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_1000137549504316872396401 | 10001375495043168723964014216629706860415435799062382014160974619564564536486399504151536919213095429412044278101980514555218115222161451360150777850301594 | 2025-04-16T18:16:00 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -8.51844 | [
[
-0.6276258230209351,
-0.03990212827920914,
-7.351848602294922
],
[
0.679246187210083,
0.05743686109781265,
7.340744972229004
],
[
-0.42787599563598633,
0.12069281190633774,
-6.218348026275635
],
[
0.3762572407722473,
-0.1382361799478531,
6.22948074340820... | [
[
19.009563446044922,
-0.49624401330947876,
1.792009949684143
],
[
-0.49624401330947876,
20.291461944580078,
-0.14257800579071045
],
[
1.792009949684143,
-0.14257800579071045,
20.174560546875
]
] | true | null | null | null | null | null | 7.378698 | 6.806902 | null | CO_1590396010679184162008903 | 1590396010679184162008903148325526672414806641594978506369469601541575488674803675249465681092754418393039848179947317411560145414915807786358269602882568 | 12335166796084429992452743025098496908112210094658609519425518506312219324610310440859496058951725299703241860419978765572526650680725855680871235479139765 | [
[
3.563908100128174,
0,
0
],
[
1.781954050064087,
3.086435079574585,
0
],
[
0,
0,
11.601869583129883
]
] | [
[
0.28502199053764343,
0.3942759931087494,
0.7120519876480103
],
[
3.7620620727539062,
2.4341039657592773,
2.3337550163269043
],
[
5.105873107910156,
2.8111801147460938,
6.452702045440674
],
[
1.4669640064239502,
0.7837650179862976,
8.20816707611084
]
] | [
true,
true,
true
] | Pb4 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82
] | 4 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter3_2_mp-1186444_157_ssschf_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/6007/MD_4494083289374521161766007.json | null | {"materials-project-id": "mp-1186444", "temperature": 157, "hash": "4494083289374521161766007364110082777995153663735916081210872555972128605949441230063046292730589656083432799624180381839003255074920636199451096946166455", "id": "MD_4494083289374521161766007"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1000482199259394406510571 | 10004821992593944065105717644026162383838981370505179613892432295463278448244677306874139819230185218752738811021359250699338967804180420962017011964257038 | 2025-04-16T15:43:17 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -53.700981 | [
[
-0.0024352099280804396,
-0.012865389697253704,
-0.06551468372344971
],
[
-0.39474788308143616,
0.024654870852828026,
-2.012064218521118
],
[
0.009829279966652393,
-0.006916650105267763,
-0.08813031017780304
],
[
-0.3933503031730652,
-0.05229682847857475,
... | [
[
-3.784553050994873,
0.02921300008893013,
4.5629119873046875
],
[
0.02921300008893013,
13.110489845275879,
0.13167999684810638
],
[
4.5629119873046875,
0.13167999684810638,
14.915329933166504
]
] | true | null | null | null | null | null | 2.077726 | 1.057187 | null | CO_1537664923106264777747221 | 1537664923106264777747221072898470171159110759380536088415991705721969967636459210444792030246200675705164332175929414324231248143861431795885298695149631 | 8369357144517037218475141784853735380884871769081940668616535258316824929486895954261841499127065949359374733015995932844370277514103659823374595887502433 | [
[
8.008835792541504,
0,
0
],
[
0,
8.008835792541504,
0
],
[
2.402651071548462,
0,
8.008835792541504
]
] | [
[
2.0022530555725098,
2.0066869258880615,
1.9983489513397217
],
[
2.008105993270874,
1.998466968536377,
6.004148006439209
],
[
1.9953099489212036,
6.014664173126221,
2.005671977996826
],
[
2.000520944595337,
6.011066913604736,
6.006972789764404
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T157_3_mp-22692_elastic_B222_dist03_10_ssschf_18"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7370/MD_9333374068628620670627370.json | null | {"materials-project-id": "mp-22692", "hash": "9333374068628620670627370462947927221293441062374905814648084432977872035415094077775471005469168769322816698781386115705191203409732106762127534452025292", "id": "MD_9333374068628620670627370"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1000528871698529010437040 | 10005288716985290104370406318101582726567481519101523455369348489316999653384810722474976824329295274746436294015110742497897950535595308570576398653565136 | 2025-04-16T19:57:19 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -90.04377 | [
[
-1.042950987815857,
-1.2461717128753662,
0.6713423728942871
],
[
0.22421281039714813,
-1.0189540386199951,
-0.013478949666023254
],
[
-1.5245305299758911,
-0.23767754435539246,
-1.2820570468902588
],
[
0.41419467329978943,
-0.22941553592681885,
-0.097878... | [
[
152.10623168945312,
0.43108901381492615,
0.6435629725456238
],
[
0.43108901381492615,
148.1322021484375,
-0.5650560259819031
],
[
0.6435629725456238,
-0.5650560259819031,
144.60287475585938
]
] | true | null | null | null | null | null | 2.006079 | 1.12978 | null | CO_2473397041135261919660093 | 2473397041135261919660093707919116883719357505748961856261711926524438960136726629258980824451221359474329814477023847921672980093531398604354506414459300 | 10445354713875320124427593086773869794659696644661241000373510350473320022302420339199208323371219012533628693370078449633863007018091925424561931925093001 | [
[
10.101067543029785,
0,
0
],
[
0,
10.101067543029785,
0
],
[
0,
0,
7.0707478523254395
]
] | [
[
0.10126899927854538,
0.16656599938869476,
0.8862969875335693
],
[
9.836944580078125,
0.1600620001554489,
4.817343235015869
],
[
0.21783199906349182,
5.071029186248779,
1.414368987083435
],
[
0.06431099772453308,
5.0910491943359375,
4.590583801269531
],... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter3_0_mp-20483_elastic_B222_dist03_5_630_ssschf_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7910/MD_9366125194156827136547910.json | null | {"materials-project-id": "mp-20483", "temperature": 630, "hash": "936612519415682713654791020803511302999482037991704040802076483130329460553407629134369906077935503913783414612083765329042119915110795257985393087959680", "id": "MD_9366125194156827136547910"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1000565810778053435418274 | 10005658107780534354182744490609873176854717157972708717502667304434229077151960965464231354408581965003557860657265739161088434359632955556689933177901614 | 2025-04-16T15:14:03 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -53.233368 | [
[
-0.14285361766815186,
-0.1430082768201828,
0.058143820613622665
],
[
-0.3264506757259369,
-0.02140682004392147,
-0.001984500093385577
],
[
-0.03907578065991402,
-0.11128993332386017,
-0.2102229744195938
],
[
-0.24956686794757843,
-0.04741226136684418,
0.... | [
[
-7.279049873352051,
-0.22481200098991394,
-0.047293998301029205
],
[
-0.22481200098991394,
-10.273137092590332,
0.002400000113993883
],
[
-0.047293998301029205,
0.002400000113993883,
-10.028119087219238
]
] | true | null | null | null | null | null | 0.335878 | 0.177668 | null | CO_2912584990115963220913568 | 2912584990115963220913568353398252620384704418575344803558269237834984415168655941293264286756625638800902673571300962895134856948158256156172992290209244 | 10926309938709000973022694510721022217112275321416275473904527181277621724511887992640666683747074190367731743025278904879580264783505629698665756184915422 | [
[
10.411486625671387,
0,
0
],
[
0,
8.008835792541504,
0
],
[
0,
0,
8.008835792541504
]
] | [
[
1.9976060390472412,
2.052145004272461,
1.9595229625701904
],
[
2.0680038928985596,
1.959028959274292,
6.003880977630615
],
[
1.9189289808273315,
6.09762716293335,
2.0411059856414795
],
[
1.9818300008773804,
6.057208061218262,
6.037013053894043
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_3_mp-22692_elastic_B222_dist03_0_ssschf_12"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7370/MD_9333374068628620670627370.json | null | {"materials-project-id": "mp-22692", "hash": "9333374068628620670627370462947927221293441062374905814648084432977872035415094077775471005469168769322816698781386115705191203409732106762127534452025292", "id": "MD_9333374068628620670627370"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1000676434317620337375972 | 1000676434317620337375972515606158311347134885885047806914794036577237962968548019630236650166236622151280514867968572277869270470029994074987117326367163 | 2025-04-17T18:16:17 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | 8.811625 | [
[
-8.565261840820312,
-3.377295970916748,
-54.68252944946289
],
[
-2.1134111881256104,
-0.7681503891944885,
-37.776180267333984
],
[
0.2813835144042969,
-0.33935341238975525,
0.3072749674320221
],
[
0.27550774812698364,
-0.8496755361557007,
0.9063601493835... | [
[
4.47707986831665,
2.64153790473938,
36.901466369628906
],
[
2.64153790473938,
13.9721097946167,
4.970510005950928
],
[
36.901466369628906,
4.970510005950928,
330.17364501953125
]
] | true | null | null | null | null | null | 55.458478 | 23.777056 | null | CO_1115137738674040713804181 | 11151377386740407138041810044237052328021942544143641483294275249362227339920760642500314497565396614060817278756530148357852575171127567915404261153897778 | 13189131025557214117977395524601592073088269191294999319755875427913666179527643215375259104904276016353441646470303565866246769402940376793963076516054629 | [
[
10.0027437210083,
0,
0
],
[
5.00137186050415,
8.662630081176758,
2.5987889766693115
],
[
5.00137186050415,
2.8875439167022705,
9.033469200134277
]
] | [
[
4.868804931640625,
1.3984030485153198,
1.9222220182418823
],
[
7.452513217926025,
2.8699700832366943,
6.356322765350342
],
[
7.468608856201172,
5.761394023895264,
2.5610079765319824
],
[
9.96944522857666,
7.204754829406738,
6.646955966949463
