337200000003
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[
-4.164489697842308,
4.5590111728540075,
0.9439337200000003
]
] |
[
true,
true,
true
] |
CMg6Ni
|
CMg6Ni
|
A6BC
|
[
"C",
"Mg",
"Ni"
] |
[
0.125,
0.75,
0.125
] |
[
12,
12,
12,
12,
12,
12,
28,
6
] | 8
| 3
| 0
|
[
0,
0,
0
] |
[
"megnet-mp-2019-04-01_92654"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1000023668316595128839921
|
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| 2025-04-16T16:46:17
|
DS_5ar73nonq6l1_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -4.11102
| null | null | null | null | null |
CO_3560713511424289452334982
|
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|
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|
[
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0,
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[
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6.544363637496016,
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[
0,
0,
7.55534448
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] |
[
[
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3.7778887851805996
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[
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[
0,
0,
0
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[
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[
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[
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2.2424981883880224,
0.0000037352683752631077
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[
1.2560595903896068,
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5.422908395847424,
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[
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3.7776683806623987
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5.6132356042340685
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[
4.247321508173502,
1.1214552416485921,
1.9421163874355094
]
] |
[
true,
true,
true
] |
Hg2Pt4Se6
|
HgPt2Se3
|
A3B2C
|
[
"Hg",
"Pt",
"Se"
] |
[
0.16666666666666666,
0.3333333333333333,
0.5
] |
[
80,
80,
78,
78,
78,
78,
34,
34,
34,
34,
34,
34
] | 12
| 3
| 0
|
[
0,
0,
0
] |
[
"megnet-mp-2019-04-01_2215"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1000077796347729509470946
|
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| 2025-04-16T18:09:42
|
DS_5ar73nonq6l1_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -19.838808
| null | null | null | null | null |
CO_1065289640729238904656346
|
10652896407292389046563461418737370139616644123822502253728823276435526661006318337770714626660338843124316472422051558093867283793236803904413722294159425
|
5295539333123114722888915067888836396921957683317254350145066886595722805918855163242738544775639552390412109021945663323085566248905015969235830489943710
|
[
[
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0,
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[
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3.854786348775741,
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[
0,
0,
7.74299566
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] |
[
[
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3.812537890393159,
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[
1.56802286952823,
2.162959168161556,
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[
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5.456069888208026
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[
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[
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3.116706551789301,
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[
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0.37698268576487237,
5.986476479806571
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[
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1.7028557243580325,
0.4644626313290736
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[
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3.067715229731151
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0.788209345258096
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[
0.6576802393765774,
1.9578190030387577,
3.4201758478782343
]
] |
[
true,
true,
true
] |
MnO6WZn2
|
MnO6WZn2
|
A6B2CD
|
[
"Mn",
"O",
"W",
"Zn"
] |
[
0.1,
0.6,
0.1,
0.2
] |
[
25,
30,
30,
74,
8,
8,
8,
8,
8,
8
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"megnet-mp-2019-04-01_9318"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1000040394848320963104494
|
10000403948483209631044947402520226747332393746892145846825200210454812140798203589898963398687934676085911125188859076892220515769946265903036219101507629
| 2025-04-16T21:21:56
|
DS_5ar73nonq6l1_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -24.184491
| null | null | null | null | null |
CO_9254119661855882645174406
|
9254119661855882645174406807115837864985866359447138567757127996815182189238988251645145467170451865869817470217439379777910346769494150928038015452262253
|
3673853570279075661369601116205242641478372370878387058078132797712663136146220019706814749443021073943212310778006799623025866987208188882857525603044159
|
[
[
3.94199532,
0,
2.413775975445923e-16
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[
6.269667183390744e-16,
3.89874938,
2.3872954744473637e-16
],
[
0,
0,
11.5940371
]
] |
[
[
0,
0,
0
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[
0,
0,
7.869916443109
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[
0,
0,
3.724120656891
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[
1.9709976600000003,
1.94937469,
9.591259943271801
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[
1.9709976600000003,
1.94937469,
2.0027771567282002
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[
1.9709976600000003,
1.94937469,
5.79701855
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[
1.97099766,
0,
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[
3.134833591695372e-16,
1.94937469,
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[
1.97099766,
0,
2.3245696564387
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[
3.134833591695372e-16,
1.94937469,
2.3370448403583
],
[
1.9709976600000003,
1.94937469,
2.400535724946643e-16
]
] |
[
true,
true,
true
] |
ClFe2O5Sr3
|
ClFe2O5Sr3
|
A5B3C2D
|
[
"Cl",
"Fe",
"O",
"Sr"
] |
[
0.09090909090909091,
0.18181818181818182,
0.45454545454545453,
0.2727272727272727
] |
[
38,
38,
38,
26,
26,
17,
8,
8,
8,
8,
8
] | 11
| 4
| 0
|
[
0,
0,
0
] |
[
"megnet-mp-2019-04-01_55464"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1000002650996072383960442
|
10000026509960723839604428735428153413965160353532442783446516841579202495125200097617606789008491378052929271349541496424511210246334959713653620693095300
| 2025-04-16T16:28:13
|
DS_5ar73nonq6l1_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -16.400124
