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_1000002903022195263774376 | 10000029030221952637743761843305272598125642569834220597677365832840491705750909246841900947238775822806520150547711313350110718016937010222059831573442567 | 2025-04-16T20:27:55 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -29.649715 | [
[
-0.38835873,
0.31950029,
0.31059021
],
[
-0.9347067,
0.00824313,
0.20063636
],
[
-0.17957315,
0.05655089,
0.05142212
],
[
0.13823783,
-0.77256474,
-0.8846181
],
[
1.21292619,
0.24080902,
0.79841821
],
[
0.03961298,
-0.6108078,... | [
[
0.0002680330835095906,
0.0010168573326120025,
-0.0003813971456498237
],
[
0.0010168573326120025,
0.008060625141035638,
-0.00026446408560650995
],
[
-0.0003813971456498237,
-0.00026446408560650995,
0.0007052331779974504
]
] | false | null | null | null | null | null | 1.471955 | 0.770289 | null | CO_3693607307996247474113206 | 3693607307996247474113206598981869198700677799583891914933000516759408174619384023677420204157361078141184156705072579878764225750527734648195685307403490 | 9666106104048225370230421608357488172308997161106883268230752427472851170945947440538499975624443412663405987200308978747107483208059728875962097678850912 | [
[
10.709111679127874,
0,
0
],
[
0,
5.171479670898335,
0
],
[
0,
-4.939230666046885,
8.582195406792719
]
] | [
[
4.138700149347897,
1.5903850876005907,
1.6006312724503693
],
[
3.855558430767495,
0.4607540958785541,
5.794676703217311
],
[
8.882959971787987,
2.057540719716337,
1.5656537597370013
],
[
9.174151265157873,
0.04642493601711628,
6.429363969037152
],
[
... | [
true,
true,
true
] | Bi4Ga4Na4 | BiGaNa | ABC | [
"Bi",
"Ga",
"Na"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
11,
11,
11,
11,
31,
31,
31,
31,
83,
83,
83,
83
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm001267608_ABC_12_spg156_2_0_rattled-500-subsampled_7zzdzd__file_ix_33936"
] | 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 AL... |
PO_1000048526705670391713467 | 10000485267056703917134672324138731820263077738027502375752213011983916391377564640652908508921927476681590953351571097064017060806382395316028225423738873 | 2025-04-16T16:26:45 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -35.471084 | [
[
-0.27856031,
-1.17459268,
-0.21734506
],
[
-0.24795915,
-0.12445149,
-0.15311347
],
[
-0.04912565,
-0.03524491,
-0.15650142
],
[
0.26308671,
0.27279747,
-0.01167268
],
[
0.10163561,
0.23663556,
0.47569269
],
[
0.13078528,
-0.0... | [
[
0.003941640458370119,
0.0011609343663192718,
-0.0048126706849272735
],
[
0.0011609343663192718,
0.011982656057241602,
0.0005833938392717808
],
[
-0.0048126706849272735,
0.0005833938392717808,
0.005776725892666328
]
] | false | null | null | null | null | null | 1.656811 | 0.745702 | null | CO_1313107970987643149771414 | 13131079709876431497714144950472958303019070735429885866871215252213408812560077606868267854058621267850307147900878665833841798549904895870156830970739326 | 12925190035872060928486574579051352851697599574654909086664863071225554688252426227498336052387726870045990203027543320279092284847761335398660702885998556 | [
[
5.25064560882731,
0,
0
],
[
4.530495706922836,
9.364881912176491,
0
],
[
2.3316036399498072,
1.36812475628941,
8.376030005846491
]
] | [
[
7.836261495932582,
4.299796773044459,
7.031924975096777
],
[
2.1111265763221736,
2.1218256454396274,
1.9963860475829966
],
[
9.695364643553523,
9.15545322115949,
6.792900117153479
],
[
5.158667950279558,
6.021389559827584,
1.0886473221198707
],
[
... | [
true,
true,
true
] | Ag4Li4Sn4Tl2 | Ag2Li2Sn2Tl | A2B2C2D | [
"Ag",
"Li",
"Sn",
"Tl"
] | [
0.2857142857142857,
0.2857142857142857,
0.2857142857142857,
0.14285714285714285
] | [
3,
3,
3,
3,
81,
81,
47,
47,
47,
47,
50,
50,
50,
50
] | 14 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm004549316_AB2C2D2_139_spg166_0_0_rattled-500-subsampled_16jivu__file_ix_914"
] | 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 AL... |
PO_1000099188365394763467421 | 10000991883653947634674211009788911728232116413252817129307226574823151005091972889875235050138423783698066490286671203031656588450709779502908501259642347 | 2025-04-16T18:12:11 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -100.477311 | [
[
2.37989881,
1.38498623,
2.8989546
],
[
4.49289516,
-9.54869804,
-17.52299914
],
[
-3.82488915,
-2.46552337,
2.24265351
],
[
-3.78614548,
-1.45094714,
2.99977595
],
[
-1.07399519,
-2.98975308,
-1.83376075
],
[
2.50251375,
4.452... | [
[
-0.17645067772792708,
-0.01878469770703073,
0.0626891159383219
],
[
-0.01878469770703073,
-0.07197509236679533,
-0.002942017084013114
],
[
0.0626891159383219,
-0.002942017084013114,
-0.14368004915404145
]
] | false | null | null | null | null | null | 20.455299 | 6.376099 | null | CO_2889401219575738046769252 | 288940121957573804676925256897536605310400656244322742807975383126700773774293896964689506798000071368608923926207895494066150222550298416078468963333675 | 6966599093843025571900899592639936863299350268842278755765462586995256169780086393023418417409067378139715155532163330737917746406272826302227683200629063 | [
[
0,
7.259353608297783,
6.21945107168986
],
[
7.3253321027206795,
0,
5.979156289070797
],
[
3.5679690340745185,
3.4291352021899426,
0
]
] | [
[
2.8966382666703345,
3.7013175580568407,
2.7929329850528055
],
[
6.93363615846157,
3.7354303614010544,
6.989665006508406
],
[
2.683669053998085,
7.187677155016935,
5.2737728069084415
],
[
7.52570885847766,
7.3092059651749075,
9.567334691530059
],
[
... | [
true,
true,
true
] | Cl4Ir8Ta4 | ClIr2Ta | A2BC | [
"Cl",
"Ir",
"Ta"
] | [
0.25,
0.5,
0.25
] | [
73,
73,
73,
73,
77,
77,
77,
77,
77,
77,
77,
77,
17,
17,
17,
17
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm002661725_ABC2_3_spg225_4_0_rattled-500-subsampled_uul5vj__file_ix_8643"
] | 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 AL... |
PO_1000013086673393393633135 | 10000130866733933936331354814992800565228184485207652104035884074971543593113457801756512445624893268693291098881289678346789793832691181703827253538046884 | 2025-04-16T16:49:30 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -111.305245 | [
[
-8.35940253,
-10.55964734,
9.82673446
],
[
0.65180606,
-3.13900841,
3.62149884
],
[
-0.59767305,
-2.73767566,
-0.41721328
],
[
-1.66977844,
0.33903307,
-0.49316548
],
[
0.98750221,
0.11009318,
-1.13384643
],
[
-1.13071147,
0.0... | [
[
-0.0824331206156619,
-0.006491682131029134,
0.029664159180695496
],
[
-0.006491682131029134,
-0.08203538269355828,
0.045080381992427095
],
[
0.029664159180695496,
0.045080381992427095,
-0.1020522924484806
]
] | false | null | null | null | null | null | 16.744148 | 5.894145 | null | CO_7775023018059655076696452 | 7775023018059655076696452060860014774246506739502345197224086360130167297417661922895831692209133422709188897011586652099547180562104656960754946976560427 | 8746721216223482752979087733749901899149405060475783976258906709685996206663489872987539780958353866187879726752439926554877429790094350319998833092346429 | [
[
8.539361662842259,
0,
0
],
[
0,
7.120407492618651,
0.1162178190298907
],
[
0,
-2.5520493174597547,
6.882633955320375
]
] | [
[
2.531238725538981,
-1.0888386604881943,
3.147224555629798
],
[
8.08172903165245,
1.8506776270977594,
3.3050234034645385
],
[
6.8560552013131035,
-1.1674835179945604,
3.3024816877578784
],
[
4.763195390047386,
2.050272434406036,
3.9877692962332145
],
... | [
true,
true,
true
] | Np2Pm4Pu2S8 | NpPm2PuS4 | A4B2CD | [
"Np",
"Pm",
"Pu",
"S"
] | [
0.125,
0.25,
0.125,
0.5
] | [
61,
61,
61,
61,
94,
94,
93,
93,
16,
16,
16,
16,
16,
16,
16,
16
] | 16 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm004831522_ABC2D4_343_spg10_3_0_rattled-500-subsampled_qjmirz__file_ix_36032"
] | 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 AL... |
PO_1000000650647026051532804 | 10000006506470260515328049275530884079065894272099467459364986065024828838285922092508492231354896715586855667256345867745411424605567127007663530399485054 | 2025-04-16T21:37:22 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -61.741249 | [
[
-0.00896227,
-0.10105009,
-0.81493177
],
[
-0.99357588,
-1.35675371,
0.2985209
],
[
0.09370695,
0.39216109,
0.45877967
],
[
-1.51516599,
-0.13094436,
-2.14570195
],
[
0.95596082,
0.21758512,
-1.11067256
],
[
2.67597301,
-1.297... | [
[
-0.03519037077313468,
0.025272777107920707,
0.0038790608971043103
],
[
0.025272777107920707,
-0.025308378604197396,
-0.016174675044290848
],
[
0.0038790608971043103,
-0.016174675044290848,
-0.001891067720415959
]
] | false | null | null | null | null | null | 3.541134 | 2.127842 | null | CO_6165929147506100898589017 | 616592914750610089858901712954507067749622032326221035029399184967022440325450972808923924270602664241780636966257311860104113751512276652388715126214647 | 12420570933886517105173972955032568020842834292760232563296617657347064205874547512818740484622000209802432953679388210678530681151978920681531693497424731 | [
[
4.148499277054541,
0,
0
],
[
0,
7.2745443832347405,
-2.465217897468862
],
[
-1.946090731708019,
-4.973844758554975,
11.252829501897848
]
] | [
[
2.3326514516858126,
3.7890517556903314,
-0.9084493271083176
],
[
2.0982328598973554,
-1.208691772681828,
6.579406774780261
],
[
3.2322597096896764,
3.375002682398723,
1.9514501888941742
],
[
2.309583269051414,
1.99674166931689,
7.17832608830794
],
[
... | [
true,
true,
true
] | Li3Pa2RhSe6 | Li3Pa2RhSe6 | A6B3C2D | [
"Li",
"Pa",
"Rh",
"Se"
] | [
0.25,
0.16666666666666666,
0.08333333333333333,
0.5
] | [
3,
3,
3,
91,
91,
45,
34,
34,
34,
34,
34,
34
] | 12 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm004604918_AB2C3D6_198_spg12_0_0_rattled-500-subsampled_0tsukb__file_ix_28285"
] | 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 AL... |
PO_1000090787829747502153460 | 10000907878297475021534601474758160176311116161098222917386911717730606448975504162154518755460386336186501491717770307387557825341587719817415547293806741 | 2025-04-16T16:43:24 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -43.99651 | [
[
-0.87824487,
0.77929656,
-0.692357
],
[
-0.44111877,
-0.84046137,
1.22483982
],
[
-1.05081904,
-0.12580158,
0.61537226
],
[
-0.644782,
0.86230762,
0.5854225
],
[
-0.10279072,
-0.41466077,
0.01061665
],
[
-0.37555854,
0.1521309... | [
[
-0.012351073454135875,
0.005755669578049057,
0.010236009524225358
],
[
0.005755669578049057,
-0.010679469821158933,
-0.0007271402852066883
],
[
0.010236009524225358,
-0.0007271402852066883,
-0.013403673709379844
]
] | false | null | null | null | null | null | 4.213026 | 1.886064 | null | CO_9846524106606829035484259 | 9846524106606829035484259136223903642289700777119396235715341204928912335053405513675427289613006295904165781795612466008350499282447156580376924419047178 | 6997614809798987340520481283454113301041257571720827537155917078828976074345224114930665557199351508364086895876251386957201788409987732521162558366223837 | [
[
8.428606103888379,
0,
0
],
[
0,
6.404891424088212,
-0.2258006733110225
],
[
0,
0.2853559632948395,
9.306697299013809
]
] | [
[
2.2272452856290843,
1.9872099294752426,
7.013624637184478
],
[
2.4403540532651276,
5.284573164963575,
6.677517003630891
],
[
6.530109345165473,
2.8176258156241296,
6.156539072949222
],
[
7.153512640459271,
5.6190212499169325,
6.523496685972842
],
[
... | [
true,
true,
true
] | Be4K4Sb8 | BeKSb2 | A2BC | [
"Be",
"K",
"Sb"
] | [
0.25,
0.25,
0.5
] | [
19,
19,
19,
19,
4,
4,
4,
4,
51,
51,
51,
51,
51,
51,
51,
51
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm003940106_ABC2_39_spg10_2_0_rattled-500-subsampled_s52od9__file_ix_36580"
] | 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 AL... |
PO_1000227900225412118136335 | 10002279002254121181363359997076129953140866713447482584846967450808553362312744012244867271167310480420948177073004337254256011363192846900989132185143844 | 2025-04-16T22:04:30 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -60.221287 | [
[
-0.99709849,
-1.59872268,
-0.63036063
],
[
0.29644287,
0.05176037,
0.72323054
],
[
-0.02150597,
-0.46297991,
-0.66796115
],
[
0.01769792,
-0.78021782,
-0.12859109
],
[
-1.0396153,
0.64134709,
0.33415064
],
[
-1.47469604,
2.116... | [
[
-0.005113659095780011,
-0.0006493653361890325,
0.0016826089458563645
],
[
-0.0006493653361890325,
-0.013333603569457356,
0.00021689086302263436
],
[
0.0016826089458563645,
0.00021689086302263436,
-0.0040775408124092884
]
] | false | null | null | null | null | null | 5.176914 | 1.998875 | null | CO_5436136218064375171787608 | 5436136218064375171787608226886719039967384219416889822065007092341512333687740982883674678583401492328107543861931367762522660978510512342758989375744592 | 10302225173961621815623583215956989157832016042297191641637257409255125822485096940967926270988191486373615502050628746976310005208364082704144243025345105 | [
[
9.854184151308866,
0,
0
],
[
0,
9.8912797255068,
0.59230273605477
],
[
-5.39361595381997,
-5.346045534480114,
7.1478046405379985
]
] | [
[
-0.2837604302238468,
-4.730764063882713,
6.809217851361364
],
[
1.963355506620041,
6.814834756869106,
3.536375263931314
],
[
0.2437447581146195,
9.678493210222323,
0.6362737976311047
],
[
7.306102022354629,
-1.6555462909042113,
3.352970220572649
],
[... | [
true,
true,
true
] | Er3K4PrTe8 | Er3K4PrTe8 | A8B4C3D | [
"Er",
"K",
"Pr",
"Te"
] | [
0.1875,
0.25,
0.0625,
0.5
] | [
19,
19,
19,
19,
59,
68,
68,
68,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm004733963_AB3C4D8_70_spg166_0_0_rattled-500-subsampled_1grfcs__file_ix_25159"
] | 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 AL... |
PO_1000215020507268506284263 | 10002150205072685062842635489307412884142641994826469615018197800952782038782731724893316293963574933575503146109727439474582406812890915609049940149204562 | 2025-04-16T18:57:08 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -85.363772 | [
[
-0.62195464,
-0.15540071,
-0.82277183
],
[
-0.18659607,
-0.15016582,
0.59159372
],
[
-14.59946479,
5.38447381,
-17.14786336
],
[
-2.62142672,
5.01854435,
-2.3331381
],
[
22.23434254,
2.18350335,
5.91544503
],
[
-0.25061735,
-1... | [
[
-0.10008015173129657,
0.05436660913608059,
-0.06678374225469162
],
[
0.05436660913608059,
-0.02733713199368138,
-0.04365845607900161
],
[
-0.06678374225469162,
-0.04365845607900161,
-0.09776579815013613
]
] | false | null | null | null | null | null | 23.979902 | 8.153 | null | CO_8018270348398889354187443 | 8018270348398889354187443234564202556268093117051513308189918228590053228473306428562278943817431137784944732944053442863239525704387148316666723747787237 | 11814094264544094286774461224429007498602684098161132867253777211325762376104999501003210513655674850393264022722286432812141275389375857714328781437952947 | [
[
9.876504034139284,
0,
0
],
[
0,
5.230703254278489,
0
],
[
2.493239074738129,
2.415401386490523,
4.676026841767243
]
] | [
[
5.332046692412273,
4.145198328812852,
4.649477407178053
],
[
2.900874094365702,
4.819809209280173,
2.1267674399691088
],
[
7.626658280332227,
2.6867891251589913,
0.19808344303064296
],
[
7.915043655729713,
5.067415239297314,
2.7663515954961055
],
[
... | [
true,
true,
true
] | Cu4O8Os4 | CuO2Os | A2BC | [
"Cu",
"O",
"Os"
] | [
0.25,
0.5,
0.25
] | [
29,
29,
29,
29,
76,
76,
76,
76,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm002870203_ABC2_7_spg122_0_0_rattled-500-subsampled_snp5v4__file_ix_883"
] | 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 AL... |
PO_1000288919806665357746997 | 10002889198066653577469975685234600434278592151702175030450907294235061578551909024375555666373988886951961066182604515406820463176271768410605783395823161 | 2025-04-16T16:31:52 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -26.611789 | [
[
-1.41912333,
-1.73607507,
0.00002021
],
[
1.15713397,
0.91016474,
0.96191012
],
[
0.40919055,
-0.27936129,
-0.13904021
],
[
-0.97541996,
1.27365972,
1.59989275
],
[
-0.78139366,
-0.50346009,
-0.26666806
],
[
0.88741456,
-0.996... | [
[
0.007063374657376602,
0.0014125644112007753,
-0.0011727202828997866
],
[
0.0014125644112007753,
0.0082421942116508,
0.006242797707287578
],
[
-0.0011727202828997866,
0.006242797707287578,
0.01842972088511454
]
] | false | null | null | null | null | null | 2.265681 | 1.351486 | null | CO_4323075064452964698111859 | 432307506445296469811185992224074834459991182628249981458125922227967064305018672602612063600001703138683681180215386970188926191272675869895971819466190 | 4860648860103535558598572682572543934846513477702289176961970814178649077658511695252541969072932762592974084062245831621158936663197492456971265590817752 | [
[
8.739186404370642,
0,
0
],
[
0,
10.023585478645114,
-1.9790182290847391
],
[
0,
2.0606259094143975,
6.737675872962652
]
] | [
[
2.8338615531895988,
5.187611385974637,
0.6061361851018615
],
[
6.18017980121118,
7.743844516801912,
3.566964799167328
],
[
1.6046071737408871,
10.375790810456406,
2.854074095288724
],
[
7.324507813504366,
1.2096562414227323,
1.5466656083918162
],
[
... | [
true,
true,
true
] | Cl4I4S4 | ClIS | ABC | [
"Cl",
"I",
"S"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
16,
16,
16,
16,
53,
53,
53,
53,
17,
17,
17,
17
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm001032389_ABC_10411_spg14_0_0_rattled-500-subsampled_y8grzn__file_ix_35604"
] | 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 AL... |
PO_1000264577541095361064091 | 10002645775410953610640910329352104336273080592758484420013883897340200320583119312477640511089233065388089899262228676873515209866901162584798782481413796 | 2025-04-16T18:04:10 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -30.226643 | [
[
0.25878427,
0.52278796,
-2.66312953
],
[
4.90215861,
-4.40270969,
-1.84113636
],
[
-1.98291838,
-0.75028954,
-0.12123039
],
[
0.53754993,
0.01675849,
-1.08214362
],
[
0.05399657,
-1.36966955,
-0.51992831
],
[
-3.44702599,
-1.2... | [
[
-0.044884163079406736,
0.008494953979046352,
-0.006349004927384845
],
[
0.008494953979046352,
-0.07497464260214975,
-0.02042774682273032
],
[
-0.006349004927384845,
-0.02042774682273032,
-0.03186462658187354
]
] | false | null | null | null | null | null | 6.841403 | 3.112545 | null | CO_7024881328053803025586715 | 7024881328053803025586715959724909626133061439153811183582680718038273096191742317559402683250248343588383848910536767637973036789250094515276897618065908 | 7726792700057952845196442391921842450514306065320621259430127392167973269867713167201966425738303970463268750003191478836157115148104363645216533906562037 | [
[
10.684483680264835,
0,
0
],
[
0,
5.314171420839315,
0
],
[
0,
0,
5.442354427450485
]
] | [
[
10.535386247240167,
5.177940142097905,
0.1273135242351879
],
[
5.141494791175961,
0.8548707810533054,
5.1644936674961315
],
[
3.372060735130664,
2.876838515199313,
3.198590090655531
],
[
7.844279193570931,
2.4613131566952116,
1.7116235555965225
],
[
... | [
true,
true,
true
] | Ba2Mg2P4S2 | BaMgP2S | A2BCD | [
"Ba",
"Mg",
"P",
"S"
] | [
0.2,
0.2,
0.4,
0.2
] | [
56,
56,
12,
12,
15,
15,
15,
15,
16,
16
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm001765428_ABCD2_2_spg123_3_0_rattled-500-subsampled_mt6lxx__file_ix_19845"
] | 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 AL... |
PO_1000261568900672653988974 | 1000261568900672653988974848170436375125947887095364523183252586323984755871779807394885231066026211017864011441276328724218574748084833650369351498011949 | 2025-04-16T20:34:36 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -118.61814 | [
[
1.18213445,
-1.42377049,
4.35941705
],
[
-5.83929557,
-0.54199363,
1.82905545
],
[
-5.45365899,
-1.21030175,
-4.0217961
],
[
-1.14633011,
-1.22800244,
-2.47459003
],
[
3.55833052,
0.18792904,
2.26248988
],
[
0.79779005,
-1.159... | [
[
-0.22528778209843667,
-0.04312368009433383,
-0.007535171121753022
],
[
-0.04312368009433383,
-0.2638278748437471,
0.07880203314411015
],
[
-0.007535171121753022,
0.07880203314411015,
-0.35568832555767127
]
] | false | null | null | null | null | null | 10.850433 | 5.919888 | null | CO_1218826841152789573730013 | 1218826841152789573730013345943931098556317596664390170917640579279628823267116284446706168612155502403577544820874149368741019984001142270256209510169888 | 11300955812022368465813994995370850447675378266296056463004527838976300117119301752997397534629633368923379092701795148545777224897721374885114378098651930 | [
[
9.041325687259823,
0.0097006451708654,
0.0061733198628114
],
[
16.73915370383551,
5.189075827628702,
0.0122403845981434
],
[
16.909656448865505,
2.845003247103052,
4.556953169751805
]
] | [
[
17.0543114333411,
4.720163844941351,
0.1433915425164844
],
[
25.060610704039416,
4.047408119426798,
4.500131863419473
],
[
34.79600607736237,
6.774266646092853,
2.991894553030032
],
[
15.504981589578215,
2.351044925535178,
3.1792341799288044
],
[
... | [
true,
true,
true
] | Co4Cr8Tc4 | CoCr2Tc | A2BC | [
"Co",
"Cr",
"Tc"
] | [
0.25,
0.5,
0.25
] | [
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
43,
43,
43,
43
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm003823439_ABC2_19_spg166_2_0_rattled-500-subsampled_4yguub__file_ix_32037"
] | 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 AL... |
PO_1000116931703335641139421 | 10001169317033356411394214106037858682967899398130259292261118386898544331268393004666917843905216331885009811307966729982661694490119044156667182438718687 | 2025-04-16T20:58:52 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -89.980621 | [
[
4.26781328,
9.69732572,
-5.67230252
],
[
0.34587262,
-0.26731323,
-0.29269316
],
[
-3.30346463,
-1.98371911,
-3.23641154
],
[
12.11053736,
-5.33289707,
-19.71009582
],
[
-3.82469466,
-5.34705375,
-4.92936131
],
[
-13.50916194,
... | [
[
-0.11933349824099494,
0.0482265510474237,
-0.01312443726366476
],
[
0.0482265510474237,
-0.18381190085207366,
0.018332977100448275
],
[
-0.01312443726366476,
0.018332977100448275,
-0.11129593767319064
]
] | false | null | null | null | null | null | 24.654338 | 9.320545 | null | CO_1447830845942628724654308 | 1447830845942628724654308325796730244426774310090274103290271906892859768306272638611086400938197533165081286482481495507173465404685505426335348831237667 | 6390949200239547146206746793138745463561579331105758081166310536998656051068469453498490766715211526756570085862897028355602382267949032079699073109206040 | [
[
5.518322442004087,
0,
0
],
[
-1.4281794738191171,
5.586851764832279,
0
],
[
0,
0,
8.189174461617116
]
] | [
[
4.609434088308925,
2.508186755294412,
4.091306387241813
],
[
1.4005777525191352,
1.6768051630621887,
4.014213209360979
],
[
1.6826919170698618,
2.3850389017971185,
8.113396525289655
],
[
-0.11759831867569615,
4.865087036141386,
0.47374553774559686
],
... | [
true,
true,
true
] | Co4Fe8Rh4 | CoFe2Rh | A2BC | [
"Co",
"Fe",
"Rh"
] | [
0.25,
0.5,
0.25
] | [
26,
26,
26,
26,
26,
26,
26,
26,
27,
27,
27,
27,
45,
45,
45,
45
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm003626876_ABC2_63_spg63_2_0_rattled-500-subsampled_q48rx7__file_ix_3260"
] | 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 AL... |
PO_1000119903763882162908691 | 1000119903763882162908691036800305621005922681663803979825318740853801664074937764519532437383126401452716196053520023163386562373413124762631538408463076 | 2025-04-16T17:17:12 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -64.24696 | [
[
0.18339012,
-0.24792664,
-0.44829986
],
[
0.28106596,
-0.1536801,
-1.5076582
],
[
2.81818142,
-1.03984121,
0.50871298
],
[
1.68127056,
-1.36078514,
0.33957188
],
[
-0.17692181,
0.67052573,
1.51818339
],
[
-0.89097243,
-0.11143... | [
[
0.0694828386738122,
0.023780422064813095,
0.02329998232427085
],
[
0.023780422064813095,
0.05379556942789713,
0.019511529121796062
],
[
0.02329998232427085,
0.019511529121796062,
0.042943877501872986
]
] | false | null | null | null | null | null | 5.484663 | 2.036857 | null | CO_4139385182295079145217484 | 4139385182295079145217484259684338231284163374662441310523186740673565274127386780843275933227508422545429105668245859377312613901408231363322574621914303 | 12943933088052916756776097003347553255335203979078602157005512336059135752549143360688819891872543843164268077806222394723300013861877441866708211686893255 | [