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T157_6_mp-1247117_elastic_B222_dist03_8_ssschf_10"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4092/MD_1218291452804402481394092.json | null | {"materials-project-id": "mp-1247117", "hash": "12182914528044024813940928716750893237839408544169547812587215626860074463621648924578423738022975358396567058300116262658817131901840220118625831493410154", "id": "MD_1218291452804402481394092"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1002518309637650618586559 | 10025183096376506185865597890865567867524337744155605599804066885276191353423585201628429605112108944023888116933084558157778206118967160791491184462587139 | 2025-04-16T20:48:22 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -107.626793 | [
[
-0.13639186322689056,
-0.20975598692893982,
-0.42037874460220337
],
[
-0.1401575654745102,
-0.20621074736118317,
-0.4261617362499237
],
[
-0.1092834398150444,
0.22857050597667694,
-0.3023488521575928
],
[
-0.12129521369934082,
0.23005451261997223,
-0.313... | [
[
-19.1615047454834,
-0.3452000021934509,
0.908719003200531
],
[
-0.34519898891448975,
-29.106172561645508,
-1.8530980348587036
],
[
0.908719003200531,
-1.8530980348587036,
-5.094695091247559
]
] | true | null | null | null | null | null | 0.511286 | 0.354443 | null | CO_6247624905556911914497033 | 6247624905556911914497033391935084877322914835303564796703885935480608023965149759279338100140321027631088911655924955721104537117510255988135153598206925 | 5990037573811701082825381463954116442203267779412012115568960098106154705134740855390391277266850837551395019463331329862468950014513754503113053134952961 | [
[
7.127816200256348,
0,
0
],
[
-3.563908100128174,
-8.024730682373047,
0
],
[
0,
0,
-23.203739166259766
]
] | [
[
3.4749948978424072,
-0.07196400314569473,
-11.469134330749512
],
[
3.4791979789733887,
-0.07746200263500214,
-23.068635940551758
],
[
1.6884050369262695,
-3.1559410095214844,
-11.464216232299805
],
[
1.6921800374984741,
-3.1583359241485596,
-23.066728591... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_2_mp-1186444_elastic_B222_dist03_2_ssschf_19"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0568/MD_3001303209448573977890568.json | null | {"materials-project-id": "mp-1186444", "hash": "3001303209448573977890568864012358564332685967289152378865757614081321139331635749108357249258422239209908994494832818753777169890397878707599282006188364", "id": "MD_3001303209448573977890568"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1002768927114358663014604 | 10027689271143586630146043675118340667229405631810560177372466044254600233524528007252936056420108013800389318838646785163943759549685969985576294349920845 | 2025-04-16T19:56:50 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | 8.735793 | [
[
18.864227294921875,
8.195528984069824,
5.6807684898376465
],
[
18.778566360473633,
8.153956413269043,
5.572434425354004
],
[
15.694918632507324,
-0.7384727001190186,
-0.5583805441856384
],
[
15.420968055725098,
-0.6762337684631348,
0.07761453837156296
... | [
[
299.4937744140625,
26.586334228515625,
18.6865234375
],
[
26.586334228515625,
163.26470947265625,
88.27113342285156
],
[
18.6865234375,
88.27113342285156,
105.29492950439453
]
] | true | null | null | null | null | null | 23.261415 | 20.26906 | null | CO_2888758329585875874486741 | 2888758329585875874486741494113087894547053817481574309304018081101088901202377487474314506434234507409074728415422319174557747894392489268496945253232266 | 12572323963884357352496867288010650723180847217524870792140467309386152744945938285431496248600094757329438403900407223614313423176497668429552590431723999 | [
[
7.0019211769104,
0,
0
],
[
3.500960111618042,
8.662630081176758,
0
],
[
3.500960111618042,
2.8875439167022705,
8.167205810546875
]
] | [
[
5.13706111907959,
1.5124870538711548,
2.611656904220581
],
[
7.642848968505859,
2.9492990970611572,
6.698215007781982
],
[
7.5917768478393555,
5.7668561935424805,
2.5608420372009277
],
[
10.093050003051758,
7.208433151245117,
6.646823883056641
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_6_mp-1247117_elastic_B222_dist03_1_ssschf_8"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4092/MD_1218291452804402481394092.json | null | {"materials-project-id": "mp-1247117", "hash": "12182914528044024813940928716750893237839408544169547812587215626860074463621648924578423738022975358396567058300116262658817131901840220118625831493410154", "id": "MD_1218291452804402481394092"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1002918751390407983563264 | 10029187513904079835632644235821320931642213873931980565622955444288251755248592425763097482241102352553587109230788164126211033316830620324529621573380116 | 2025-04-16T21:38:17 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -53.881077 | [
[
0.059732720255851746,
0.1182735413312912,
0.04106836020946503
],
[
0.009080619551241398,
0.051952511072158813,
0.006885549984872341
],
[
-0.12565934658050537,
-0.23374824225902557,
0.07537537813186646
],
[
-0.056443821638822556,
0.2531583607196808,
0.019... | [
[
-9.152326583862305,
-0.15121500194072723,
-0.3164590001106262
],
[
-0.15121500194072723,
-2.5003910064697266,
-0.5059099793434143
],
[
-0.3164590001106262,
-0.5059099793434143,
-7.354382038116455
]
] | true | null | null | null | null | null | 0.27588 | 0.186147 | null | CO_1093336290149473042065597 | 10933362901494730420655978740384706465665040527370142123436276808011187585074065793164928382079551950286221560295525447821174164737203211298268620957225830 | 2666629961083492132068669123140713714647703122644264777012027135306611007674957753400785023898971915046519199144445616396644733252163553349836572565708236 | [
[
7.284615993499756,
0,
0
],
[
3.642307996749878,
8.201260566711426,
0
],
[
3.642307996749878,
2.7337539196014404,
12.124713897705078
]
] | [
[
8.376434326171875,
4.0102691650390625,
4.394941806793213
],
[
7.8400750160217285,
4.581978797912598,
11.10960865020752
],
[
8.446704864501953,
6.9842681884765625,
6.671236038208008
],
[
9.646233558654785,
7.082268238067627,
9.90738296508789
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter1_4_mp-1057273_elastic_B222_dist03_2_157_ssschf_8"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3945/MD_1551354890820179446633945.json | null | {"materials-project-id": "mp-1057273", "temperature": 157, "hash": "1551354890820179446633945269161965949360978591463735554477079777375355282572990272213653165168526829441887160149167779826747414497133576186676865772641305", "id": "MD_1551354890820179446633945"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1003075031504836189295923 | 10030750315048361892959238801082950887536278154032313378272447337149145454882190178017208359845725802754554154583309301615070568029119450065973028754555078 | 2025-04-16T17:10:24 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -47.93449 | [
[
1.0665849447250366,
-0.3433798849582672,
0.7617074847221375
],
[
0.13596947491168976,
-0.19583207368850708,
-0.05072338134050369
],
[
0.20805710554122925,
-0.3386298716068268,
-0.08407033979892731
],
[
-0.9162297248840332,
0.6236612796783447,
0.022458080... | [
[
73.77595520019531,
-16.6163272857666,
4.961708068847656
],
[
-16.6163272857666,
50.292945861816406,
4.881576061248779
],
[
4.961708068847656,
4.881576061248779,
52.69815444946289
]
] | true | null | null | null | null | null | 1.354884 | 0.779902 | null | CO_8619105205803193722898323 | 8619105205803193722898323982716897567017850091996571754123665002241973322181037921755839300983543379881663886546215939022778625349888121327411101787361382 | 12799482857179270448890933841475920398075725004519212282201473399773158119905913395664377432786537473296861162917750243166807689691198865361062052965364520 | [
[
5.099230766296387,
0,
0
],
[
2.5496160984039307,
6.308661937713623,
0
],
[
2.5496160984039307,
2.1028881072998047,
12.124713897705078
]
] | [
[
3.0016870498657227,
4.006649017333984,
3.5234150886535645
],
[
3.648514986038208,
3.63057804107666,
9.822504043579102
],
[
1.8135169744491577,
0.8212670087814331,
3.9399170875549316
],
[
5.103885173797607,
6.657691955566406,
9.861098289489746
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter3_4_mp-1057273_elastic_B222_dist03_1_630_ssschf_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3614/MD_9044144090366845288093614.json | null | {"materials-project-id": "mp-1057273", "temperature": 630, "hash": "9044144090366845288093614798835503522922275988716344504231204180748838698179805821285100727225421314731892521827985964566330997863548367320323051103220922", "id": "MD_9044144090366845288093614"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1003236439384948026499078 | 10032364393849480264990781597221231077261595463028498453642268285755529593261364581604359224714339421283611877770677787439362407689714432128790294012013558 | 2025-04-16T18:34:55 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -109.441505 | [
[
-0.016672810539603233,
-0.08734945952892303,
0.10954588651657104
],
[
-0.1271156668663025,
0.036469608545303345,
0.0635090097784996
],
[
0.04719860851764679,
-0.10042101889848709,
0.004790499806404114
],
[
0.03951366990804672,
-0.059911929070949554,
0.00... | [
[
-2.859416961669922,
-0.18271100521087646,
0.18380899727344513
],
[
-0.18271100521087646,
-2.7677090167999268,
-0.36505499482154846
],
[
0.18380899727344513,
-0.36505499482154846,
-2.747421979904175
]
] | true | null | null | null | null | null | 0.224196 | 0.123024 | null | CO_6414190981158476370183020 | 6414190981158476370183020261031707611647861721805791453312852239592416269314084490608731990541307768082911862000682508720867506257933254395329183822080159 | 2790567140724861262061585285270979917928950564828532104127592071617216697463558717562356585178828046874890454513031124988670067910796960557895754217659863 | [
[
10.101067543029785,
0,
0
],
[
0,
10.101067543029785,
0
],
[
0,
0,
10.101067543029785
]
] | [
[
0.05535599961876869,
0.12466099858283997,
5.02741003036499
],
[
