OMAT24 -- Open Materials 2024 -- ColabFit
Collection
Datasets from Meta's Open Materials 2024 in ColabFit format
•
22 items
•
Updated
Datasets:
property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1000025821187423356594322
|
1000025821187423356594322938688584914146410390501384516731761003086675063726798481544541183275524858137294346272855316193816697681205096515466797215538567
| 2025-04-16T20:58:52
|
DS_abagltajle7q_0
| 1
|
VASP
|
PBE+U
| -8.16831
|
[
[
-0.09013916,
0.09268777,
-0.04598348
],
[
-0.06665754,
0.06803822,
0.03944477
],
[
0.17233701,
-0.16864968,
0.11007459
],
[
-0.0155403,
0.00792368,
-0.10353589
]
] |
[
[
0.007512760093821487,
0.0009346819417775891,
-0.00024078068859060962
],
[
0.0009346819417775891,
0.007210239595327392,
0.0007142740382945924
],
[
-0.00024078068859060962,
0.0007142740382945924,
0.0063436322800198485
]
] | false
| null | null | null | null | null | 0.265064
| 0.152594
| null |
CO_5124917196075865185414035
|
512491719607586518541403594238415126023541032948388665147824393595332802791892772543795635116950801907936107876695920765095202937267255913422038074488803
|
271320084549849733669396348338394139962214133529279451032673319654488027854203161867113147540263451126339602928155499485482996419860273005918448249443115
|
[
[
4.19959701,
-0.00843692,
0.04790584
],
[
-0.00830587,
4.17994386,
-0.01273304
],
[
0.09075905,
4.41079166,
8.71094407
]
] |
[
[
0.22508205726792646,
8.497141406350789,
8.594825520260422
],
[
4.202418419399607,
4.22797364950406,
4.5827194853469475
],
[
1.8390786851259904,
2.4153193549521643,
2.2334316665900174
],
[
2.3345960534199994,
6.369356206475757,
6.764593334802835
]
] |
[
true,
true,
true
] |
BeBrK2
|
BeBrK2
|
A2BC
|
[
"Be",
"Br",
"K"
] |
[
0.25,
0.25,
0.5
] |
[
19,
19,
4,
35
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"OMat24__agm004356372_ABC2_27_spg99_0_rattled-relax_5un3fs_2__file_ix_94051"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000099151451203369759996
|
10000991514512033697599960362387496720615048506190159772690081145086137713621698703206428175707279491673096778747940512672089971432145545591311564628403523
| 2025-04-16T21:43:25
|
DS_abagltajle7q_0
| 1
|
VASP
|
PBE+U
| -60.019109
|
[
[
-0.01629133,
-0.07515542,
-0.03017177
],
[
-0.06704969,
0.23652029,
-0.13310648
],
[
0.30673354,
-0.19530406,
-0.01468573
],
[
0.89323484,
-0.02071448,
0.04429448
],
[
0.24116722,
-0.25040508,
-0.00046559
],
[
-0.14660924,
0.26500146,
0.07274416
],
[
-0.90257281,
0.06289765,
-0.0774609
],
[
-0.04013125,
0.04557454,
0.14515465
],
[
-0.31728684,
-0.05324807,
0.03545115
],
[
-0.0091173,
-0.03091204,
-0.03191873
],
[
0.02562262,
-0.07210667,
0.01857834
],
[
0.03230024,
0.08785189,
-0.02841359
]
] |
[
[
0.009986996690795802,
-0.003413577001435172,
-0.00019923701348270232
],
[
-0.003413577001435172,
0.005915347288782508,
0.0014889842099985286
],
[
-0.00019923701348270232,
0.0014889842099985286,
0.0028115418621891806
]
] | false
| null | null | null | null | null | 0.908072
| 0.324234
| null |
CO_7381964714878518711255731
|
7381964714878518711255731304591493824843223481333839830396079740713061184452292825597563641293062968898750844803362785051007448816220008942906322119851278
|
11678887993347421572532530904850467817481796765550695818094634237559951490266222606471552665243976987959199625134469600457545537853923045896823488883864429
|
[
[
4.75007049,
0.82764052,
-0.07939326
],
[
0.95489378,
4.61697213,
-0.08449476
],
[
-0.12031943,
-0.13279919,
9.08029128
]
] |
[
[
4.632554431219249,
0.9857872588367598,
4.51522232311943
],
[
0.0713471947284001,
-0.057198547429621785,
0.009087800321961602
],
[
2.7799362538514734,
2.534218161329193,
7.453021140818648
],
[
2.724588345327957,
2.3452951279923866,
1.4901539670258792
],
[
0.7400383513825199,
-0.8604030130858329,
1.6529765362351465
],
[
4.281138263164623,
4.1433315281337135,
-0.2269320104545644
],
[
3.664889468455111,
2.0119837290136213,
1.5019101514705087
],
[
3.5217285263783187,
1.7889874268867991,
7.466188400639118
],
[
1.4113930101075567,
1.416085100742956,
0.10809101407210922
],
[
1.8572373419970767,
3.4909415607092122,
7.506958458890191
],
[
3.374909241677316,
3.5650915095731106,
4.493222843308968
],
[
2.005965619204154,
2.086072781837633,
4.586408865152393
]
] |
[
true,
true,
true
] |
H2F8RbZr
|
F8H2RbZr
|
A8B2CD
|
[
"F",
"H",
"Rb",
"Zr"
] |
[
0.6666666666666666,
0.16666666666666666,
0.08333333333333333,
0.08333333333333333
] |
[
37,
40,
1,
1,
9,
9,
9,
9,
9,
9,
9,
9
] | 12
| 4
| 3
|
[
1,
1,
1
] |
[
"OMat24__agm004910056_ABC2D8_664_spg65_0_rattled-relax_78a8em_29__file_ix_13004"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000050226640334837769996
|
10000502266403348377699962349334035221821876032423663629115130468012654945331277779156089223026611106171258805911800081623196532355588184806047106489428508
| 2025-04-16T19:57:46
|
DS_abagltajle7q_0
| 1
|
VASP
|
PBE+U
| -86.990874
|
[
[
-0.06039825,
1.1893673,
-0.50728255
],
[
-0.52623624,
0.2362113,
-0.26502566
],
[
-0.56556689,
-0.78320023,
-0.13096459
],
[
0.13537863,
-0.48814866,
-0.40871895
],
[
0.09872872,
-0.10603728,
0.33054401
],
[
0.39435698,
0.33171126,
0.11843258
],
[
0.15959055,
0.10221117,
0.40446502
],
[
0.03357456,
0.16527131,
-0.05842279
],
[
0.02238059,
0.11135302,
0.06770547
],
[
0.30819135,
-0.75873919,
0.44926745
]
] |
[
[
-0.008412489369162066,
-0.012341396924221055,
-0.006572649040866594
],
[
-0.012341396924221055,
-0.007313273884966179,
-0.003403423688879733
],
[
-0.006572649040866594,
-0.003403423688879733,
0.007238823485146689
]
] | false
| null | null | null | null | null | 1.294441
| 0.613613
| null |
CO_3860683619514466175054327
|
3860683619514466175054327862500228726380376520415752891197960672602835177353337552499396544598112285592753940983417528931311633359321033666819632668105143
|
2925818938872011674569315040438888410869923091524581303597994183365027716653298761757064161759240360720811512456446343642008901314290506784430934932740228
|
[
[
6.37062431,