| null | null | null | null | null |
CO_9694363737969445987040988
|
9694363737969445987040988499383851378261021098781401781893271449176498289506162770683981138892866173552135514215842936364110512245848952322077203507625541
|
6223503002328181025474722419032662435917914200436091112879821438239835228114307867487141923107690024621775792432955886230125640171180203960715949902141616
|
[
[
3.23548906581793,
0,
-0.9204878860560043
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[
1.6360042064144034,
5.860275400897021,
-0.3960599107437114
],
[
0,
0,
6.14656871
]
] |
[
[
3.241511410927605,
0.03669704456041715,
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[
1.9291466593215245,
2.651833221659911,
0.6343262535552431
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[
2.9848877706006687,
3.2523590830914326,
4.34522559957485
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[
0.878365022650791,
1.1669390597544211,
3.0874277522213363
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[
3.9603330295878965,
4.725948773748592,
1.6273127844135251
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[
2.2163481104566918,
0.9499037602822,
1.643836582952221
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[
2.6517000276825637,
4.825954373464899,
3.1740747584463747
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[
1.3385955236610736,
2.1549697717948573,
4.705124822295952
],
[
3.520579471351722,
3.676502375506755,
0.08159769747211389
]
] |
[
true,
true,
true
] |
KLiO4Zn3
|
KLiO4Zn3
|
A4B3CD
|
[
"K",
"Li",
"O",
"Zn"
] |
[
0.1111111111111111,
0.1111111111111111,
0.4444444444444444,
0.3333333333333333
] |
[
19,
3,
30,
30,
30,
8,
8,
8,
8
] | 9
| 4
| 0
|
[
0,
0,
0
] |
[
"megnet-mp-2019-04-01_42632"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1000046407077463991539783
|
10000464070774639915397830630136505974020416896117147413193815796250766833529389009894978095572860851008817490501870711130180643912679506668434707405896549
| 2025-04-16T16:32:07
|
DS_5ar73nonq6l1_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.092382
| null | null | null | null | null |
CO_9672535875796947785271379
|
9672535875796947785271379193903757096702781847766893708378434242838149893244553404797882432258036397849248394182754182834254335215805799304403947847871130
|
10688159089467121416222570458702926872684350807507821420760876977372964911899697073932284346054267762058030661799006051891345664660522827929525626637475775
|
[
[
4.78553164,
0,
2.930293002572192e-16
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[
5.037416620808622e-16,
3.13248285,
1.9180925478182394e-16
],
[
0,
0,
5.1569601
]
] |
[
[
1.1963829100000003,
1.566241425,
1.6537597496685001
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[
3.5891487300000007,
1.566241425,
3.5032003503315003
],
[
3.5891487300000002,
0,
0.8401822534122003
],
[
1.19638291,
0,
4.3167778465878
]
] |
[
true,
true,
true
] |
Al2Mg2
|
AlMg
|
AB
|
[
"Al",
"Mg"
] |
[
0.5,
0.5
] |
[
12,
12,
13,
13
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"megnet-mp-2019-04-01_74477"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000095026915441031428541
|
10000950269154410314285419507608716408102972250607865894214605919087224672991611824949967301969986271305342150014661586892989923875503332295543587089675725
| 2025-04-16T15:23:03
|
DS_5ar73nonq6l1_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -100.429547
| null | null | null | null | null |
CO_1322558194121018481483965
|
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Cu4O24Ta8
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CuO6Ta2
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A6B2C
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PO_1000081623672918660607958
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| 2025-04-16T15:46:01
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DS_5ar73nonq6l1_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.122211
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CO_9454942939364292640123710
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SSe
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SSe
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AB
|
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[
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16
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| 2
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PO_1000094899703831650401670
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| 2025-04-16T17:18:49
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DS_5ar73nonq6l1_0
| 1
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VASP
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DFT-PBE
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CO_1028278669970040355156698
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B4Ba2Na2O12Sc2
|
B2BaNaO6Sc
|
A6B2CDE
|
[
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8,
8,
8,
8,
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8
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| 5
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1000073519295800634062530
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| 2025-04-16T16:10:07
|
DS_5ar73nonq6l1_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -28.196716
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CO_8880533400906799891257483
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true,
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true
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K4N6NiO12
|
K4N6NiO12
|
A12B6C4D
|
[
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8,
8,
8,
8,
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8,
8,
8,
8
] | 23
| 4
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[
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0
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1000250512175286742312182
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| 2025-04-16T18:28:20
|
DS_5ar73nonq6l1_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -3.681636
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CO_2319594008911103859765880
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true,
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true
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Cu4S3Tl
|
Cu4S3Tl
|
A4B3C
|
[
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[
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[
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29,
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16,
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16
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| 3
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[
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[