[
8.360256587077256,
0,
0
],
[
0,
4.004812826678083,
0
],
[
0,
0,
5.923401314900151
]
] | [
[
1.821280625884592,
2.351681328873239,
1.9712981690557194
],
[
6.41604758690142,
1.745558924506283,
2.882995428983067
],
[
8.231765008848015,
0.399808180284744,
4.5480634442285215
],
[
4.034858925885977,
0.30539192814413907,
0.6944809835057858
],
[
... | [
true,
true,
true
] | O4P2Tc2V2 | O2PTcV | A2BCD | [
"O",
"P",
"Tc",
"V"
] | [
0.4,
0.2,
0.2,
0.2
] | [
23,
23,
43,
43,
15,
15,
8,
8,
8,
8
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm001755608_ABCD2_45_spg123_0_0_rattled-500-subsampled_79ah8k__file_ix_19629"
] | 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 AL... |
PO_1000158706483862071552390 | 10001587064838620715523900844437478696491058609156027292807206448388830046213383351604426196454932437632791325808497660658754448114701750335114471098809978 | 2025-04-16T18:03:12 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -79.657309 | [
[
-1.00662047,
0.46766632,
0.10922689
],
[
-2.03984355,
3.49891655,
-2.43421884
],
[
0.56894451,
0.83953516,
0.47313186
],
[
0.43462588,
0.3609484,
0.2262016
],
[
-1.19404692,
0.16908421,
-1.34729571
],
[
1.39491194,
-1.408844,
... | [
[
-0.009669033799946958,
0.005954774065568489,
0.017383874192405144
],
[
0.005954774065568489,
-0.011330838269837773,
0.016535733155793656
],
[
0.017383874192405144,
0.016535733155793656,
-0.039829260445790673
]
] | false | null | null | null | null | null | 8.135121 | 2.748127 | null | CO_1162075801792762495650069 | 11620758017927624956500695035785601403152477994670938835699020881688414867284937389844484817991915186014551555570185739411384568998559871886651956297970820 | 2348446677886801152672778472292554669876438141936777414200536486404360262976752484766442126455294962820786135032966244698144177421163069173707895726945136 | [
[
4.3793063368985905,
-7.030028692258228,
0
],
[
2.23723126960893,
3.623589913717229,
0
],
[
0,
0,
15.531147549392655
]
] | [
[
1.0756698661967015,
0.16081300353143016,
7.9068860531470415
],
[
2.133413149596138,
3.268018411182673,
4.207405545560699
],
[
6.03204880489947,
-3.7586284259433893,
11.588730193922704
],
[
3.8860725146295416,
-0.39425476235253143,
7.309183559441228
],
... | [
true,
true,
true
] | Cr6Te10 | Cr3Te5 | A5B3 | [
"Cr",
"Te"
] | [
0.375,
0.625
] | [
24,
24,
24,
24,
24,
24,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"OMat24__agm005492437_A3B5_290_spg164_1_0_rattled-500-subsampled_kwido9__file_ix_26274"
] | 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 AL... |
PO_1000145610281317586458736 | 10001456102813175864587361377793460941676780281289710419131704619016149913629728487576830193088942245312725469835791697127604801492068269584433219189502828 | 2025-04-16T18:56:50 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -76.821469 | [
[
0.64325205,
-0.80901414,
-0.14401427
],
[
-0.15721875,
-2.63494353,
0.45885094
],
[
0.3800841,
-1.17152915,
0.21577889
],
[
7.93741299,
8.840252,
12.4242106
],
[
6.10208086,
1.60912401,
8.63736159
],
[
0.29251763,
-2.40303688,... | [
[
-0.009525325180678109,
-0.01585678595304591,
-0.08803552821758913
],
[
-0.01585678595304591,
-0.06725444005430341,
-0.03641164719147549
],
[
-0.08803552821758913,
-0.03641164719147549,
-0.06042409856265455
]
] | false | null | null | null | null | null | 17.190509 | 6.612604 | null | CO_9052237733415364897711117 | 9052237733415364897711117990364321050630738416977281056550892121137078862930821624751238524296159878840936348479893555938130903135965908657945342251140727 | 6502882748339601035290790310845158468331439833975567272162956083745668655714556395105792465552338327880787094667789013383663420426428528539446271683754069 | [
[
5.061051173914823,
-0.6304519546171713,
1.4017321381830479
],
[
2.1511609517665002,
5.527448373201967,
3.2811045185920173
],
[
-1.8948854437717497,
-0.8685788982793198,
6.771942530658332
]
] | [
[
3.134737319224536,
0.8197614833387028,
6.769580439612848
],
[
1.4469691324086864,
0.6076870052908656,
4.14141747551132
],
[
4.166391064218214,
3.8489527091066766,
8.14522621149981
],
[
1.6115044389893505,
3.741845147195621,
4.802816805744285
],
[
... | [
true,
true,
true
] | In2Ru4U4 | InRu2U2 | A2B2C | [
"In",
"Ru",
"U"
] | [
0.2,
0.4,
0.4
] | [
92,
92,
92,
92,
49,
49,
44,
44,
44,
44
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm005910845_AB2C2_388_spg12_3_0_rattled-500-subsampled_0z8pes__file_ix_3454"
] | 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 AL... |
PO_1000303652828453598203695 | 10003036528284535982036955478398719250502115256336818368254844732390197990703753667658608962586414019680913589220099412117197852342731772095689730116515391 | 2025-04-16T17:11:24 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -23.062015 | [
[
0.11940648,
-0.23559824,
0.4237506
],
[
-0.23918363,
0.01346616,
-0.25880035
],
[
-1.70432686,
-3.12655936,
-1.15982774
],
[
0.04015258,
0.18168479,
-0.16147587
],
[
2.27082744,
2.64689914,
-0.53153204
],
[
0.18297106,
0.21859... | [
[
0.022154018476612643,
-0.01204996567754186,
0.0009012296873231218
],
[
-0.01204996567754186,
0.016518531619057815,
-0.008032051331253579
],
[
0.0009012296873231218,
-0.008032051331253579,
0.021915900234811367
]
] | false | null | null | null | null | null | 3.745037 | 1.398875 | null | CO_3842323968371593161281825 | 3842323968371593161281825084646364310192363384279778901932726036001720130349155932283933310609619674466218752551104423599505213570960229495242794674208232 | 1258949448805289299725751434985225553511334728526615969987232262191021209197437144399300683214144622053998080254884288510972720201644488873162016544238917 | [
[
10.309077371339008,
0,
0
],
[
0,
5.18658850021186,
0
],
[
0,
0,
5.308351418521029
]
] | [
[
10.031431337002916,
0.4689990052172153,
5.031101949355398
],
[
4.829373297702804,
1.0622483515799035,
5.055145774449019
],
[
0.5979409735113501,
0.2780397786556823,
2.670446028182115
],
[
4.690602766501528,
0.015405918227423645,
2.1616695108568806
],
... | [
true,
true,
true
] | Au4Be2Hg2Pb2 | Au2BeHgPb | A2BCD | [
"Au",
"Be",
"Hg",
"Pb"
] | [
0.4,
0.2,
0.2,
0.2
] | [
4,
4,
80,
80,
82,
82,
79,
79,
79,
79
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm001608430_ABCD2_2_spg123_2_0_rattled-500-subsampled_ftpkh7__file_ix_41415"
] | 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 AL... |
PO_1000420387354734335754714 | 10004203873547343357547147607534220059127943662924807594178969783083386297005209362637922196467304719016946523976519103175962272755792595609112342462136303 | 2025-04-16T16:30:52 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -74.05467 | [
[
1.86353854,
-0.10456228,
-0.55119853
],
[
-0.29355164,
2.60569186,
-1.52075227
],
[
0.52822736,
3.26139045,
-5.17165601
],
[
-0.20978658,
0.00973122,
0.0890167
],
[
-1.7068637,
-1.96170014,
-1.54341015
],
[
-0.38470623,
-0.605... | [
[
-0.0074946096354871995,
-0.01648632301962498,
-0.021310240435883906
],
[
-0.01648632301962498,
-0.05250563380334154,
-0.018850947700085177
],
[
-0.021310240435883906,
-0.018850947700085177,
-0.0690364034426934
]
] | false | null | null | null | null | null | 10.046089 | 4.059565 | null | CO_1053549144734801738392038 | 10535491447348017383920388060678839294496440483955268499895674859498529988613037679558849988809198245415665339670999410931179122106099556903143616998740567 | 9595298461810907866346902629090896158865149561978539197091273378626994493653851496283118180271804790093301646963991151757932729528640569096795274688202630 | [
[
3.6013050415264733,
0,
20.25361728126292
],
[
-2.1275083741736998,
3.463259273382924,
22.203492934236234
],
[
-0.9995665856610747,
-1.7606592088256463,
10.259779588156452
]
] | [
[
0.5901295157981875,
1.4337403356997545,
18.455463245378375
],
[
-0.11392531708075083,
0.07395703662227057,
2.833570854136873
],
[
-0.9404666081988574,
2.7532804654710556,
29.999082987334255
],
[
-1.2435544991067558,
1.729933139875611,
14.115868192145122
... | [
true,
true,
true
] | Au4Pd4Sc8 | AuPdSc2 | A2BC | [
"Au",
"Pd",
"Sc"
] | [
0.25,
0.25,
0.5
] | [
21,
21,
21,
21,
21,
21,
21,
21,
46,
46,
46,
46,
79,
79,
79,
79
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm002782761_ABC2_83_spg166_4_0_rattled-500-subsampled_91h3bo__file_ix_18178"
] | 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 AL... |
PO_1000442631279125055412190 | 10004426312791250554121908914649215380094951531346546289814712104517355286042695657586914811242027204634655232980464529223556872518414136470483720089118902 | 2025-04-16T16:04:40 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -65.576807 | [
[
-1.0667434,
-3.14676069,
-0.74058294
],
[
-0.25606981,
0.64772392,
0.989271
],
[
-0.97390617,
1.69531615,
-1.0528162
],
[
0.34457764,
0.72140647,
2.20485734
],
[
0.5376507,
0.20243774,
-0.02977709
],
[
-0.8115069,
0.22422327,
... | [
[
-0.016413449646312552,
-0.002627713346545919,
-0.00015767274763618872
],
[
-0.002627713346545919,
-0.01931770810920074,
-0.01329505207694515
],
[
-0.00015767274763618872,
-0.01329505207694515,
0.007002837005821325
]
] | false | null | null | null | null | null | 4.292598 | 2.379467 | null | CO_2427397478617139451010737 | 2427397478617139451010737902157331124037127467772421446368304272530365433712235093767467961740238063768524060763690709010500091253627194831099932925294269 | 6129574809638402808303805328086193749690400504967213578118169140670887235999710175914501540476240194871192247195200236609933532898352037737970015841919603 | [
[
7.330104352218585,
0,
0
],
[
-1.8046290324526846,
9.465719356323511,
-0.4871429709111412
],
[
0,
-3.6533371062449453,
9.30101254497622
]
] | [
[
2.0713471611656775,
5.861709055977292,
2.4555424138137747
],
[
-0.12572458467792547,
0.21156801668159808,
5.476266035507732
],
[
-1.0840600329255703,
5.106302752333571,
2.632454512625279
],
[
3.993630368107198,
1.0457706604388743,
5.56250081398213
],
... | [
true,
true,
true
] | Er8Ho2Tb4Tm4 | Er4HoTb2Tm2 | A4B2C2D | [
"Er",
"Ho",
"Tb",
"Tm"
] | [
0.4444444444444444,
0.1111111111111111,
0.2222222222222222,
0.2222222222222222
] | [
65,
65,
65,
65,
67,
67,
68,
68,
68,
68,
68,
68,
68,
68,
69,
69,
69,
69
] | 18 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm004562257_AB2C2D4_214_spg12_0_0_rattled-500-subsampled_v861b0__file_ix_6679"
] | 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 AL... |
PO_1000496265036580701783880 | 10004962650365807017838808407429222269512684768626323176793255223891817900025296372683431339503850569529545178332729110743240415813312706705741562705269834 | 2025-04-16T17:56:02 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -65.095734 | [
[
1.63300631,
-0.64762399,
-0.14614526
],
[
-2.31097431,
-3.74578537,
0.572891
],
[
1.72853582,
-1.44151781,
2.55793046
],
[
0.76575075,
-3.15955267,
2.05344092
],
[
0.95344195,
0.45806377,
-0.25926887
],
[
2.38592814,
1.8876482... | [
[
-0.019763044322909647,
0.00039857512380947106,
-0.018526843956928125
],
[
0.00039857512380947106,
-0.024296054258089946,
-0.0006588149217112831
],
[
-0.018526843956928125,
-0.0006588149217112831,
-0.043530755981931256
]
] | false | null | null | null | null | null | 6.4472 | 3.49609 | null | CO_1248155503457972834813398 | 12481555034579728348133989533514683150600885765298444343906415190793087061404205824441761315319905556661063108064543503248776056335449376691732550797863776 | 11908447006658711120057164065690295676985217127448957146868649587065882707153569194334602694847192751443982964073140421154805309615085934268015918607149192 | [
[
0,
6.650476277374086,
6.489071417398861
],
[
6.593578475990593,
0,
6.1265923786629335
],
[
3.4351648786726674,
2.957450925208704,
0
]
] | [
[
3.7903039633470237,
3.037278341367915,
0.681931423034482
],
[
4.343534630149417,
6.558933953244586,
9.337272720698252
],
[
6.687373408046799,
3.842292085329197,
9.657972822758886
],
[
3.455466752839631,
4.879682255183955,
6.304596290587607
],
[
1... | [
true,
true,
true
] | Be4Li4Ti8 | BeLiTi2 | A2BC | [
"Be",
"Li",
"Ti"
] | [
0.25,
0.25,
0.5
] | [
3,
3,
3,
3,
22,
22,
22,
22,
22,
22,
22,
22,
4,
4,
4,
4
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm002694814_ABC2_3_spg225_3_0_rattled-500-subsampled_6jfu2x__file_ix_33019"
] | 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 AL... |
PO_1000415864291004084566706 | 10004158642910040845667065841026437304352531782202024743790792336065817152857783101496469157673513105045821065631542893470069676966115162077140336643350372 | 2025-04-16T16:56:11 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -66.21506 | [
[
-1.58390431,
-4.61643594,
-1.42662652
],
[
-1.05464037,
-1.3454692,
0.13774127
],
[
0.71890505,
1.71583897,
0.73169866
],
[
1.6536626,
1.58946273,
-6.34375939
],
[
-0.1638006,
-0.25790126,
1.00887727
],
[
-2.35869526,
4.337335... | [
[
-0.0712318858535175,
0.014725612946604797,
0.002835481841403737
],
[
0.014725612946604797,
-0.09874177173488313,
-0.030748597692307558
],
[
0.002835481841403737,
-0.030748597692307558,
-0.055367593814785496
]
] | false | null | null | null | null | null | 11.102327 | 4.392583 | null | CO_3015696999063357852055752 | 3015696999063357852055752857177846819751707318529454111975087376615368602993955069504539700050922515010923196103922457809508141048471467337807094638015119 | 8389872667922334516385860231442773950000611651296198235123347340973404710010502888829982132689564316652444405079107335301688219006260852627274030141315316 | [
[
9.037375708930531,
0,
0
],
[
0,
6.007021660303058,
0
],
[
0,
0,
4.086984595625261
]
] | [
[
0.02352409215162339,
2.9937509607884674,
3.573081158484833
],
[
4.9585170469907744,
3.2821367265079076,
3.9748184849901804
],
[
1.0581633062461038,
5.120636153510226,
0.12499770613371398
],
[
5.014469218531821,
0.18575264021614055,
0.03468424970518026
... | [
true,
true,
true
] | H2La2Re4Zr2 | HLaRe2Zr | A2BCD | [
"H",
"La",
"Re",
"Zr"
] | [
0.2,
0.2,
0.4,
0.2
] | [
57,
57,
40,
40,
75,
75,
75,
75,
1,
1
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm001435369_ABCD2_2_spg123_3_0_rattled-500-subsampled_zqi5hv__file_ix_12625"
] | 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 AL... |
PO_1000495831555048865077135 | 1000495831555048865077135685796218033580607393545930567496405177645318185205682963471748371787197852119786359770408413509184375760811580218753673943058211 | 2025-04-16T21:44:51 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -26.883446 | [
[
-0.43704694,
1.24955975,
0.47339926
],
[
-1.37687002,
-0.6497308,
-2.36414369
],
[
1.43140154,
-0.04840314,
0.79587054
],
[
0.06562229,
0.19030418,
0.29737705
],
[
0.51872033,
-0.5036098,
-3.59140285
],
[
-0.56820119,
-0.75730... | [
[
0.0160272416140851,
-0.0026889909446118415,
0.0003967974421462736
],
[
-0.0026889909446118415,
0.008174474168434951,
-0.005890879964461905
],
[
0.0003967974421462736,
-0.005890879964461905,
-0.008895291502183928
]
] | false | null | null | null | null | null | 3.66345 | 1.609975 | null | CO_1427813138599116057504258 | 1427813138599116057504258326793493592570050735169398829961559785024493304706620805108547998634101261352416825208164216131818158833900806298663366609328110 | 2211404953338714263026318400269979119553418876051396132253180706005917041403508768235201838092782175966266410027976358051471657342319574985810744436284011 | [
[
10.532144336256536,
0,
0
],
[
0,
5.420633746630473,
0
],
[
0,
0,
5.236810927208531
]
] | [
[
0.016022317712475018,
3.0696015612066185,
5.225468683602043
],
[
0.5974176871082365,
4.713569604725638,
3.1078828967048224
],
[
2.502246968932732,
4.960019490099687,
4.53531449356947
],
[
5.575172748110602,
2.86919044634163,
0.28178334030405233
],
[
... | [
true,
true,
true
] | Al6As2Zn2 | Al3AsZn | A3BC | [
"Al",
"As",
"Zn"
] | [
0.6,
0.2,
0.2
] | [
13,
13,
13,
13,
13,
13,
30,
30,
33,
33
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm002397838_ABC3_0_spg221_1_0_rattled-500-subsampled_p0ngbc__file_ix_30011"
] | 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 AL... |
PO_1000474069610005221505085 | 10004740696100052215050857798678002390399929246928466364268749499967806393288941924268636989441264347077575264963207074510938977408908206456715208800292601 | 2025-04-16T17:59:53 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -37.724676 | [
[
0.34837119,
0.33817628,
-0.24670547
],
[
-0.30331988,
-0.13021401,
-0.26059241
],
[
1.04842898,
0.4061203,
-0.21152048
],
[
0.01045824,
-1.7645833,
1.53699518
],
[
-0.66980626,
-0.82113743,
0.68486304
],
[
-0.35904792,
0.59904... | [
[
-0.014860683673009445,
-0.0019354725844467897,
-0.005145551072817153
],
[
-0.0019354725844467897,
-0.007593566422112156,
0.005377458017517466
],
[
-0.005145551072817153,
0.005377458017517466,
-0.002310509891319967
]
] | false | null | null | null | null | null | 2.515139 | 1.129775 | null | CO_2906021130460083061231746 | 2906021130460083061231746539873566853922314506820685084542752815584506207325490577386481137807829768000021992667533485043058207649582705839529281186505873 | 465791850036629609569840181109861841490936038264788824449077217767394348314689029904527411491808391954342571748933523231671921575004002078954942626806044 | [
[
8.221492001524918,
0.000001069338506,
4.844527301859962
],
[
3.0128254865972655,
8.298426299087966,
5.36196385122553
],
[
-0.0189266042988894,
-0.0149827076121548,
10.888596831117935
]
] | [
[
7.184064773741661,
7.9407535413594434,
13.65522742669031
],
[
3.220144102232583,
7.99124222306227,
11.073764545414955
],
[
9.169726847766915,
3.1370761336851185,
12.363721172816364
],
[
4.289291520713917,
0.27836422376057973,
13.319575699897692
],
[
... | [
true,
true,
true
] | I8Na3Tl5 | I8Na3Tl5 | A8B5C3 | [
"I",
"Na",
"Tl"
] | [
0.5,
0.1875,
0.3125
] | [
11,
11,
11,
81,
81,
81,
81,
81,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm005718113_A3B5C8_3_spg166_4_0_rattled-500-subsampled_w6tok5__file_ix_29591"
] | 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 AL... |
PO_1000522878957082532129607 | 100052287895708253212960760909921726277248925196029667194865639619684597309943743577493282254996250575996539917475201610576101601326875567835651163210323 | 2025-04-16T20:25:58 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -77.317459 | [
[
1.56504532,
-0.67227314,
-1.84675941
],
[
2.02862012,
-0.40097051,
3.52427766
],
[
4.02441952,
-1.20034849,
-2.21646982
],
[
1.70963264,
1.53084661,
0.5457015
],
[
-0.93986705,
-2.62622371,
-1.17872149
],
[
-3.67665388,
1.3375... | [
[
0.007151057818007078,
0.00977029292637148,
-0.0058344261416899594
],
[
0.00977029292637148,
0.07792670747352351,
0.002464996651260585
],
[
-0.0058344261416899594,
0.002464996651260585,
0.027873232938389413
]
] | false | null | null | null | null | null | 4.748634 | 2.826726 | null | CO_3015536316560541905298507 | 3015536316560541905298507019135756571035657893930737004977391580591525813402096634222688226238686528914502965655049821766874803296046277544400498463494818 | 1804567123240887258475743884676136467177883539509648152980453145140780145942150834298181120182649414836886122399560015809983285056407840533538667201335867 | [
[
10.749719961263553,
0,
0
],
[
0,
6.148272932916499,
-0.2089781598038124
],
[
0,
-2.70075942006965,
6.3649764715720245
]
] | [
[
1.3915317187333018,
-0.8374620900665029,
4.237364525276632
],
[
3.9493290564719663,
3.2599470848933665,
2.238734107526566
],
[
6.801366909133731,
0.7317628366027438,
4.832519354528187
],
[
8.896633195434129,
4.213409191985193,
2.137715982278071
],
[
... | [
true,
true,
true
] | Tc4U4Zn8 | TcUZn2 | A2BC | [
"Tc",
"U",
"Zn"
] | [
0.25,
0.25,
0.5
] | [
92,
92,
92,
92,
30,
30,
30,
30,
30,
30,
30,
30,
43,
43,
43,
43
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm003628363_ABC2_2883_spg63_1_0_rattled-500-subsampled_ft5u4f__file_ix_41442"
] | 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 AL... |
PO_1000525274355710902820969 | 10005252743557109028209693802681555545447143236896044303161826816898354896597576371430584974450092811177171892827191835515416871416126270023009416213969253 | 2025-04-16T19:57:28 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -24.786688 | [
[
-3.22570107,
4.98708379,
-1.11341945
],
[
0.26751464,
-0.24878569,
0.72176526
],
[
1.0076093,
0.25269389,
-0.46153464
],
[
1.94431889,
1.99991202,
-1.4328512
],
[
-0.23772769,
0.75487766,
0.24960172
],
[
-0.19764873,
-0.967733... | [
[
-0.014698936555597007,
0.002548154227816329,
0.0007005473681419482
],
[
0.002548154227816329,
-0.0059664665529988985,
0.009032527673368483
],
[
0.0007005473681419482,
0.009032527673368483,
-0.013384488102998538
]
] | false | null | null | null | null | null | 6.042835 | 2.887513 | null | CO_3116852400656444079221825 | 3116852400656444079221825818060983550888683792175620556135260753540053405994670673180275263074713528459941505276372081477408691827300357997520548063063246 | 1824753751907621096676532306419110052508447220713550792301718646410139257726341675493301545434455208874109046755204489632397948000055251572153478097298870 | [
[
7.428029434530038,
0,
0
],
[
0,
5.220016616794381,
-0.086096160576797
],
[
0,
-2.433907700313402,
8.97758042897312
]
] | [
[
1.8546544967107306,
-0.4307274377916499,
6.962802221992337
],
[
2.1147591802569132,
3.0080627620314506,
1.5383594475141211
],
[
5.071885111958155,
0.34172810800447856,
6.813375355749713
],
[
5.789305591304622,
2.2767608664408647,
1.720369104220645
],
... | [
true,
true,
true
] | Hg4Nd4Pb2 | Hg2Nd2Pb | A2B2C | [
"Hg",
"Nd",
"Pb"
] | [
0.4,
0.4,
0.2
] | [
60,
60,
60,
60,
80,
80,
80,
80,
82,
82
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm003396418_AB2C2_440_spg65_2_0_rattled-500-subsampled_t3j30a__file_ix_31308"
] | 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 AL... |
PO_1000695223698663141798955 | 10006952236986631417989550409219074251832731341078485202267104340720729020886559608931717813908208880810486102857700282884502483724015390753171266143194113 | 2025-04-16T21:22:14 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -92.627269 | [
[
0.78170502,
8.04808701,
5.23853955
],
[
12.20148659,
-11.65882321,
-13.88942114
],
[
-2.55894778,
-2.7644924,
0.22577023
],
[
-12.42942697,
9.09242804,
-10.1519622
],
[
0.15679457,
3.49863863,
1.98432402
],
[
-1.14581514,
-1.1... | [
[
-0.25117555549466175,
-0.0022658568773693097,
0.04049588243748264
],
[
-0.0022658568773693097,
-0.3260724591893883,
-0.05522621893634863
],
[
0.04049588243748264,
-0.05522621893634863,
-0.3364093118653002
]
] | false | null | null | null | null | null | 24.936869 | 10.249762 | null | CO_8442966026681608699540731 | 8442966026681608699540731109116573529756989363687553191553627072109155702163281846961173491267876325378336151978361273926472139322010116304518077892143445 | 5588628402545042419967749012961203558882106778988117696058033799740757036142530831635472547791360174443907852203239250209138225535471033670757414873266233 | [
[
5.629338363339638,
0,
-0.0109630324282929
],
[
0,
6.027386127701158,
0
],
[
0.0334301326672196,
0,
8.462885890129014
]
] | [
[
5.528992531936371,
5.669703729482508,
1.7387730373514079
],
[
2.819532600340838,
4.569944363086308,
6.762648522430958
],
[
0.04061711699613063,
1.2252779225893817,
5.280960881426601
],
[
3.143612906342243,
2.3263429086030287,
2.1199575538215747
],
[
... | [
true,
true,
true
] | Cd2Co2O12Pm4 | CdCoO6Pm2 | A6B2CD | [
"Cd",
"Co",
"O",
"Pm"
] | [
0.1,
0.1,
0.6,
0.2
] | [
61,
61,
61,
61,
48,
48,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm004967601_ABC2D6_315_spg14_4_0_rattled-500-subsampled_62jf0r__file_ix_14447"
] | 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 AL... |
PO_1000771263390998317779832 | 10007712633909983177798328428315281658161611962675559485886024288268992555770931831661795751441912572695464440822037862616480457904643598112874004303603157 | 2025-04-16T17:57:37 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -83.369778 | [