0.1513189971446991,
5.108205795288086,
0.004036999773234129
],
[
0.020733999088406563,
5.191873073577881,
5.152231216430664
],
[
5.050835132598877,
0.12932899594306946,
0.07664400339126587
... | [
true,
true,
true
] | Pb31 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 31 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_0_mp-20483_vacancies_Vac_0_ssschf_1"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7541/MD_6866523180437286195697541.json | null | {"materials-project-id": "mp-20483", "hash": "6866523180437286195697541122528904205882048076310189769267922105468108335206301667425705564681416167762367760677175893354945966844463054070917376323690265", "id": "MD_6866523180437286195697541"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1000898817249211271843562 | 10008988172492112718435625095899311190434571467550777568574974317154833315076774868935584193474083409976508308935553745550490242887659125048232770736813635 | 2025-04-17T18:26:41 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -44.177406 | [
[
0.08309880644083023,
-0.6671624183654785,
0.2922780513763428
],
[
0.10341594368219376,
-0.4832475781440735,
0.2831554710865021
],
[
0.27330824732780457,
0.030198879539966583,
0.15965119004249573
],
[
-0.20240256190299988,
-0.1382696032524109,
-13.3356943... | [
[
-4.835765838623047,
1.8453370332717896,
2.552438974380493
],
[
1.8453370332717896,
-1.735798954963684,
-1.588157057762146
],
[
2.552438974380493,
-1.588157057762146,
56.020023345947266
]
] | true | null | null | null | null | null | 13.593118 | 3.756722 | null | CO_1253821309881782359036228 | 12538213098817823590362283570113337279808242342713610583177340684538050234678527142709303692997835378093189512783745578354855019208133498265699858721548273 | 6188534410532429618520687302503110872654303905266690517368245634962266375424219361027214082417708286196101079517231332134649251774126434177557348780917385 | [
[
10.0027437210083,
0,
0
],
[
5.00137186050415,
8.662630081176758,
-2.5987889766693115
],
[
5.00137186050415,
2.8875439167022705,
7.300942897796631
]
] | [
[
4.967133045196533,
1.4415489435195923,
2.55080509185791
],
[
7.483400821685791,
2.8652820587158203,
6.643226146697998
],
[
7.450908184051514,
5.782938003540039,
2.5687880516052246
],
[
4.963281154632568,
4.329799175262451,
-0.6773319840431213
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_6_mp-1247117_elastic_B222_dist03_9_ssschf_12"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4092/MD_1218291452804402481394092.json | null | {"materials-project-id": "mp-1247117", "hash": "12182914528044024813940928716750893237839408544169547812587215626860074463621648924578423738022975358396567058300116262658817131901840220118625831493410154", "id": "MD_1218291452804402481394092"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1001001968523395101568758 | 10010019685233951015687586156800729411616813276233293641422132381131406709150036334498709673592759433008960110605075490189690245987636704412997243513835449 | 2025-04-16T18:30:27 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -106.890648 | [
[
-0.04444725066423416,
-0.05560050159692764,
0.008313699625432491
],
[
-0.002902480075135827,
-0.072722427546978,
-6.3379225730896
],
[
-6.003040790557861,
-0.05175333842635155,
0.0009344100253656507
],
[
-0.009487049654126167,
-6.156796932220459,
-0.0476... | [
[
48.866703033447266,
0.0659170001745224,
-0.2186869978904724
],
[
0.06591799855232239,
50.0985221862793,
-0.18789899349212646
],
[
-0.2186879962682724,
-0.18789899349212646,
49.0662727355957
]
] | true | null | null | null | null | null | 6.78166 | 1.23446 | null | CO_2458608015777330437725189 | 2458608015777330437725189231861875822240841337182108509527591014442069443447097613455138200648018347888393150591208075583175857373002970263223173957880699 | 3250467705889204175458417601569281487373777089568558843217979003715887106023313130688349215869167341596249287410449049300464335502741542361479866944866960 | [
[
9.902000427246094,
0,
0
],
[
0,
9.902000427246094,
0
],
[
0,
0,
9.902000427246094
]
] | [
[
0.0021750000305473804,
0.013059999793767929,
9.891188621520996
],
[
2.4972219467163086,
2.463193893432617,
9.88391399383545
],
[
9.864806175231934,
2.499629020690918,
2.4874050617218018
],
[
2.473778009414673,
9.896946907043457,
2.484395980834961
],
... | [
true,
true,
true
] | Pb33 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 33 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_0_mp-20483_interstitials_FCC2_crowdion_ssschf_12"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7541/MD_6866523180437286195697541.json | null | {"materials-project-id": "mp-20483", "hash": "6866523180437286195697541122528904205882048076310189769267922105468108335206301667425705564681416167762367760677175893354945966844463054070917376323690265", "id": "MD_6866523180437286195697541"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1001395007797375524803596 | 10013950077973755248035961210537705721121455666545651828532942140408785156261269835848342004222211208269959078604867352140968867973419740692384140592765299 | 2025-04-16T18:12:40 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -109.795784 | [
[
-0.0008368699927814305,
-0.005486899986863136,
0.29795119166374207
],
[
-0.009794790297746658,
0.024206189438700676,
0.48159217834472656
],
[
0.009373590350151062,
-0.010128379799425602,
0.2802456021308899
],
[
0.006714019924402237,
-0.019806919619441032,
... | [
[
-16.180017471313477,
-0.0036909999325871468,
-0.04621800035238266
],
[
-0.0036909999325871468,
-16.179880142211914,
-0.029148999601602554
],
[
-0.04621800035238266,
-0.029148999601602554,
-10.587435722351074
]
] | true | null | null | null | null | null | 0.519142 | 0.392025 | null | CO_9511419483477255405046963 | 951141948347725540504696310583112808344124691048122849914098043248086670530863487046206382201995200460898481399525748278463491162496278822423755869521485 | 4310133619570688368350776809338785329920343919227773680147649636353259231088724392981838726197301185907963673309011652426167555536586845868632286109142532 | [
[
10.101067543029785,
0,
0
],
[
0,
10.101067543029785,
0
],
[
0,
0,
13.131387710571289
]
] | [
[
0.0015510000521317124,
0.009108000434935093,
13.125764846801758
],
[
0.014073999598622322,
10.093814849853516,
5.052742958068848
],
[
10.088791847229004,
5.066722869873047,
0.008957000449299812
],
[
10.100049018859863,
5.059568881988525,
5.05838823318481... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T157_0_mp-20483_elastic_B222_dist03_4_ssschf_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7541/MD_6866523180437286195697541.json | null | {"materials-project-id": "mp-20483", "hash": "6866523180437286195697541122528904205882048076310189769267922105468108335206301667425705564681416167762367760677175893354945966844463054070917376323690265", "id": "MD_6866523180437286195697541"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1001486828130966053520609 | 10014868281309660535206097351684562722161395755132962370147351680299109265815189265843027907998711371479317466945401648895290085069344348538540761902209366 | 2025-04-16T17:49:49 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -51.606281 | [
[
-0.07865007221698761,
0.019140709191560745,
0.019916009157896042
],
[
-0.047548599541187286,
-0.004358320031315088,
-0.06141284108161926
],
[
-0.09622152894735336,
-0.044671688228845596,
-0.03388528153300285
],
[
-0.10587923973798752,
0.024638349190354347,
... | [
[
-8.381832122802734,
1.4029860496520996,
2.5973379611968994
],
[
1.4029849767684937,
-7.130735874176025,
-0.45138099789619446
],
[
2.5973379611968994,
-0.45138099789619446,
-3.9005908966064453
]
] | true | null | null | null | null | null | 0.194577 | 0.127131 | null | CO_1284561891405658620475647 | 12845618914056586204756475272439595940219931926029117762419926177710637508571803430753053868334527790478100849377318197785199588522583594462414496556868161 | 10676042501262409314778871400153221408652862200690698224082699982310296803993801416980076623852153975826859933459485245701502340365170044464431808315041362 | [
[
7.284615993499756,
0,
0
],
[
3.6423070430755615,
6.308661937713623,
0
],
[
3.6423070430755615,
2.102886915206909,
12.124713897705078
]
] | [
[
8.43149471282959,
4.765370845794678,
10.790287017822266
],
[
8.413275718688965,
6.787080764770508,
4.813058853149414
],
[
10.265707969665527,
7.852974891662598,
10.824234008789062
],
[
10.274897575378418,
3.6830101013183594,
4.796833038330078
],
[
... | [
true,
true,
true
] | Pb15 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 15 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T157_4_mp-1057273_vacancies_Vac_0_ssschf_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4918/MD_4298541949066016602894918.json | null | {"materials-project-id": "mp-1057273", "hash": "4298541949066016602894918138863054242444702297682527921121145576855426253205047912927297935709019940806763529577212361750176899968002063804256191786893584", "id": "MD_4298541949066016602894918"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1001949556721921558167836 | 1001949556721921558167836472831080739776535524697085253431055683615283458375767150705225204456592718631956238493396643278397391751414261745913612786483279 | 2025-04-16T21:21:56 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -106.804131 | [
[
0.16833382844924927,
-0.10018511861562729,
-0.0011551600182428956
],
[
0.13454057276248932,
-0.0847228392958641,
-0.08347194641828537
],
[
-0.10999895632266998,
0.23319004476070404,
-0.3396664261817932
],
[
-0.1983509361743927,
0.35217174887657166,
-0.44... | [
[
-23.559566497802734,
-4.86483907699585,
-0.8813040256500244
],
[
-4.86483907699585,
-15.547274589538574,
-3.4442789554595947
],
[
-0.8813040256500244,
-3.4442789554595947,
-9.332942962646484
]
