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] | false | null | null | null | null | null | 120.814667 | 10.794944 | null | CO_4606928903573463445381046 | 4606928903573463445381046426803653381837825989626263139078928996593008815392600551770775647667467508311814332584578054525661921846186613675463912306550513 | 1863336154885409408357710726983469762940868634021624051012618032678603746789132761689325221322763160159825634418015765872285774178669170189053972931018729 | [
[
8.94810908,
0,
0
],
[
0,
8.94810908,
0
],
[
0,
0,
9.1018445
]
] | [
[
3.46256414,
6.85046033,
4.46125561
],
[
7.89837016,
6.14221964,
8.94548947
],
[
1.83020095,
3.5230343,
4.58908546
],
[
6.09269338,
0.92490939,
8.88188113
],
[
5.57972648,
1.76601966,
4.71300844
],
[
0.56485762,
2.96308248,
... | [
true,
true,
true
] | H32Br12Hg2N8 | Br6H16HgN4 | A16B6C4D | [
"Br",
"H",
"Hg",
"N"
] | [
0.2222222222222222,
0.5925925925925926,
0.037037037037037035,
0.14814814814814814
] | [
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
80,
80,
7,
7,
7,
7,
7,
7,
7,
7
] | 54 | 4 | 3 | [
1,
1,
1
] | [
"Massive_Atomic_Diversity_MAD_mad-bench-mptrj-settings__index_97"
] | null | data/MD/4874/MD_1291452872830068189324874.json | null | 5335666064645762286800139879192966646803531363900290161650132875280272430187158359369522974300839389899549536866704985010697900536824152613344324569388762 | null | {"basis_set": "def2TZVPP", "dataset": "MAD", "input": {"charge-density-cutoff": "1320 Ry", "plane-wave-cutoff": "110 Ry"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "subset": "rattled", "hash": "12914528728300681893248745202383385116657380204998520993262980106442397531483233019945234002816909538205128110752335215475058091207409862660686533426539762", "id": "MD_1291452872830068189324874"} |
PO_1000207882624539909811693 | 10002078826245399098116930171732419458624940114253063695623466357840798059938825628571258743145060668482090959722333240652602665360406534865705666515784329 | 2025-08-05T13:36:39 | DS_x44bl0q0dyxr_0 | 1 | VASP | DFT-PBEsol | -83.675015 | [
[
0.05569489,
0.19949218,
4.84581569
],
[
-1.42581384,
-0.31599846,
-8.04269009
],
[
4.92240296,
3.62769381,
-3.20331344
],
[
4.15313339,
-59.95644251,
10.74493831
],
[
-14.71722116,
-8.66930471,
-2.64891418
],
[
1.06292161,
4.3... | [
[
-0.06770196311180626,
0.01796600487506003,
-0.044118345738128006
],
[
0.01796600487506003,
-0.3311928188510489,
0.11404942393227561
],
[
-0.044118345738128006,
0.11404942393227561,
-0.2563660188256318
]
] | false | null | null | null | null | null | 61.053069 | 15.405513 | null | CO_1385320488665533013843948 | 138532048866553301384394851036825981801246314210854156828227739984192431290961210032821992962240486071588686989921567611677330060712872236298264024414787 | 7949425510497926872983570765615273263962805441049619082466395408468431614483221932809981219281160521239669971072477567136181663087153597866973983158276388 | [
[
3.00669127,
1.73591401,
7.08897005
],
[
-3.00669127,
1.73591401,
7.08897005
],
[
0,
-3.47182803,
7.08897005
]
] | [
[
0.2083162,
0.02984011,
16.57847526
],
[
0.06213249,
0.27815741,
4.64361041
],
[
2.51717674,
1.43455864,
7.26720845
],
[
0.15798725,
0.3232937,
12.65966164
],
[
0.27472643,
0.06785899,
8.64825891
],
[
-0.10089752,
-1.98982894,
... | [
true,
true,
true
] | Ba3Nb2O8 | Ba3Nb2O8 | A8B3C2 | [
"Ba",
"Nb",
"O"
] | [
0.23076923076923078,
0.15384615384615385,
0.6153846153846154
] | [
56,
56,
56,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8
] | 13 | 3 | 3 | [
1,
1,
1
] | [
"Massive_Atomic_Diversity_MAD_mad-bench-mptrj-settings__index_98"
] | null | data/MD/4874/MD_1291452872830068189324874.json | null | 5419432496454716137039862278278884530947322436459782920463346124232363210642656152340472253688591320818380970279743996574804350314263869364363527947000702 | null | {"basis_set": "def2TZVPP", "dataset": "MAD", "input": {"charge-density-cutoff": "1320 Ry", "plane-wave-cutoff": "110 Ry"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "subset": "rattled", "hash": "12914528728300681893248745202383385116657380204998520993262980106442397531483233019945234002816909538205128110752335215475058091207409862660686533426539762", "id": "MD_1291452872830068189324874"} |
PO_1081825048626729132978104 | 10818250486267291329781044339479977340926134715606967118382822164094043228927932399951221606829138824722019055295899295504879610379016305324517239211782406 | 2025-08-05T13:36:39 | DS_x44bl0q0dyxr_0 | 1 | VASP | DFT-PBEsol | -5.589892 | [
[
11.09044056,
-10.34918798,
-22.71546297
],
[
-0.33252427,
1.45793025,
-1.91938757
],
[
-0.70762375,
0.30854874,
0.14775369
],
[
0.68274788,
-0.90284316,
0.8446586
],
[
-10.33223201,
9.68783669,
22.37180005
],
[
-0.40080841,
-0... | [
[
-0.05438403649685812,
0.03178686277707043,
0.05647547130279534
],
[
0.03178686277707043,
-0.04205603973696431,
-0.050356497075656245
],
[
0.05647547130279534,
-0.050356497075656245,
-0.16828631937930222
]
] | false | null | null | null | null | null | 27.314755 | 9.962044 | null | CO_1790719473395061154813853 | 1790719473395061154813853212122925852669158164519453771731169320485508536449092063399106954488822359328395458215870915675306409309980568852522927789628161 | 1297779303828418422800898519076205458997832573563272056516278949993916565304474780882580212662638754061021137532912465375569174423483113787357305316802566 | [
[
0,
9.51806671,
2.70986331
],
[
5.27972997,
0,
2.70986331
],
[
5.27972997,
9.51806671,
0
]
] | [
[
6.17306989,
9.08060361,
3.59743709
],
[
9.67828573,
15.31633798,
4.63773315
],
[
3.57131896,
11.02863463,
2.66152209
],
[
5.95821492,
13.80570582,
4.16878914
],
[
5.38875059,
9.79775729,
5.30583521
],
[
2.57204627,
4.5957177,
... | [
true,
true,
true
] | Cs4Se2 | Cs2Se | A2B | [
"Cs",
"Se"
] | [
0.6666666666666666,
0.3333333333333333
] | [
55,
55,
55,
55,
34,
34
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"Massive_Atomic_Diversity_MAD_mad-bench-mptrj-settings__index_99"
] | null | data/MD/4874/MD_1291452872830068189324874.json | null | 7531509987709739333354984431137651233608732082489873068249928598442801540853275957567038031009407336467265572434398945114293317140637791690922458841979815 | null | {"basis_set": "def2TZVPP", "dataset": "MAD", "input": {"charge-density-cutoff": "1320 Ry", "plane-wave-cutoff": "110 Ry"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "subset": "rattled", "hash": "12914528728300681893248745202383385116657380204998520993262980106442397531483233019945234002816909538205128110752335215475058091207409862660686533426539762", "id": "MD_1291452872830068189324874"} |
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