[
-0.13950408,
-1.35373263,
-0.53215318
],
[
5.93361808,
-1.33370688,
-2.92434916
],
[
2.32163875,
1.49574334,
-2.88620307
],
[
-0.68852493,
-1.02766146,
-0.68588209
],
[
0.3837374,
-0.66349605,
1.44952733
],
[
0.41913093,
0.641... | [
[
-0.030877751826947644,
-0.006416571195419607,
0.018037355757051378
],
[
-0.006416571195419607,
-0.0111541966709492,
0.021710043795066723
],
[
0.018037355757051378,
0.021710043795066723,
-0.038206723026225804
]
] | false | null | null | null | null | null | 21.543734 | 4.444525 | null | CO_4804637764960393937227629 | 4804637764960393937227629885044277115318893624210556239050632888278317226103999713194745413234284046563165144372304893271255236610642288081686519692222063 | 9279986946832510941871505614078005106895195328427975422445985124359609762413750226977986197199513262613592221193286357701016389852025448811053092606179634 | [
[
4.872668713454175,
0,
0
],
[
-2.2717496221224494,
10.111554016406185,
0
],
[
0,
0,
13.80335207236426
]
] | [
[
0.3442201485671865,
7.257030804249209,
0.27344691012094463
],
[
2.521862192473953,
4.2408000153131695,
11.951261727669932
],
[
-0.3249687170634219,
9.308196053016134,
10.955839916943388
],
[
0.0791979783450032,
6.209177758555066,
9.062257400426509
],
... | [
true,
true,
true
] | Ac10O2Rh2Sn4 | Ac5ORhSn2 | A5B2CD | [
"Ac",
"O",
"Rh",
"Sn"
] | [
0.5555555555555556,
0.1111111111111111,
0.1111111111111111,
0.2222222222222222
] | [
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
50,
50,
50,
50,
45,
45,
8,
8
] | 18 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm005150282_ABC2D5_217_spg36_0_0_rattled-500-subsampled_ohg78e__file_ix_19808"
] | 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 AL... |
PO_1000748624225361871914532 | 10007486242253618719145325418627202061381979118646120538739110715019186575854125470840123952619121568434638329108525858868829281755086909699651154364487480 | 2025-04-16T20:42:26 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -37.436969 | [
[
-0.09391133,
-0.34902328,
-0.44791638
],
[
2.78087907,
-2.28156,
0.23064433
],
[
-3.32353492,
0.51099346,
0.84676588
],
[
-1.14001558,
0.70650305,
1.06631332
],
[
-0.34860522,
0.39454726,
0.3731282
],
[
-0.10958577,
-0.2606732... | [
[
-0.03331714006246471,
0.008223056081308662,
0.012613534380441261
],
[
0.008223056081308662,
0.013277378588496752,
0.005379866369349534
],
[
0.012613534380441261,
0.005379866369349534,
-0.06040728377479018
]
] | false | null | null | null | null | null | 3.604442 | 1.727991 | null | CO_6236415452499609681510646 | 6236415452499609681510646810281760871231700776659615892857040260440652872105151828154453958603900482122710445690523872186221725416290910536623995150615378 | 3005674383673554377688925708418485597860764618843625121910026871063067341895025240951103979391461098128078740430529138300899836914660444745725895137423864 | [
[
9.098420356193337,
0,
0
],
[
0,
4.932064859438442,
0
],
[
0,
0,
4.622072828526187
]
] | [
[
2.45700109991254,
2.712007622959788,
2.288574610906761
],
[
6.164331544546124,
3.271034579980583,
2.035584650644199
],
[
0.4654261617784083,
0.47163909886660127,
4.282911984749988
],
[
4.4687077526428025,
4.851903029495767,
0.5368426570463011
],
[
... | [
true,
true,
true
] | K2Ni6Sc2 | KNi3Sc | A3BC | [
"K",
"Ni",
"Sc"
] | [
0.2,
0.6,
0.2
] | [
19,
19,
21,
21,
28,
28,
28,
28,
28,
28
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm002504402_ABC3_0_spg221_1_0_rattled-500-subsampled_ud56zn__file_ix_28918"
] | 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 AL... |
PO_1000741853416968144340057 | 10007418534169681443400570148047612656625616303641594878760165710028092313417296368150294189691357773431309191258450946076092104686511972881134495171935988 | 2025-04-16T18:26:34 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -57.984201 | [
[
0.02786453,
0.13565715,
0.08637734
],
[
-0.3742361,
-0.2097388,
0.14963933
],
[
0.15247432,
0.10969309,
-0.06504996
],
[
0.47079774,
-0.42652079,
-0.25197007
],
[
2.97962852,
0.34674136,
0.57702124
],
[
-1.51249779,
0.0469497,... | [
[
-0.0038821596004155103,
-0.00206970258581369,
-0.0012342015788575412
],
[
-0.00206970258581369,
-0.006315107341254247,
0.0015083120915803593
],
[
-0.0012342015788575412,
0.0015083120915803593,
0.0018488681844083493
]
] | false | null | null | null | null | null | 3.434564 | 1.363909 | null | CO_7271172061720183194419988 | 7271172061720183194419988680727015787661372513468754259392790287203383433015346010889434252206929963601094981942644244783320427832062519679912565288660364 | 5062593084382020575984412846974261674954206655102610845305954892079502320149679276393421749284317760579753485210997462566444645979315895010211251885997229 | [
[
8.801475035785979,
0,
0
],
[
0,
8.72073901816032,
0
],
[
0,
0,
12.60816147062513
]
] | [
[
4.444131031469926,
6.938496921860429,
3.309042062444351
],
[
0.38722618304143697,
2.223831363276947,
9.198706480510259
],
[
4.121603235710574,
6.577053720206696,
9.460274709629882
],
[
8.325622561003787,
2.7036101801084786,
3.711533618340225
],
[
... | [
true,
true,
true
] | Br12Cs4Hg2Tb2 | Br6Cs2HgTb | A6B2CD | [
"Br",
"Cs",
"Hg",
"Tb"
] | [
0.6,
0.2,
0.1,
0.1
] | [
55,
55,
55,
55,
65,
65,
80,
80,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 20 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm004925268_ABC2D6_260_spg225_0_0_rattled-500-subsampled_t6ia5p__file_ix_1829"
] | 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 AL... |
PO_1000723519692686104473224 | 10007235196926861044732244495671958538388864544339389636776627245834313632294635976189690240150598751373447259570913001610307013577114119824218209999033942 | 2025-04-16T18:11:19 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -89.840221 | [
[
1.27292792,
-1.43103477,
2.51907044
],
[
0.78767387,
0.94341598,
0.34791569
],
[
-0.23667876,
-1.61891537,
0.66719983
],
[
-0.29284328,
0.35852705,
0.35474565
],
[
-0.41086711,
0.38325925,
-1.91060577
],
[
-1.15509565,
-0.7400... | [
[
0.07460581562494362,
0.003906661736753262,
0.002195237625077696
],
[
0.003906661736753262,
0.06638166762594169,
0.01775623583609341
],
[
0.002195237625077696,
0.01775623583609341,
0.02233080873576557
]
] | false | null | null | null | null | null | 4.237481 | 1.989481 | null | CO_3337375453687329973188380 | 3337375453687329973188380349808486281855858468940945899992692669972752219072658058861170869598095585772172910584979519936266572171840897571426950063310248 | 663698340318877910307256944239034114199094267227412344793408871196522220110842259457333439749342095147346915771440599929224308040023182499284236896336102 | [
[
9.210495270316978,
0,
0
],
[
-4.260737324169593,
7.44245590599732,
0
],
[
0,
0,
4.725970789361929
]
] | [
[
3.4953804570293965,
7.251591256566588,
1.8140169354259223
],
[
6.584611548650334,
3.3479954550171285,
2.253370182017086
],
[
3.9297154009878787,
0.9019290285888236,
2.571825413083236
],
[
2.0121711959642608,
3.567192779276592,
1.932105711745363
],
[
... | [
true,
true,
true
] | La4Os4Ru4 | LaOsRu | ABC | [
"La",
"Os",
"Ru"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
57,
57,
57,
57,
76,
76,
76,
76,
44,
44,
44,
44
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm002128275_ABC_10_spg187_1_0_rattled-500-subsampled_150rnz__file_ix_14069"
] | 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 AL... |
PO_1002464709643882259149436 | 10024647096438822591494360878326670747070798875748346837577644619235455603629479417772251834818385282104462153386997933947463509501048742615612540285196448 | 2025-04-16T19:57:36 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -119.667621 | [
[
-0.72557043,
-0.04025042,
-0.7712267
],
[
1.59071362,
1.60538325,
-1.13757309
],
[
0.17921779,
4.42972025,
-1.93117182
],
[
-0.00085073,
0.80105018,
0.05791959
],
[
2.46423409,
0.81865315,
-0.25365198
],
[
0.03142522,
0.811726... | [
[
-0.18245704121186987,
0.01209310346840882,
0.00467095414628085
],
[
0.01209310346840882,
-0.18377111665315848,
0.004734042858653602
],
[
0.00467095414628085,
0.004734042858653602,
-0.15333562069912834
]
] | false | null | null | null | null | null | 10.60082 | 3.485095 | null | CO_1177447474676467694880630 | 11774474746764676948806306910143103125452002108907517789721146442916382197984574320606586660186995797745089688577297076659250091108913344829851772765104126 | 4399144284692347035980402687607459675810424674669043916852996433888219215026774794543430370779227408536174048085764313856920809529955675488904022284875182 | [
[
9.441321914480433,
0,
0
],
[
0,
8.140860629920674,
-0.0698248006713788
],
[
0,
-2.497431329800254,
8.172041476600441
]
] | [
[
2.9570608897742607,
7.71674790915019,
0.3203064454269555
],
[
6.866653162909814,
5.368282138394236,
7.899662017835962
],
[
9.146919331751302,
-1.3326580598072058,
4.494976104622805
],
[
2.2608076621007456,
2.3974664679029174,
4.148500203304965
],
[
... | [
true,
true,
true
] | Pu6Sb8Tb2 | Pu3Sb4Tb | A4B3C | [
"Pu",
"Sb",
"Tb"
] | [
0.375,
0.5,
0.125
] | [
65,
65,
94,
94,
94,
94,
94,
94,
51,
51,
51,
51,
51,
51,
51,
51
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm003560823_AB3C4_8_spg65_4_0_rattled-500-subsampled_55ua6e__file_ix_660"
] | 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 AL... |
PO_1002428678751165672641132 | 10024286787511656726411329816936425245582027462735197715269471762092376953131836541846296115279512206743655624756649385859132435617976133821134456087034374 | 2025-04-16T16:23:19 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -40.899868 | [
[
-0.75129602,
1.81359524,
1.25017978
],
[
-0.20179718,
-2.78945163,
-0.0087087
],
[
0.68825036,
0.73503306,
-0.19859493
],
[
-0.13674171,
-1.40501681,
1.20872436
],
[
1.107618,
-0.36623406,
-1.65191395
],
[
2.11096752,
1.002480... | [
[
-0.032920362995724976,
0.0026145526626823188,
-0.008962299866683962
],
[
0.0026145526626823188,
-0.027315450813498728,
0.00030927324963247896
],
[
-0.008962299866683962,
0.00030927324963247896,
-0.003096349981391515
]
] | false | null | null | null | null | null | 3.070088 | 2.048717 | null | CO_2807619483731253847248927 | 2807619483731253847248927882753479418094099973592307810851590422750290587534740814696288056621698701805692327078768107287057216142810527963074578067328044 | 5528129177100805642441739382740569567142166420278362502169291718625845225423427776577811887160731635686133662900583178869609354008712603120199841412180806 | [
[
5.510261057052508,
0,
0
],
[
-2.640668894189472,
8.881022690480957,
-0.7832025645325587
],
[
0,
-4.6653846985518665,
8.259251987330186
]
] | [
[
2.957707261423161,
2.154521553279511,
6.350164783796672
],
[
0.10234183322963368,
2.308650687348768,
0.14902268854458778
],
[
-0.14501726007126758,
1.9690537953722576,
4.214992894767401
],
[
2.673279611052916,
4.82177007509119,
3.9248896636324293
],
... | [
true,
true,
true
] | Er6Pm2Tl4 | Er3PmTl2 | A3B2C | [
"Er",
"Pm",
"Tl"
] | [
0.5,
0.16666666666666666,
0.3333333333333333
] | [
61,
61,
68,
68,
68,
68,
68,
68,
81,
81,
81,
81
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm003410426_AB2C3_851_spg12_3_0_rattled-500-subsampled_ez0yus__file_ix_14052"
] | 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 AL... |
PO_1002406454210124039417693 | 10024064542101240394176939490312908167250862497666406478547275651087582087832268425845380585964882999495413495153644038491551825381275032105546073512161192 | 2025-04-16T20:12:06 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -67.206028 | [
[
0.1145565,
-0.21029263,
0.92091766
],
[
1.38528657,
-1.09288722,
3.14361923
],
[
1.55502459,
-1.85971628,
-1.79601413
],
[
0.92047909,
-1.34924162,
3.10990819
],
[
2.15328833,
-1.32780175,
-0.12843904
],
[
-0.16558166,
-2.3598... | [
[
-0.034124265489968636,
-0.00630193628400248,
0.001511206338656368
],
[
-0.00630193628400248,
-0.05837104576104922,
0.031605655333252505
],
[
0.001511206338656368,
0.031605655333252505,
-0.1031918192686188
]
] | false | null | null | null | null | null | 8.776268 | 3.740889 | null | CO_4296864418503938739106319 | 4296864418503938739106319899137382895022587669456027759989695329217040062729933727043350047710292024413703053863028097292333690908419298623413068234977136 | 7464799530641228589426223057776436863005050942436432218724030525685703331154937175928288941064046731270826333616169912631465266886945424632461197303702780 | [
[
3.554421324894635,
0,
0
],
[
0,
8.460141004822619,
0.771230380234146
],
[
0,
-2.2758852738533384,
8.48491219103086
]
] | [
[
2.3679236323409225,
5.5380053320277245,
7.569376643698998
],
[
1.4271123106221315,
1.3593197932142806,
1.4284027132907595
],
[
0.922967129416049,
5.023189290749371,
1.754236425059356
],
[
2.5031002297745277,
1.234851590795974,
6.991783601438627
],
[
... | [
true,
true,
true
] | Ce2Ge2N6Rb2 | CeGeN3Rb | A3BCD | [
"Ce",
"Ge",
"N",
"Rb"
] | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
37,
37,
58,
58,
32,
32,
7,
7,
7,
7,
7,
7
] | 12 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm005038113_ABCD3_393_spg11_0_0_rattled-500-subsampled_mo6ca9__file_ix_27927"
] | 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 AL... |
PO_1002516487549002169694224 | 10025164875490021696942245607253268821607298636881072151909982314244640576876749106900204876854084867152266304172659291982716518707339057555217406369554009 | 2025-04-16T18:47:56 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -31.01604 | [
[
0.92730582,
-2.50756063,
-0.08680574
],
[
0.97002838,
-1.92439341,
-0.01563901
],
[
-0.98886919,
3.24312411,
-0.31314463
],
[
1.60656354,
-1.32322626,
-0.05046723
],
[
-3.92360186,
-2.71778007,
-1.99378879
],
[
2.71245217,
1.9... | [
[
0.04097591204221872,
-0.021907850288986067,
-0.018968675884700567
],
[
-0.021907850288986067,
0.02416558048429613,
0.00296242933418293
],
[
-0.018968675884700567,
0.00296242933418293,
0.07071579946874232
]
] | false | null | null | null | null | null | 5.172637 | 2.76133 | null | CO_3121487409902372567796319 | 3121487409902372567796319997661878983726356453799432884153830665992333931907929904653235321362889389407589877901421168242619601203993910630911129288232099 | 9147063761497685367406074837706271311521388476577218001224596142925193027954861659219766998487193779235425298698142609622835788020414987965294865301916289 | [
[
9.610823866792746,
0,
0
],
[
0,
4.794485164005002,
0
],
[
0,
0,
4.986794443793427
]
] | [
[
0.14674119510969927,
1.195318649467708,
0.37214502280591544
],
[
4.232766533177313,
0.1516625442599791,
4.962828277928741
],
[
8.956641053412254,
3.2924189924997638,
0.2516266073920191
],
[
0.47247340729079346,
3.9018975623280023,
3.2421464345597024
],... | [
true,
true,
true
] | Be6O2Sc2 | Be3OSc | A3BC | [
"Be",
"O",
"Sc"
] | [
0.6,
0.2,
0.2
] | [
21,
21,
4,
4,
4,
4,
4,
4,
8,
8
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm002416710_ABC3_0_spg221_3_0_rattled-500-subsampled_z59p68__file_ix_9261"
] | 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 AL... |
PO_1002550816478662158231624 | 10025508164786621582316244653430631997775748166922331181345894910981800264451160480110554304577687662429639912368151059873109653658532878861359348890487744 | 2025-04-16T17:41:42 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -62.736705 | [
[
-1.0979914,
0.12375938,
-0.3568759
],
[
0.10960303,
-0.07419197,
0.2740064
],
[
0.20833238,
0.32455072,
0.48927714
],
[
-0.29049044,
0.2948975,
-0.3871527
],
[
-7.26896661,
6.72599843,
7.97912805
],
[
-1.42336856,
0.13414171,
... | [
[
-0.018961141191057383,
0.008071549548353017,
0.0034404888720992633
],
[
0.008071549548353017,
-0.022467660707735128,
-0.012144668619795657
],
[
0.0034404888720992633,
-0.012144668619795657,
-0.013818946608361346
]
] | false | null | null | null | null | null | 12.717838 | 3.367585 | null | CO_1203503819102095196455567 | 12035038191020951964555674239718021486680062283845406061073561304336864900016783914042112026553667601404090403467302987731021608606289192784066711124778155 | 12642042699120580910138078977294918751844966399394810222161281196534826055457037991123625071473383118336852875444919989342459914408105570765953042022838020 | [
[
6.070028459004016,
0,
0
],
[
3.3672518731310546,
8.926561247330458,
0
],
[
3.1523143354533394,
0,
13.28961718817422
]
] | [
[
7.065867616812358,
8.788861283882287,
8.771272476218652
],
[
5.956908748763207,
0.13655872893529344,
4.374697074862289
],
[
7.883211054322496,
4.083199777334696,
10.77634858983415
],
[
8.062292891135376,
4.819275432479073,
2.4363941265964804
],
[
... | [
true,
true,
true
] | Cs4Ga2Pa2Se8 | Cs2GaPaSe4 | A4B2CD | [
"Cs",
"Ga",
"Pa",
"Se"
] | [
0.25,
0.125,
0.125,
0.5
] | [
55,
55,
55,
55,
91,
91,
31,
31,
34,
34,
34,
34,
34,
34,
34,
34
] | 16 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm004769380_ABC2D4_370_spg70_1_0_rattled-500-subsampled_wzfp03__file_ix_2356"
] | 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 AL... |
PO_1002707859262643132137171 | 10027078592626431321371712912419791251554572556082017968450208888992164220707621769783424388218788333612356491030140086687713078058908937747853351680981357 | 2025-04-16T18:54:19 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -40.024854 | [
[
7.08888532,
-1.32577797,
-4.27863583
],
[
-0.41801618,
-0.01956699,
-0.37017297
],
[
-0.57913269,
8.23089603,
3.07707748
],
[
-3.34045725,
-1.37686511,
0.22000771
],
[
-0.57595853,
0.47681163,
0.16470899
],
[
5.57369993,
-2.30... | [
[
-0.08036802044065877,
0.035149376157343065,
-0.03929154603976606
],
[
0.035149376157343065,
-0.10303544130332624,
0.015253685522384576
],
[
-0.03929154603976606,
0.015253685522384576,
-0.05494669012586306
]
] | false | null | null | null | null | null | 22.43838 | 6.881371 | null | CO_2403057559752640999166165 | 2403057559752640999166165746045809665681260653274630243033240444079441365162134693398273176062864637089544021478922810861445284026481762313509058754035380 | 2835120282170355342074464177973246705014780313495298944676784722575144266540067514162166636877437543711360294335875533792102864246622666872536772639000330 | [
[
9.301795975996532,
-0.0136790157659179,
-0.0082228073433686
],
[
17.83670665570113,
6.333585720701194,
-0.0146232251877424
],
[
17.695535031779073,
2.664920733369645,
5.2463731641132965
]
] | [
[
17.53390228680304,
2.652661339790344,
5.136452135841201
],
[
13.680054997658655,
2.265800963684955,
1.6708364877233883
],
[
26.562518833634456,
6.727604359666506,
2.5535649874351813
],
[
22.086115573323312,
4.103413421253302,
3.581080680804056
],
[
... | [
true,
true,
true
] | Au4Ir4Zn8 | AuIrZn2 | A2BC | [
"Au",
"Ir",
"Zn"
] | [
0.25,
0.25,
0.5
] | [
30,
30,
30,
30,
30,
30,
30,
30,
77,
77,
77,
77,
79,
79,
79,
79
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm003170914_ABC2_19_spg166_0_0_rattled-500-subsampled_aqurtx__file_ix_3394"
] | 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 AL... |
PO_1002727143622912721836142 | 10027271436229127218361427010274255019810201957932209788742207096070805045240635170055092789266153584995580687621349551322620069164537945538085868621357399 | 2025-04-16T18:18:40 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -48.006958 | [
[
0.24330033,
-0.05379525,
0.18129026
],
[
0.19289011,
0.0193143,
-0.19796011
],
[
1.46474366,
-0.09649725,
-0.42600221
],
[
-0.60875226,
0.8582319,
0.02937671
],
[
-0.98561846,
-1.75619211,
1.32588379
],
[
0.15064294,
1.1645487... | [
[
-0.011529392090852311,
0.0009407814066387857,
0.005631195667113806
],
[
0.0009407814066387857,
0.0005020173928130259,
0.006366814655494441
],
[
0.005631195667113806,
0.006366814655494441,
-0.0043372882051731405
]
] | false | null | null | null | null | null | 4.133438 | 1.257333 | null | CO_1174695623846755200520241 | 11746956238467552005202416477042053750746381177979097010668616184940430930517779318571730541183948220668795085043479066910173382407519231388693193086894653 | 2972779722958695142208423519216634163192267204385334120835404753073558554117903386574427337167150538839611502027805913242056915110084551080854229243808197 | [
[
8.344278752014484,
0,
0
],
[
4.458148233916948,
7.360873771908751,
0
],
[
4.382141076872489,
2.5803436155704,
14.34895579903292
]
] | [
[
13.1132861592225,
7.0666775382235505,
5.275669490932893
],
[
4.193092183198885,
2.681366592408793,
8.67234145016927
],
[
12.361184836150123,
7.541141619513326,
12.10115327267537
],
[
4.048408497951624,
2.4543394395076827,
1.7066426522497344
],
[
... | [
true,
true,
true
] | Br12Cs4Na2Te2 | Br6Cs2NaTe | A6B2CD | [
"Br",
"Cs",
"Na",
"Te"
] | [
0.6,
0.2,
0.1,
0.1
] | [
55,
55,
55,
55,
11,
11,
52,
52,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 20 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm004924691_ABC2D6_394_spg166_3_0_rattled-500-subsampled_rq0v8a__file_ix_8626"
] | 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 AL... |
PO_1002729227237886184631270 | 10027292272378861846312707813901607783737522105082622658073689042138373571686729692580422294621530074850112454951101869679123668224021006779452923715138466 | 2025-04-16T21:12:08 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -37.609787 | [
[
0.34082941,
-3.3951096,
3.44380298
],
[
4.20718703,
-1.69101838,
-3.74732514
],
[
-2.06611257,
1.39639261,
1.26521249
],
[
1.06186067,
0.96025647,
0.00197497
],
[
0.20196018,
0.06559633,
0.55020321
],
[
1.13915478,
-0.08953276... | [
[
-0.023682604356724365,
0.014053553099381241,
0.005561312735016037
],
[
0.014053553099381241,
-0.050723647801963985,
-0.009758975113613143
],
[
0.005561312735016037,
-0.009758975113613143,
-0.03032669944699271
]
] | false | null | null | null | null | null | 6.597602 | 3.098482 | null | CO_7798505931014967395250926 | 7798505931014967395250926231950495895952466783007230398501922493835690557243551026916449761677449637380613257677423041131184499871106711144994894444744611 | 4935207001909565457028806638582134014485923321633951537409826652387630067057290976444042203059437716504445174105298932029328127540858109690800416756104553 | [
[
8.033157701374137,
0,
0
],
[
0,
8.644115010173403,
0
],
[
0,
-3.8886357124069577,
7.06818598025449
]
] | [
[
5.379174178517151,
2.0245090939616204,
3.5698021745835407
],
[
5.683150794425785,
4.1822713861656595,
0.5836611001807287
],
[
7.28415373486889,
-2.2383949029595507,
4.174855545184602
],
[
4.531989899102829,
-0.25780631977195023,
5.042104682818321
],
... | [
true,
true,
true
] | Er3I7S | Er3I7S | A7B3C | [
"Er",
"I",
"S"
] | [
0.2727272727272727,
0.6363636363636364,
0.09090909090909091
] | [
68,
68,
68,
16,
53,
53,
53,
53,
53,
53,
53
] | 11 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm003584347_AB3C7_0_spg156_4_0_rattled-500-subsampled_qj8tk5__file_ix_30885"
] | 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 AL... |
PO_1002778749683669057397371 | 10027787496836690573973718421975744000478669403356273064432245842022776929196594933983566759414995030575242633616197484027693349894024829494076065208734684 | 2025-04-16T17:31:22 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -76.765016 | [
[
1.21750203,
0.67740008,
-0.56949306
],
[
0.31029183,
-0.10548924,
-0.81156277
],
[
0.07029342,
-0.9150317,
1.36887974
],
[
-1.85225764,
3.06877074,
4.72702149
],
[
-2.6621376,
-0.79835179,
3.91618658
],
[
1.02941785,
3.0871447... | [
[
-0.0003459834282959474,
0.0088275443552147,
-0.013472735567831351
],
[
0.0088275443552147,
-0.011574866272071868,
0.011191407384316265
],
[
-0.013472735567831351,
0.011191407384316265,
-0.0313113142076377
]
] | false | null | null | null | null | null | 22.631802 | 3.755815 | null | CO_5230050936590656456169226 | 5230050936590656456169226548062794607178025014481162208158282702327716449357498047746009707101590548236545959985240774258274365410821412894598557046890969 | 537552775792928388818283943832704732021227410008281183812840782825207419022621142073063682415129021539495569212024394340642928837848197331354855656400952 | [
[
6.5945860225348305,
0,
0
],
[
0,
8.743370412698463,
0
],
[
0,
0,
17.92537592541011
]
] | [
[