] | true | null | null | null | null | null | 0.602054 | 0.378565 | null | CO_2475765918721022859338659 | 2475765918721022859338659025755505897864470223969566443100421046867173218723052223886672331784955877295282084726806119368043389563024199330238839134942411 | 1384437522034707328944987498555761640748885014073231779923959194968141771087089022003560729528536712632449895891385378244139027845249439946945190519026301 | [
[
9.26616096496582,
0,
0
],
[
-4.633080005645752,
-6.17287015914917,
0
],
[
0,
0,
-23.203739166259766
]
] | [
[
3.4830288887023926,
-0.05274999886751175,
-11.48634147644043
],
[
3.5169999599456787,
-0.097461998462677,
-23.06965446472168
],
[
1.6542789936065674,
-3.1070830821990967,
-11.455766677856445
],
[
1.6842269897460938,
-3.1253631114959717,
-23.0638675689697... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T157_2_mp-1186444_elastic_B222_dist03_0_ssschf_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0568/MD_3001303209448573977890568.json | null | {"materials-project-id": "mp-1186444", "hash": "3001303209448573977890568864012358564332685967289152378865757614081321139331635749108357249258422239209908994494832818753777169890397878707599282006188364", "id": "MD_3001303209448573977890568"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1002257570017503220880079 | 10022575700175032208800790542223711564129732255154942599027409728297663185884698374162774467936269490091283034312157884145917979763214946794091951096840836 | 2025-04-16T21:26:02 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -53.280903 | [
[
0.02106386050581932,
-0.0669490322470665,
-0.14776377379894257
],
[
-0.01009336020797491,
-0.011252329684793949,
-0.09770695120096207
],
[
0.06333453208208084,
-0.028886079788208008,
-0.26448360085487366
],
[
0.020696600899100304,
0.02510746940970421,
-0... | [
[
-10.146384239196777,
-0.006909999996423721,
-0.021290000528097153
],
[
-0.006909999996423721,
-10.21065616607666,
-0.012606999836862087
],
[
-0.021290000528097153,
-0.012606999836862087,
-7.884535789489746
]
] | true | null | null | null | null | null | 0.273491 | 0.136085 | null | CO_7645098576164445288349413 | 7645098576164445288349413771464651031856725942481573207716786899083280351025837020222612353102936445362376228241465340322229699794034063874541238146755354 | 13323356319145164351466324593516644483420827249264204661463974900459369878882255164992100178949648647979704196215567863688787717637605320250679653257420939 | [
[
8.008835792541504,
0,
0
],
[
0,
8.008835792541504,
0
],
[
0,
0,
10.411486625671387
]
] | [
[
2.002500057220459,
2.0198819637298584,
1.9844260215759277
],
[
2.0276029109954834,
1.987117052078247,
6.004496097564697
],
[
1.9748200178146362,
6.03874397277832,
2.0133020877838135
],
[
1.9973089694976807,
6.024601936340332,
6.016088008880615
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T157_3_mp-22692_elastic_B222_dist03_4_ssschf_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7370/MD_9333374068628620670627370.json | null | {"materials-project-id": "mp-22692", "hash": "9333374068628620670627370462947927221293441062374905814648084432977872035415094077775471005469168769322816698781386115705191203409732106762127534452025292", "id": "MD_9333374068628620670627370"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1002120518256433768718420 | 10021205182564337687184208873956552964794004315675683038145293042242485151872239610340242082106404430428422836375708663532222478304947414687083734540559079 | 2025-04-16T18:41:56 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -45.298183 | [
[
0.9820680022239685,
1.1986695528030396,
-1.656538486480713
],
[
0.11930082738399506,
0.8846378922462463,
1.422150731086731
],
[
-0.4127725064754486,
-1.281031847000122,
-0.2245662659406662
],
[
0.14969578385353088,
-1.4641391038894653,
1.4354013204574585... | [
[
72.07157135009766,
2.9074020385742188,
-0.35208699107170105
],
[
2.9074020385742188,
67.33038330078125,
1.8446849584579468
],
[
-0.35208699107170105,
1.8446849584579468,
59.427242279052734
]
] | true | null | null | null | null | null | 2.340588 | 1.411577 | null | CO_5587002232061454162823310 | 5587002232061454162823310722944275424479291046942864509910093448241216112997005245008366971971121053628295871803707689379087195098510134388800911387644267 | 10838370995348269275055919397066071516338648426675172744385469744534659574572573324318319577516465494054042315099083314833975203431463443530244922696200942 | [
[
7.284615993499756,
0,
0
],
[
3.642307996749878,
4.416062831878662,
0
],
[
3.642307996749878,
1.4720220565795898,
12.124713897705078
]
] | [
[
6.469478130340576,
3.9842419624328613,
4.486592769622803
],
[
8.408370018005371,
5.394761085510254,
9.783297538757324
],
[
4.689270973205566,
1.9803149700164795,
5.26931619644165
],
[
6.541964054107666,
3.5421249866485596,
11.018199920654297
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter1_4_mp-1057273_elastic_B222_dist03_3_630_ssschf_1"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3614/MD_9044144090366845288093614.json | null | {"materials-project-id": "mp-1057273", "temperature": 630, "hash": "9044144090366845288093614798835503522922275988716344504231204180748838698179805821285100727225421314731892521827985964566330997863548367320323051103220922", "id": "MD_9044144090366845288093614"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4910074462050969023161955 | 4910074462050969023161955293451778616828274978638300262842459163355923172115458090629516220830263124578834052424072655004630084022858071318198682194693224 | 2025-04-16T18:14:48 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -66.343918 | [
[
1.6540113687515259,
-1.840944528579712,
-0.36074888706207275
],
[
1.5316596031188965,
-1.6819268465042114,
-0.3659021854400635
],
[
15.930948257446289,
-8.381562232971191,
-0.23588086664676666
],
[
15.285368919372559,
-8.232614517211914,
-0.2618201076984... | [
[
250.1065216064453,
-150.2633819580078,
-1.3232719898223877
],
[
-150.2633819580078,
96.83622741699219,
-5.479513168334961
],
[
-1.3232710361480713,
-5.479514122009277,
31.036474227905273
]
] | true | null | null | null | null | null | 18.053699 | 9.922747 | null | CO_7310115198626239629160573 | 7310115198626239629160573430914719504012474537571591242421105245644260532548433707076453971793338264563584676063532611412397085617773553192988140939301969 | 13346381108610729205974976112197485419743217417343265647739651371742842662805518160559397739545657861129984473209439061897699284390435216743456608780225575 | [
[
7.127816200256348,
2.1383450031280518,
0
],
[
-3.563908100128174,
-7.242042064666748,
0
],
[
0,
0,
-23.203739166259766
]
] | [
[
3.481489896774292,
-0.07284100353717804,
-11.473807334899902
],
[
3.49242901802063,
-0.08715499937534332,
-23.06938362121582
],
[
1.7506760358810425,
-3.183326005935669,
-11.460382461547852
],
[
1.7588130235671997,
-3.1891770362854004,
-23.06401824951172... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_2_mp-1186444_elastic_B222_dist03_6_ssschf_10"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0568/MD_3001303209448573977890568.json | null | {"materials-project-id": "mp-1186444", "hash": "3001303209448573977890568864012358564332685967289152378865757614081321139331635749108357249258422239209908994494832818753777169890397878707599282006188364", "id": "MD_3001303209448573977890568"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4912698921048876094970858 | 4912698921048876094970858223027780589719284871523319399814733878012641493432777110775017676750628554402694080498813593456944549505466211720030172937054061 | 2025-04-16T16:55:04 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -51.267303 | [
[
0.058766789734363556,
0.17822779715061188,
-0.008274639956653118
],
[
0.25120311975479126,
0.1652871072292328,
-0.0381714291870594
],
[
0.4679379463195801,
-0.22877338528633118,
-0.5426512956619263
],
[
0.12321411818265915,
-0.7007479667663574,
-0.946621... | [
[
-18.223651885986328,
-1.617609977722168,
-0.9474899768829346
],
[
-1.617609977722168,
-13.494404792785645,
3.2490580081939697
],
[
-0.9474899768829346,
3.2490580081939697,
-4.6483540534973145
]
] | true | null | null | null | null | null | 1.239024 | 0.611553 | null | CO_6478295527566419692023260 | 6478295527566419692023260518841142863920177857453194335037865567452147470935483062781341807851860402030709063153315855330668669288486470720395494158894294 | 3822694924531483723276188904244241493936443158178996599335446105265018784442773802837921521356992100392573618053244599472499403298327307251113608621007309 | [
[
9.470001220703125,
0,
0
],
[
4.735000133514404,
6.308661937713623,
0
],
[
4.735000133514404,
2.1028881072998047,
12.124713897705078
]
] | [
[
6.5458550453186035,
3.6431660652160645,
4.697868824005127
],
[
8.405244827270508,
4.649787902832031,
10.778292655944824
],
[
8.340097427368164,
6.8064069747924805,
4.726730823516846
],
[
10.182912826538086,
7.827387809753418,
10.771163940429688
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T157_4_mp-1057273_elastic_B222_dist03_0_ssschf_19"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4918/MD_4298541949066016602894918.json | null | {"materials-project-id": "mp-1057273", "hash": "4298541949066016602894918138863054242444702297682527921121145576855426253205047912927297935709019940806763529577212361750176899968002063804256191786893584", "id": "MD_4298541949066016602894918"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4913766398392774721509520 | 4913766398392774721509520185999262806457122172669308286946770500124746140129458740560893065834295302520409523191478981807273406070384961713666335549990999 | 2025-04-16T16:20:57 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -73.706131 | [
[
1.5622789859771729,
-1.7874022722244263,
-0.3945431709289551
],
[
1.4441267251968384,
-1.6330456733703613,
-0.3985227346420288
],
[
12.978412628173828,
-6.856276988983154,
-0.29543355107307434
],
[
12.515165328979492,