-0.07323989,
-0.0327142
],
[
-0.07644421,
6.34793642,
-0.02597249
],
[
-0.01126557,
-0.01509939,
2.93710616
]
] |
[
[
2.517788249730668,
5.02390978624748,
-0.11230888150907649
],
[
5.18011706051676,
3.7762172970239707,
-0.1555202371572556
],
[
3.931630410907086,
1.2942465345293728,
-0.1611706494048562
],
[
1.270610914809595,
2.55533755557073,
-0.1126171842128752
],
[
0.6645828191354213,
4.444348573065774,
1.272455289143058
],
[
4.364428396378867,
5.5790595492069475,
1.272891567164372
],
[
5.705463177032336,
1.8614163799886432,
1.242281203030889
],
[
1.9951544408163917,
0.6950454690900822,
1.3385483073397064
],
[
0.0537722457730434,
0.012344693005035899,
-0.1602614114724945
],
[
3.176030514999329,
3.209011396927073,
1.2592324786495754
]
] |
[
true,
true,
true
] |
Co2Mn4V4
|
CoMn2V2
|
A2B2C
|
[
"Co",
"Mn",
"V"
] |
[
0.2,
0.4,
0.4
] |
[
25,
25,
25,
25,
23,
23,
23,
23,
27,
27
] | 10
| 3
| 3
|
[
1,
1,
1
] |
[
"OMat24__agm003025723_AB2C2_3_spg127_0_rattled-relax_askqpj_72__file_ix_12244"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000050176790550770048606
|
1000050176790550770048606247104339757926120193985307161239314922186492545726480317267966422768831768240112163769835585264570541787016484668807732705843441
| 2025-04-16T17:44:41
|
DS_abagltajle7q_0
| 1
|
VASP
|
PBE+U
| -18.824783
|
[
[
-0.18371496,
0.12625311,
-0.03530512
],
[
0.21180292,
0.03764875,
-0.10417194
],
[
0.03950757,
-0.03284574,
-0.08278611
],
[
-0.06759553,
-0.13105612,
0.22226318
]
] |
[
[
0.012364536071003442,
-0.002793990379640422,
-0.0006136026623014371
],
[
-0.002793990379640422,
0.002282144835052133,
-0.00038735248470303984
],
[
-0.0006136026623014371,
-0.00038735248470303984,
-0.0010142446712202082
]
] | false
| null | null | null | null | null | 0.266732
| 0.207219
| null |
CO_1131917265040837155199723
|
11319172650408371551997239273504324005360231996074659662750049588400119808505016865604595039453882413555490476526677136683687162462564544566555325752939896
|
1856818141078450666921834183573535193845277050974533179529494974702252327264960308334271858570109892116501135473051819291080043842242410312242077292772904
|
[
[
-0.02728282,
2.71472082,
2.87877027
],
[
4.66391692,
0.00373086,
2.67184962
],
[
4.64904233,
2.73955426,
0.10303371
]
] |
[
[
4.71419344412325,
2.5910055233223357,
2.8433807631236867
],
[
2.416177624561013,
1.2271112513061853,
1.4844543383528839
],
[
6.977935024816208,
3.96684240399461,
4.310885040979766
],
[
0.08830144797863662,
2.6010922311839,
2.8556142281766825
]
] |
[
true,
true,
true
] |
HfMg2P
|
HfMg2P
|
A2BC
|
[
"Hf",
"Mg",
"P"
] |
[
0.25,
0.5,
0.25
] |
[
72,
12,
12,
15
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"OMat24__agm002696058_ABC2_3_spg225_0_rattled-relax_cbj82u_35__file_ix_54453"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000225799971655749414262
|
10002257999716557494142624398370935985439529861884205585267848274885793913541311967981932122487743392985635714038684950401850990393556550395143050335940786
| 2025-04-16T15:45:03
|
DS_abagltajle7q_0
| 1
|
VASP
|
PBE+U
| -32.21974
|
[
[
-0.02297199,
-0.07307855,
-0.01167512
],
[
0.07306854,
-0.03118155,
0.03625688
],
[
-0.06498986,
0.03534044,
-0.07509743
],
[
0.01489331,
0.06891967,
0.05051567
]
] |
[
[
0.012226560040689368,
0.0012947037287089093,
-0.0018468526918851919
],
[
0.0012947037287089093,
0.011674996943008695,
0.00034675400813338346
],
[
-0.0018468526918851919,
0.00034675400813338346,
0.007044336987244596
]
] | false
| null | null | null | null | null | 0.105415
| 0.089242
| null |
CO_1372097789109194795266578
|
137209778910919479526657800512136611375590328422719116090370816154556937763963871505068272338460114245925597837533537882187738801062608718687644145473457
|
5348293068337373456814708356666890809058054585251681428120586818853710497050103413091721697153471937759186725499431798555902182271999135413342683607927978
|
[
[
5.27469011,
-0.5034874,
0.12110557
],
[
4.01169948,
2.00054972,
-0.20044028
],
[
0.52992903,
-0.52410579,
5.79853323
]
] |
[
[
4.957041595540967,
0.38348040289042773,
3.132563175305219
],
[
2.3871706331235707,
0.3393196199938714,
1.6048626135617454
],
[
-0.06588663127061421,
0.0980737302312456,
0.0271692759644454
],
[
7.411993838459726,
0.6184796147173993,
4.654612833154053
]
] |
[
true,
true,
true
] |
AgMo2Zr
|
AgMo2Zr
|
A2BC
|
[
"Ag",
"Mo",
"Zr"
] |
[
0.25,
0.5,
0.25
] |
[
40,
47,
42,
42
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"OMat24__agm004249658_ABC2_6843_spg6_0_rattled-relax_89ftu3_18__file_ix_99010"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000298560330579500012195
|
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| 2025-04-16T21:52:07
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DS_abagltajle7q_0
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VASP
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PBE+U
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O16P4Tb4
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O4PTb
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A4BC
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000267546432358288928595
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| 2025-04-16T16:31:56
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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FHf2LiY
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FHf2LiY
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A2BCD
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000265704887312114118015
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| 2025-04-17T18:37:27
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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Cl2SnW2
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Cl2SnW2
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A2B2C
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000277431776684806428279
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| 2025-04-16T20:04:51