2.5579245783676323,
1.8154283609253714,
2.4137269426028536
],
[
5.981376748236008,
6.398653878515951,
6.566345990440756
],
[
3.6216491870293974,
6.979540110268685,
15.090468220067185
],
[
1.1494974640877165,
2.1047258948436713,
11.502674481224316
],
... | [
true,
true,
true
] | Au8La8Mg16 | AuLaMg2 | A2BC | [
"Au",
"La",
"Mg"
] | [
0.25,
0.25,
0.5
] | [
57,
57,
57,
57,
57,
57,
57,
57,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm005691884_ABC2_547_spg62_3_0_rattled-500-subsampled_brla1y__file_ix_9198"
] | 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 AL... |
PO_1002895599128845480366877 | 10028955991288454803668770187292209783021598360451389802798776631187731534924833431372848966911588048054057763212182520447571153193057640839121521732512354 | 2025-04-16T15:43:53 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -69.090224 | [
[
-0.09341786,
1.52816092,
0.57569521
],
[
-0.06684404,
-3.46999823,
0.71861794
],
[
2.93655073,
-24.13838998,
-5.89013306
],
[
1.47146131,
2.74000604,
-3.46838067
],
[
-0.02144019,
-0.11604522,
10.56907614
],
[
-0.06717795,
2.2... | [
[
-0.03408197419129386,
0.01179720825071223,
0.041021464981921184
],
[
0.01179720825071223,
-0.22773821788000467,
-0.006212895585774859
],
[
0.041021464981921184,
-0.006212895585774859,
-0.15337199581485741
]
] | false | null | null | null | null | null | 25.01957 | 7.770692 | null | CO_1285852638246122108164638 | 12858526382461221081646382326350165027917308952876957239828755731746166477170394641749540039585227003701898257939960326720245692143645000293465727178115722 | 3249227628785667114267434701725837802784056515531954195373091362004042922400468645053179988457468092904939344728362146844608921393250707843832797681822413 | [
[
21.457848699930242,
0.0569958665339067,
0.0318486978826067
],
[
10.541143589589854,
2.904336898355316,
0.015476446255905
],
[
21.374008610537572,
2.942691305676403,
5.14375417230106
]
] | [
[
21.96470470627139,
2.968838580923019,
4.9258117218552355
],
[
7.180962056906475,
1.5341634048004895,
0.42922242492391177
],
[
32.15598399504529,
2.234812686946313,
2.9242411809777877
],
[
19.13269124557255,
2.5470178567736945,
3.7673358741073155
],
[... | [
true,
true,
true
] | Cd8Mo4Os4 | Cd2MoOs | A2BC | [
"Cd",
"Mo",
"Os"
] | [
0.5,
0.25,
0.25
] | [
48,
48,
48,
48,
48,
48,
48,
48,
42,
42,
42,
42,
76,
76,
76,
76
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm004265121_ABC2_19_spg166_0_0_rattled-500-subsampled_5ggonu__file_ix_35299"
] | 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 AL... |
PO_1002840904115864337095262 | 10028409041158643370952624783506109977158386889543183493344091552018139592400456565975123258852120098132809378825689940839954519923491115675134582421744646 | 2025-04-16T15:44:29 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -79.299824 | [
[
13.20452137,
-13.18659785,
-1.688428
],
[
6.92772501,
8.28683648,
0.58840936
],
[
0.15684111,
-0.60164543,
2.75466358
],
[
1.56916316,
0.0560297,
-3.32309681
],
[
-0.34880433,
3.53828705,
-4.10167137
],
[
-5.11071482,
-0.01249... | [
[
-0.22401943011800066,
0.037659801414323575,
-0.01182433926700324
],
[
0.037659801414323575,
-0.05512661100740487,
-0.017680141965781455
],
[
-0.01182433926700324,
-0.017680141965781455,
-0.10872497609721705
]
] | false | null | null | null | null | null | 18.73757 | 8.034753 | null | CO_2365159803708544712446524 | 2365159803708544712446524739186567662436698690641092334431810114048431953305483802709951005824303755349337504802714892777539486917456437509813017762088982 | 9408458867553673266489589187079115285018888941485758060303716748325173490326857264902250375338753655419568859558636316019384108057778987435798021028861929 | [
[
3.5655106085764983,
0,
0
],
[
0,
7.073418716235093,
1.0692638250541064
],
[
0,
-1.6654467594924656,
9.602106323527094
]
] | [
[
1.8226769554987365,
5.003188215877664,
8.37450059593942
],
[
0.42503732748108664,
0.15987538371295107,
3.012440663986265
],
[
0.85722980290681,
4.820515480472804,
1.5323906503574916
],
[
2.983075113234176,
0.4140934036007169,
9.861694640811217
],
[
... | [
true,
true,
true
] | Er2Ho2N6Ti2 | ErHoN3Ti | A3BCD | [
"Er",
"Ho",
"N",
"Ti"
] | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] | [
67,
67,
68,
68,
22,
22,
7,
7,
7,
7,
7,
7
] | 12 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm005038339_ABCD3_380_spg11_4_0_rattled-500-subsampled_ry76cj__file_ix_22234"
] | 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 AL... |
PO_1002890765082939151640858 | 10028907650829391516408583299117320687848262890889221792669167182773209227302157347529788497338750832426137434120685829637198839660150664073968365856969422 | 2025-04-16T18:30:57 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -57.332098 | [
[
-0.299991,
-7.58955726,
0.07612425
],
[
0.20568626,
0.18531401,
0.47608022
],
[
1.16544639,
0.06293872,
-4.02128536
],
[
-0.30221564,
-0.47344449,
0.87885885
],
[
-3.94309646,
-4.27551553,
-1.89327489
],
[
-0.5269109,
0.017762... | [
[
0.09062715700938033,
-0.012832726384893708,
0.00664977361527107
],
[
-0.012832726384893708,
-0.010117183417584918,
0.001073165004206258
],
[
0.00664977361527107,
0.001073165004206258,
0.08107659028574436
]
] | false | null | null | null | null | null | 8.366453 | 3.300112 | null | CO_5963187564668446296507171 | 5963187564668446296507171841706841689707594869910682492821409574891565270530179736077841485595170387717338801496172688101362878705868200062222690917362732 | 12110798471962591146028557324563300195682007533945046221469344583517321789395351792621645694731995833863024787876070546807725803342897530868119038485098304 | [
[
5.0441277722652895,
0,
0
],
[
4.893553124585875,
8.748460800141086,
0
],
[
4.966644623747149,
2.7440034553727166,
7.728921467774681
]
] | [
[
9.856555389859881,
2.832682026461352,
7.289051023438849
],
[
7.78262264036281,
1.9323056748821323,
3.8157597588001524
],
[
7.020987865137071,
4.203158971701086,
0.3518384168589563
],
[
9.952417414639724,
5.836711651485546,
4.268173737606903
],
[
... | [
true,
true,
true
] | Cd4Pt4W4 | CdPtW | ABC | [
"Cd",
"Pt",
"W"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
48,
48,
48,
48,
78,
78,
78,
78,
74,
74,
74,
74
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm003810405_ABC_0_spg216_1_0_rattled-500-subsampled_zdnlr9__file_ix_7428"
] | 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 AL... |
PO_1002921199894897737322619 | 10029211998948977373226198756659375290955429364808684085016834045063279233625788424796853319085566570213027900878554851659850213218620703215086016137397824 | 2025-04-16T18:29:07 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -19.986626 | [
[
0.28280794,
-0.32966119,
-0.35120681
],
[
-0.70629429,
-0.61130369,
-2.43305467
],
[
0.20411505,
0.44760128,
-0.12087544
],
[
0.16917122,
0.07909579,
0.56949863
],
[
-0.35442115,
-0.20416479,
-0.15094431
],
[
-1.39900795,
3.06... | [
[
-0.00326809469194821,
0.003045768157922181,
-0.008525655859451673
],
[
0.003045768157922181,
0.011151830471149015,
0.0042526704993347516
],
[
-0.008525655859451673,
0.0042526704993347516,
0.0029932994014139095
]
] | false | null | null | null | null | null | 4.12152 | 1.641121 | null | CO_8364157795589308669654919 | 8364157795589308669654919422258301632319296204372192810316399341732338381058890537038387772041348106087129703456174195709995915972036431367676805456441886 | 12645958634855671492492129571214927995356066527158261225228434132943592228645361731952286208500488725216691537797900622799287654925166290768634881855105736 | [
[
10.694856648380489,
0,
0
],
[
0,
5.556001364729401,
0
],
[
0,
0,
5.525572768858328
]
] | [
[
0.11098387149691882,
0.6038647450969917,
0.700182264938854
],
[
5.495549401371354,
0.30102013565088115,
5.454748064465452
],
[
9.933751269870486,
3.1495368327459605,
0.20836784869416689
],
[
10.049183741220691,
4.867771178777394,
3.0365790667147357
],
... | [
true,
true,
true
] | Au2Hg6Ta2 | AuHg3Ta | A3BC | [
"Au",
"Hg",
"Ta"
] | [
0.2,
0.6,
0.2
] | [
73,
73,
80,
80,
80,
80,
80,
80,
79,
79
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm002609043_ABC3_0_spg221_1_0_rattled-500-subsampled_8g56yr__file_ix_9176"
] | 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 AL... |
PO_1002988510465948195060354 | 1002988510465948195060354618601541803702800571311348689573511674530733502338266323932391130461353116498227555170427535706404224025543942296723166811134794 | 2025-04-16T17:55:11 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -63.423921 | [
[
3.14122032,
2.00920144,
1.89919049
],
[
0.99052459,
1.52486047,
-0.25222839
],
[
-1.88857138,
-1.83645591,
1.87168143
],
[
-3.67686997,
2.37318907,
2.0056756
],
[
-1.39756411,
3.23707485,
-2.61049462
],
[
-8.62212561,
-6.52058... | [
[
-0.05708528533784982,
-0.029544258829194873,
-0.007341656635912385
],
[
-0.029544258829194873,
-0.07018681788269421,
0.003517857333472832
],
[
-0.007341656635912385,
0.003517857333472832,
0.008338305656544505
]
] | false | null | null | null | null | null | 11.13985 | 3.896823 | null | CO_5753335883190331346194719 | 5753335883190331346194719407543301151402772342595060276510854957377917938139706006694396255846526385594235488224956150688937042115767939860030452416073913 | 5515990621734577199250613636263726354086068070049637404376802874559411733117805330720382138720339915822436626009904254089892071428405648507035599221628834 | [
[
5.253539419471085,
0,
0
],
[
5.115661013389255,
8.464306505600044,
0
],
[
5.524004086912206,
3.144662496577435,
8.868978046418242
]
] | [
[
2.320841376483134,
0.9016678471956415,
1.0447262892443239
],
[
4.632766537199469,
2.435738406603662,
6.059500103482746
],
[
5.107533418739799,
6.545709213893162,
0.8858845577387188
],
[
8.121435935650254,
6.700626175174515,
4.942427164688756
],
[
... | [
true,
true,
true
] | Rh4Sm4Tb4Zn4 | RhSmTbZn | ABCD | [
"Rh",
"Sm",
"Tb",
"Zn"
] | [
0.25,
0.25,
0.25,
0.25
] | [
65,
65,
65,
65,
62,
62,
62,
62,
30,
30,
30,
30,
45,
45,
45,
45
] | 16 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm001370409_ABCD_1_spg216_2_0_rattled-500-subsampled_6d0iju__file_ix_16382"
] | 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 AL... |
PO_1002987497704362680265773 | 10029874977043626802657732877951669187694700621311141375618610746947708566116335894166751959661935122484875482538744941382722134674414791208674457988068872 | 2025-04-16T19:57:32 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -66.671002 | [
[
-0.33054423,
0.58410882,
1.35098688
],
[
0.29273858,
0.70764844,
0.76129442
],
[
-2.07813995,
-3.82778758,
-4.86350484
],
[
0.10473209,
0.08578672,
-0.12482205
],
[
-0.2384563,
-0.0716379,
0.30633412
],
[
-0.95824192,
-1.37472... | [
[
0.0021192765241478677,
-0.003084456305155942,
-0.00613178361390305
],
[
-0.003084456305155942,
-0.013683851321618286,
-0.014619977323913277
],
[
-0.00613178361390305,
-0.014619977323913277,
-0.0286324364645229
]
] | false | null | null | null | null | null | 6.528729 | 2.215396 | null | CO_5926115336148184689185414 | 5926115336148184689185414858719339223792151070526178000209883102195473019638078827612754216456416484584170818227770137390808088122747746671176651407299241 | 6931529479361353885048435692993764670462638321705128289736868515588095906136014600921802125381047264576133636062914432142417829168421119856724943698805493 | [
[
7.196415394057401,
0,
0
],
[
0,
7.407146063755849,
0
],
[
0,
0,
8.270293315749376
]
] | [
[
1.4668562719579943,
0.7254685462604037,
5.675782150915392
],
[
2.0169320728205924,
4.8121309585086856,
6.0846210007156225
],
[
6.004956778992777,
2.2936445585674385,
6.950682535672071
],
[
5.325571563181214,
6.118214796408477,
5.593240777658003
],
[
... | [
true,
true,
true
] | Mn4Sc4Tl8 | MnScTl2 | A2BC | [
"Mn",
"Sc",
"Tl"
] | [
0.25,
0.25,
0.5
] | [
21,
21,
21,
21,
25,
25,
25,
25,
81,
81,
81,
81,
81,
81,
81,
81
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm003826393_ABC2_6852_spg99_0_0_rattled-500-subsampled_lu9yhy__file_ix_9273"
] | 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 AL... |
PO_1002918127619754900495383 | 10029181276197549004953834310112625348489676311909529496014808264528283001621778035592701448754819928300165397807339715349224784298812362509750353269213470 | 2025-04-16T17:31:20 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -24.972434 | [
[
0.33688957,
-0.03375106,
-0.17798147
],
[
-0.13908541,
-0.2890792,
-0.06542075
],
[
-1.36691432,
-0.63240973,
-0.24607688
],
[
0.13334623,
-0.97043664,
-0.05454203
],
[
-0.03351026,
-0.09162128,
0.00133109
],
[
-0.47386778,
0.... | [
[
-0.00017642740901989824,
0.0016963930472552308,
-0.0038787168900873276
],
[
0.0016963930472552308,
0.0075373509157624086,
-0.0018318819329260307
],
[
-0.0038787168900873276,
-0.0018318819329260307,
0.014032780168002813
]
] | false | null | null | null | null | null | 1.52609 | 0.758561 | null | CO_9105493972947065198190816 | 9105493972947065198190816477229871275785675665416163638182923997396638896852984703283238330878217076739708443393329826297192380856670005925660113440293480 | 9132774286747064026897942044918633445204463386307086052605389174587261978144900419526744177210414236180333845674296965408977406495455911411434488650459149 | [
[
9.172290851817179,
-0.9194091500928976,
1.3811285520912842
],
[
2.25508596603768,
9.85504136142553,
1.2140047416167417
],
[
4.180054926183223,
2.7359755701177515,
11.122968409229584
]
] | [
[
8.233863781757844,
6.32823721572651,
11.88641477127982
],
[
7.27257059303492,
6.248745831657787,
1.9291349515546863
],
[
11.552289805661726,
8.536965492056629,
9.14948515050641
],
[
4.265798307893015,
3.728983231531024,
4.729628321452762
],
[
5.0... | [
true,
true,
true
] | Ga2Hg2I8Li2 | GaHgI4Li | A4BCD | [
"Ga",
"Hg",
"I",
"Li"
] | [
0.14285714285714285,
0.14285714285714285,
0.5714285714285714,
0.14285714285714285
] | [
3,
3,
31,
31,
80,
80,
53,
53,
53,
53,
53,
53,
53,
53
] | 14 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm005048340_ABCD4_680_spg12_1_0_rattled-500-subsampled_webz30__file_ix_11538"
] | 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 AL... |
PO_1002950619843948249390906 | 10029506198439482493909063759895625989113476577627883522468396135672851031771809914416623235080884900710163139475293462252417526140737381793486363766637666 | 2025-04-17T18:48:22 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -33.941802 | [
[
3.20708917,
0.41767564,
2.88131488
],
[
-1.07267968,
-2.46454566,
-0.090708
],
[
0.2759388,
-1.28646894,
0.41598981
],
[
-3.78573351,
0.72983426,
-4.55358311
],
[
2.32750313,
-3.85501304,
1.94127829
],
[
1.7915773,
1.88835685,... | [
[
-0.07915575966067674,
0.0253905815856229,
0.0023947024068321746
],
[
0.0253905815856229,
-0.024180265687971277,
0.021220202113562136
],
[
0.0023947024068321746,
0.021220202113562136,
-0.03296906078533636
]
] | false | null | null | null | null | null | 5.966536 | 3.328696 | null | CO_2704554901335320597221726 | 2704554901335320597221726261044980792599421937190518036563681233590181790756472186114037517739654074606021644144379744458233126366353731912475326690379420 | 6911557977060239184605185060587695606679407429941847576190543340587928092020264716358720083839251820878098419088622895160077709764933028840457149270969674 | [
[
9.71713295829244,
0,
0
],
[
0,
4.863947668886222,
0
],
[
0,
0,
4.992713999999759
]
] | [
[
9.264834578426546,
4.349378067767124,
4.959979509031432
],
[
4.816822224489501,
0.14916876458213188,
0.25399544229389853
],
[
2.025512259315098,
2.589145792363638,
2.4511083050268994
],
[
7.3140148368179005,
2.939760431812291,
3.335676416284433
],
[
... | [
true,
true,
true
] | Na2P6Sb2 | NaP3Sb | A3BC | [
"Na",
"P",
"Sb"
] | [
0.2,
0.6,
0.2
] | [
11,
11,
51,
51,
15,
15,
15,
15,
15,
15
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm002543592_ABC3_0_spg221_4_0_rattled-500-subsampled_yvfx8i__file_ix_39789"
] | 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 AL... |
PO_1002982178944982795546633 | 10029821789449827955466331119228089538779624480724286696589912422237158843206404764345586614183899915674485971696899947133010655782168954371763649748673862 | 2025-04-16T18:03:13 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -64.392343 | [
[
-7.38426035,
-4.02093477,
0.68152175
],
[
-4.58164812,
-1.20016803,
-2.44470655
],
[
3.38982945,
2.10214393,
5.98895279
],
[
1.74488979,
0.820791,
1.95956936
],
[
1.49948638,
1.07691185,
-0.77920457
],
[
0.7526203,
-0.19272318... | [
[
-0.05881831220514586,
-0.017432663997464817,
-0.0322403683990893
],
[
-0.017432663997464817,
-0.03280989431349465,
-0.0028125281485820073
],
[
-0.0322403683990893,
-0.0028125281485820073,
-0.04882850282195305
]
] | false | null | null | null | null | null | 8.43562 | 3.895083 | null | CO_1172743750435160707512659 | 1172743750435160707512659128126982406714106270273636601629629520706116774359534703684293104158876823327144267236247629940968150567054079579049560713337814 | 13389051421089205949768842464468476832002341065525930448617949148182443745265692344743155347821722386506508422590890175172555297250465390494965686732376851 | [
[
7.942398599975859,
-0.0251452511089892,
-0.0071985821748034
],
[
-3.9507007597934503,
6.968560060280643,
0.0078090551621292
],
[
-1.7919493792940364,
-1.0903622874581653,
8.162787517775927
]
] | [
[
2.9459521329516294,
1.6031304475636772,
0.6245209483757267
],
[
1.476349090041735,
4.087481510699037,
0.8505544637185519
],
[
6.526192701823109,
1.222627310077893,
1.2319091902944677
],
[
5.07800645431873,
3.7916967692185217,
1.069184113994713
],
[
... | [
true,
true,
true
] | H4Br4I4Pa4 | BrHIPa | ABCD | [
"Br",
"H",
"I",
"Pa"
] | [
0.25,
0.25,
0.25,
0.25
] | [
91,
91,
91,
91,
1,
1,
1,
1,
53,
53,
53,
53,
35,
35,
35,
35
] | 16 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm005189502_ABCD_1534_spg160_3_0_rattled-500-subsampled_ytrf31__file_ix_262"
] | 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 AL... |
PO_1002959045151317075328866 | 10029590451513170753288669573845130558538336197454721561300249579278022188955686682634420015001149038231827866210128024402430857252720492124658776216081785 | 2025-04-16T17:29:14 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -126.95528 | [
[
-0.00935721,
1.26453171,
-0.05314978
],
[
-0.6590086,
-0.87389222,
0.22462422
],
[
1.61838341,
4.05184218,
-2.59267061
],
[
-0.57588402,
-2.80447118,
1.44475091
],
[
2.77090683,
2.18243824,
-1.63142965
],
[
4.98481446,
-4.7353... | [
[
0.1217661530678104,
-0.02534113583540315,
0.00009409791220441205
],
[
-0.02534113583540315,
0.04798063082559244,
0.019755597625182874
],
[
0.00009409791220441205,
0.019755597625182874,
0.12591870152821544
]
] | false | null | null | null | null | null | 7.721277 | 3.380423 | null | CO_7197930618863722822470790 | 7197930618863722822470790007213800979085589582916441814981200643519374438639964997535129638179825055685973639254055780107146217820799218956005548854706230 | 7992062270674807344270010280559568680893278121716498307885699313320049294525235648989792980764815778534417685176318055548706728261979863371554871224465473 | [
[
8.01020607476964,
0,
0
],
[
-1.9505761317479458,
7.369318880859918,
0.3909164277749816
],
[
0,
-2.1777602226796025,
6.626572872404128
]
] | [
[
2.0424120760492364,
4.416140764529862,
3.4414981282347403
],
[
0.632034471152466,
0.9588748794305608,
3.738562322610267
],
[
5.471514426677903,
3.0116289660259508,
3.081311470670686
],
[
4.248124129592373,
0.7527146432184069,
3.7816467161266547
],
[
... | [
true,
true,
true
] | C8Ce4Mo4Sm2 | C4Ce2Mo2Sm | A4B2C2D | [
"C",
"Ce",
"Mo",
"Sm"
] | [
0.4444444444444444,
0.2222222222222222,
0.2222222222222222,
0.1111111111111111
] | [
58,
58,
58,
58,
62,
62,
42,
42,
42,
42,
6,
6,
6,
6,
6,
6,
6,
6
] | 18 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm004560534_AB2C2D4_134_spg12_0_0_rattled-500-subsampled_6ll4xh__file_ix_19202"
] | 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 AL... |
PO_1003079252757812924898706 | 10030792527578129248987065537111656606377792663508412213612250031397101960169319503930222212052639792292006558827771790702124525780384878131891894762655593 | 2025-04-16T17:33:30 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -45.894793 | [
[
0.45926086,
-4.07673863,
0.3378038
],
[
-5.71216829,
-0.48819122,
3.74717146
],
[
1.45667446,
6.80608334,
-5.54710835
],
[
0.05764013,
-7.39774704,
4.8527046
],
[
-0.23807406,
2.27127063,
-1.25561139
],
[
6.34645187,
1.2032173... | [
[
-0.0866090320496081,
-0.011998674921620727,
0.0479441680884375
],
[
-0.011998674921620727,
-0.06488078540810026,
0.05143209232690859
],
[
0.0479441680884375,
0.05143209232690859,
-0.000941703480385725
]
] | false | null | null | null | null | null | 8.900285 | 5.476642 | null | CO_9321925920686180282935428 | 9321925920686180282935428480637130808305112577858317571372052790815585666541129610010259137189325986463497338528575274556515910551408072370523946634659291 | 8238789322182203908126139174277181700371335494551944499651681437070865968216917657976450073277641694387588878283401628877296097533547291444323579977581743 | [
[
7.0537798023149225,
0,
-0.675546886871299
],
[
0,
5.0857156479992005,
0
],
[
-0.9385250030950841,
0,
7.307006634126233
]
] | [
[
0.08961807739833383,
0.8927872405811086,
6.368639030881931
],
[
0.5180285195550283,
2.4897083527437864,
1.5473424080979532
],
[
4.26882756549429,
4.540375085115249,
0.5806867310167356
],
[
4.019260671323615,
3.1751179384100254,
1.594843967054418
],
[... | [
true,
true,
true
] | Co4Hg4Mn4 | CoHgMn | ABC | [
"Co",
"Hg",
"Mn"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
25,
25,
25,
25,
27,
27,
27,
27,
80,
80,
80,
80
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm002100267_ABC_220_spg8_4_0_rattled-500-subsampled_tm3m5q__file_ix_27410"
] | 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 AL... |
PO_1003173024421101945871903 | 1003173024421101945871903957089438581559593359206269727837030727558972430112633851328155772308895077910537093211373837605545781487552477572523962994093269 | 2025-04-16T18:04:10 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -43.468735 | [
[
0.4019871,
-3.66230763,
0.60918107
],
[
-13.0615692,
0.38770117,
5.31030244
],
[
-1.80167772,
3.92088423,
2.46379037
],
[
2.49120109,
-0.25035728,
1.2271967
],
[
13.89117886,
1.88448905,
-3.9058677
],
[
2.36769481,
-2.70335416... | [
[
-0.22477181056991244,
0.052093995475558,
0.05744005514451208
],
[
0.052093995475558,
-0.09349304724294727,
-0.036322852255790454
],
[
0.05744005514451208,
-0.036322852255790454,
-0.14143593538198757
]
] | false | null | null | null | null | null | 14.552386 | 6.603505 | null | CO_1897606640789335315371300 | 1897606640789335315371300049286514714420064653834931847354001144815254971149109565889576310959357689319579921185206490767913596439921496771713612820788296 | 5030380531318542253481521395814349507910247106542364541646505087520342737611157040365960197473344558028069941985457283247933461706101540913283666840869872 | [
[
0,
4.335922901049744,
6.521254719235868
],
[
2.2848563547038228,
0,
6.342533017398733
],
[
2.37679412912301,
4.599438167215655,
0
]
] | [
[
2.981348859909563,
4.581118993902981,
4.905194402435289
],
[
2.7831031242074507,
4.372659614292365,
7.481908453014826
],
[
3.9694211521046454,
6.366602021428492,
10.578779859654698
],
[
3.634995602762563,
6.9313539438421214,
7.83098135327208
],
[
... | [
true,
true,
true
] | Al6Co4 | Al3Co2 | A3B2 | [
"Al",
"Co"
] | [
0.6,
0.4
] | [
13,
13,
13,
13,
13,
13,
27,
27,
27,
27
] | 10 | 2 | 3 | [
1,
1,
1
] | [
"OMat24__agm005507213_A2B3_55_spg43_1_0_rattled-500-subsampled_3gtgos__file_ix_13968"
] | 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 AL... |
PO_1003180317204612373489545 | 10031803172046123734895458441188071853677643050930260778347728338212524671346919825175187904185795664455320595547446466476012853720054003092008258489165092 | 2025-04-16T21:22:14 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -71.566276 | [
[
-0.42757019,
-0.63435027,
0.31755641
],
[