-6.774768352508545,
-0.3190907239913... | [
[
214.5458221435547,
-131.18289184570312,
-1.3017979860305786
],
[
-131.18289184570312,
85.15502166748047,
-5.2375569343566895
],
[
-1.3017970323562622,
-5.2375569343566895,
29.931177139282227
]
] | true | null | null | null | null | null | 14.753808 | 8.358519 | null | CO_1023760844614350184609876 | 10237608446143501846098764608866377252267673161062189267281315179501833809814301827694586485194167700547844857182394874699968565326600603352841692056224333 | 7083548811810849211113074761113635925193189620799386477550817876889582375661795925663983318172434879524348548289006307797332209684243358946936908537491071 | [
[
7.127816200256348,
2.1383450031280518,
0
],
[
-3.563908100128174,
-7.242042064666748,
0
],
[
0,
0,
-23.203739166259766
]
] | [
[
3.484170913696289,
-0.0756170004606247,
-11.474489212036133
],
[
3.495142936706543,
-0.0899759978055954,
-23.069948196411133
],
[
1.7770830392837524,
-3.197045087814331,
-11.460604667663574
],
[
1.7843650579452515,
-3.2027699947357178,
-23.06431579589843... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_2_mp-1186444_elastic_B222_dist03_6_ssschf_9"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0568/MD_3001303209448573977890568.json | null | {"materials-project-id": "mp-1186444", "hash": "3001303209448573977890568864012358564332685967289152378865757614081321139331635749108357249258422239209908994494832818753777169890397878707599282006188364", "id": "MD_3001303209448573977890568"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4913326453471287342681228 | 4913326453471287342681228443966789509783546487647232097948858936403940488454929842502929404432319165238337454927354422123639866800320734874498439158147362 | 2025-04-16T15:14:08 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -90.095398 | [
[
-0.14008082449436188,
-0.3300325572490692,
0.8588338494300842
],
[
-0.6307322978973389,
0.4646938145160675,
-0.42597565054893494
],
[
0.18934917449951172,
0.5679979920387268,
0.5352732539176941
],
[
-1.467904806137085,
0.271981805562973,
-0.5562189221382... | [
[
150.59292602539062,
0.17873600125312805,
-0.023315999656915665
],
[
0.17873600125312805,
142.35398864746094,
0.7352520227432251
],
[
-0.023315999656915665,
0.7352529764175415,
151.3386993408203
]
] | true | null | null | null | null | null | 2.452357 | 1.308254 | null | CO_5292993611923116916942321 | 5292993611923116916942321339814698755937286426125112847376514866058715420204439644611209332481258160358865041812473012168593349470966054000034361311141731 | 13336557020626730174611484181556704403376072853724126104416574653432290385660934040701466113197146222161983311610605804403856290857228337071703540305522013 | [
[
10.101067543029785,
0,
0
],
[
0,
7.0707478523254395,
0
],
[
0,
0,
10.101067543029785
]
] | [
[
0.031119000166654587,
1.1473809480667114,
9.957454681396484
],
[
0.07364799827337265,
1.175400972366333,
5.081882953643799
],
[
0.07077199965715408,
4.627342224121094,
9.986912727355957
],
[
0.1383489966392517,
4.616073131561279,
5.042679786682129
],
... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter3_0_mp-20483_elastic_B222_dist03_3_630_ssschf_8"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7910/MD_9366125194156827136547910.json | null | {"materials-project-id": "mp-20483", "temperature": 630, "hash": "936612519415682713654791020803511302999482037991704040802076483130329460553407629134369906077935503913783414612083765329042119915110795257985393087959680", "id": "MD_9366125194156827136547910"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4933852097029952949258830 | 4933852097029952949258830107306852558383873713782141574824628373483392580877300343108534188782738433085241136279665267051878182217181425996171473896142352 | 2025-04-16T21:52:07 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -113.810417 | [
[
0.01143913995474577,
-0.09951724857091904,
0.21628837287425995
],
[
-0.09358680993318558,
0.04323425143957138,
0.18536719679832458
],
[
0.2202959805727005,
0.0017885699635371566,
0.28677091002464294
],
[
0.1534016728401184,
-0.025317350402474403,
0.20569... | [
[
33.263038635253906,
1.337041974067688,
1.2714430093765259
],
[
1.337041974067688,
32.705291748046875,
-0.39187899231910706
],
[
1.2714430093765259,
-0.39187899231910706,
32.15171813964844
]
] | true | null | null | null | null | null | 0.596479 | 0.320197 | null | CO_9963362432200974782142452 | 996336243220097478214245221781770725533178025621259742247940283478094685880258291437385069912497701186577321274735389959455711711337535987367696687455159 | 7212105027478849723056734747056971695748576708861818900876738083328828310519877459914321063489273728261626322757643751794826071264876862166987867640521608 | [
[
9.902000427246094,
0,
0
],
[
0,
9.902000427246094,
0
],
[
0,
0,
9.902000427246094
]
] | [
[
2.5563199520111084,
2.8621931076049805,
9.848162651062012
],
[
0.1390170007944107,
2.414098024368286,
2.3655779361724854
],
[
2.506226062774658,
9.8390531539917,
2.889275074005127
],
[
4.832026958465576,
9.836735725402832,
9.702078819274902
],
[
... | [
true,
true,
true
] | Pb33 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 33 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter1_0_mp-20483_interstitials_FCC2_db100_157_ssschf_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/9017/MD_4160231086597448913319017.json | null | {"materials-project-id": "mp-20483", "temperature": 157, "hash": "4160231086597448913319017209307298302697488380098242674284552574665608300205260724004809568608406194079168794686872148286679042233178135486747385671400424", "id": "MD_4160231086597448913319017"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4934465137191109197172315 | 493446513719110919717231590662438957157922227140314554853872450902933810782235215692550219165713220183078562203082130177542993773533373556245093014304436 | 2025-04-16T18:23:00 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -91.527702 | [
[
1.0909733772277832,
-7.327831268310547,
8.4292631149292
],
[
0.8012087941169739,
-7.316935062408447,
8.353814125061035
],
[
-0.10241468250751495,
-0.017191369086503983,
-0.17713597416877747
],
[
-0.11901222914457321,
-0.010629359632730484,
-0.19189529120... | [
[
109.99030303955078,
-4.91959285736084,
4.337993144989014
],
[
-4.91959285736084,
29.01091194152832,
-39.765777587890625
],
[
4.337992191314697,
-39.765777587890625,
44.014259338378906
]
] | true | null | null | null | null | null | 11.668394 | 3.097561 | null | CO_9226075184613469487296066 | 9226075184613469487296066633363266022633092498249857551623628771876158978782859499544481081997994668645018372247867064045456061012411517483961081735565280 | 8502919984550606373610932145153940441011289283457759924922787367395390338604217298068325666789708428877056624502032789188833034484058860361608255602248336 | [
[
7.127816200256348,
0,
0
],
[
-3.563908100128174,
-6.17287015914917,
-1.8518610000610352
],
[
0,
0,
-23.203739166259766
]
] | [
[
3.477163076400757,
-0.08208999782800674,
-11.456732749938965
],
[
3.483311891555786,
-0.09033200144767761,
-23.055091857910156
],
[
1.6861989498138428,
-3.1532719135284424,
-11.463106155395508
],
[
1.6918569803237915,
-3.15686297416687,
-23.0659484863281... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T157_2_mp-1186444_elastic_B222_dist03_8_ssschf_12"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0568/MD_3001303209448573977890568.json | null | {"materials-project-id": "mp-1186444", "hash": "3001303209448573977890568864012358564332685967289152378865757614081321139331635749108357249258422239209908994494832818753777169890397878707599282006188364", "id": "MD_3001303209448573977890568"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4934891535106653844934604 | 4934891535106653844934604697954044910581043339979265575404982316137313068963833334438204829020109409945026999292427155692580698708104657197829462544467521 | 2025-04-16T21:28:46 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -52.549782 | [
[
0.004631349816918373,
-0.11454994231462479,
-0.03349604085087776
],
[
-0.07746309041976929,
0.07708407193422318,
-0.09080994874238968
],
[
0.0025669499300420284,
0.06571699678897858,
-0.07458049058914185
],
[
-0.07626912742853165,
-0.08897881954908371,
-... | [
[
-2.794312000274658,
0.026655999943614006,
0.051263999193906784
],
[
0.02665499970316887,
-2.7873620986938477,
-0.01855500042438507
],
[
0.051263999193906784,
-0.01855500042438507,
-2.867232084274292
]
] | true | null | null | null | null | null | 0.244549 | 0.142279 | null | CO_4976121872069480334786461 | 4976121872069480334786461399758708988066345885197876790976484222145136625211076667525850135586061451538031517967760217555019348361630239165577362874658182 | 3959255586286871770308759112259734783111096446658836360445370367982922816611853269777679583889031581122751495965363634629423145410035245064148931997236718 | [
[
8.008835792541504,
0,
0
],
[
0,
8.008835792541504,
0
],
[
0,
0,
8.008835792541504
]
] | [
[
2.051114082336426,
2.1042819023132324,
6.067654132843018
],
[
2.078378915786743,
6.029221057891846,
2.093334913253784
],
[
2.046783924102783,
6.038941860198975,
6.082187175750732
],
[
6.0876359939575195,
2.1073598861694336,
2.103041887283325
],
[
... | [
true,
true,
true
] | Pb15 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 15 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T157_3_mp-22692_vacancies_Vac_0_ssschf_13"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7370/MD_9333374068628620670627370.json | null | {"materials-project-id": "mp-22692", "hash": "9333374068628620670627370462947927221293441062374905814648084432977872035415094077775471005469168769322816698781386115705191203409732106762127534452025292", "id": "MD_9333374068628620670627370"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4934194182453650686801225 | 4934194182453650686801225707489179441031495481011569517870929700753986915642407789823776722316534681535120820940561692717161160385372781072148002070571659 | 2025-04-16T15:23:08 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -54.527668 | [