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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Al2Ir2O12Pm4
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AlIrO6Pm2
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A6B2CD
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
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PO_1000281055083959044266654
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| 2025-04-16T18:43:26
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DS_abagltajle7q_0
| 1
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VASP
|
PBE+U
| -82.636671
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Al2Au12Cu2Pu2
|
AlAu6CuPu
|
A6BCD
|
[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000258947423871104098751
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| 2025-04-16T18:47:35
|
DS_abagltajle7q_0
| 1
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VASP
|
PBE+U
| -36.486404
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true,
true,
true
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Hf2NSc
|
Hf2NSc
|
A2BC
|
[
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[
0.5,
0.25,
0.25
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[
72,
72,
21,
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| 3
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1,
1,
1
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000144948403348853537874
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| 2025-04-16T17:52:48
|
DS_abagltajle7q_0
| 1
|
VASP
|
PBE+U
| -16.396838
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CO_8322253501431598594694933
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true,
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true
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Cl2Na2Sr2
|
ClNaSr
|
ABC
|
[
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1,
1,
1
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000152869821597921924147
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| 2025-04-16T20:35:09
|
DS_abagltajle7q_0
| 1
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VASP
|
PBE+U
| -12.850157
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CO_5352040875001411609562656
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[
true,
true,
true
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MgSTl3
|
MgSTl3
|
A3BC
|
[
"Mg",
"S",
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] |
[
0.2,
0.2,
0.6
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[
12,
81,
81,
81,
16
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| 3
| 3
|
[
1,
1,
1
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000144223976994585291485
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| 2025-04-16T21:28:46
|
DS_abagltajle7q_0
| 1
|
VASP
|
PBE+U
| -61.589772
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CO_7244353760743594648254661
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true,
true,
true
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AuNd5Rh4
|
AuNd5Rh4
|
A5B4C
|
[
"Au",
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[
0.1,
0.5,
0.4
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60,
60,
60,
45,
45,
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45,
79
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| 3
|
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1
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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DS_abagltajle7q_0
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ErIr4Pa3
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ErIr4Pa3
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A4B3C
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000193054126343139469627
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DS_abagltajle7q_0
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VASP
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PBE+U
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Er8S3SiTe4
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Er8S3SiTe4
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A8B4C3D
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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DS_abagltajle7q_0
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VASP
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PBE+U
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ClIrMg2
|
ClIrMg2
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A2BC
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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Pd2ReZnZr
|
Pd2ReZnZr
|
A2BCD
|
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[
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1
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000179164480845435759281
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| 2025-04-16T16:33:20
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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C2I6Nd6
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CI3Nd3
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A3B3C
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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DS_abagltajle7q_0
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VASP
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PBE+U
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BaKSc2Zn
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BaKSc2Zn
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A2BCD
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000132143790419355414621
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| 2025-04-16T20:04:36
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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AgAu2Pb
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AgAu2Pb
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A2BC