-1.75629707,
1.69853524,
0.75538914
],
[
-0.57467236,
-1.32261718,
6.30990337
],
[
0.69218822,
3.53255455,
-0.34906561
],
[
0.1595445,
-0.11263396,
-21.56878223
],
[
0.04877982,
-0.938... | [
[
-0.02004320843476385,
-0.013190573583234251,
-0.03264936200596942
],
[
-0.013190573583234251,
-0.07339887754152905,
0.021359425915173112
],
[
-0.03264936200596942,
0.021359425915173112,
-0.1880351632515845
]
] | false | null | null | null | null | null | 21.569666 | 6.514917 | null | CO_3288977995318619959161740 | 3288977995318619959161740694604811610607294207101516489378344803879954018256606072024800899842625897970187709395345081560173682483294308344341891196959125 | 2662966973040260485917035328382976303902031862519899402049192528415732514756612865435026728725360687153738081820933784484040092066883503772974236626621745 | [
[
8.801860004942792,
0,
0
],
[
2.155675021752804,
3.9054114317266895,
0
],
[
4.880224533137961,
2.4893716060312285,
7.166902532145904
]
] | [
[
4.474196371623624,
2.7871912621228443,
2.4452662068060778
],
[
6.8315747233897355,
3.959641277098701,
4.931705308624335
],
[
9.292707978161422,
2.9244934383356878,
1.4847851262624046
],
[
10.709180258235747,
3.156849846917403,
5.882465378014619
],
[
... | [
true,
true,
true
] | Ag4Mn4W4 | AgMnW | ABC | [
"Ag",
"Mn",
"W"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
25,
25,
25,
25,
47,
47,
47,
47,
74,
74,
74,
74
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm003835256_ABC_0_spg216_1_0_rattled-500-subsampled_yc8gki__file_ix_10451"
] | 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 AL... |
PO_1003188933387773286508494 | 10031889333877732865084947769754079587206860552901512150943124070252134003027136496340779163957121395034231844369290806316415722186444570568357062344688752 | 2025-04-16T15:40:54 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -55.456584 | [
[
11.82194112,
-1.0452758,
-3.52159906
],
[
-0.26845226,
0.62850319,
0.17613046
],
[
0.34095109,
-0.18480291,
-0.41006926
],
[
-1.36048189,
3.94365924,
0.14208729
],
[
-0.19719245,
1.50489279,
1.48532456
],
[
-11.19445758,
0.197... | [
[
0.012969587734730725,
0.020820020419062155,
0.04370511189336661
],
[
0.020820020419062155,
0.022254047654369568,
0.011057981170736106
],
[
0.04370511189336661,
0.011057981170736106,
0.07516044787863128
]
] | false | null | null | null | null | null | 12.379522 | 3.844588 | null | CO_1138141532262741224451920 | 11381415322627412244519209436871972166113921345371089835740108573404555759393213497483153390341219517467894797920313953117038722577048637343434713179049940 | 11070234329347535842773083720222601175638396615781561455969868352271327366585553030758588652066173608349245278926206791113590300753575553733663519631867517 | [
[
6.111324383986736,
0,
0
],
[
0,
13.959874932125095,
0
],
[
1.4340522856440858,
0,
2.383478179967491
]
] | [
[
7.384708628782903,
5.940024422113517,
2.274379294086026
],
[
3.1948376043105724,
9.485207947348698,
1.1877753289628115
],
[
1.6980148753939706,
4.214660490206377,
0.5886012412545687
],
[
1.9330655790039595,
13.558737736057118,
2.146537508099845
],
[
... | [
true,
true,
true
] | Ni10Rh2 | Ni5Rh | A5B | [
"Ni",
"Rh"
] | [
0.8333333333333334,
0.16666666666666666
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
45,
45
] | 12 | 2 | 3 | [
1,
1,
1
] | [
"OMat24__agm003198313_AB5_31_spg164_3_0_rattled-500-subsampled_cn9p1k__file_ix_8116"
] | 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 AL... |
PO_1003105185469230844239868 | 10031051854692308442398684778191338109196430586297867672789957186657784515851965114430110315160420673246918094447902462640554618053653083059803790426182521 | 2025-04-16T21:21:56 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -55.378565 | [
[
1.82615301,
4.11188738,
3.35347679
],
[
1.26648263,
1.04098297,
-1.65372064
],
[
-0.00786219,
0.26719391,
-4.86049268
],
[
0.77597552,
0.27832493,
-2.47875071
],
[
-1.59730114,
-1.00092468,
-0.25376199
],
[
0.02588749,
0.32933... | [
[
-0.009593536368247073,
-0.01326735667219143,
0.01632159924537079
],
[
-0.01326735667219143,
-0.035800573479445444,
0.007443479492320402
],
[
0.01632159924537079,
0.007443479492320402,
-0.03860125521561974
]
] | false | null | null | null | null | null | 5.61144 | 2.277298 | null | CO_9914899186007640583747841 | 9914899186007640583747841910644353892359750283913517131089407117752744590985764697608420370569078833853851559605977428384166410910127297088748274137420404 | 11181430877530315985163999854577560492190272747615667452092557327148005595428577298932320221764823854899298734348884708544498234179224399420793969548650647 | [
[
6.2502259759084104,
0,
0
],
[
0,
7.524015498166117,
0
],
[
0,
0,
7.747736920877367
]
] | [
[
2.766395198960699,
4.848804931271733,
1.1369357098107769
],
[
3.004556354752925,
0.903297567833287,
2.7407802024658463
],
[
3.546540701367227,
6.451806222035178,
5.566732341075805
],
[
2.8326514117197314,
2.343988110505525,
6.582250408485227
],
[
... | [
true,
true,
true
] | H10Ba4Rh2Sr2 | Ba2H5RhSr | A5B2CD | [
"Ba",
"H",
"Rh",
"Sr"
] | [
0.2222222222222222,
0.5555555555555556,
0.1111111111111111,
0.1111111111111111
] | [
56,
56,
56,
56,
38,
38,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
45,
45
] | 18 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm005146667_ABC2D5_244_spg127_2_0_rattled-500-subsampled_zitgnq__file_ix_33396"
] | 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 AL... |
PO_1003101014120816464213489 | 1003101014120816464213489078797742143529332176408375868336525267460837057748579008150616534054392358096353489528595166357144576116359981799276422751701831 | 2025-04-16T20:53:47 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -60.972202 | [
[
0.49445794,
-1.46159108,
0.09560105
],
[
14.93819105,
-9.39580734,
-7.24737053
],
[
0.69297435,
-2.16824417,
0.23453193
],
[
-0.09575567,
2.45981779,
-0.60943283
],
[
0.18430815,
2.61118506,
-1.42329936
],
[
6.10220957,
0.8792... | [
[
-0.04854969515231114,
0.05696210147195278,
0.06752532285796291
],
[
0.05696210147195278,
0.042032981155581725,
0.0026522320260036094
],
[
0.06752532285796291,
0.0026522320260036094,
0.028192560553933158
]
] | false | null | null | null | null | null | 19.474138 | 6.074339 | null | CO_4202771798642810824641217 | 4202771798642810824641217063420647639114047070798919397848506723270046413049306227222033705471793731900111863569309360141573942964498489260250784826990650 | 4006328881781968664192068226800945293675849963762126643670654609781643921575552154119282571383023111656221727697991993442902082269264669512949558763444876 | [
[
3.3161665581586828,
0.0071910199306075,
0.061943181610797
],
[
1.7079500171966473,
5.926262743354946,
0.0771130896829289
],
[
1.3359243915596442,
0.233233613747386,
10.438670337914429
]
] | [
[
3.6260116374105857,
3.5248033084950583,
5.65358809558901
],
[
3.668229610956635,
3.5013330280839363,
2.382566481114782
],
[
4.2700969905773025,
3.8858696529475947,
8.88422011942971
],
[
1.181156505599936,
0.3009787119138707,
7.767062050568451
],
[
... | [
true,
true,
true
] | BMn2Na3O6 | BMn2Na3O6 | A6B3C2D | [
"B",
"Mn",
"Na",
"O"
] | [
0.08333333333333333,
0.16666666666666666,
0.25,
0.5
] | [
11,
11,
11,
25,
25,
5,
8,
8,
8,
8,
8,
8
] | 12 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm003283761_AB2C3D6_36_spg2_1_0_rattled-500-subsampled_9ovakd__file_ix_30372"
] | 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 AL... |
PO_1003240247982160157816965 | 1003240247982160157816965405246499907731090156124399025292024988795751628234841816589198712441773081535033612988194791738714220483980841954165137319773129 | 2025-04-16T21:51:46 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -56.005674 | [
[
-1.31715303,
-0.31415336,
0.04314178
],
[
0.18468292,
1.39220026,
0.52856486
],
[
0.13430362,
-0.93071793,
0.99065675
],
[
-0.20800002,
-0.11645828,
-0.37850238
],
[
1.06352993,
-1.23374425,
-2.17340914
],
[
-1.03465357,
1.508... | [
[
0.012476752044989022,
0.0015915993417297033,
-0.0010366208684100655
],
[
0.0015915993417297033,
0.014118795073108087,
-0.004434868698466031
],
[
-0.0010366208684100655,
-0.004434868698466031,
0.02580076785751585
]
] | false | null | null | null | null | null | 2.71605 | 1.485747 | null | CO_6367941046993845421705537 | 6367941046993845421705537203787619244489981037742311455161587446525517795550615225044025828867919363715813586299695102053513904561585955345411198716529282 | 9595848926839684161612692855410282306117485320276794444134915050860317011130089668596631806218617405695174899986474239880390441149517538010900289904374422 | [
[
7.989088659341927,
-0.000011591165134,
0.0013325435088638
],
[
-4.313685345888437,
7.177302028872294,
0.0014164341061522
],
[
-1.441038735379201,
-2.4094516753426505,
7.820268028225818
]
] | [
[
-2.699395876738443,
5.215847999303904,
4.002453273940779
],
[
5.407157901686225,
-0.8604463918016014,
3.444732068853636
],
[
0.7589776206538122,
2.7744376490548968,
3.5688436429584875
],
[
0.24677789553781307,
0.02003995997828356,
0.6559567728331959
],... | [
true,
true,
true
] | LiSe6Sr3Y2 | LiSe6Sr3Y2 | A6B3C2D | [
"Li",
"Se",
"Sr",
"Y"
] | [
0.08333333333333333,
0.5,
0.25,
0.16666666666666666
] | [
38,
38,
38,
3,
39,
39,
34,
34,
34,
34,
34,
34
] | 12 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm004628273_AB2C3D6_175_spg12_0_0_rattled-500-subsampled_8pqagy__file_ix_7261"
] | 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 AL... |
PO_1003201728069125354436165 | 10032017280691253544361656999208701696257174612314499621765591920970152963936138813161848687924632968728705113773871234812755308431566117658866398043661667 | 2025-04-16T20:09:21 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -69.622923 | [
[
4.03054986,
-1.4603303,
-1.48501919
],
[
-0.59800231,
-0.5594272,
-0.95289883
],
[
0.81873984,
-1.3412262,
0.27252481
],
[
0.95571111,
0.31643848,
0.32904578
],
[
1.130802,
-0.38010082,
-2.32365753
],
[
0.66258586,
1.79184404,... | [
[
-0.04751967083503208,
0.0021894079026371473,
-0.004962665255987738
],
[
0.0021894079026371473,
-0.009819533674223991,
-0.0022881334850395544
],
[
-0.004962665255987738,
-0.0022881334850395544,
-0.021667450248191764
]
] | false | null | null | null | null | null | 5.413753 | 2.756648 | null | CO_5539007617003711049525443 | 5539007617003711049525443424107529721950999186803202439471072900541605595590778633650427024421122023858268039248428084133774938802091792618787203356167256 | 7584252636669170993998320964464043693724139318076418432789963556786198584528521832576726293559548832863650743674235954664614859050202883426223944513802173 | [
[
5.52147965198482,
1.577070123978857,
1.1901190692454209
],
[
2.090337777389918,
11.445104553333817,
0.808136486981967
],
[
2.1680871101818755,
4.021503169714339,
10.294383354664223
]
] | [
[
4.820644089074702,
2.9370708387120223,
4.581502810963868
],
[
7.429890698240754,
13.440242941515564,
11.364919456190675
],
[
4.594019121706084,
14.29285332253617,
8.77352814248256
],
[
1.553037730955502,
3.1492805456611865,
1.2114021598080496
],
[
... | [
true,
true,
true
] | Dy8Ho4Nd6 | Dy4Ho2Nd3 | A4B3C2 | [
"Dy",
"Ho",
"Nd"
] | [
0.4444444444444444,
0.2222222222222222,
0.3333333333333333
] | [
60,
60,
60,
60,
60,
60,
66,
66,
66,
66,
66,
66,
66,
66,
67,
67,
67,
67
] | 18 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm003333495_A2B3C4_295_spg15_3_0_rattled-500-subsampled_ojks7r__file_ix_22339"
] | 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 AL... |
PO_1003292504271329356673612 | 10032925042713293566736125344208356411571361067963252615588985033284390579310590586148903045117039397733038130526062250601301907789256171009574682839718302 | 2025-04-16T15:42:51 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -11.633349 | [
[
0.34349792,
0.05540848,
-0.65848972
],
[
-0.10972175,
-0.29812042,
-0.25874171
],
[
-0.09915199,
-0.02246436,
-0.07980443
],
[
-0.28175517,
0.22216914,
-0.03021795
],
[
0.63640807,
0.25146607,
1.36571499
],
[
-0.07964536,
-0.0... | [
[
0.006009175315011563,
0.010857941848704325,
-0.0024601387910852734
],
[
0.010857941848704325,
-0.0007042464390952123,
-0.003621235321173899
],
[
-0.0024601387910852734,
-0.003621235321173899,
0.0077083911347010465
]
] | false | null | null | null | null | null | 4.865902 | 1.074508 | null | CO_4993170891632805728961181 | 4993170891632805728961181379811553089541344451098338967589970541835352141905902052325959830021530252720309480608470666290418981654351665764471622887508436 | 11045325817978355228827416026360284317191582101664501085084952859739153882196899818916119008656276120581832778035782027261572140747914780757420783901886108 | [
[
10.293149780194206,
0,
0
],
[
0,
5.177893185948452,
0
],
[
0,
0,
10.109706438498465
]
] | [
[
9.789655270308293,
0.3817459425566821,
0.5836334966272178
],
[
5.458743977155531,
0.5826249761755525,
0.33554228404087316
],
[
10.065079027521454,
0.05860530995692157,
5.2328021780838
],
[
5.545829218581039,
4.916926540880064,
4.6083947156605625
],
[... | [
true,
true,
true
] | Cd12Li2Na2 | Cd6LiNa | A6BC | [
"Cd",
"Li",
"Na"
] | [
0.75,
0.125,
0.125
] | [
11,
11,
3,
3,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm005741024_ABC6_19_spg123_4_0_rattled-500-subsampled_50bkr7__file_ix_24538"
] | 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 AL... |
PO_1000879334392906831776752 | 10008793343929068317767521955215318028140914618053307036897201995672473395065075911230337590695809768890571700891732235522677884107851053494927953069091454 | 2025-04-16T19:56:50 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -105.654207 | [
[
-2.00922223,
-0.07682623,
-0.79903237
],
[
0.15447587,
-1.16888372,
-0.91772523
],
[
4.07151082,
17.22419447,
-27.65117938
],
[
0.63724956,
-1.70391609,
5.46884704
],
[
-0.9992478,
-2.38567143,
4.83488551
],
[
0.70069778,
-0.6... | [
[
-0.14710656387078896,
-0.04340999104098274,
0.004994099902047454
],
[
-0.04340999104098274,
-0.2670150303693659,
0.09309146246655806
],
[
0.004994099902047454,
0.09309146246655806,
-0.2214010463795678
]
] | false | null | null | null | null | null | 32.83044 | 6.524001 | null | CO_1116680236061121968767925 | 11166802360611219687679254956902520909416577491436359786404289805659781268173606536341350745323327026234036427805866680404922576664301376039740209711118582 | 2661155001427338391503264945959916292137004121896542123075496199374787360023327060716600840066306173696704630802151335977315401536525649655547210722732770 | [
[
4.00578058744337,
0,
-0.5005444804855295
],
[
-0.0685005042605803,
3.9027595326468854,
-0.5347361927059295
],
[
0.0149109618274131,
0.0154943509431723,
15.652374306213405
]
] | [
[
2.395475195205232,
2.3809834780769776,
1.2747494533809076
],
[
1.7297878507611057,
1.6011359762217692,
13.107179458820992
],
[
1.585822011674816,
0.7682965044793016,
9.44680284161381
],
[
3.1749131274551137,
2.8882126377510096,
5.354759791021404
],
[... | [
true,
true,
true
] | Ac4O10V3 | Ac4O10V3 | A10B4C3 | [
"Ac",
"O",
"V"
] | [
0.23529411764705882,
0.5882352941176471,
0.17647058823529413
] | [
89,
89,
89,
89,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 17 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm005584290_A3B4C10_3_spg139_0_0_rattled-500-subsampled_cozg2f__file_ix_18786"
] | 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 AL... |
PO_1000832597900122825611394 | 10008325979001228256113942238087956114416593663117597617477082801392035648327937781920333863172837108168450592358727776656796419249755606586244526468887587 | 2025-04-16T16:26:57 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -63.847116 | [
[
-0.10404376,
0.98179907,
0.4313973
],
[
0.58775888,
-0.28949349,
0.91352225
],
[
-0.42038749,
4.23951721,
0.89644662
],
[
0.9421021,
2.23391809,
-0.93420347
],
[
-0.0633657,
0.07700756,
-0.58177106
],
[
0.10721521,
0.02451574,... | [
[
0.01778936390656388,
-0.0007893012752667424,
-0.0037721351045443994
],
[
-0.0007893012752667424,
0.0030835166334740216,
0.0006741664220893867
],
[
-0.0037721351045443994,
0.0006741664220893867,
0.02788968474504905
]
] | false | null | null | null | null | null | 4.86248 | 1.699087 | null | CO_9869117908345801262711954 | 9869117908345801262711954184583942217198280926536322074045812865280873612334508357102256636372602665645042527037599437679500024385187662332758323198534956 | 9647342733943075967789485152614500499800809408760156533039405347269070288930275962158145398548878440999122182600329320059633803470844181663542971523966126 | [
[
12.234082278611009,
0,
0
],
[
0,
5.928963291858286,
0
],
[
-3.0121868757732098,
-3.0555723107606987,
8.28376017104077
]
] | [
[
2.497331183312599,
2.399356899799458,
4.672595480097789
],
[
11.103756905274073,
-0.0806256153951288,
2.88067838655391
],
[
0.4221095969444142,
2.6194041397526395,
0.46521158882824376
],
[
2.7632249863483014,
5.314783898162846,
0.6242477740186254
],
... | [
true,
true,
true
] | Ac8Au4Ir2 | Ac4Au2Ir | A4B2C | [
"Ac",
"Au",
"Ir"
] | [
0.5714285714285714,
0.2857142857142857,
0.14285714285714285
] | [
89,
89,
89,
89,
89,
89,
89,
89,
77,
77,
79,
79,
79,
79
] | 14 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm001083227_AB2C4_163_spg139_0_0_rattled-500-subsampled_7wk10u__file_ix_36869"
] | 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 AL... |
PO_1000892782249068582512994 | 10008927822490685825129947854455197722932414489420323978407334464413092058900586529381611012129846767792692669916537775015996705115412669624733169875169670 | 2025-04-16T18:30:26 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -115.687865 | [
[
-0.97423429,
-0.30348996,
0.31703425
],
[
0.96941045,
0.03158718,
0.88067505
],
[
0.60715458,
1.80054168,
-0.13530269
],
[
-7.87736402,
6.20662005,
4.66379398
],
[
0.43501101,
-4.04351875,
-1.18664674
],
[
-1.72723449,
3.45266... | [
[
-0.019586440784743725,
0.0323211077934361,
0.05286650862668736
],
[
0.0323211077934361,
-0.02656865422786227,
-0.04142971684161527
],
[
0.05286650862668736,
-0.04142971684161527,
-0.12219882396126899
]
] | false | null | null | null | null | null | 44.251664 | 6.768629 | null | CO_6881426435583587655410583 | 6881426435583587655410583546572242304891702167173360103692939467113953056480321093297103897686989907774300443698327532588893373925189949171133470819405378 | 7043614767003562763695711628875383211970788295224966486501321034131712610428066658300860317979107356261571858142004383270015659283096190258999192516061070 | [
[
7.10731979005942,
0,
0
],
[
0,
5.264739342543375,
0.0352326803210835
],
[
0,
0.7184399526229176,
9.294891075147843
]
] | [
[
4.674825613697965,
2.3949119906042653,
1.790694715831198
],
[
1.1020761948819047,
1.1148673369866093,
2.469427693019296
],
[
1.2615363023227928,
4.573236596553915,
7.082110999429719
],
[
5.794013645730402,
4.366601296980283,
6.787581407737307
],
[
... | [
true,
true,
true
] | C2Fe2Li5O14P2 | C2Fe2Li5O14P2 | A14B5C2D2E2 | [
"C",
"Fe",
"Li",
"O",
"P"
] | [
0.08,
0.08,
0.2,
0.56,
0.08
] | [
3,
3,
3,
3,
3,
26,
26,
15,
15,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 25 | 5 | 3 | [
1,
1,
1
] | [
"OMat24__agm005255616_A2B2C2D5E14_5_spg6_1_0_rattled-500-subsampled_5djmit__file_ix_23568"
] | 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 AL... |
PO_1000978016369305580701116 | 10009780163693055807011168823851971149573046753788900733541671376273086611122674431325399810597514621572162314223694286373334795315474822070676052648507481 | 2025-04-17T17:45:49 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -127.361414 | [
[
1.58400561,
0.24485611,
-0.50765193
],
[
-6.92675565,
6.05931477,
-6.39772721
],
[
-1.5723363,
0.56508425,
2.18584555
],
[
-1.1868636,
-5.99320205,
1.49273548
],
[
-7.81889565,
-11.72002848,
-8.7387348
],
[
-1.00991987,
-2.287... | [
[
-0.05685130162148975,
0.02424060694732115,
-0.01647307120036588
],
[
0.02424060694732115,
-0.061444739295249615,
-0.022335319842659882
],
[
-0.01647307120036588,
-0.022335319842659882,
-0.1358082685861147
]
] | false | null | null | null | null | null | 16.578893 | 5.146378 | null | CO_9963063580099621015420687 | 996306358009962101542068761375983846577501376775163201178290696001286434251735742267380258501795422516218686338350981261117473745113971147725547334107057 | 5745229411861305292003391646918513050425365324333960163689112644562284653900083369118561776222073850813826504752617657369824197221537969066462522700815835 | [
[
7.5313713299012,
0.2517284444434776,
0.1756757763687343
],
[
3.9882276358959308,
6.802352789540308,
0.1561586701617475
],
[
3.941150032593593,
2.375118360898029,
6.267788307057842
]
] | [
[
9.490107599553662,
6.14332980307654,
4.639212302166311
],
[
6.666315764458197,
3.2336910122125273,
3.537133793223194
],
[
3.801632824115023,
2.79298404962524,
5.00977523760154
],
[
11.642312553607589,
8.976906726044678,
6.344420359821271
],
[
2.9... | [
true,
true,
true
] | Ba2O12PuTi3 | Ba2O12PuTi3 | A12B3C2D | [
"Ba",
"O",
"Pu",
"Ti"
] | [
0.1111111111111111,
0.6666666666666666,
0.05555555555555555,
0.16666666666666666
] | [
56,
56,
94,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm004492348_AB2C3D12_24_spg166_0_0_rattled-500-subsampled_so8n80__file_ix_3957"
] | 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 AL... |
PO_1000980442395814697688270 | 10009804423958146976882703916080865620226670205383227563900351023865636294786662183470354884130060031756434087871023414003119466725384436290764947809772748 | 2025-04-16T18:04:50 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -30.089218 | [
[
0.43259391,
1.67733985,
-0.45598109
],
[
0.03882801,
-0.63837613,
2.2094535
],
[
0.09501513,
-0.06008945,
0.20164702
],
[
-0.06128206,
-0.09141417,
-0.02499488
],
[
0.32642565,
0.37953279,
0.78758459
],
[
-0.12181344,
-0.74760... | [
[
-0.004694800362424562,
-0.007878839792766998,
-0.0013135209331348147
],
[
-0.007878839792766998,
-0.021767030967276488,
-0.0033648547950400854
],
[
-0.0013135209331348147,
-0.0033648547950400854,
-0.03667436359211166
]
] | false | null | null | null | null | null | 2.484517 | 1.292737 | null | CO_2050024509369951004452323 | 2050024509369951004452323628713106283552725944400211432585263654314293181053934856627636541146269395738920844497162171210854534524347719370998472021581262 | 8717792695649926725270800405118871793832412247145654396727213315424414992277818166309609654968188032446889402558444268585177302571424379310938695964045144 | [
[
3.300876207740897,
0,
0
],
[
0,
11.66750258427586,
0
],
[
0,
-5.317202490045326,
9.138449778288635
]
] | [
[
2.8811413972660582,
11.101412203448021,
0.27319656499569017
],
[
2.344795626212341,
8.7897148977069,
1.7166841190932187
],
[
0.3141335517165501,
-2.4477886500906156,
4.49559401697783
],
[
0.13183664338275738,
3.0695156281447256,
4.497644614671804
],
... | [
true,
true,
true
] | In9Sn2Tl | In9Sn2Tl | A9B2C | [
"In",
"Sn",
"Tl"
] | [
0.75,
0.16666666666666666,
0.08333333333333333
] | [
81,
49,
49,
49,
49,
49,
49,
49,
49,
49,
50,
50
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm003540949_AB2C9_9_spg191_0_0_rattled-500-subsampled_o1qdpe__file_ix_35022"
] | 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 AL... |
PO_1001113528415810002021278 | 10011135284158100020212786838114741633848766912171635520920989122279921661503020246135010649995004673383320985856799400268461470954474743457050447736725405 | 2025-04-16T18:08:56 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -55.170959 | [
[
1.24794213,
0.58264455,
-2.28936021
],
[
-0.19419369,
1.77023939,
-4.17770764
],
[
-1.61320812,
-1.86345855,
-0.0482702
],
[
-0.33371321,
1.32977845,
0.13846421
],
[
-0.74135503,
-1.11430749,
0.69833955
],
[
-0.71160566,
0.619... | [
[
0.005720597910999052,
-0.01800343021832216,
-0.00023629600824593436
],
[
-0.01800343021832216,
-0.01594337600385487,
0.013332326684641136
],
[
-0.00023629600824593436,
0.013332326684641136,
-0.05551054525161625
]