[
0.08293330669403076,
-0.0747053474187851,
0.4377540051937103
],
[
-0.044062189757823944,
0.08143573999404907,
0.33944979310035706
],
[
0.5095917582511902,
-0.6362715363502502,
-0.061444010585546494
],
[
-0.09123767167329788,
-0.22760502994060516,
-0.2239... | [
[
-1.215993046760559,
-0.4802359938621521,
2.398488998413086
],
[
-0.4802359938621521,
1.834699034690857,
0.6809070110321045
],
[
2.398488998413086,
0.6809070110321045,
1.2046339511871338
]
] | true | null | null | null | null | null | 1.965274 | 0.678465 | null | CO_3427923422818451061584332 | 3427923422818451061584332774128963937110488524844794323389951144640135170581432613548820403520758231261211729352123774509965935345532083340863266430805510 | 6384800102882446748512752248206486482112869549092944101243110575276975696547250656788781404726330314135417481654731168020740406640778740129589487159690993 | [
[
7.284615993499756,
0,
0
],
[
3.642307996749878,
6.308661937713623,
0
],
[
7.279722213745117,
2.1028881072998047,
12.124713897705078
]
] | [
[
6.517313003540039,
3.8025689125061035,
4.5183281898498535
],
[
8.641559600830078,
4.496363162994385,
10.72956657409668
],
[
4.408026218414307,
0.8431779742240906,
4.760335922241211
],
[
10.045265197753906,
8.042878150939941,
10.785475730895996
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_4_mp-1057273_elastic_B222_dist03_10_ssschf_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4918/MD_4298541949066016602894918.json | null | {"materials-project-id": "mp-1057273", "hash": "4298541949066016602894918138863054242444702297682527921121145576855426253205047912927297935709019940806763529577212361750176899968002063804256191786893584", "id": "MD_4298541949066016602894918"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4937065425755293491785059 | 4937065425755293491785059474424011665370552663759524648863995870195524276514821560445731422605594240090973401713239135697907667927943221196457923535476294 | 2025-04-16T22:04:30 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -95.139244 | [
[
0.14197711646556854,
-2.6621456146240234,
-1.4063196182250977
],
[
0.07834520936012268,
-2.353100299835205,
-1.2760957479476929
],
[
-0.06397233158349991,
0.000011809999705292284,
-0.31428372859954834
],
[
-0.12048079073429108,
0.008430860005319118,
-0.3... | [
[
70.98702239990234,
17.889036178588867,
16.23712921142578
],
[
17.889036178588867,
61.39369201660156,
38.23428726196289
],
[
16.23712921142578,
38.23428726196289,
33.8522834777832
]
] | true | null | null | null | null | null | 10.478474 | 3.33203 | null | CO_9771891132831720594336235 | 9771891132831720594336235234898646753956653603822992764267394320993930016186478687120147732871903255908497070691481269572811342616815047267392330495415750 | 2558220094018054243692522459555496031546982049693286316153489934021003537838956510999822832261296270943577266577480624440725373952246562806678988742874990 | [
[
7.127816200256348,
0,
0
],
[
-3.563908100128174,
-6.17287015914917,
1.8518610000610352
],
[
0,
0,
-23.203739166259766
]
] | [
[
3.4776809215545654,
-0.07622600346803665,
-11.485343933105469
],
[
3.4969840049743652,
-0.10082700103521347,
-23.07585906982422
],
[
1.6729789972305298,
-3.1360790729522705,
-11.456453323364258
],
[
1.6903330087661743,
-3.1471691131591797,
0.142329007387... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_2_mp-1186444_elastic_B222_dist03_9_ssschf_18"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0568/MD_3001303209448573977890568.json | null | {"materials-project-id": "mp-1186444", "hash": "3001303209448573977890568864012358564332685967289152378865757614081321139331635749108357249258422239209908994494832818753777169890397878707599282006188364", "id": "MD_3001303209448573977890568"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4937326066341254792256428 | 4937326066341254792256428590200062291460255933996103547776547202378490100309691656189964081137372318992774105844750124750064111889431591737030052996767148 | 2025-04-16T21:22:14 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -109.783722 | [
[
-0.0031380699947476387,
-0.017176790162920952,
0.28791916370391846
],
[
-0.03353321924805641,
0.08628316223621368,
0.4296329915523529
],
[
0.04182033985853195,
-0.04344436153769493,
0.22700373828411102
],
[
0.026536880061030388,
-0.06938081979751587,
0.5... | [
[
-15.95062255859375,
-0.04981299862265587,
-0.21963900327682495
],
[
-0.04981299862265587,
-15.948925018310547,
-0.09485399723052979
],
[
-0.21964000165462494,
-0.09485399723052979,
-10.149163246154785
]
] | true | null | null | null | null | null | 0.57427 | 0.37247 | null | CO_9092880702520435843770471 | 9092880702520435843770471313607481317610682849883278880337625101777913064820827401936481863802043713417675644366644216332496277029733439220607376996070076 | 6454863327095449870255933403031672841851405248496956330085983450467946854500538324949890707645436943783158428749025731252775152201624061116787671361534356 | [
[
10.101067543029785,
0,
0
],
[
0,
10.101067543029785,
0
],
[
0,
0,
13.131387710571289
]
] | [
[
0.00571200018748641,
0.033528998494148254,
13.110037803649902
],
[
0.05179399996995926,
10.07456111907959,
5.057486057281494
],
[
10.055912971496582,
5.110109806060791,
0.03223799914121628
],
[
10.097378730773926,
5.083653926849365,
5.078507900238037
]... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_0_mp-20483_elastic_B222_dist03_4_ssschf_12"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7541/MD_6866523180437286195697541.json | null | {"materials-project-id": "mp-20483", "hash": "6866523180437286195697541122528904205882048076310189769267922105468108335206301667425705564681416167762367760677175893354945966844463054070917376323690265", "id": "MD_6866523180437286195697541"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4930184757284940493190734 | 4930184757284940493190734792994034468846034378299621387791675571770082386402988606789269813971410464420912360395082473815471994966653238050882864123512383 | 2025-04-16T20:25:42 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -110.905998 | [
[
-0.17673195898532867,
0.14817245304584503,
-0.4744729995727539
],
[
0.2850380539894104,
-0.021575869992375374,
-0.7380927205085754
],
[
-0.1371506303548813,
-0.02003288082778454,
0.22671666741371155
],
[
0.014652240090072155,
0.1571262925863266,
0.023376... | [
[
9.056402206420898,
2.446165084838867,
-5.878643989562988
],
[
2.4461660385131836,
14.162227630615234,
0.40150800347328186
],
[
-5.878644943237305,
0.40150800347328186,
13.338480949401855
]
] | true | null | null | null | null | null | 1.195419 | 0.525214 | null | CO_4763786452457029435361181 | 4763786452457029435361181025045244060131121313452693847524442455773448133509517205475894986312570418020045447954730033951126940855836356024150793452022255 | 6992239747177150297463008650267705067389323878036218464873940829404519718752391705875816998615927637159193683979524011420034133850238886090439165075721035 | [
[
7.441658020019531,
0,
0
],
[
1.9470679759979248,
5.912537097930908,
0
],
[
0,
0,
23.203739166259766
]
] | [
[
1.4123389720916748,
0.7376360297203064,
11.4854097366333
],
[
1.4744499921798706,
1.632462978363037,
0.6291689872741699
],
[
2.556942939758301,
3.659806966781616,
11.747821807861328
],
[
2.890587091445923,
4.390674114227295,
22.246261596679688
],
[
... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter1_2_mp-1186444_elastic_B222_dist03_6_630_ssschf_1"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4645/MD_5775286208853076280634645.json | null | {"materials-project-id": "mp-1186444", "temperature": 630, "hash": "5775286208853076280634645949235253475554297877622394299630180431850641963487621579418372272031805612900388684284271023281711805901149751991745314895764725", "id": "MD_5775286208853076280634645"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4917069810423101798176366 | 4917069810423101798176366960810033727301852901890944187636031484620011304533786356088779674024684383449656860867257221669220300519758704947891913307082449 | 2025-04-16T21:56:50 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -41.368862 | [
[
-6.059397220611572,
7.446469306945801,
5.834225177764893
],
[
-7.14440393447876,
9.028995513916016,
6.871348857879639
],
[
0.2732659876346588,
0.16552874445915222,
-0.3653837740421295
],
[
0.4083302617073059,
0.21613231301307678,
0.11599510908126831
],... | [
[
5.701852798461914,
-20.12591552734375,
-14.030431747436523
],
[
-20.12591552734375,
25.32354736328125,
19.66266632080078
],
[
-14.030431747436523,
19.66266632080078,
5.409006118774414
]
] | true | null | null | null | null | null | 13.932512 | 3.441231 | null | CO_1062380665122648914275251 | 10623806651226489142752515172250298649876813182973548546582193222507039455152770281560342530551092443668647881618864611170927451449284482393308128341756516 | 5011990056122481673365749446590959430822338894760693643226896063337720643800423292313681727572210139826642818485123709231741261200454651617823266022097800 | [
[
13.00356674194336,
0,
0
],
[
6.501783847808838,
8.662630081176758,
0
],
[
6.501783847808838,
2.8875439167022705,
8.167205810546875
]
] | [
[
4.917082786560059,
1.509516954421997,
2.5960240364074707
],
[
7.433125019073486,
2.9344470500946045,
6.695384979248047
],
[
7.447072982788086,
5.789474010467529,
2.569135904312134
],
[
9.966458320617676,
7.221965789794922,
6.652146816253662