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[
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0.25
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[
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82,
79,
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000301007649322914107357
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| 2025-04-16T21:44:51
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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true
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AuBi2CaCd
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AuBi2CaCd
|
A2BCD
|
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48,
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79
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1
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000375963849087480139954
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| 2025-04-16T21:21:56
|
DS_abagltajle7q_0
| 1
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VASP
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PBE+U
| -31.472994
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CO_8812960498646159901541521
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true,
true
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H2Se4Sr2
|
HSe2Sr
|
A2BC
|
[
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[
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0.5,
0.25
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[
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38,
1,
1,
34,
34,
34,
34
] | 8
| 3
| 3
|
[
1,
1,
1
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000371528691530225535874
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| 2025-04-16T20:58:52
|
DS_abagltajle7q_0
| 1
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VASP
|
PBE+U
| -15.614597
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[
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CO_2264737196317250013615839
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[
true,
true,
true
] |
ClTiTl3
|
ClTiTl3
|
A3BC
|
[
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"Ti",
"Tl"
] |
[
0.2,
0.2,
0.6
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[
22,
81,
81,
81,
17
] | 5
| 3
| 3
|
[
1,
1,
1
] |
[
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] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000398504556502433576912
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| 2025-04-16T17:43:54
|
DS_abagltajle7q_0
| 1
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VASP
|
PBE+U
| -51.318284
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[
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CO_1860067456595941345358651
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C5Ru
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C5Ru
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A5B
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1
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000397484766901872539378
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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[
true,
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true
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Ga4Li2Pm6
|
Ga2LiPm3
|
A3B2C
|
[
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[
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61,
31,
31,
31,
31
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| 3
|
[
1,
1,
1
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[
"OMat24__agm005675985_AB2C3_391_spg164_0_rattled-relax_n863hc_20__file_ix_73269"
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000443173418720905260398
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| 2025-04-16T16:10:10
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DS_abagltajle7q_0
| 1
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VASP
|
PBE+U
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CO_8727808485234731822417410
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[
true,
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true
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BaClIn2
|
BaClIn2
|
A2BC
|
[
"Ba",
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[
0.25,
0.25,
0.5
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[
56,
49,
49,
17
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| 3
|
[
1,
1,
1
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000420239954754875337223
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| 2025-04-16T17:18:29
|
DS_abagltajle7q_0
| 1
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VASP
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PBE+U
| -37.359336
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CO_1220416164227281183661999
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[
true,
true,
true
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Ir3Tc
|
Ir3Tc
|
A3B
|
[
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[
0.75,
0.25
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[
43,
77,
77,
77
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| 2
| 3
|
[
1,
1,
1
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[
"OMat24__agm003164737_AB3_7_spg221_0_rattled-relax_h9x3zb_18__file_ix_18721"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000487075918422923354790
|
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| 2025-04-16T16:55:27
|
DS_abagltajle7q_0
| 1
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VASP
|
PBE+U
| -35.220538
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[
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CO_7108383103926457051213060
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true
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I4Ir4
|
IIr
|
AB
|
[
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[
0.5,
0.5