] | false | null | null | null | null | null | 4.541442 | 2.545607 | null | CO_6446169363497399103242634 | 6446169363497399103242634145256293678206380688164921175457646193141244470445616323012054866768431594664939700435438621003664561530859564026922573289866442 | 12752790024874958569361548866351434817155108437196879701068665271978676236501070725069170911082696961042213965343917184304194215181195359274619547796688252 | [
[
3.5196464702505468,
-2.041409613113827,
0
],
[
0,
3.89690532842292,
0
],
[
0,
0,
15.605277240718973
]
] | [
[
0.09149843020800245,
0.3501223402606293,
4.196752448859627
],
[
3.2420156028256812,
-1.5695512830979736,
12.654607221768327
],
[
1.8786248371200316,
1.0710753123303793,
13.86500353868418
],
[
0.5857517837259746,
2.7121429403383384,
10.328524174314369
]... | [
true,
true,
true
] | C2Ag2Sc6 | AgCSc3 | A3BC | [
"Ag",
"C",
"Sc"
] | [
0.2,
0.2,
0.6
] | [
21,
21,
21,
21,
21,
21,
47,
47,
6,
6
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm003051763_ABC3_95_spg194_2_0_rattled-500-subsampled_cd8lsx__file_ix_18139"
] | 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 AL... |
PO_1001197810926128518399026 | 10011978109261285183990265723329198627604725592081099716151038624375036256353632853249236975158292313949101544568785446466309066754626752443608708714134330 | 2025-04-16T15:18:29 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -29.492207 | [
[
-0.94730164,
0.05593989,
0.23325348
],
[
-0.60960281,
-0.47463391,
-0.31654664
],
[
-1.1045864,
-1.93210536,
0.83651259
],
[
-0.34472465,
0.2347622,
-0.02273153
],
[
0.1284526,
-0.03037279,
-0.20363484
],
[
1.18254632,
0.66228... | [
[
0.0010275142382105092,
-0.00732859680859475,
0.005766720987594129
],
[
-0.00732859680859475,
-0.005496954346770107,
0.004568358244639292
],
[
0.005766720987594129,
0.004568358244639292,
0.020460921919851296
]
] | false | null | null | null | null | null | 2.377582 | 1.340433 | null | CO_3045752348297098503443700 | 304575234829709850344370007925235830393148368247765751605119331517746114300742803698128317156453216384767190264202035513377487321647629355537578816661971 | 3461332858628129681268069359050979091154428891309793783839807058204700775979498543892650651636666072420628644490695515713728305433210196805965924483977650 | [
[
8.988556277655828,
0,
0
],
[
0,
4.270006928569952,
0
],
[
2.400109509538847,
2.088368695998356,
7.880532255310179
]
] | [
[
9.033025042668747,
0.22959988188258282,
0.2192316320205316
],
[
4.207127678195802,
1.0378760812950325,
0.2500543077967539
],
[
4.290393053805753,
2.305354679631294,
4.040152492719563
],
[
2.3776123723006846,
4.206053715108202,
4.034938271214257
],
[
... | [
true,
true,
true
] | Ag4Cs2S4 | Ag2CsS2 | A2B2C | [
"Ag",
"Cs",
"S"
] | [
0.4,
0.2,
0.4
] | [
55,
55,
47,
47,
47,
47,
16,
16,
16,
16
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm002941933_AB2C2_5_spg139_0_0_rattled-500-subsampled_jlqzoh__file_ix_20203"
] | 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 AL... |
PO_1001185390108734110755931 | 10011853901087341107559310804143677640897413022705326284990054609637911440556570011860303369298143890198642684221333655291972753105379828795012710723866452 | 2025-04-16T15:43:48 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -37.539899 | [
[
-1.1844531,
-2.24437366,
6.7113451
],
[
0.1436058,
-0.25099263,
1.01501318
],
[
0.99697407,
0.50134117,
-0.36182534
],
[
-3.47057769,
0.67706172,
0.26889374
],
[
-0.84154907,
0.65458846,
-0.5828526
],
[
-0.43073185,
-0.9789013... | [
[
-0.011853095740791377,
0.015234865481192773,
0.004250139242825732
],
[
0.015234865481192773,
-0.004532389572863752,
0.006005044765411673
],
[
0.004250139242825732,
0.006005044765411673,
-0.06808818015053139
]
] | false | null | null | null | null | null | 7.175116 | 3.160501 | null | CO_2894456649894717338170050 | 2894456649894717338170050765908086973209954680956179674988669481636133636840955122958203600161690872310544621009700820011323709652972645768414979177261394 | 12284890547716201759884839753132666902867065319555457648565351648083887378655707934522630685921290966214329796191582373179243017038177701292078198987844085 | [
[
5.774130036336898,
0,
0
],
[
0,
9.629310305405559,
0
],
[
0,
0,
5.7104716339042465
]
] | [
[
0.3476474008091603,
0.5982265217128245,
3.560339328401159
],
[
3.1877847915070294,
9.496067347457004,
4.967677865589932
],
[
5.434247333293643,
4.7705193096728,
2.81440330976028
],
[
3.2304237908862015,
4.847243532015129,
5.567961015774468
],
[
2... | [
true,
true,
true
] | Ag2Ga2La4V2 | AgGaLa2V | A2BCD | [
"Ag",
"Ga",
"La",
"V"
] | [
0.2,
0.2,
0.4,
0.2
] | [
57,
57,
57,
57,
23,
23,
31,
31,
47,
47
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm001452256_ABCD2_2_spg123_4_0_rattled-500-subsampled_7ml3p4__file_ix_38011"
] | 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 AL... |
PO_1001190178013993507880467 | 10011901780139935078804671106535086314774166230019229680658321214153628118882192376492999204419852696424349049447550651214081058129940706798850813067728840 | 2025-04-16T20:33:11 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -50.27505 | [
[
-0.33154938,
-0.40276488,
0.02589021
],
[
10.17758226,
1.95951071,
9.51823947
],
[
-0.86514989,
-1.94993388,
-2.58376979
],
[
-0.05066368,
-1.5825053,
-0.09175401
],
[
12.17098149,
-13.6244455,
9.30526513
],
[
-0.03803051,
1.7... | [
[
-0.04861434285010883,
0.04260010682899612,
-0.031893259520592306
],
[
0.04260010682899612,
-0.07486848737070274,
-0.003574350259299452
],
[
-0.031893259520592306,
-0.003574350259299452,
-0.12016531028512185
]
] | false | null | null | null | null | null | 20.502348 | 6.989131 | null | CO_9697876627316964304020708 | 9697876627316964304020708960074421807030778085309835661205406275282599761251327117250667656475904511666299912113946978811022092613559948505707964732660345 | 5691310231166131266845986010634399417638612505367289318270049007308092091318023660905162185660872796354811862773530038594085523642113642994152752104019910 | [
[
8.002922909720676,
0,
0
],
[
0,
9.207529846770028,
0
],
[
0,
0,
5.952229680575549
]
] | [
[
2.182448847247008,
2.1834577984219576,
4.656719488837502
],
[
1.9037419606790076,
7.76051404973044,
4.555161896484327
],
[
6.784696771793017,
2.7979512056097064,
4.742267083844862
],
[
5.041655490707581,
7.277962835127996,
4.031888911278322
],
[
... | [
true,
true,
true
] | Ag4Pb8Ru4 | AgPb2Ru | A2BC | [
"Ag",
"Pb",
"Ru"
] | [
0.25,
0.5,
0.25
] | [
47,
47,
47,
47,
44,
44,
44,
44,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm004042583_ABC2_4_spg99_4_0_rattled-500-subsampled_rw0row__file_ix_33604"
] | 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 AL... |
PO_1001200648454964754100968 | 1001200648454964754100968769814193913587003401515259682910596953203192740187784379708180814343087610209674668065020459518221730906465761096035336399969962 | 2025-04-16T17:23:23 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -119.398751 | [
[
2.59148324,
-12.00714156,
-0.8623733
],
[
6.56767214,
-5.70097771,
-6.47117115
],
[
-0.59331343,
2.21345614,
0.59306009
],
[
-1.48820712,
3.67671183,
3.87399733
],
[
0.11701849,
-2.95198045,
13.78427989
],
[
-0.40853426,
0.303... | [
[
-0.14416389159683837,
0.012067273163895116,
0.044709447117155195
],
[
0.012067273163895116,
-0.11741031442967366,
0.04123044094353072
],
[
0.044709447117155195,
0.04123044094353072,
-0.30509433346114145
]
] | false | null | null | null | null | null | 18.84229 | 7.530111 | null | CO_1050073275179869387357420 | 10500732751798693873574205216514875944790570228634638177755985872914398508918556855803831921061093892965653006026711154927757827153973470576155927382610703 | 8559649975149891330512388137587908296944724469526186115838887783159253106988330505677747492523926166405820902435178866677358291857996484849863485873073170 | [
[
-8.113225976606289,
8.831829826720574,
3.9166582205753477
],
[
4.607305201126999,
-3.8929978451097837,
1.8712331426664939
],
[
4.148753725388957,
4.129456230350912,
-2.024853645476186
]
] | [
[
8.032403267938935,
0.6458586080898627,
0.03896874079019346
],
[
2.927350823522527,
3.1952687967289015,
-0.16472047844678736
],
[
5.088493161063226,
2.59885016915036,
-0.538858599281026
],
[
2.843284886853646,
5.597179544260248,
-0.22281456524651252
],
... | [
true,
true,
true
] | Mn10Rh8 | Mn5Rh4 | A5B4 | [
"Mn",
"Rh"
] | [
0.5555555555555556,
0.4444444444444444
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
45,
45,
45,
45,
45,
45,
45,
45
] | 18 | 2 | 3 | [
1,
1,
1
] | [
"OMat24__agm005504637_A4B5_4_spg139_3_0_rattled-500-subsampled_sea9pc__file_ix_29002"
] | 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 AL... |
PO_1001257700377580854410204 | 10012577003775808544102043193375729901585978145177273662432770906955764469197538409056629430795994811692764264952672088620501139489423047479779433709579222 | 2025-04-16T17:19:33 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -33.538209 | [
[
3.13015867,
-0.50916645,
-2.77783395
],
[
-2.0310411,
1.53273182,
-1.73386992
],
[
0.53864268,
-1.26236954,
-1.90699926
],
[
2.49732231,
-0.20027089,
2.42285918
],
[
1.81695342,
-0.23010246,
1.76039584
],
[
-2.62972115,
1.3742... | [
[
-0.03450467956672359,
0.0044006510196606665,
-0.008942641899771255
],
[
0.0044006510196606665,
-0.007744920684090412,
0.00406538840689592
],
[
-0.008942641899771255,
0.00406538840689592,
-0.025017732339637947
]
] | false | null | null | null | null | null | 4.483748 | 2.656597 | null | CO_9174044912724908180060625 | 9174044912724908180060625034153231026395673191759696588166573986891631475498746420539588220898891106757371754528012495635899687674502174307897354098822456 | 3933419085796479189596868972055201416051440810105912922622263185674007002642827751817800808312835709335646097527560197307064690879473080403777832918637335 | [
[
5.0282245091333015,
0,
0
],
[
0,
8.379527857598823,
0.3523488148364599
],
[
0,
-2.9217028625415815,
8.112620050608642
]
] | [
[
3.719369657317671,
5.373488154121729,
6.183314538735109
],
[
4.3970657371459625,
5.438707486552621,
0.49199393150578796
],
[
1.1741420641834623,
0.5402154859196118,
2.965689189713959
],
[
1.4206359867557807,
-0.1322417048068405,
7.168258564007949
],
... | [
true,
true,
true
] | Ac4Hg2Pt2Tl2 | Ac2HgPtTl | A2BCD | [
"Ac",
"Hg",
"Pt",
"Tl"
] | [
0.4,
0.2,
0.2,
0.2
] | [
89,
89,
89,
89,
81,
81,
80,
80,
78,
78
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm005001104_ABCD2_1539_spg11_4_0_rattled-500-subsampled_lmyqpx__file_ix_8811"
] | 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 AL... |
PO_1001284394968964223689082 | 10012843949689642236890829456164896334414469290387021268199099694735919321743065713838477023825686364012048502981538104596476448636204014295722715520214606 | 2025-04-16T19:57:47 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -44.627096 | [
[
-0.29606655,
-0.68724623,
0.1212597
],
[
1.80803918,
-2.04118469,
5.87664086
],
[
-8.67261699,
-9.25470066,
-2.02643855
],
[
7.43963133,
7.74025007,
-4.32812559
],
[
0.01936616,
0.46192203,
2.90777341
],
[
-4.53559005,
-0.6934... | [
[
-0.07851385316507048,
-0.04409273074071311,
0.0217065620409782
],
[
-0.04409273074071311,
-0.03812935151899578,
0.005038935851509836
],
[
0.0217065620409782,
0.005038935851509836,
-0.05820848022575266
]
] | false | null | null | null | null | null | 12.844073 | 5.184348 | null | CO_6153015766839635097227518 | 6153015766839635097227518705672254380345920077060924270661590323686709319266525606251361214366049956124254933411569627336131406731317202569084313951918238 | 9365569771453416821920690743052946952312478235412669302016112910847134031102982232579335164748805933928149144047305009844683770181467961537212486392273759 | [
[
4.834109031718037,
0,
0
],
[
0,
4.795243009478096,
0
],
[
0,
0,
11.418163614789218
]
] | [
[
2.7834595865194025,
0.24537582397433816,
2.3449182753582876
],
[
4.7439826796874875,
2.9735317576257856,
8.303008499788495
],
[
3.060056103214211,
2.6585588539933966,
6.133550449888978
],
[
0.07065409174256712,
3.9365351923436207,
5.747286451746173
],
... | [
true,
true,
true
] | La2Pd4Sb3Tl | La2Pd4Sb3Tl | A4B3C2D | [
"La",
"Pd",
"Sb",
"Tl"
] | [
0.2,
0.4,
0.3,
0.1
] | [
57,
57,
81,
51,
51,
51,
46,
46,
46,
46
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm004538286_AB2C3D4_7_spg115_3_0_rattled-500-subsampled_sulhdw__file_ix_40928"
] | 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 AL... |
PO_1001223765612879579319787 | 1001223765612879579319787323138375068193843257919908798428785584623987753811645989415384307544088885651598961024500916866965771892960522697821507693854829 | 2025-04-16T16:30:42 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -62.860043 | [
[
-2.17620495,
-1.86636901,
0.43802113
],
[
-1.02554997,
-5.1678296,
4.2872889
],
[
0.78312655,
2.46086683,
-1.82090031
],
[
0.34155732,
1.44555566,
0.41214818
],
[
0.68940673,
-0.13810185,
0.2905203
],
[
0.00472894,
0.43377169,... | [
[
0.012753098806171271,
-0.006103717560250646,
0.008263245158570224
],
[
-0.006103717560250646,
-0.03712755397734987,
0.04354421224182177
],
[
0.008263245158570224,
0.04354421224182177,
-0.04742078679943749
]
] | false | null | null | null | null | null | 9.976336 | 3.231689 | null | CO_5044180630677893113527716 | 5044180630677893113527716439613560456017522245125244619672588262572580287146239675357494360889875433267755420706932400701123187203004537444926547855792613 | 9370963078150287914800583572707144104241785814019661362266573312949146473758481730521056557162484607797404309635838170881805895399083338967464444895511135 | [
[
8.074961424359302,
-0.0055850306432402,
0.002491007710335
],
[
-4.231586989755775,
7.846530884853326,
-0.0016934943062859
],
[
-1.8520187115640736,
-1.1411275792486524,
8.233432045095336
]
] | [
[
-0.2514612025000286,
4.7161015418373005,
0.13021990172331274
],
[
-0.10636549035282236,
0.15977502393401657,
0.8737772777530128
],
[
2.6198519573119716,
3.440383454678214,
1.332154904900068
],
[
0.20189455764093173,
7.433527612299758,
1.1521482209282952
... | [
true,
true,
true
] | Sc4Se4Tl4Tm4 | ScSeTlTm | ABCD | [
"Sc",
"Se",
"Tl",
"Tm"
] | [
0.25,
0.25,
0.25,
0.25
] | [
69,
69,
69,
69,
21,
21,
21,
21,
81,
81,
81,
81,
34,
34,
34,
34
] | 16 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm005198866_ABCD_347_spg1_1_0_rattled-500-subsampled_hb03yg__file_ix_32832"
] | 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 AL... |
PO_1001298230338810898182524 | 10012982303388108981825245231245987343882262574426091716777308216109054567574451089802472921208707003577802339384708386629005629273465966474961284644199566 | 2025-04-16T21:09:01 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -40.600077 | [
[
-0.13947211,
0.30435097,
-0.94141129
],
[
4.80455395,
-4.040242,
6.98084142
],
[
-0.10496416,
0.06341621,
-1.22940165
],
[
5.41395908,
-11.96064564,
9.69462194
],
[
0.60032546,
-0.57529154,
-1.00251023
],
[
-9.04759829,
5.2464... | [
[
-0.11691505939992307,
0.09072740099491533,
-0.0017737367828903974
],
[
0.09072740099491533,
-0.12528477568207944,
0.06588003628607186
],
[
-0.0017737367828903974,
0.06588003628607186,
-0.07796187391476884
]
] | false | null | null | null | null | null | 16.320346 | 6.108182 | null | CO_6331685268927686200907078 | 6331685268927686200907078358090612556144090019545991477327033329717517041922312366088802948411050055441523039931208622455682636415484836581851391500840706 | 327387250118145308739760852312440984869401975649287570890350681941497689963172100102685663590199844143700204723572338716815225997055126478905147966968266 | [
[
5.7079788459867595,
-0.0811636262011445,
0
],
[
-2.942195310467253,
4.6129813383217195,
0
],
[
0,
0,
6.027213766509344
]
] | [
[
3.953339504567055,
0.8702361895546166,
5.97541989282098
],
[
3.645626597197737,
0.17531749071511793,
2.754107489599677
],
[
-1.2745003138654818,
4.000172079381955,
0.8448281777001809
],
[
-1.900158162837825,
3.196258319632335,
2.9090301411043415
],
[... | [
true,
true,
true
] | Ag2F6Li4 | AgF3Li2 | A3B2C | [
"Ag",
"F",
"Li"
] | [
0.16666666666666666,
0.5,
0.3333333333333333
] | [
3,
3,
3,
3,
47,
47,
9,
9,
9,
9,
9,
9
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm003209974_AB2C3_91_spg193_4_0_rattled-500-subsampled_8dhuw9__file_ix_41089"
] | 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 AL... |
PO_1001364709051014625367490 | 1001364709051014625367490751319371353710520830783198195995523205789515642678509068948505335479260626190861960163263608520135787465063126576206720985970251 | 2025-04-16T18:57:59 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -80.262424 | [
[
-0.18879581,
-0.48709185,
4.31065389
],
[
-1.01577616,
3.60014756,
2.00961356
],
[
-6.12373555,
-5.43959456,
-0.54853007
],
[
0.94047718,
0.90392183,
-0.79148433
],
[
0.05318777,
-18.8653608,
16.11679961
],
[
8.95000965,
1.123... | [
[
-0.05027965300715491,
-0.037507314274748405,
-0.0029738039946063857
],
[
-0.037507314274748405,
-0.24087674883016244,
0.06417838693942325
],
[
-0.0029738039946063857,
0.06417838693942325,
-0.28692928326494777
]
] | false | null | null | null | null | null | 24.812414 | 8.499485 | null | CO_2984276454980539995338137 | 2984276454980539995338137963195312004428255420926051955570377207055125760136870729282312422733485649345636336195246272476547998218542412990032424827796696 | 12345108431995148946544171305939991213129534836956554925816120615826543337024247913228536792035941305138541939994609531809830272114643738984632617344154648 | [
[
8.689108553761825,
0,
0
],
[
0,
4.42450335352146,
0
],
[
0,
0,
5.248774004281301
]
] | [
[
0.056313496037758495,
0.356421369586085,
2.4371853815466338
],
[
4.349845110068275,
0.09607000159201426,
2.5513737860482446
],
[
2.5044172474458937,
0.33796715342728373,
4.959076686823594
],
[
8.342296470214137,
2.2232560258551173,
0.07807676926275295
... | [
true,
true,
true
] | C2Pr2Re4Si4 | CPrRe2Si2 | A2B2CD | [
"C",
"Pr",
"Re",
"Si"
] | [
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.3333333333333333
] | [
59,
59,
75,
75,
75,
75,
14,
14,
14,
14,
6,
6
] | 12 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm004748420_ABC2D2_358_spg123_3_0_rattled-500-subsampled_87xfvf__file_ix_26445"
] | 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 AL... |
PO_1001349961669598299485610 | 10013499616695982994856109482586796015267197689727617783293888856845588335506121966060291561974019238501415687828653745219676701738952849168751129394102273 | 2025-04-16T15:42:51 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -60.629542 | [
[
1.23657559,
-2.47099766,
-0.62416209
],
[
-1.55628891,
1.76752876,
3.99761924
],
[
0.63710549,
-0.85622844,
-1.04922531
],
[
-1.91338233,
1.73381762,
-0.35911174
],
[
10.00979974,
-0.02943442,
-7.97074004
],
[
0.08499536,
-0.1... | [
[
-0.05475449292612721,
0.0011747583228746614,
0.03875683868985339
],
[
0.0011747583228746614,
-0.005568175115141463,
-0.003453091836552656
],
[
0.03875683868985339,
-0.003453091836552656,
-0.04841098042066749
]
] | false | null | null | null | null | null | 12.795689 | 4.15137 | null | CO_3397669599762053985292076 | 3397669599762053985292076190363170697688823813210556142378652685504657656596247697865244198486229703737023032534447747513780646966319948290041698962154613 | 433437236801336247735083459289804598127436568972854701175348153949639291202788509809732772741349411397478065458949777598732618868484022108681228955432949 | [
[
8.698453275300205,
0,
0
],
[
4.130480910925523,
7.080178354580972,
0
],
[
2.2145573733176347,
1.2708233566101743,
10.697238502564435
]
] | [
[
4.5127950604252565,
3.657986527743587,
5.694160287933911
],
[
7.111596910699529,
5.539781959767423,
4.232658624805275
],
[
7.992201920359141,
2.493609505596897,
6.208760937577657
],
[
10.776643699759903,
5.397163839532824,
5.619836275646594
],
[
... | [
true,
true,
true
] | Ac4Pm8Te4 | AcPm2Te | A2BC | [
"Ac",
"Pm",
"Te"
] | [
0.25,
0.5,
0.25
] | [
89,
89,
89,
89,
61,
61,
61,
61,
61,
61,
61,
61,
52,
52,
52,
52
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm005115733_ABC2_900_spg160_2_0_rattled-500-subsampled_a7u2bf__file_ix_15914"
] | 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 AL... |
PO_1001320929455339110362085 | 1001320929455339110362085395323250182701814759214203698734703733600510505656152044010861941694989157527805589810924447808814954093988946279219852512897490 | 2025-04-16T15:40:09 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -95.308881 | [
[
-1.12787147,
-1.78109964,
-0.0190582
],
[
1.52660106,
2.6025391,
-0.08233706
],
[
-2.61298124,
1.04239928,
3.00594249
],
[
-2.65957091,
-2.53822705,
-1.54917601
],
[
0.30272843,
0.05020294,
-0.91272491
],
[
0.19958241,
0.05729... | [
[
-0.06457411091065648,
-0.008120228585350234,
0.008722293181398545
],
[
-0.008120228585350234,
-0.10415618823390085,
0.002447975325617734
],
[
0.008722293181398545,
0.002447975325617734,
-0.09577540218592111
]
] | false | null | null | null | null | null | 6.81172 | 2.511497 | null | CO_1161747212618243157147937 | 11617472126182431571479375260699002177172499433904005592035069926928526229067230160833986602217651866139088805674758148182352570758954683402109292080215613 | 12257964905128669046702039627220999384430922931086921826028126013366090627099095977248546825856791252720287794945624266692864096597176354043499014955170022 | [
[
7.1035687088541115,
0,
0
],
[
3.5398602237712096,
6.34833238782738,
0
],
[
1.6828045411039263,
1.0075176584886847,
11.57185045620911
]
] | [
[
2.3829920156501614,
1.287355669836074,
2.4371296377224634
],
[
5.091673504429889,
3.4636122042971382,
9.138538122124856
],
[
3.9881220704981786,
4.117495082417442,
2.6201812601099936
],
[
3.9340538550050352,
1.126633938042365,
8.958829330523118
],
[
... | [
true,
true,
true
] | Pu4Sn4Tm8 | PuSnTm2 | A2BC | [
"Pu",
"Sn",
"Tm"
] | [
0.25,
0.25,
0.5
] | [
69,
69,
69,
69,
69,
69,
69,
69,
94,
94,
94,
94,
50,
50,
50,
50
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm001941916_ABC2_19_spg166_0_0_rattled-500-subsampled_v8pxy9__file_ix_2694"
] | 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 AL... |
PO_1001305347579266482250472 | 10013053475792664822504720710613327778965667587018836920829307260867130263465555140577715655746927334431771041493321196945493182669165723756259087224462129 | 2025-04-16T16:03:20 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -91.649333 | [
[
-0.43856886,
0.64511695,
-0.30114451
],
[
-0.13370461,
-0.07708345,
-0.01582545
],
[
1.60220692,
-9.47225092,
-5.77533465
],
[
0.62162251,
7.24074017,
4.61926229
],
[
-10.65240596,
-3.77609195,
0.57524515
],
[
0.24322186,
-0.4... | [
[
-0.05305031054413949,
-0.013501961683973664,
0.008323027266083548
],
[
-0.013501961683973664,
-0.053056469521790196,
-0.02870704147900646
],
[
0.008323027266083548,
-0.02870704147900646,
-0.0998284508858563
]
] | false | null | null | null | null | null | 11.564663 | 4.314833 | null | CO_1201649111497797766135383 | 12016491114977977661353832519559800501129185538817416403027222768117476937325357406398465744227574923513873830287205573831511184455242676498206012498184255 | 8627153329908582709118927970190277188136600050323071348451455580954597793114272941084668329342235015061021000771291275351253780407155242563208664463957718 | [
[
4.314750938179726,
0,
0
],
[
0,
7.103790346067534,
0
],
[
0,
0,
8.258018821342182
]
] | [
[
0.4216967181926844,
0.5384014401373498,
0.2965529322186989
],
[
0.12781690984627714,
2.2346874547351456,
2.1938136978836438
],
[
0.17709587353672174,
0.657368313365858,
5.174872963352986
],
[
4.194859490379452,
2.139531337187644,
5.989931823220107
],
... | [
true,
true,
true
] | Cl4Fe8Tc4 | ClFe2Tc | A2BC | [
"Cl",
"Fe",
"Tc"
] | [
0.25,
0.5,
0.25
] | [
26,
26,
26,
26,
26,
26,
26,
26,
43,
43,
43,
43,
17,
17,
17,
17
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm003847805_ABC2_8622_spg10_4_0_rattled-500-subsampled_3j1emn__file_ix_23172"
] | 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 AL... |
PO_1001523122242392109551088 | 10015231222423921095510888608317133904975890933059229921650741565482658899734457318090733695491543675921062682596083660807942796079874852994139553760727124 | 2025-04-17T17:35:57 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -40.334032 | [