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data/MD/5202/MD_1086845055867124744315202.json
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|
PO_1000254368721020334395401
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| 2025-04-16T20:30:11
|
DS_5ar73nonq6l1_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -50.691337
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CO_3919415686562124609343998
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Ga2K6O22Te4
|
GaK3O11Te2
|
A11B3C2D
|
[
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[
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1000260219853792990308295
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DS_5ar73nonq6l1_0
| 1
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VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -34.097986
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CO_6401524023628043706867200
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true
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C6H12Mn2N6Na2O6S6
|
C3H6MnN3NaO3S3
|
A6B3C3D3E3FG
|
[
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[
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| 7
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[
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PO_1000298638906215564116803
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| 2025-04-16T16:23:41
|
DS_5ar73nonq6l1_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -0.183403
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CO_1440443261694495871700018
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true,
true,
true
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AlYb3
|
AlYb3
|
A3B
|
[
"Al",
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[
0.25,
0.75
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[
70,
70,
70,
13
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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
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PO_1000210931997369192885889
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| 2025-04-16T20:46:51
|
DS_5ar73nonq6l1_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -38.300875
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CO_8412508558338031235952798
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true
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Co6F10O2
|
Co3F5O
|
A5B3C
|
[
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[
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9
] | 18
| 3
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|
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1000266406469254189468101
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| 2025-04-16T18:02:06
|
DS_5ar73nonq6l1_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -20.40045
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CO_6773292688669714565928058
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true
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Ag8As4Cs4S12
|
Ag2AsCsS3
|
A3B2CD
|
[
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true
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Li2O28P9Ti3
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Li2O28P9Ti3
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A28B9C3D2
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[
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PO_1000209863791776034831270
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DS_5ar73nonq6l1_0
| 1
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VASP
|
DFT-PBE
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[] |
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CO_6246253075654298355930539
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I2STl2
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I2STl2
|
A2B2C
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[
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[
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53
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1000236169128694987370314
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| 2025-04-16T18:35:01
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DS_5ar73nonq6l1_0
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VASP
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DFT-PBE
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CO_5567560006932685282243075
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true,
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true
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F12K4Si2
|
F6K2Si
|
A6B2C
|
[
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[
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9
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1000250504417717957129806
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| 2025-04-16T20:25:58
|
DS_5ar73nonq6l1_0
| 1
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VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -2.161806
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CO_1308134146327659939603071
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true,
true,
true
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Cu2EuGe2
|
Cu2EuGe2
|
A2B2C
|
[
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"Eu",
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[
0.4,
0.2,
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[
63,
29,
29,
32,
32
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| 3
| 0
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[
0,
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0
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1000221204503700604657176
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| 2025-04-17T18:16:17
|
DS_5ar73nonq6l1_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -15.152799
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CO_9545740493988271507458170
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[
true,
true,
true
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Mo6PbS8
|
Mo6PbS8
|
A8B6C
|
[
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[
0.4,
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42,
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82,
16,
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16,
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16,
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16
] | 15
| 3
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1000159050803042004773183
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| 2025-04-16T17:33:31
|
DS_5ar73nonq6l1_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -26.212637
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CO_7729043613250344350395211