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[
77,
77,
77,
77,
53,
53,
53,
53
] | 8
| 2
| 3
|
[
1,
1,
1
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[
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] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000419095368979773612775
|
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| 2025-04-16T21:31:28
|
DS_abagltajle7q_0
| 1
|
VASP
|
PBE+U
| -33.467544
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[
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CO_1120214960790354539249873
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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DS_abagltajle7q_0
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DS_abagltajle7q_0
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data/MD/2103/MD_8335841394835150762012103.json
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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Pu4Sc4Tm8
|
PuScTm2
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A2BC
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data/MD/2103/MD_8335841394835150762012103.json
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PO_1000476796897463682534336
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| 2025-04-16T16:05:52
|
DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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A2B2C
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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DS_abagltajle7q_0
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DyRuTlY
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ABCD
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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DS_abagltajle7q_0
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CdLi2Re
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CdLi2Re
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A2BC
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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DS_abagltajle7q_0
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VASP
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PBE+U
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CrKMo2
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CrKMo2
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A2BC
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000521704398903810830641
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| 2025-04-16T21:56:50
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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Hf3Li4PdS8
|
Hf3Li4PdS8
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A8B4C3D
|
[
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000594586031760667280438
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| 2025-04-16T21:38:17
|
DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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Cl2LiSe
|
Cl2LiSe
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A2BC
|
[
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[
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0.25,
0.25
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[
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34,
17,
17
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| 3
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000533857151609347332095
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| 2025-04-16T16:49:41
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
| -24.083096
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CO_3438654121811147935259932
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true,
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true
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P2PbPdS
|
P2PbPdS
|
A2BCD
|
[
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[
0.4,
0.2,
0.2,
0.2
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15,
15,
46,
82,
16
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| 4
| 3
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[
1,
1,
1
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000564161777946510699671
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| 2025-04-16T21:21:56
|
DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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CO_1138133946378048289134082
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true
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CaLaMo2Si
|
CaLaMo2Si
|
A2BCD
|
[
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[
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0.2,
0.4,
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[
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57,
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42,
42
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| 4
| 3
|
[
1,
1,
1
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000598347496298838751552
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| 2025-04-16T18:54:58
|
DS_abagltajle7q_0
| 1
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VASP
|
PBE+U
| -29.07415
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CO_1237609531535519168493810
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true,
true,
true
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Cu2Ru2Tl4
|
CuRuTl2
|
A2BC
|
[
"Cu",
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[
0.25,
0.25,
0.5
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[
81,
81,
81,
81,
29,
29,
44,
44
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| 3
| 3
|
[
1,
1,
1
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000691450476658450650860
|
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| 2025-04-16T17:32:52
|
DS_abagltajle7q_0
| 1
|
VASP
|
PBE+U
| -107.106162
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[
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CO_2242402134645948190276066