[
1.15176438,
0.25928772,
-0.09313693
],
[
-0.36205657,
-1.88939651,
-1.00336351
],
[
0.64368829,
0.01376968,
0.86143859
],
[
-0.44568522,
-0.10639961,
1.208111
],
[
-0.06042824,
-0.63896064,
-0.32111446
],
[
-1.26970838,
0.2009... | [
[
0.008610050509357677,
0.0032285525283830183,
0.0010908878879578767
],
[
0.0032285525283830183,
-0.00044777014012461623,
0.012513563582639942
],
[
0.0010908878879578767,
0.012513563582639942,
0.010808074525112931
]
] | false | null | null | null | null | null | 2.783367 | 1.387045 | null | CO_6932362323796466777714255 | 6932362323796466777714255111469177879251844418821754161619160209370595057421091438524261158406653023049353920503343587935775652910415799947339506361638725 | 11413144533750089035616605771213474196512961439461142000830247200940841632826013494765312172534787873144429699699249710450369882364093264824688431129652454 | [
[
11.961884742736881,
0,
0
],
[
0,
5.3401958170755695,
0
],
[
0,
0,
5.3599976992080345
]
] | [
[
0.3794967826777728,
0.5577091921812781,
4.5850779143663205
],
[
6.380534734967231,
5.101793380573522,
5.225657597904847
],
[
0.11375711337132446,
5.2829225542774045,
1.7569087822929457
],
[
5.987889325320839,
4.398406075125153,
2.1700359114118792
],
... | [
true,
true,
true
] | Cl2Sb2Tc2Te4 | ClSbTcTe2 | A2BCD | [
"Cl",
"Sb",
"Tc",
"Te"
] | [
0.2,
0.2,
0.2,
0.4
] | [
43,
43,
51,
51,
52,
52,
52,
52,
17,
17
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm001806166_ABCD2_2_spg123_0_0_rattled-500-subsampled_9uytqw__file_ix_3406"
] | 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 AL... |
PO_4902450456218834459885517 | 4902450456218834459885517532791833535723666219760434260671079973039829492356217856131742712123626620744842667184907306336963806505814070940746278639268393 | 2025-04-16T19:02:27 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -36.988895 | [
[
1.45894499,
-2.82853332,
0.54945461
],
[
-1.72117937,
-0.23910843,
-1.90628643
],
[
-0.3563059,
0.3208117,
0.20246695
],
[
0.91077417,
0.36410175,
-0.15749133
],
[
-0.21480124,
0.86247261,
-0.61195292
],
[
1.92787567,
5.912015... | [
[
-0.008011079392477426,
-0.0021472009423544325,
-0.017304460432181586
],
[
-0.0021472009423544325,
-0.012181989654957271,
-0.008684322161718066
],
[
-0.017304460432181586,
-0.008684322161718066,
0.0014965740099257853
]
] | false | null | null | null | null | null | 7.417301 | 2.734971 | null | CO_1759656162346766307588998 | 175965616234676630758899883688392129153735419010439180123724131706162422526201303493369253874428599788594625074713348061080510523977145060557987024349541 | 10391818509926281927290075804208896005274871613109337367084742885399068729138704530968105452883803438696167801687514132573894669401846106833335794437204674 | [
[
6.59255497670085,
0.0038676634056919,
-2.18724627723809
],
[
-3.3769439270486106,
5.461251679949,
-2.3863018416647486
],
[
0.0038484212809202,
-0.0069448495127871,
14.314157553676594
]
] | [
[
-0.800091004206344,
5.019220404381133,
10.88708627396641
],
[
2.195325922824431,
2.844040634053898,
1.9448613392945786
],
[
-3.1110379245172086,
5.144588685188841,
1.2930201308713811
],
[
4.78403515403822,
2.126402810401009,
-2.9069304498391024
],
[
... | [
true,
true,
true
] | Cd2Mg4Nd8 | CdMg2Nd4 | A4B2C | [
"Cd",
"Mg",
"Nd"
] | [
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
] | [
60,
60,
60,
60,
60,
60,
60,
60,
12,
12,
12,
12,
48,
48
] | 14 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm005991623_AB2C4_713_spg139_0_0_rattled-500-subsampled_fgk9mj__file_ix_5786"
] | 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 AL... |
PO_4902843574143414175328734 | 4902843574143414175328734274319497699580745027022348604901740090146659929727016055103205801870143598578251211364716337705327559774916552098611848442018349 | 2025-04-16T22:04:30 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -77.3592 | [
[
4.09921835,
-1.56327211,
-1.75473925
],
[
1.85831745,
0.31028856,
-2.26936207
],
[
0.90348036,
-7.07496822,
1.92716366
],
[
0.29255892,
0.71776913,
1.65431908
],
[
-1.13561437,
-3.14669448,
2.37402441
],
[
-7.0717785,
-9.24802... | [
[
-0.04986777630677559,
0.0032426386751330132,
0.026342301084087822
],
[
0.0032426386751330132,
-0.08986157232035426,
0.03273387344075269
],
[
0.026342301084087822,
0.03273387344075269,
-0.057272793528956735
]
] | false | null | null | null | null | null | 13.479826 | 4.460487 | null | CO_2507604386508536373959138 | 2507604386508536373959138214336780672494893617866653881184319301585076378580707807951891359149085971069572590176416360795034493231970624281877608725812895 | 11836174930739186343542783507994167174332218914936348068015233655216001068544194824974452416694803459063474479448588303992087041079132184663826408184007590 | [
[
5.506335954108171,
0,
0
],
[
5.454003479886294,
9.248594825632528,
0
],
[
5.2800295293358195,
3.200612748054332,
8.826385167417659
]
] | [
[
5.2891512751657315,
3.938901943068769,
2.186950845233756
],
[
7.544856938020352,
4.485754482287966,
7.883528481687226
],
[
8.505753170995067,
8.628290382626775,
3.1129197139863116
],
[
10.27520405667501,
9.469021655667168,
6.353925522226256
],
[
... | [
true,
true,
true
] | Ac4Ho4P8 | AcHoP2 | A2BC | [
"Ac",
"Ho",
"P"
] | [
0.25,
0.25,
0.5
] | [
89,
89,
89,
89,
67,
67,
67,
67,
15,
15,
15,
15,
15,
15,
15,
15
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm001112649_ABC2_3_spg225_3_0_rattled-500-subsampled_4gk9o0__file_ix_14359"
] | 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 AL... |
PO_4902475570907657102576805 | 4902475570907657102576805429898649176235005787456931545644959924144789806265954318454528380961493023157502060484323881418020043526741686873588056890186548 | 2025-04-16T17:10:46 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -44.473605 | [
[
0.09692753,
1.42626605,
-0.30879923
],
[
0.87401001,
-0.96015305,
0.81750582
],
[
-1.46617418,
1.46058362,
-6.51031513
],
[
-1.50008384,
0.78701289,
-0.62495126
],
[
1.2679805,
1.58279105,
-0.7986878
],
[
-0.56693102,
1.217508... | [
[
-0.007846096433315276,
-0.0037849414111236048,
-0.005457130054509406
],
[
-0.0037849414111236048,
-0.016844397951909,
0.012314873674881176
],
[
-0.005457130054509406,
0.012314873674881176,
-0.049526104675263034
]
] | false | null | null | null | null | null | 6.831338 | 2.614931 | null | CO_9319654017849751137782554 | 9319654017849751137782554368583179818231290264374584810549449106792651863227548336062012902761884569537863420240948721496472940998714495683509397859488289 | 2642167339312571562746988801839329320426556340474970387156541848504934421494991583435686422138470240113062896950753724621958811897231541834377306320334760 | [
[
7.902355423302027,
0.0015963336984988,
0.0027787250460794
],
[
-3.84644844756618,
6.528939232332971,
0.0026054485196357
],
[
-1.196514566198538,
-2.138363395739998,
8.040726960126365
]
] | [
[
4.144077267684244,
2.526541910682468,
5.824883529595524
],
[
2.540237201380396,
4.594750872569751,
1.7718873448773618
],
[
-1.4728066037857643,
1.8712035736728503,
1.7741850883647867
],
[
0.7457263033103584,
3.870229092784224,
6.595699340377875
],
[
... | [
true,
true,
true
] | Ac6CoHg3Rh2 | Ac6CoHg3Rh2 | A6B3C2D | [
"Ac",
"Co",
"Hg",
"Rh"
] | [
0.5,
0.08333333333333333,
0.25,
0.16666666666666666
] | [
89,
89,
89,
89,
89,
89,
27,
80,
80,
80,
45,
45
] | 12 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm004653000_AB2C3D6_221_spg12_1_0_rattled-500-subsampled_5y921v__file_ix_39134"
] | 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 AL... |
PO_4904375821813505126418399 | 490437582181350512641839929177360707418526476828208410624340984558446120182689010555776701446853348411531352918957242481422520785850160268420408894710237 | 2025-04-17T18:37:27 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -14.941 | [
[
0.19983764,
-0.02671934,
-0.54159619
],
[
-0.14902974,
0.22676983,
0.03993758
],
[
0.13266483,
1.59430056,
0.68738041
],
[
1.05278123,
1.16857968,
-0.63884702
],
[
0.00021471,
0.06964683,
-0.12058216
],
[
0.0390811,
-0.0590423... | [
[
0.011449873760384859,
-0.005346532291628857,
0.0026402391877917986
],
[
-0.005346532291628857,
0.001145245783878561,
-0.004647556276462177
],
[
0.0026402391877917986,
-0.004647556276462177,
0.013939126155048187
]
] | false | null | null | null | null | null | 2.135718 | 0.911103 | null | CO_1140437160771943636116612 | 11404371607719436361166124827731915367214943174408583578041697037611312454901974066926364014975347588369136298398318535409720138804897515482588068807942693 | 6978771374646761943663451992876068500963620110570384706743567214139089972922621315684305597387962649929668000866657097019045804679318526043301336820670611 | [
[
8.477947034261666,
0.5615855165044897,
0.4196123444881655
],
[
3.9229701132953014,
7.813481812331399,
0.4034767064782569
],
[
3.8700961191339247,
2.4295143727041606,
7.1056644337434545
]
] | [
[
5.360292032312884,
7.301193126749137,
3.086600098778055
],
[
6.26594530286739,
2.7948889122219853,
5.119920491989709
],
[
8.62241182319595,
3.757677243848959,
1.1170994758611317
],
[
9.694513731079116,
7.180257704169339,
2.779137594503757
],
[
10... | [
true,
true,
true
] | Br2Cd6Sb2 | BrCd3Sb | A3BC | [
"Br",
"Cd",
"Sb"
] | [
0.2,
0.6,
0.2
] | [
48,
48,
48,
48,
48,
48,
51,
51,
35,
35
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm003732169_ABC3_6_spg140_4_0_rattled-500-subsampled_sdqju7__file_ix_9969"
] | 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 AL... |
PO_4904729620304550935870526 | 4904729620304550935870526586340873357296499505481737738620502206334120051322352411593034756435092559648976838310352701298200728425405991792852228853310433 | 2025-04-16T17:56:50 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -47.746803 | [
[
0.24390176,
0.60965224,
-0.11072768
],
[
5.39040187,
-2.45185222,
7.43532235
],
[
-0.70066238,
0.13792949,
-0.26221347
],
[
-0.2017536,
-0.29907752,
-1.92915084
],
[
-0.50841243,
7.4673961,
0.01764842
],
[
-4.53864985,
3.04318... | [
[
-0.01854192955029294,
0.013992579444085222,
-0.020776232097544287
],
[
0.013992579444085222,
-0.04493553364550506,
0.005523945768588761
],
[
-0.020776232097544287,
0.005523945768588761,
-0.03421393489853126
]
] | false | null | null | null | null | null | 9.731762 | 2.980026 | null | CO_8453531053771073707726730 | 8453531053771073707726730839365293930842825791487554417537573858983879954321441311256435043104717043591597147142220030579032059758944616871979814160480094 | 5182661013020849163077697574629009306335973262090126998014385443619552756121599293998430893132097772163484832189967507414192234855983803813399120508728869 | [
[
6.775239848472672,
0,
0
],
[
0,
6.27873609582812,
0
],
[
0,
0,
8.890800764700101
]
] | [
[
0.4616568396965606,
1.7764297549844306,
6.691981695729358
],
[
1.4858896798290582,
5.470879418881023,
6.555743523513604
],
[
4.4859217944806815,
1.7930401332768198,
6.572364925184993
],
[
5.152289272980598,
4.793787032016581,
6.9430436654438825
],
[
... | [
true,
true,
true
] | Ag4As8Cl4 | AgAs2Cl | A2BC | [
"Ag",
"As",
"Cl"
] | [
0.25,
0.5,
0.25
] | [
47,
47,
47,
47,
33,
33,
33,
33,
33,
33,
33,
33,
17,
17,
17,
17
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm004426904_ABC2_7257_spg99_0_0_rattled-500-subsampled_19i1g9__file_ix_29889"
] | 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 AL... |
PO_4906456193495678184681500 | 4906456193495678184681500553190366262966264589136860081612046070910740522305367114103970465020314969706608652693305176172341364318897325927790802174702912 | 2025-04-16T17:14:08 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -21.733077 | [
[
-0.942818,
-0.07091629,
-0.45775674
],
[
1.08717458,
0.62390063,
-0.14078339
],
[
0.17015742,
-0.40630111,
-0.14634775
],
[
0.42026263,
0.128489,
0.27699732
],
[
0.23151527,
0.34518848,
-0.02539628
],
[
0.10824048,
-0.27832334... | [
[
0.014588723850138957,
-0.0011178092738026303,
0.0007251519214029466
],
[
-0.0011178092738026303,
0.019914115594864137,
0.00014941527475320905
],
[
0.0007251519214029466,
0.00014941527475320905,
0.01871062190074369
]
] | false | null | null | null | null | null | 1.261357 | 0.537746 | null | CO_7951247106716387702903045 | 7951247106716387702903045165298491798566080699425638296890673314581072368806622141153307587874465530111713106796438515095690838429907686134399970730347345 | 8917241155496195323629890133510168425997863037038561657315954433229947539549987049118110693826419441475263281092041430009681517797677115674180719437318462 | [
[
9.51277247300572,
0,
0
],
[
0,
8.96973861811811,
0
],
[
0,
0,
4.493196826355634
]
] | [
[
2.3404614514729567,
5.705777035232155,
3.2314055884222403
],
[
5.624264029169562,
6.702515461267168,
2.7246127215432807
],
[
7.707553506023006,
3.2234080433271792,
2.5119377443252136
],
[
2.3885516874882926,
1.2592349470658342,
2.227129854353134
],
[... | [
true,
true,
true
] | Ba4Cu4Hg2 | Ba2Cu2Hg | A2B2C | [
"Ba",
"Cu",
"Hg"
] | [
0.4,
0.4,
0.2
] | [
56,
56,
56,
56,
29,
29,
29,
29,
80,
80
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm002972851_AB2C2_3_spg127_2_0_rattled-500-subsampled_qqegz4__file_ix_37937"
] | 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 AL... |
PO_4906126123491643004051953 | 4906126123491643004051953694969932167101093295585795670160829708419038668563338031747390077503313333008631652850783285751335218729268360435244595869461988 | 2025-04-16T16:31:56 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -55.996053 | [
[
0.15889175,
0.65387935,
2.24615798
],
[
-1.85786268,
1.35092637,
4.59209168
],
[
-0.48987551,
0.03502168,
2.0761232
],
[
-0.82881238,
2.82801828,
-2.19148112
],
[
-0.07462342,
-3.15506555,
-1.91686913
],
[
-5.58367517,
0.38970... | [
[
-0.12431043111873126,
-0.006430569786279583,
-0.01335818775979483
],
[
-0.006430569786279583,
-0.08490207453038376,
0.01837109363779327
],
[
-0.01335818775979483,
0.01837109363779327,
-0.20282894443793398
]
] | false | null | null | null | null | null | 11.410544 | 4.343621 | null | CO_7804367062310864750605183 | 7804367062310864750605183525434357027578145222145060257370558935139825221118440877198949313883326715903405700801537707288787846689427481966750597606984861 | 2595923499638227678361400931501193216645008505672152480444588891127571523536699407269041848822735262321993332906447911396363277441396144295612505306959303 | [
[
9.8074066763613,
0,
0
],
[
4.472485955714512,
8.234239898435506,
0
],
[
2.1302185781090115,
1.3526546033498872,
3.4476713096820135
]
] | [
[
4.375499456227054,
3.0713355317416013,
1.2421222575064124
],
[
6.359825948279432,
7.212739886507364,
1.2310273723445762
],
[
9.685987412366275,
2.855636601607902,
1.6212891861268413
],
[
12.025935554751811,
5.850986596815043,
1.6587416389031726
],
[
... | [
true,
true,
true
] | Co4Li4Lu4Sn4 | CoLiLuSn | ABCD | [
"Co",
"Li",
"Lu",
"Sn"
] | [
0.25,
0.25,
0.25,
0.25
] | [
3,
3,
3,
3,
71,
71,
71,
71,
27,
27,
27,
27,
50,
50,
50,
50
] | 16 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm001335696_ABCD_1_spg216_1_0_rattled-500-subsampled_d9mo3z__file_ix_35870"
] | 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 AL... |
PO_4906170615300377137761502 | 4906170615300377137761502524251506886806155982030957501253230855357269569537860907146572315839463356878153962637484051748796277297423706425274311514975640 | 2025-04-16T17:31:19 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -74.280225 | [
[
-0.57317334,
0.86641053,
5.05808238
],
[
0.00050865,
5.95844754,
-1.34287273
],
[
-0.04855191,
0.82495455,
0.52325988
],
[
1.21195448,
-0.27571723,
-0.18872326
],
[
-0.91604747,
1.01073122,
0.92987134
],
[
0.63459804,
0.164379... | [
[
0.02106140320731361,
0.009400705652214196,
-0.009734924225902174
],
[
0.009400705652214196,
-0.05117556725366493,
0.006365808486774294
],
[
-0.009734924225902174,
0.006365808486774294,
0.02551520504623756
]
] | false | null | null | null | null | null | 15.586209 | 4.119828 | null | CO_3374124573055153946236916 | 3374124573055153946236916764401803961122821625536616771681004657232404642364583976415279025932642148080106829644111279720189076467731400952827478984458676 | 6675395768380058077312034823023871425140839126557768342878209715577615524092928613235472816366531537548599568833968626248867310151961961385089859741568690 | [
[
2.1939723185330284,
0,
6.637928956704557
],
[
-2.270221984866697,
3.6406718150589215,
13.313753437592187
],
[
-2.2790403594660207,
-4.098130073208389,
12.989879059068343
]
] | [
[
-0.29475276960444385,
-3.443751447018862,
20.012717090704797
],
[
-0.5293333228011587,
-1.3159182644596228,
6.458328451538108
],
[
-3.1795933002969754,
-1.4675143109724302,
19.261516753235778
],
[
-2.0492848705441995,
0.6629387997787191,
12.6822725860983... | [
true,
true,
true
] | La4N8Zn4 | LaN2Zn | A2BC | [
"La",
"N",
"Zn"
] | [
0.25,
0.5,
0.25
] | [
57,
57,
57,
57,
30,
30,
30,
30,
7,
7,
7,
7,
7,
7,
7,
7
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm002772032_ABC2_71_spg166_3_0_rattled-500-subsampled_pnukph__file_ix_34909"
] | 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 AL... |
PO_4908551143942008980786658 | 490855114394200898078665841280555672876588174003543629750514164837764286630948228768590323417202126240538470471932646079686719310368430200261413292770214 | 2025-04-16T21:52:07 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -72.629434 | [
[
5.51405327,
-4.78180511,
3.81049884
],
[
-0.80202309,
-0.45128306,
1.36179089
],
[
0.19089767,
-4.64288935,
1.88831437
],
[
-1.33628541,
0.11905581,
2.89234194
],
[
0.61386454,
0.04088942,
-1.39203986
],
[
1.9736037,
3.1555078... | [
[
-0.023924771496703145,
0.007945003662357774,
-0.005298005481918465
],
[
0.007945003662357774,
-0.07605259602974229,
0.009491887347230476
],
[
-0.005298005481918465,
0.009491887347230476,
-0.01776739592903689
]
] | false | null | null | null | null | null | 12.297926 | 5.92376 | null | CO_1207959099018918998691858 | 12079590990189189986918582655637912104826710223445464618374695515747881371489073108583006461734996131122980695605984025430001184691606232151730079743621741 | 5755931516956774735832301787054511495229070619811136767590704756141531165257710444262750666338037832420642858335467916390941824261725173461485782403903632 | [
[
8.51390035757194,
0,
0
],
[
0,
9.338904490173105,
0
],
[
9.007765684303722,
8.322172641403906,
5.93646213935503
]
] | [
[
12.82289665528138,
13.010714201186065,
5.123831546877306
],
[
3.9364113561640077,
8.550901481291593,
1.2246604541200494
],
[
9.586817157978494,
8.369949829303525,
3.418494952082624
],
[
8.811226563722217,
12.639807965883202,
3.459349536600622
],
[
... | [
true,
true,
true
] | Hf4Ir4Tl8 | HfIrTl2 | A2BC | [
"Hf",
"Ir",
"Tl"
] | [
0.25,
0.25,
0.5
] | [
72,
72,
72,
72,
81,
81,
81,
81,
81,
81,
81,
81,
77,
77,
77,
77
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm002840249_ABC2_185_spg122_0_0_rattled-500-subsampled_ikqg62__file_ix_11423"
] | 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 AL... |
PO_4908054677322075479115032 | 4908054677322075479115032655445532915380034307441105949255334778173933559804235620277637616679512562234068839232892308121324119794487845136703651216045398 | 2025-04-16T21:44:51 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -41.945193 | [
[
-0.0327412,
0.18513232,
-0.11385972
],
[
4.6188425,
2.08721918,
-2.39700397
],
[
-1.25247616,
-0.31743857,
-0.4389766
],
[
-0.1915714,
0.61974174,
0.09723724
],
[
-0.51118357,
-0.6474748,
-1.28039808
],
[
0.52929661,
0.0488010... | [
[
0.0005935911544665576,
-0.006869384815080183,
0.01459574535753955
],
[
-0.006869384815080183,
0.010368773157921243,
0.004235144344830025
],
[
0.01459574535753955,
0.004235144344830025,
0.008634334604815625
]
] | false | null | null | null | null | null | 6.217054 | 1.645742 | null | CO_7757070317422559969159282 | 7757070317422559969159282640767144684464879071644617338927245397799572096627575902272847234919615779559532238193970045885796037952516995227756695868297040 | 6002185226399299144740971290024808507772767393335305198608951380721790341864550371273782011054437777399971538185783597300194454049359155350884039945261259 | [
[
4.446206319741506,
0,
0
],
[
-2.343465316100068,
5.353504286514654,
0
],
[
0,
0,
19.660714417241824
]
] | [
[
2.6410881142184155,
1.9677206548377388,
6.708737658869244
],
[
1.7645450410146462,
2.5341930195482965,
3.6356281119182716
],
[
0.490138374845811,
2.973398158451444,
13.39711093126567
],
[
-0.10519170565410452,
2.2593479129627463,
16.163479349987817
],
... | [
true,
true,
true
] | In10Mg4Rh2 | In5Mg2Rh | A5B2C | [
"In",
"Mg",
"Rh"
] | [
0.625,
0.25,
0.125
] | [
12,
12,
12,
12,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
45,
45
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm005997300_AB2C5_430_spg63_0_0_rattled-500-subsampled_maz1h1__file_ix_13341"
] | 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 AL... |
PO_4908416419139755940130701 | 4908416419139755940130701945939636371720407203464571273780827230701144554223745556285964605387734594761095148935157327389626897332927459223644139154613135 | 2025-04-16T21:13:40 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -78.64027 | [
[
1.45165889,
-0.22181963,
1.45295999
],
[
-0.03997901,
-0.49601957,
2.97290817
],
[
0.02181129,
-0.37238021,
0.18756473
],
[
-0.79202964,
-0.09694187,
0.53159266
],
[
-4.71746183,
7.1154648,
-5.58018605
],
[
-0.47917675,
0.4369... | [
[
-0.0034781292384715346,
0.024245132047678922,
-0.02536538637026653
],
[
0.024245132047678922,
-0.0004777164327974196,
0.0217651654394931
],
[
-0.02536538637026653,
0.0217651654394931,
-0.021717509941335925
]
] | false | null | null | null | null | null | 10.199155 | 3.480257 | null | CO_1294853411265396304245526 | 12948534112653963042455265351924048176404325690308190120100451863008254607277809891330262764062330865655381847066850669122980330611088302125403234872734036 | 2542401777149927554488256401097497262707873045559480073144215464810878291402234380664609829421745089469277692914490638564864281224233447849812282109966477 | [
[
8.8105847105061,
0,
0
],
[
0,
8.860656828996577,
0
],
[
0,
-4.18943286392884,
8.067552385152082
]
] | [
[
8.493274994478229,
4.917496572209998,
7.583853076901545
],
[
4.483859448204696,
0.20092666991253072,
7.828878320351559
],
[
7.104417430208058,
5.768394808913991,
2.193303571976142
],
[
1.804176180760659,
2.8690163522566388,
1.487920342267423
],
[
... | [
true,
true,
true
] | Pb4Pm10Si4 | Pb2Pm5Si2 | A5B2C2 | [
"Pb",
"Pm",
"Si"
] | [
0.2222222222222222,
0.5555555555555556,
0.2222222222222222
] | [
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
14,
14,
14,
14,
82,
82,
82,
82
] | 18 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm003313305_A2B2C5_59_spg64_2_0_rattled-500-subsampled_01f0j8__file_ix_23007"
] | 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 AL... |
PO_4909130100470369030052542 | 4909130100470369030052542454219577840417634003839118593486715301823316025794930837218764616926207273689549507148025919783108978495059424865712387110651465 | 2025-04-16T17:18:32 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -61.411487 | [
[
0.70860718,
0.54674865,
-0.0968192
],
[
0.30031288,
-0.33639367,
0.73140349
],
[
0.87382271,
1.15050144,
-0.70314634
],
[
0.12019458,
6.4930652,
-0.11952168
],
[
3.10316832,
-0.47648007,
0.66616728
],
[
-1.55546467,
-0.5029458... | [
[
-0.012368647197026933,
0.005309569846770292,
-0.004486791123197496
],
[
0.005309569846770292,
-0.00857244399381015,
0.0009755280377387967
],
[
-0.004486791123197496,
0.0009755280377387967,
0.004827570874263503
]
] | false | null | null | null | null | null | 6.500805 | 2.320773 | null | CO_1946848887056241960294307 | 1946848887056241960294307819042416226727298157522369515720679157543020200922115288991344246286808894547273489632865726855089672943600452157661274296200599 | 7234169921363242529286937667871533108267307344425021662697526179472760018288960085204010331296094472288613387106427635901786873020564043881776169393545158 | [