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[
true,
true,
true
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Mg2O8Sn4
|
MgO4Sn2
|
A4B2C
|
[
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[
0.14285714285714285,
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[
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50,
50,
50,
50,
8,
8,
8,
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8,
8,
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8
] | 14
| 3
| 0
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[
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1000120120198215583437662
|
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| 2025-04-16T18:55:55
|
DS_5ar73nonq6l1_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -1.57725
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CO_1991242563054294099175235
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Fe3Se4
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Fe3Se4
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A4B3
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PO_1000193984810314701795408
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DS_5ar73nonq6l1_0
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VASP
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Ba2O24Ti12
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BaO12Ti6
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A12B6C
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PO_1000143479891476160670748
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| 2025-04-16T21:37:17
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DS_5ar73nonq6l1_0
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VASP
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DFT-PBE
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[] |
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CO_1277672226327841446141070
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CoO8Re2
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CoO8Re2
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A8B2C
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| 2025-04-16T20:03:41
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DS_5ar73nonq6l1_0
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VASP
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DFT-PBE
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[] | null | null | null | -4.780912
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CO_8234154819886924083842969
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Ge12Sr4
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Ge3Sr
|
A3B
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[
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32,
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[
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PO_1000111306247048890542929
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| 2025-04-16T21:29:37
|
DS_5ar73nonq6l1_0
| 1
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VASP
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DFT-PBE
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[] |
[] | null | null | null | -42.444265
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CO_6631143662049952568384516
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FeLi4NbO12Te2
|
FeLi4NbO12Te2
|
A12B4C2DE
|
[
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8
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| 5
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[
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PO_1000120022168985110515885
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| 2025-04-16T21:28:46
|
DS_5ar73nonq6l1_0
| 1
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VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -5.187124
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CO_7945878135934383338175758
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Pt2Si2Tb
|
Pt2Si2Tb
|
A2B2C
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PO_1000114842250125032260546
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| 2025-04-16T21:27:46
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DS_5ar73nonq6l1_0
| 1
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VASP
|
DFT-PBE
| null |
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CO_1500867129976071117003613
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Fe2GdGe2
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Fe2GdGe2
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A2B2C
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PO_1000172981726065043970316
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| 2025-04-16T20:16:22
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DS_5ar73nonq6l1_0
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VASP
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DFT-PBE
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[] | null | null | null | -13.479221
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CO_8261842785698344210076853
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true
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FO2Ta
|
FO2Ta
|
A2BC
|
[
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[
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PO_1000182758338232666631739
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| 2025-04-16T15:44:32
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DS_5ar73nonq6l1_0
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VASP
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DFT-PBE
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CO_2447516825021355679587213
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Ca2Er4S8
|
CaEr2S4
|
A4B2C
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[
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[
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16,
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16
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[
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PO_1000127892275591358160250
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| 2025-04-16T16:09:58
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DS_5ar73nonq6l1_0
| 1
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VASP
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DFT-PBE
| null |
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CO_7512761066553939463944297
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F14Hf2Pr2
|
F7HfPr
|
A7BC
|
[
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[
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9
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1000145604945044487230842