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[
true,
true,
true
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As6Sc6Tb6
|
AsScTb
|
ABC
|
[
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[
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21,
21,
21,
33,
33,
33,
33,
33,
33
] | 18
| 3
| 3
|
[
1,
1,
1
] |
[
"OMat24__agm001047460_ABC_8818_spg148_0_rattled-relax_glnkcx_20__file_ix_4926"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000684032265703953046586
|
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| 2025-04-16T16:06:34
|
DS_abagltajle7q_0
| 1
|
VASP
|
PBE+U
| -26.409191
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[
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| null | null | null | null | null | 1.981632
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As2BaPW
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As2BaPW
|
A2BCD
|
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000678880511580917544123
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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AsBBr2In
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AsBBr2In
|
A2BCD
|
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[
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49,
5,
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35,
35
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| 3
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1,
1,
1
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[
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000605478909751838705932
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| 2025-04-16T20:32:45
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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true
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Al2LiTl
|
Al2LiTl
|
A2BC
|
[
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[
0.5,
0.25,
0.25
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[
3,
13,
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81
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1
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000627228438405413555301
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| 2025-04-16T21:56:50
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
| -20.975738
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SbY2Zn
|
SbY2Zn
|
A2BC
|
[
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[
0.25,
0.5,
0.25
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[
39,
39,
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51
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1,
1
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000706835083295060403405
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| 2025-04-16T17:32:22
|
DS_abagltajle7q_0
| 1
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VASP
|
PBE+U
| -31.224395
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CO_4304335970903062224591872
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true,
true,
true
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Ag5LiSe4
|
Ag5LiSe4
|
A5B4C
|
[
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[
0.5,
0.1,
0.4
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[
3,
47,
47,
47,
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47,
34,
34,
34,
34
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| 3
| 3
|
[
1,
1,
1
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000770069486638366937304
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| 2025-04-16T21:13:01
|
DS_abagltajle7q_0
| 1
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VASP
|
PBE+U
| -14.929325
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CO_2051381343513232162133089
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BaMgZn10
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BaMgZn10
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A10BC
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| 3
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1
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000739639184042874637293
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| 2025-04-16T21:27:46
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DS_abagltajle7q_0
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VASP
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PBE+U
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true
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Cu4Pt4Re4
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CuPtRe
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ABC
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75,
75,
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75,
78,
78,
78,
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| 3
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[
1,
1,
1
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[
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000715235365875241689154
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| 2025-04-16T18:55:10
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DS_abagltajle7q_0
| 1
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VASP
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PBE+U
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true
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HoLaO2
|
HoLaO2
|
A2BC
|
[
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[
0.25,
0.25,
0.5
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[
57,
67,
8,
8
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| 3
|
[
1,
1,
1
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[
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data/MD/2103/MD_8335841394835150762012103.json
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{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000738297796689948873231