[
6.801602955402041,
0,
0
],
[
0,
9.374078546958911,
0
],
[
0,
0,
12.271592216013861
]
] | [
[
4.033135962078617,
7.843816552320192,
0.3665465649203721
],
[
0.5154936471774644,
6.276126791547098,
2.820798576735568
],
[
3.8312330004175523,
2.460774833340542,
3.585056917120395
],
[
0.29011545296186186,
1.3300487346455752,
6.1444797430124245
],
[... | [
true,
true,
true
] | Ba6In2Se8 | Ba3InSe4 | A4B3C | [
"Ba",
"In",
"Se"
] | [
0.375,
0.125,
0.5
] | [
56,
56,
56,
56,
56,
56,
49,
49,
34,
34,
34,
34,
34,
34,
34,
34
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm003556815_AB3C4_22_spg31_0_0_rattled-500-subsampled_fuwlnb__file_ix_23186"
] | 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 AL... |
PO_4909379244186516655289510 | 4909379244186516655289510281974487330293194862549524270848987659224782258407029133490611530939166253169257724829715763980400297068914304369460864361914158 | 2025-04-16T17:41:42 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -19.648336 | [
[
-0.55640868,
0.41790075,
-0.25496623
],
[
0.13109802,
1.09705331,
0.69715893
],
[
1.70854376,
1.32910859,
0.38178912
],
[
-2.11958782,
2.06500319,
-1.0390044
],
[
0.59145626,
0.93846658,
0.39591274
],
[
2.56212755,
-4.01152998... | [
[
-0.02955452804969553,
-0.014790480148916176,
0.00009009885559803071
],
[
-0.014790480148916176,
-0.058228139699989814,
0.0009638941362337972
],
[
0.00009009885559803071,
0.0009638941362337972,
-0.006824553596681718
]
] | false | null | null | null | null | null | 4.994171 | 2.240744 | null | CO_4052299713553204036651815 | 4052299713553204036651815271396602973981368494346487415748910847460510932572012751651699507292908159908231975721988138090371795698195575215791498024661782 | 12851266051819667282590208468420757923105541207364605015395185185441869247986418366414755351075043425372792119630983444225979660541745334369099161714921123 | [
[
8.93273570602269,
0,
0
],
[
0,
8.66969781062718,
0
],
[
0,
0,
4.106906717787024
]
] | [
[
0.7806131593020993,
0.11986767157675045,
4.059738033761109
],
[
4.787904426685507,
4.007600443429797,
3.628493028002088
],
[
3.648680835407911,
7.394793191542791,
0.6492037516007982
],
[
8.163137094502384,
5.40731142940982,
3.822292228299355
],
[
... | [
true,
true,
true
] | Cd4Sn4Sr2 | Cd2Sn2Sr | A2B2C | [
"Cd",
"Sn",
"Sr"
] | [
0.4,
0.4,
0.2
] | [
38,
38,
48,
48,
48,
48,
50,
50,
50,
50
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm003021303_AB2C2_3_spg127_3_0_rattled-500-subsampled_1ut2zb__file_ix_37525"
] | 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 AL... |
PO_4912250552234997115208817 | 4912250552234997115208817078165692680605637535771476914736584805350425814493018337202234264822098318302871880084017203932623855619508372142800927474393160 | 2025-04-16T16:59:46 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -62.270762 | [
[
6.02777998,
7.76594612,
0.61301427
],
[
5.40608359,
-3.48123229,
-3.64583066
],
[
5.70200532,
-1.86217984,
1.56615841
],
[
7.51941262,
-11.54207143,
-4.95576603
],
[
0.05324483,
-0.13606294,
0.5403919
],
[
0.00900362,
-2.17163... | [
[
-0.14186855892735795,
-0.003366890325928291,
0.05588551793390394
],
[
-0.003366890325928291,
-0.15201093124077125,
-0.016759052223963147
],
[
0.05588551793390394,
-0.016759052223963147,
-0.1592029676869443
]
] | false | null | null | null | null | null | 14.639692 | 6.75489 | null | CO_9001708076261188801812202 | 9001708076261188801812202571424876460247507075447418757135150706700728981213830750846645014499818286566880883747756154612688469456374890701519017441364655 | 8023479352862259511436742144217807803487506025907078727603121104647495383803869807856057825429680001740974504316101154233223963431125390090667368984181340 | [
[
5.557233069583756,
0.046542995781211,
0
],
[
-2.6929047748921664,
5.220343443914902,
0
],
[
0,
0,
7.873828811453076
]
] | [
[
-0.503991469384081,
5.130739111756042,
1.355437333747027
],
[
2.141810223058017,
0.9323075683984141,
3.7092790212675166
],
[
2.185907713108958,
0.05334685569993616,
6.140450414181421
],
[
-1.0789274909703903,
3.3416144156409167,
0.6810967563561424
],
... | [
true,
true,
true
] | Ca3Cu3Os6 | CaCuOs2 | A2BC | [
"Ca",
"Cu",
"Os"
] | [
0.25,
0.25,
0.5
] | [
20,
20,
20,
29,
29,
29,
76,
76,
76,
76,
76,
76
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm004250055_ABC2_6851_spg65_3_0_rattled-500-subsampled_7tdv8m__file_ix_7012"
] | 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 AL... |
PO_4912992192152138436089492 | 4912992192152138436089492573298919287970617847258050594378463822635220216342043370147563535090013032477661365743865394625803790778695269154219364291887663 | 2025-04-16T21:28:46 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -62.041177 | [
[
-0.75084,
-0.0292097,
0.20151248
],
[
-0.11475879,
0.04711633,
0.18010038
],
[
2.15297812,
-2.12150464,
-0.18112343
],
[
0.13170116,
-0.03472931,
0.42045966
],
[
0.037146,
0.26218046,
0.18794415
],
[
-1.30110196,
-0.387258,
... | [
[
0.014501372750276997,
-0.0017514117879206543,
-0.004689731991750207
],
[
-0.0017514117879206543,
0.028201754571501984,
0.0040411810882417295
],
[
-0.004689731991750207,
0.0040411810882417295,
-0.0010497694499874706
]
] | false | null | null | null | null | null | 3.02802 | 1.549579 | null | CO_3137746756077265395903944 | 3137746756077265395903944270421110233955524324524841118789847103412920462029194251189871174004599263502817115027252418150606958245627703502108410981407570 | 6326174628012969905726524694964101930382241625421377332673365625721167396640903290700366309871261287834639864327618656191060679587145352298169039609469890 | [
[
7.643304992887832,
-0.0025307476969582,
-1.0218296036699441
],
[
0.0003735349673978,
7.434370353320596,
0.005477197656878
],
[
-1.5064612562337532,
-0.0022590841439238,
7.588717701748016
]
] | [
[
0.19199901045222467,
2.0239139259630075,
3.5491967523386663
],
[
4.0723647250907025,
5.503002084857153,
-0.4881033036959816
],
[
6.6555354534062605,
6.221166609947485,
3.0272546845000177
],
[
2.015785097017278,
1.9253019124700588,
6.661391171983011
],
... | [
true,
true,
true
] | Ce7In2Tc2 | Ce7In2Tc2 | A7B2C2 | [
"Ce",
"In",
"Tc"
] | [
0.6363636363636364,
0.18181818181818182,
0.18181818181818182
] | [
58,
58,
58,
58,
58,
58,
58,
49,
49,
43,
43
] | 11 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm003321537_A2B2C7_243_spg65_4_0_rattled-500-subsampled_3auqlc__file_ix_38479"
] | 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 AL... |
PO_4912013256990858857185705 | 4912013256990858857185705690274337730557177475143410491395266067587176454272455477989884230585498821024527352123406336910801183843479576199738741249672408 | 2025-04-16T21:23:51 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -30.65481 | [
[
0.24935847,
0.18688765,
0.2131058
],
[
0.03775641,
-0.08308752,
-0.12225655
],
[
-0.17615885,
0.7343814,
0.20506312
],
[
-0.3346054,
0.23177005,
-0.36684796
],
[
-0.04179014,
-0.88157287,
0.10238431
],
[
-2.08397029,
0.3496211... | [
[
0.00035890521839775433,
0.0017524250688404504,
-0.004070109284670447
],
[
0.0017524250688404504,
-0.005477117432670006,
-0.0025536508471563388
],
[
-0.004070109284670447,
-0.0025536508471563388,
0.001884903930561711
]
] | false | null | null | null | null | null | 2.431721 | 0.900994 | null | CO_1120455130862939076029605 | 11204551308629390760296059978934705756398539746768286186485686443269048203680758279816290759063992700256245677290568296828030104856367224101209025616148993 | 5011095067828969512292536211775427930978590301042872333279207915484265558228540853856237380009257552972126944792459911907104253173512750855727106941523087 | [
[
12.628225853060714,
0,
0
],
[
0,
5.9130054036092075,
0
],
[
3.1971714076224895,
3.1388219359527887,
5.397220117576915
]
] | [
[
2.9923549066685133,
2.82083234503719,
4.771464424686442
],
[
9.337750039283112,
3.2161154149216853,
5.061344032969502
],
[
6.556216880627351,
2.88998111431407,
1.934375292309749
],
[
3.321897953879691,
5.975405898547666,
2.5706976910292085
],
[
1... | [
true,
true,
true
] | Ba4K2Pd4 | Ba2KPd2 | A2B2C | [
"Ba",
"K",
"Pd"
] | [
0.4,
0.2,
0.4
] | [
19,
19,
56,
56,
56,
56,
46,
46,
46,
46
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm002927799_AB2C2_40_spg139_3_0_rattled-500-subsampled_zuwqd9__file_ix_30527"
] | 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 AL... |
PO_4912180352269231317968275 | 4912180352269231317968275261253823683531970949821785214604120554301999591165143678244478458950433900774927400865659928358484358956193166069228139342930688 | 2025-04-16T18:27:12 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -117.225056 | [
[
4.70818037,
-8.56970875,
10.83434602
],
[
0.00970485,
-8.71664519,
-0.68706207
],
[
-16.53497533,
30.49510545,
16.13189559
],
[
1.12499815,
4.53002745,
-1.51107373
],
[
1.65707911,
-1.90197064,
1.40151449
],
[
-2.52517362,
1.0... | [
[
-0.05559025725611188,
0.06639767174163475,
0.032421186435152856
],
[
0.06639767174163475,
-0.194776009566398,
-0.014701521205095843
],
[
0.032421186435152856,
-0.014701521205095843,
-0.0569501440511845
]
] | false | null | null | null | null | null | 38.256959 | 9.605573 | null | CO_1322967193819438139944112 | 13229671938194381399441129957958831072073105788513377163451087103400669629692216688630307319981879901956747231959375891603589646369581182666185390074012743 | 2635763870994716184833436880683264431760607185428691491950159638171841196470633340386288389489523653339908072358086797381257780579549309282754987249991510 | [
[
7.217754051021193,
-0.1609231154632538,
-0.2295721489971217
],
[
-1.6051000927085313,
6.491843093955407,
-0.2279607409227097
],
[
-1.8484449144567396,
-2.6565324819754483,
6.704031003293773
]
] | [
[
3.1508460307581134,
3.598037478473352,
5.792809730639482
],
[
1.1977228933961976,
-0.18939075972029995,
6.327251556731595
],
[
0.7024103617049678,
4.532269822806857,
3.270163240763302
],
[
4.931950834147045,
1.9734808416938325,
2.735077269173096
],
[... | [
true,
true,
true
] | Cu4LaNb3O12 | Cu4LaNb3O12 | A12B4C3D | [
"Cu",
"La",
"Nb",
"O"
] | [
0.2,
0.05,
0.15,
0.6
] | [
57,
41,
41,
41,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm004707552_AB3C4D12_99_spg155_1_0_rattled-500-subsampled_ibhq9o__file_ix_7056"
] | 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 AL... |
PO_4913775659840769750879620 | 4913775659840769750879620316935245158413346291056748197849218176975546762760667552654294179034578480537511309262882721032285095649430239056447492383975310 | 2025-04-16T18:56:42 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -76.204508 | [
[
-5.63775949,
3.43623478,
-2.75121439
],
[
-0.44902032,
3.23942939,
0.54762369
],
[
4.75098081,
1.059966,
1.69405311
],
[
-0.02465535,
-0.02074099,
0.96624043
],
[
0.15551406,
1.45511902,
0.84570228
],
[
-2.37504563,
-2.2903300... | [
[
-0.1459214768427109,
0.050062126627431563,
0.026217541084219524
],
[
0.050062126627431563,
-0.18245859710774778,
0.0168237915752016
],
[
0.026217541084219524,
0.0168237915752016,
-0.15574580423936243
]
] | false | null | null | null | null | null | 7.152707 | 3.692568 | null | CO_6133276163258313872458107 | 6133276163258313872458107757465022464766796351055675385748091781310507798115640239541144323660444696673800828681667363284547197951285832084667554966112182 | 4355272015052869890144209019752066159788887185191436189529085091167252338174246008426693105145932327859150054130382150333309880009079532301596057799880642 | [
[
9.413777841444963,
0.0005198625846479,
0.0026168771928369
],
[
-4.302559952836566,
7.615348855778182,
-0.0297417254528318
],
[
-0.0016594216010257,
-4.945774479544609,
6.609038516389138
]
] | [
[
0.8845298316624638,
-2.2278142698495893,
4.308848948788059
],
[
5.079377941982697,
-2.992598307231927,
4.3965862653523455
],
[
1.6525742474048957,
1.5212459844762831,
3.8618870388132724
],
[
6.745888340708879,
1.3809013697606654,
2.624981459851886
],
... | [
true,
true,
true
] | Ce3LiSe8Sm3 | Ce3LiSe8Sm3 | A8B3C3D | [
"Ce",
"Li",
"Se",
"Sm"
] | [
0.2,
0.06666666666666667,
0.5333333333333333,
0.2
] | [
3,
58,
58,
58,
62,
62,
62,
34,
34,
34,
34,
34,
34,
34,
34
] | 15 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm004689249_AB3C3D8_3_spg12_1_0_rattled-500-subsampled_xlbfft__file_ix_36567"
] | 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 AL... |
PO_4913359053164264107824255 | 4913359053164264107824255737968417262712303388548334255723238638390974087948283213142099731366204790679501727666056335501290528878026138293475793439399941 | 2025-04-16T18:46:05 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -40.413344 | [
[
0.13927509,
-1.00682317,
-0.76442794
],
[
0.49366758,
0.71931372,
0.97210228
],
[
3.24908355,
2.55285239,
4.1370654
],
[
-0.38355774,
-4.40238026,
-0.62098352
],
[
0.60448259,
2.07794229,
2.17339697
],
[
-1.45477668,
-3.193625... | [
[
-0.028444792364554772,
0.007112154956617878,
-0.011645001395466623
],
[
0.007112154956617878,
-0.011406387037950218,
-0.013035622323942977
],
[
-0.011645001395466623,
-0.013035622323942977,
-0.017062904535674526
]
] | false | null | null | null | null | null | 5.847128 | 2.820219 | null | CO_6078946070856692236426472 | 6078946070856692236426472696008136093307218940751022382907423080353672260018498023437268449943010153512764235652808604569197223472308645750268914703253521 | 10044143108642236461389126413581508331574094192242142989969819065814898177548613252798512277927164449363128279247850697138190574098557242686147096140050082 | [
[
8.750037427549149,
0,
-2.9854863917990966
],
[
0,
5.05883848201226,
0
],
[
0.1181292775706741,
0,
8.764299197898636
]
] | [
[
0.5421042093206205,
3.0190022889063615,
2.947741695650725
],
[
3.6946278714515635,
2.0903906164521064,
4.3594781218669665
],
[
5.04333225941323,
1.927504569824596,
0.5908605455920786
],
[
8.691453124245726,
3.0093056308615096,
3.715722435366924
],
[
... | [
true,
true,
true
] | Pb6Tl2Tm4 | Pb3TlTm2 | A3B2C | [
"Pb",
"Tl",
"Tm"
] | [
0.5,
0.16666666666666666,
0.3333333333333333
] | [
69,
69,
69,
69,
81,
81,
82,
82,
82,
82,
82,
82
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm005824089_AB2C3_57_spg65_0_0_rattled-500-subsampled_f9yotx__file_ix_3403"
] | 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 AL... |
PO_4913850868474091941242177 | 4913850868474091941242177635919475943599618882581317932231717949186875133338387256805442042121289400717292475213574540188417634775423645078643725683650917 | 2025-04-16T19:49:39 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -30.379986 | [
[
-0.11339534,
0.47010772,
0.27959506
],
[
-1.57663809,
-0.52617754,
-2.0080196
],
[
1.84223921,
1.49233704,
1.26441433
],
[
-0.02522822,
0.1393098,
0.18840148
],
[
1.11873053,
0.14220745,
1.49943041
],
[
-3.04491081,
-0.0016882... | [
[
-0.018463970336322112,
0.0000073085294392531936,
0.004326570413653112
],
[
0.0000073085294392531936,
0.025455488989494558,
-0.0107038561431741
],
[
0.004326570413653112,
-0.0107038561431741,
-0.041288998023806395
]
] | false | null | null | null | null | null | 5.223643 | 2.106813 | null | CO_1118211903087025114792008 | 11182119030870251147920080183815427239419940134654287016270704855461600567969082606038711313715104888209660672801827258126429733769853648088476294103060076 | 7722772682670020536347611024104173394003363910231448306268410969495567807929871599175191419066956122507630824682872329619165887767091752856257073281807487 | [
[
9.880262424221403,
0,
0
],
[
0,
6.721418005284837,
0
],
[
0,
0,
4.522305641337069
]
] | [
[
2.4456959183922757,
3.5794884277618335,
1.8250947469056433
],
[
7.692338719182919,
3.2015206247962067,
2.2249385808164
],
[
9.34598159220132,
3.7432916298904884,
4.0853929979213115
],
[
5.241210605938331,
3.2101249125121827,
4.0783118458426975
],
[
... | [
true,
true,
true
] | Ca2Ni4Rb2Y2 | CaNi2RbY | A2BCD | [
"Ca",
"Ni",
"Rb",
"Y"
] | [
0.2,
0.4,
0.2,
0.2
] | [
37,
37,
20,
20,
39,
39,
28,
28,
28,
28
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm001516790_ABCD2_2_spg123_4_0_rattled-500-subsampled_8ngd7c__file_ix_28705"
] | 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 AL... |
PO_4915381692272355974901678 | 4915381692272355974901678830238157378692373436717335230054890702304762371442237009847638730793202067472151513537796289534847586809482514629372404394120679 | 2025-04-16T17:32:52 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -35.801598 | [
[
-3.16833696,
3.84534598,
-2.71857673
],
[
-0.5739465,
-1.47948183,
-0.39569698
],
[
0.2312311,
0.03002169,
0.43609459
],
[
0.28228311,
0.41730659,
0.32327153
],
[
-0.72569826,
-1.07284031,
-0.6412719
],
[
0.82417786,
-0.919711... | [
[
0.0005738808681036023,
0.010039136441754276,
0.0008886454349140882
],
[
0.010039136441754276,
0.000687151594716367,
-0.0016686779942307844
],
[
0.0008886454349140882,
-0.0016686779942307844,
0.014824599748647138
]
] | false | null | null | null | null | null | 5.675888 | 1.684105 | null | CO_5235751343183024095522391 | 5235751343183024095522391276447235873827379844957619973786201532873210419889044919985702338612635398194316691062646323859751312098874671574651279041280623 | 9762583611469065185741520156297870415318106978587785160326622992402996720162328337303584653349601287692855054919835476308942581083569151758128463189980813 | [
[
7.100714846467857,
0.4563204143692536,
3.587756430085544
],
[
-1.2354426235170999,
6.848560287860751,
3.597576418748742
],
[
-0.2332322194590416,
-0.2906775870826591,
9.861630463756388
]
] | [
[
5.337161376210894,
6.757671059158041,
7.95888297345032
],
[
4.9842808340434965,
2.676478607385879,
7.998808105061093
],
[
2.604506229473883,
3.7995675942043157,
12.166420874563109
],
[
0.30495671189736395,
5.890963708859301,
8.684932307083727
],
[
... | [
true,
true,
true
] | Br7In3Pa | Br7In3Pa | A7B3C | [
"Br",
"In",
"Pa"
] | [
0.6363636363636364,
0.2727272727272727,
0.09090909090909091
] | [
91,
49,
49,
49,
35,
35,
35,
35,
35,
35,
35
] | 11 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm005954026_AB3C7_200_spg8_4_0_rattled-500-subsampled_jih0ho__file_ix_8750"
] | 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 AL... |
PO_4915448087991503279539722 | 4915448087991503279539722109605655814148134454670376772642817910702276790081412079876653858882652109316674033079813587684991471037772198737959353304559384 | 2025-04-16T17:28:31 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -56.865296 | [
[
1.50931437,
-0.10809155,
-1.28033285
],
[
1.05152695,
0.43501071,
0.31129444
],
[
5.24299203,
2.44850111,
1.2047696
],
[
0.19981941,
1.07151017,
-0.35704406
],
[
-1.03097864,
-1.27021053,
-1.25338618
],
[
-3.25089334,
1.389388... | [
[
-0.043463390100667736,
0.02211006040789183,
-0.009399078066362459
],
[
0.02211006040789183,
-0.07895140861988043,
0.00894926166619545
],
[
-0.009399078066362459,
0.00894926166619545,
-0.033304722411538014
]
] | false | null | null | null | null | null | 14.179473 | 3.864167 | null | CO_1316511714647202475643980 | 13165117146472024756439804284084189603204095235300375827021335568594364156939643696982713597924981090875879118699780169730085763362386786204634696007775857 | 6642613868840412577490295226866146103930007250672156735967015681439400740030890785510288613563754778621440675112123813598149910967029821797483385128770307 | [
[
4.940653738148325,
0,
0
],
[
5.453308621662529,
8.8190090268799,
0
],
[
5.11167092424477,
2.7861829265428364,
8.403567055132156
]
] | [
[
7.230571912909958,
4.642201143117841,
4.15765175894008
],
[
9.672621106810096,
5.8676505128447065,
7.622430568437185
],
[
10.29917383870903,
7.921471174086783,
3.129553492613161
],
[
13.183557524668439,
9.8017782742572,
8.115043034429199
],
[
5.5... | [
true,
true,
true
] | Au4Li4Lu4Sc4 | AuLiLuSc | ABCD | [
"Au",
"Li",
"Lu",
"Sc"
] | [
0.25,
0.25,
0.25,
0.25
] | [
3,
3,
3,
3,
71,
71,
71,
71,
21,
21,
21,
21,
79,
79,
79,
79
] | 16 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm001373077_ABCD_1_spg216_4_0_rattled-500-subsampled_oz4j86__file_ix_3220"
] | 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 AL... |
PO_4927795259162591900967173 | 4927795259162591900967173589295230747476128013637758463790231639399516090983325824551155113337851913241853778774999308703588978205689348891152491195086802 | 2025-04-16T21:37:17 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -18.392879 | [
[
0.13043094,
0.35631675,
0.47897882
],
[
0.28002032,
0.17472394,
-0.04514072
],
[
0.29613743,
0.1088809,
0.17088216
],
[
-0.08081989,
-0.03626868,
-0.05157579
],
[
0.23213688,
-0.16094286,
-0.03482982
],
[
-0.08831304,
0.117338... | [
[
-0.0011697285965040591,
0.00020693971606853696,
8.757960775256871e-7
],
[
0.00020693971606853696,
-0.0034151634588625254,
-0.0005746737457323906
],
[
8.757960775256871e-7,
-0.0005746737457323906,
-0.0005502204304790215
]
] | false | null | null | null | null | null | 1.62588 | 0.556664 | null | CO_7080592997932849921390889 | 7080592997932849921390889483569521187133323104171498966276960716627702271393350677645091386513146268007889765102316708206502680623707473494677044387852777 | 6328262814025528371970957605922401807188414576991624109057085177047088211177019393196254496069856979658577598934471436510801711415702902864877766050359358 | [
[
11.673400553030334,
1.2211483817996884,
-0.8032845740225413
],
[
-1.0125264254167936,
11.660832017872735,
-0.8852601624467249
],
[
0.9825684090537966,
1.2091189795492785,
12.154508542054186
]
] | [
[
3.535070369187769,
3.684382707560245,
6.300794630126432
],
[
2.359964034241559,
6.866722876687541,
2.3763772024360157
],
[
6.54575689146469,
4.494525704029394,
2.02808405789017
],
[
8.460849107294568,
9.65863117529562,
3.475921794888846
],
[
8.06... | [
true,
true,
true
] | AuCs12Na6 | AuCs12Na6 | A12B6C | [
"Au",
"Cs",
"Na"
] | [
0.05263157894736842,
0.631578947368421,
0.3157894736842105
] | [
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
11,
11,
11,
11,
11,
11,
79
] | 19 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm006125050_AB6C12_240_spg166_1_0_rattled-500-subsampled_sd6twc__file_ix_1308"
] | 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 AL... |
PO_4933062001254519676292803 | 4933062001254519676292803082607410641871690607418716321281699951471389654713772752201769198547343696507380958604675218229843619736964603622589837469892639 | 2025-04-16T21:23:51 | DS_h7gnyidyqcxe_0 | 1 | VASP | PBE+U | -50.387974 | [
[
-0.6991554,
0.11290253,
1.82318561
],
[
0.21347179,
0.37270796,
-1.2592265
],
[
0.10187606,
-0.27663943,
-2.82741197
],
[
-0.52471049,
0.34018491,
-1.01779513
],
[
-0.84179358,
-0.80780292,
-2.44326706
],
[
0.794811,
-0.340033... | [
[
-0.031620220787333564,
-0.007183392140158235,
-0.009240151408905143
],
[
-0.007183392140158235,
-0.02469819351142538,
-0.0013017832977481431
],
[
-0.009240151408905143,
-0.0013017832977481431,
-0.005722370306104021
]
] | false | null | null | null | null | null | 3.873479 | 2.076595 | null | CO_1869077246408216484388310 | 1869077246408216484388310765198676942619585144783299875941956450407351022087688602097394700674073078343077073326353830182851301559278862454895371955276094 | 315821678579643744120876129800843684180094301346108237606169797206779572211659494035603985985869011078844147127493884388587132945564846135603941627650680 | [
[
9.69052855434489,
0,
0
],
[
0,
6.264576305843912,
0
],
[
0,
0,
4.720026525642635
]
] | [
[
9.26148365128302,
6.237452852936744,
1.957323085494833
],
[
1.965978768567234,
0.10710787222589502,
0.17089746215961835
],
[
4.128632403303642,
5.593761857005802,
2.559817062302136
],
[
6.799765686262191,
6.160963595410723,
0.05902066908079194
],
[
... | [
true,
true,
true
] | I2N2Tl2Y4 | INTlY2 | A2BCD | [
"I",
"N",
"Tl",
"Y"
] | [
0.2,
0.2,
0.2,
0.4
] | [
39,
39,
39,
39,
81,
81,
53,
53,
7,
7
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm001577116_ABCD2_45_spg123_1_0_rattled-500-subsampled_3cer8e__file_ix_29540"
] | 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 AL... |