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| 2025-04-16T17:32:57
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DS_5ar73nonq6l1_0
| 1
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VASP
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DFT-PBE
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CO_8762248895804115418643939
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true
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H24S8
|
H3S
|
A3B
|
[
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[
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16,
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16
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| 2
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1000387985967221379751924
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| 2025-04-16T15:44:05
|
DS_5ar73nonq6l1_0
| 1
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VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -35.067059
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CO_4842458296271410549832384
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[
true,
true,
true
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F8Fe2Li2
|
F4FeLi
|
A4BC
|
[
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[
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[
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9,
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| 3
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DS_5ar73nonq6l1_0
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VASP
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DFT-PBE
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CO_9730101313418971353671268
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Hg2Pd2
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HgPd
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AB
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DS_5ar73nonq6l1_0
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Cd2Cl12Mg4O24
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CdCl6Mg2O12
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A12B6C2D
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DS_5ar73nonq6l1_0
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VASP
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DFT-PBE
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CO_6810847251426394561645068
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Ga6Pu2
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Ga3Pu
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A3B
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PO_1000307036677828070753039
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DS_5ar73nonq6l1_0
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VASP
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DFT-PBE
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[] |
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CO_9452601399752878813616270
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Lu11Pr4S22
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Lu11Pr4S22
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A22B11C4
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1000360177982011182795132
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DS_5ar73nonq6l1_0
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VASP
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DFT-PBE
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CO_2076192695009722904001883
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Ba6La2O18Ru4
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Ba3LaO9Ru2
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A9B3C2D
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[
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1000395991874571031483082
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DS_5ar73nonq6l1_0
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VASP
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DFT-PBE
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[] |
[] | null | null | null | -59.214577
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CO_1250088161174143294494069
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Co5Li9Mn2O16
|
Co5Li9Mn2O16
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A16B9C5D2
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[
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PO_1000304317544135156348661
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| 2025-04-16T18:46:38
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DS_5ar73nonq6l1_0
| 1
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VASP
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DFT-PBE
| null |
[] |
[] | null | null | null | -230.676315
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CO_7934066571413331486374739
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PO_1000476168812640492600413
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DS_5ar73nonq6l1_0
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Er2Ga8Ni2
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ErGa4Ni
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A4BC
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DS_5ar73nonq6l1_0
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DFT-PBE
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As2Eu2O5
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As2Eu2O5
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A5B2C2
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PO_1000490669548443815286967
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DS_5ar73nonq6l1_0
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 92
| 4
| 0
|
[
0,
0,
0
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1000477953124992167990284
|
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| 2025-04-16T17:32:46
|
DS_5ar73nonq6l1_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -16.349154
| null | null | null | null | null |
CO_1526736096452689886105280
|
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[
true,
true,
true
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Cs2Dy2Se6Zn2
|
CsDySe3Zn
|
A3BCD
|
[
"Cs",
"Dy",
"Se",
"Zn"
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[
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
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[
55,
55,
66,
66,
30,
30,
34,
34,
34,
34,
34,
34
] | 12
| 4
| 0
|
[
0,
0,
0
] |
[
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data/MD/5202/MD_1086845055867124744315202.json
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|
PO_1000487682267989203344902
|
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| 2025-04-16T16:55:31
|