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| 2025-04-16T21:56:50
|
DS_abagltajle7q_0
| 1
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VASP
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PBE+U
| -23.625854
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true,
true,
true
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GaLiN2Te
|
GaLiN2Te
|
A2BCD
|
[
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[
0.2,
0.2,
0.4,
0.2
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[
3,
31,
52,
7,
7
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| 4
| 3
|
[
1,
1,
1
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[
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data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000726348497794512104003
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| 2025-04-17T17:45:49
|
DS_abagltajle7q_0
| 1
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VASP
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PBE+U
| -13.056063
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[
true,
true,
true
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H2BaBrMg
|
BaBrH2Mg
|
A2BCD
|
[
"Ba",
"Br",
"H",
"Mg"
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[
0.2,
0.2,
0.4,
0.2
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[
56,
12,
1,
1,
35
] | 5
| 4
| 3
|
[
1,
1,
1
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[
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] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
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PO_1000891991955020821374360
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| 2025-04-16T17:29:43
|
DS_abagltajle7q_0
| 1
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VASP
|
PBE+U
| -25.005795
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[
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CO_8908579542945339499070414
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[
true,
true,
true
] |
AsCl2HfS
|
AsCl2HfS
|
A2BCD
|
[
"As",
"Cl",
"Hf",
"S"
] |
[
0.2,
0.4,
0.2,
0.2
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[
72,
33,
16,
17,
17
] | 5
| 4
| 3
|
[
1,
1,
1
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[
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] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000896329971661905211924
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| 2025-04-16T18:03:25
|
DS_abagltajle7q_0
| 1
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VASP
|
PBE+U
| -8.832134
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[
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0.04651922,
-0.0120746,
-0.05134538
]
] |
[
[
0.0012516320385443488,
-0.0005855731526849653,
0.0012532551648378166
],
[
-0.0005855731526849653,
-0.0013895504222801354,
0.0003048997149615629
],
[
0.0012532551648378166,
0.0003048997149615629,
-0.0025689565785480227
]
] | false
| null | null | null | null | null | 0.07309
| 0.067338
| null |
CO_9174095372243447934493628
|
9174095372243447934493628446452733825383710662726429523287588183388765352041194196766178478433244643986845990647214198144918761625495978991859380941297806
|
5301496613652509530890046046725901963165295993838756825528142052652616724637197650889098037531397775863277226334826028267752844102824988479602209705697425
|
[
[
6.38817095,
0.06683897,
0.02358675
],
[
5.98921681,
3.1684385,
-0.01175753
],
[
0.74442751,
0.14719463,
2.96006884
]
] |
[
[
9.08087496046423,
2.396149044266071,
0.9769579815459689
],
[
0.8858492240841738,
0.2559907452836836,
2.74973398325202
],
[
3.9888410121713407,
0.9348943914096244,
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]
] |
[
true,
true,
true
] |
AuClLi
|
AuClLi
|
ABC
|
[
"Au",
"Cl",
"Li"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
3,
79,
17
] | 3
| 3
| 3
|
[
1,
1,
1
] |
[
"OMat24__agm003919749_ABC_4_spg107_0_rattled-relax_0652st_16__file_ix_86135"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
End of preview. Expand
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Cite this dataset
Barroso-Luque, L., Shuaibi, M., Fu, X., Wood, B. M., Dzamba, M., Gao, M., Rizvi, A., Zitnick, C. L., and Ulissi, Z. W. OMat24 validation rattled relax. ColabFit, 2025. https://doi.org/10.60732/7a878cdf
Cite this dataset
Barroso-Luque, L., Shuaibi, M., Fu, X., Wood, B. M., Dzamba, M., Gao, M., Rizvi, A., Zitnick, C. L., and Ulissi, Z. W. OMat24 validation rattled relax. ColabFit, 2025. https://doi.org/10.60732/7a878cdfThis 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_abagltajle7q_0
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https://materials.colabfit.org
Dataset Name
OMat24 validation rattled relax
Description
The rattled-relax validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) calculations. The dataset is available in subdatasets and subsampled sub-datasets based on the structure generation strategy used. There are two main splits in OMat24: train and validation, each divided into the aforementioned subsampling and sub-datasets.
Dataset authors
Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Brandon M. Wood, Misko Dzamba, Meng Gao, Ammar Rizvi, C. Lawrence Zitnick, Zachary W. Ulissi
Publication
https://doi.org/10.48550/arXiv.2410.12771
Original data link
https://fair-chem.github.io/inorganic_materials/datasets/omat24.html
License
CC-BY-4.0
Number of unique molecular configurations
91043
Number of atoms
764266
Elements included
Ac, Ag, Al, 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, Hf, Hg, Ho, I, In, Ir, K, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, 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, 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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Size of downloaded dataset files:
71.6 MB
Size of the auto-converted Parquet files:
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Number of rows:
91,044