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_6_mp-1247117_elastic_B222_dist03_0_ssschf_18"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4092/MD_1218291452804402481394092.json | null | {"materials-project-id": "mp-1247117", "hash": "12182914528044024813940928716750893237839408544169547812587215626860074463621648924578423738022975358396567058300116262658817131901840220118625831493410154", "id": "MD_1218291452804402481394092"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4917255169565570827175818 | 4917255169565570827175818963476605911525539065888958407480693639216179996918565576540282716707053469056721326424101001991876234285964353660913978636068241 | 2025-04-16T15:44:31 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -108.823036 | [
[
-0.4214728772640228,
-0.28809019923210144,
0.14846935868263245
],
[
-0.7866867184638977,
0.14807741343975067,
0.24732239544391632
],
[
0.05642440915107727,
0.2870778441429138,
-0.6264289617538452
],
[
-0.12903982400894165,
0.7926108837127686,
0.347694367... | [
[
18.487743377685547,
1.8822259902954102,
-0.46405598521232605
],
[
1.8822259902954102,
21.402002334594727,
-0.7294890284538269
],
[
-0.46405598521232605,
-0.7294899821281433,
17.888856887817383
]
] | true | null | null | null | null | null | 1.197474 | 0.65889 | null | CO_3701722768757440438974440 | 370172276875744043897444021322134128404909989706427228900859280860587085127184320055169048741599705130423481662774943039894540235580650363882060308881971 | 10140194042314653310832257886249485888226730960511371529763225633326531280758961871148466445944096139917089975154742870470404190796636236564162224930467230 | [
[
10.101067543029785,
0,
0
],
[
0,
10.101067543029785,
0
],
[
3.030319929122925,
0,
10.101067543029785
]
] | [
[
0.7013120055198669,
0.087957002222538,
0.6132619976997375
],
[
8.962345123291016,
9.698603630065918,
4.122037887573242
],
[
3.697179079055786,
5.523773193359375,
8.621185302734375
],
[
2.285412073135376,
4.75870418548584,
4.716001987457275
],
[
4... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter3_0_mp-20483_elastic_B222_dist03_10_630_ssschf_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7910/MD_9366125194156827136547910.json | null | {"materials-project-id": "mp-20483", "temperature": 630, "hash": "936612519415682713654791020803511302999482037991704040802076483130329460553407629134369906077935503913783414612083765329042119915110795257985393087959680", "id": "MD_9366125194156827136547910"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4919086336059263379648498 | 4919086336059263379648498941892482666758787065941463121580047784304169994193324925513006242199633554056997177485841172250856454419890806359493517133561348 | 2025-04-16T19:57:30 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -109.807861 | [
[
-0.0772828534245491,
-0.2976973354816437,
-0.8382290601730347
],
[
-0.6099101901054382,
0.020184870809316635,
0.08251228928565979
],
[
0.43704456090927124,
-0.059586331248283386,
-0.04410498961806297
],
[
-0.023592419922351837,
-0.4081374406814575,
-0.40... | [
[
14.543893814086914,
0.8471279740333557,
-12.3463773727417
],
[
0.8471279740333557,
10.571105003356934,
-2.267896890640259
],
[
-12.3463773727417,
-2.267896890640259,
18.74359893798828
]
] | true | null | null | null | null | null | 1.423524 | 0.554952 | null | CO_3764513420335502068807056 | 3764513420335502068807056575354354832028184262054144142126673648050251266060456471022042736071189564904641464821053888210555115046797239997079885384504096 | 8777731021345082687115433767066356949406298946311347634422677099289824198379387384235795516631669785008582539447721850519224670713730393436192285950758777 | [
[
10.101067543029785,
0,
0
],
[
0,
10.101067543029785,
0
],
[
-3.030319929122925,
0,
10.101067543029785
]
] | [
[
2.432126045227051,
0.15689000487327576,
0.23690800368785858
],
[
3.936077117919922,
0.30207398533821106,
5.6264238357543945
],
[
-1.2274839878082275,
5.143909931182861,
9.750228881835938
],
[
3.4560749530792236,
5.173385143280029,
5.2080979347229
],
... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter3_0_mp-20483_elastic_B222_dist03_11_630_ssschf_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7910/MD_9366125194156827136547910.json | null | {"materials-project-id": "mp-20483", "temperature": 630, "hash": "936612519415682713654791020803511302999482037991704040802076483130329460553407629134369906077935503913783414612083765329042119915110795257985393087959680", "id": "MD_9366125194156827136547910"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4926643182679789733786208 | 4926643182679789733786208060629680933423691019768728891952776339215951076187522716163186703942926631577755279203850082992533410400877686538063348112931349 | 2025-04-17T17:35:57 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -38.214272 | [
[
10.16284465789795,
-5.41206693649292,
-0.27928587794303894
],
[
10.403069496154785,
-4.780195713043213,
-1.3982388973236084
],
[
1.571988821029663,
-1.5446102619171143,
-0.07982874661684036
],
[
1.635515809059143,
-1.1619161367416382,
-1.6008433103561401... | [
[
82.10868835449219,
-56.026832580566406,
-2.1522350311279297
],
[
-56.02682876586914,
31.370075225830078,
-0.14668600261211395
],
[
-2.1522350311279297,
-0.14668600261211395,
23.810693740844727
]
] | true | null | null | null | null | null | 11.768589 | 7.004835 | null | CO_8705312919586133524870516 | 8705312919586133524870516570890511882965654428190786219412666378107713854228506908042547277931185310115701313095913328379321331095950389598588824960641227 | 3412200453851182943346860067368047250859592759509816551675891651725183230308332221464742959313210917539566871085488286180481721508812475504762487941787413 | [
[
7.284615993499756,
2.18538498878479,
0
],
[
3.642307996749878,
7.40135383605957,
0
],
[
3.642307996749878,
3.195580005645752,
12.124713897705078
]
] | [
[
6.639773845672607,
3.5668270587921143,
4.715275764465332
],
[
8.464964866638184,
4.6182332038879395,
10.77249526977539
],
[
8.372876167297363,
6.7631611824035645,
4.720508098602295
],
[
10.197120666503906,
7.81550407409668,
10.772444725036621
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T157_4_mp-1057273_elastic_B222_dist03_6_ssschf_9"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4918/MD_4298541949066016602894918.json | null | {"materials-project-id": "mp-1057273", "hash": "4298541949066016602894918138863054242444702297682527921121145576855426253205047912927297935709019940806763529577212361750176899968002063804256191786893584", "id": "MD_4298541949066016602894918"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4925951404295676235568719 | 4925951404295676235568719691474206624036852969066068601922892504026411622538915023459103488272500133189041471793673943554605163872571518730513057628667687 | 2025-04-16T18:47:29 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -106.614723 | [
[
3.324773073196411,
-0.7276937961578369,
-0.004089260008186102
],
[
3.1753714084625244,
-0.7001055479049683,
-0.0010310199577361345
],
[
3.5172204971313477,
-0.7577732801437378,
-0.018486930057406425
],
[
3.276447057723999,
-0.7289448380470276,
0.01714872... | [
[
61.586021423339844,
-16.005027770996094,
0.03740699961781502
],
[
-16.005027770996094,
-0.621595025062561,
-0.01422400027513504
],
[
0.03740699961781502,
-0.01422400027513504,
-5.3977460861206055
]
] | true | null | null | null | null | null | 3.597972 | 1.706351 | null | CO_5830637981499738023808697 | 5830637981499738023808697878291577412124432702946203113222980205086828387313825007588000312861202599454353567857803527464599500655007888648866132449779412 | 12234723544356840987770449170049521604870622955416637696351564763780137534393215151989588539905548817101900368051112217900527812106630366614099263337002222 | [
[
10.101067543029785,
-3.030319929122925,
0
],
[
0,
10.101067543029785,
0
],
[
0,
0,
10.101067543029785
]
] | [
[
0.03450600057840347,
0.0030360000673681498,
10.093489646911621
],
[
0.047749001532793045,
10.08598518371582,
5.05083703994751
],
[
0.019972000271081924,
5.06129789352417,
0.008611000142991543
],
[
0.03140600025653839,
5.053504943847656,
5.057143211364746... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T157_0_mp-20483_elastic_B222_dist03_7_ssschf_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7541/MD_6866523180437286195697541.json | null | {"materials-project-id": "mp-20483", "hash": "6866523180437286195697541122528904205882048076310189769267922105468108335206301667425705564681416167762367760677175893354945966844463054070917376323690265", "id": "MD_6866523180437286195697541"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4925871852524014857692423 | 4925871852524014857692423229038967218435878872229794831505864164405058372846829150917398784919408416484770521619364046300242537476530219578730836391365949 | 2025-04-16T18:21:55 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -113.003181 | [
[
0.038189228624105453,
0.0806431695818901,
-0.20770511031150818
],
[
0.17330704629421234,
-0.06436342000961304,
-0.05643963813781738
],
[
0.018624670803546906,
-0.30184927582740784,
0.058956701308488846
],
[
-0.01565713994204998,
0.22133798897266388,
0.31... | [
[
-1.4883179664611816,
2.6680729389190674,
-1.6498219966888428
],
[
2.6680729389190674,
1.3133059740066528,
1.1499890089035034
],
[
-1.6498219966888428,
1.1499890089035034,
10.857047080993652
]
] | true | null | null | null | null | null | 0.508843 | 0.260098 | null | CO_6961277914914509807905335 | 696127791491450980790533507730266124985462010826649338575738149766155992352727676600660079779178329580401400756695855062653757807982488785033454599439237 | 11706916784748595218354778054069816654882088268409065002901217322848656355998569795937641295150285753693914892123151067304974132350092140891835428396588435 | [
[
7.364451885223389,
0,
0
],
[
3.449392080307007,
6.237584114074707,
0
],
[
-1.919739007949829,
-3.0109329223632812,
22.22515106201172
]
] | [
[
8.793622016906738,
3.391005039215088,
0.037703998386859894
],
[
7.0025529861450195,
4.469851970672607,
11.126923561096191
],
[
3.4475810527801514,
0.2904359996318817,
0.03474099934101105
],
[
1.576856017112732,