DS_5ar73nonq6l1_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -4.249259
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CO_8472475812447751278210063
|
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[
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0.9084198530125529,
1.3386389562179795
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] |
[
true,
true,
true
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Ni2Si2Tm
|
Ni2Si2Tm
|
A2B2C
|
[
"Ni",
"Si",
"Tm"
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[
0.4,
0.4,
0.2
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[
69,
14,
14,
28,
28
] | 5
| 3
| 0
|
[
0,
0,
0
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[
"megnet-mp-2019-04-01_23722"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1000493886889705552242133
|
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| 2025-04-16T16:07:32
|
DS_5ar73nonq6l1_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -3.519811
| null | null | null | null | null |
CO_4348146870805259502095877
|
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[
1.373837480491419,
0.7931854375654663,
1.1663097350000002
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] |
[
true,
true,
true
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Al6Pr2
|
Al3Pr
|
A3B
|
[
"Al",
"Pr"
] |
[
0.75,
0.25
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[
59,
59,
13,
13,
13,
13,
13,
13
] | 8
| 2
| 0
|
[
0,
0,
0
] |
[
"megnet-mp-2019-04-01_21558"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1000416411909108324033461
|
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| 2025-04-16T16:49:48
|
DS_5ar73nonq6l1_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -5.051174
| null | null | null | null | null |
CO_3831992449978598256893096
|
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[
0,
0,
0
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[
2.3721062050000006,
2.372106205,
2.3721062050000006
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] |
[
true,
true,
true
] |
AlHo3N
|
AlHo3N
|
A3BC
|
[
"Al",
"Ho",
"N"
] |
[
0.2,
0.6,
0.2
] |
[
67,
67,
67,
13,
7
] | 5
| 3
| 0
|
[
0,
0,
0
] |
[
"megnet-mp-2019-04-01_31362"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1000409028528724668093973
|
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| 2025-04-16T21:51:00
|
DS_5ar73nonq6l1_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 8.258839
| null | null | null | null | null |
CO_1736812122227356024108421
|
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13.651146397948397
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[
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6.999926944808751,
3.916684647985657
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] |
[
true,
true,
true
] |
C12Ni2O12
|
C6NiO6
|
A6B6C
|
[
"C",
"Ni",
"O"
] |
[
0.46153846153846156,
0.07692307692307693,
0.46153846153846156
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[
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6,
6,
6,
6,
6,
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6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 26
| 3
| 0
|
[
0,
0,
0
] |
[
"megnet-mp-2019-04-01_34519"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1000476290199055797349502
|
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| 2025-04-16T15:42:59
|
DS_5ar73nonq6l1_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -7.349214
| null | null | null | null | null |
CO_9674541157538275083947241
|
967454115753827508394724106901541858058576206998823917630965058749257919715882038595657919123599403645222472334658929641624106974876605886868754827188164
|
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|
[
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6.720372633867592,
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[
0,
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[
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[
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[
0,
0,
0
],
[
3.8800089425513815,
2.2401242112891975,
1.8926578350000005
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] |
[
true,
true,
true
] |
Ho3In3Pd3
|
HoInPd
|
ABC
|
[
"Ho",
"In",
"Pd"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
67,
67,
67,
49,
49,
49,
46,
46,
46
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"megnet-mp-2019-04-01_112571"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1000415932431286326707983
|
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| 2025-04-16T18:16:00
|
DS_5ar73nonq6l1_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -28.568864
| null | null | null | null | null |
CO_1019243724328855226339231
|
10192437243288552263392312625431152531720577992483771341413925104527170665176747885607166730213999644735773921792888070429276628387530566035740320964597200
|
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|
[
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[
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11.200842581997312,
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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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[
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[
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Cu2Te16Y8
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A8B4C
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DS_5ar73nonq6l1_0
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End of preview. Expand
in Data Studio
Cite this dataset
Chen, C., Ye, W., Zuo, Y., Zheng, C., and Ong, S. P. JARVIS MEGNet2. ColabFit, 2023. https://doi.org/10.60732/419ba77a
Cite this dataset
Chen, C., Ye, W., Zuo, Y., Zheng, C., and Ong, S. P. JARVIS MEGNet2. ColabFit, 2023. https://doi.org/10.60732/419ba77aThis 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_5ar73nonq6l1_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
JARVIS MEGNet2
Description
The JARVIS-MEGNet2 dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This subset contains 133K materials with formation energy from the Materials Project, as used in the training of the MEGNet ML model. JARVIS is a set of tools and datasets built to meet current materials design challenges.
Dataset authors
Chi Chen, Weike Ye, Yunxing Zuo, Chen Zheng, Shyue Ping Ong
Publication
https://doi.org/10.1021/acs.chemmater.9b01294
Original data link
https://ndownloader.figshare.com/files/28332741
License
unknown
Number of unique molecular configurations
133407
Number of atoms
3880004
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
formation energy
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:
- Downloads last month
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Size of downloaded dataset files:
121 MB
Size of the auto-converted Parquet files:
121 MB
Number of rows:
133,408