1.1289299726486206,
10.99983024597168
],
... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter3_2_mp-1186444_elastic_B222_dist03_8_157_ssschf_1"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/6007/MD_4494083289374521161766007.json | null | {"materials-project-id": "mp-1186444", "temperature": 157, "hash": "4494083289374521161766007364110082777995153663735916081210872555972128605949441230063046292730589656083432799624180381839003255074920636199451096946166455", "id": "MD_4494083289374521161766007"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4929872356067239542189210 | 4929872356067239542189210391454765849592821176347854301137693095076288648788774951202387244867483156084935912259245581146764337387281129943829772002825946 | 2025-04-16T16:21:06 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -48.063332 | [
[
0.29751983284950256,
-0.14839117228984833,
0.22678843140602112
],
[
0.08657289296388626,
0.11742659658193588,
0.009918520227074623
],
[
0.52339106798172,
-0.17658430337905884,
-0.3126078248023987
],
[
0.3109132945537567,
0.28834667801856995,
-0.078963510... | [
[
-2.2754170894622803,
1.8785409927368164,
1.3330860137939453
],
[
1.8785409927368164,
-2.0793650150299072,
0.06163699924945831
],
[
1.3330860137939453,
0.06163699924945831,
-2.259995937347412
]
] | true | null | null | null | null | null | 0.6347 | 0.344306 | null | CO_8428731479523244314706580 | 8428731479523244314706580812526705596287852084049116434402290981220039277179541255027112934069884678547651159719518418209205532750212032951784116672751603 | 2666758828375785096176860666681380417386733426419968807950040471397675260184786213738747962805966680162781022441576072337984863741583132513420296472019603 | [
[
10.002742767333984,
0,
0
],
[
5.001370906829834,
8.662630081176758,
0
],
[
5.001370906829834,
2.887542963027954,
8.167205810546875
]
] | [
[
7.49513578414917,
2.962686061859131,
6.645012855529785
],
[
7.519471168518066,
5.757266044616699,
2.5951550006866455
],
[
9.94834041595459,
7.298591136932373,
6.748269081115723
],
[
10.030652046203613,
1.465412974357605,
2.6355319023132324
],
[
1... | [
true,
true,
true
] | Pb15 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 15 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T157_6_mp-1247117_vacancies_Vac_0_ssschf_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4092/MD_1218291452804402481394092.json | null | {"materials-project-id": "mp-1247117", "hash": "12182914528044024813940928716750893237839408544169547812587215626860074463621648924578423738022975358396567058300116262658817131901840220118625831493410154", "id": "MD_1218291452804402481394092"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4928977149640413528646344 | 492897714964041352864634409237308363844951591279103642541896008719120228348268167808580516215266869144824619219106448604512692845663581037691683552413354 | 2025-04-16T21:51:46 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -52.751671 | [
[
-0.2880120873451233,
-0.4913906157016754,
-0.48012861609458923
],
[
0.03958014026284218,
-0.30128759145736694,
0.3387693464756012
],
[
-0.17523778975009918,
-0.08601220697164536,
-0.025435790419578552
],
[
-0.05484053120017052,
-0.22331738471984863,
-0.2... | [
[
-10.076757431030273,
-0.6308770179748535,
-0.046135999262332916
],
[
-0.6308770179748535,
-8.901599884033203,
0.5155959725379944
],
[
-0.046135999262332916,
0.5155959725379944,
-6.153361797332764
]
] | true | null | null | null | null | null | 1.213875 | 0.497014 | null | CO_4543993405908870858549710 | 4543993405908870858549710495687817742198458580596095278946766584991148703001049327043477196296295949136561748004363789464622921050612961156703991538142651 | 759706991797881126106435286219309969009597092774607237456400288860108422353305401353000455914186172307912077828754304682985312751772228852508092159122858 | [
[
8.008835792541504,
0,
0
],
[
0,
10.411486625671387,
0
],
[
0,
0,
8.008835792541504
]
] | [
[
1.8229390382766724,
2.25669002532959,
1.982748031616211
],
[
1.8770710229873657,
1.947666049003601,
6.04336404800415
],
[
1.7933470010757446,
6.331110954284668,
2.4384820461273193
],
[
2.477229118347168,
5.727337837219238,
5.77765417098999
],
[
6... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter1_3_mp-22692_elastic_B222_dist03_2_630_ssschf_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/2219/MD_4216183907645476182352219.json | null | {"materials-project-id": "mp-22692", "temperature": 630, "hash": "4216183907645476182352219849899286807441963985786891533594648850070140188285811577224912999967221802827529946230348782942055944267178891101236619179474093", "id": "MD_4216183907645476182352219"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4927528368247705440746788 | 4927528368247705440746788911696195418763133583520514269155628307245276352446235344078224130447105444757808192461969591379978529751180644685453934946176997 | 2025-04-16T21:56:50 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -101.300644 | [
[
-2.049570322036743,
0.14180812239646912,
-0.9383282661437988
],
[
-1.877292513847351,
0.6424945592880249,
-0.0816057026386261
],
[
-1.1135255098342896,
0.845811128616333,
0.5691187977790833
],
[
-0.5896457433700562,
0.10349983721971512,
-0.25616437196731... | [
[
57.29316711425781,
5.943988800048828,
2.6419599056243896
],
[
5.943990230560303,
62.50819396972656,
-0.01838899962604046
],
[
2.6419599056243896,
-0.018389999866485596,
68.3648910522461
]
] | true | null | null | null | null | null | 2.258608 | 1.306587 | null | CO_2454156405257424128982230 | 2454156405257424128982230973980300366438157517806108740979718774437087638527494725037457783477861633199119334115254486149414520435168798993251091715879005 | 11927909840399725212463307339512984312294433657776894858399573023420888511432249050832255017435610855927561310585879268175498838124779427952904997209541283 | [
[
10.545825004577637,
0,
0
],
[
2.9025208950042725,
9.675067901611328,
0
],
[
0,
0,
10.101067543029785
]
] | [
[
1.1594510078430176,
0.1561170071363449,
0.433133989572525
],
[
3.790266990661621,
8.979673385620117,
5.062372207641602
],
[
2.3254270553588867,
4.861692905426025,
9.839238166809082
],
[
1.6662609577178955,
4.573239803314209,
5.3848490715026855
],
[
... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter2_0_mp-20483_elastic_B222_dist03_6_630_ssschf_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7910/MD_9366125194156827136547910.json | null | {"materials-project-id": "mp-20483", "temperature": 630, "hash": "936612519415682713654791020803511302999482037991704040802076483130329460553407629134369906077935503913783414612083765329042119915110795257985393087959680", "id": "MD_9366125194156827136547910"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1005137081251489686885668 | 1005137081251489686885668372789482459511411858912111412287134862490652097126111381091733839373294344507163118337818254556009973184691110165087853514473818 | 2025-04-16T18:08:08 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -109.903366 | [
[
0.22301991283893585,
0.004952560178935528,
0.02329277992248535
],
[
0.23982617259025574,
0.04781588166952133,
-0.010333850048482418
],
[
0.28672218322753906,
-0.0029916500207036734,
-0.013046270236372948
],
[
0.2892717123031616,
0.004302179906517267,
0.0... | [
[
-9.183943748474121,
-0.04500100016593933,
-0.044879000633955
],
[
-0.04500100016593933,
-15.778112411499023,
0.04934699833393097
],
[
-0.044879000633955,
0.04934699833393097,
-15.820108413696289
]
] | true | null | null | null | null | null | 0.523913 | 0.338766 | null | CO_5059033673851200958504643 | 5059033673851200958504643604400651078020627510889810138128573985992909248876334760049514610225139792516227468576567976519260867075572829157241164054713305 | 7768513480736069962529850694918395527700757670858107796334051698844035719439124276272831276210729795822587879246389086085161026694866206097459297117033626 | [
[
13.131387710571289,
0,
0
],
[
0,
10.101067543029785,
0
],
[
0,
0,
10.101067543029785
]
] | [
[
0.010878999717533588,
0.023507000878453255,
10.083765983581543
],
[
0.043234001845121384,
10.082725524902344,
5.051164150238037
],
[
13.107166290283203,
5.092172145843506,
0.019967999309301376
],
[
0.0047610001638531685,
5.073859214782715,
5.065806865692... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T157_0_mp-20483_elastic_B222_dist03_0_ssschf_14"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7541/MD_6866523180437286195697541.json | null | {"materials-project-id": "mp-20483", "hash": "6866523180437286195697541122528904205882048076310189769267922105468108335206301667425705564681416167762367760677175893354945966844463054070917376323690265", "id": "MD_6866523180437286195697541"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1005873059917900304560677 | 10058730599179003045606771103965534827862792477746175353693054402677564392184220500088021427898255186037436016800455944230846004262223271749122088393256110 | 2025-04-16T18:44:52 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -53.171051 | [
[
0.2207813560962677,
0.1463816910982132,
0.03639597073197365
],
[
0.043598949909210205,
-0.04388013854622841,
-0.1699855625629425
],
[
0.1383800357580185,
-0.30216076970100403,
0.027573689818382263
],
[
-0.3080599308013916,
0.25552991032600403,
0.07805699... | [
[
1.4581849575042725,
0.021741999313235283,
2.327594041824341
],
[
0.021741999313235283,
4.224617004394531,
1.0448689460754395
],
[
2.327594041824341,
1.0448689460754395,
0.4840860068798065
]
] | true | null | null | null | null | null | 0.723441 | 0.436133 | null | CO_1234288870269872866847324 | 12342888702698728668473248603035130939745468441470578998294844602394118353779228723230484202692977327809097000917612107267003314427113094369158898316629781 | 2497959090189680740895492809528409159938414076206864000326185992066046184793093021014402321673756286634517591744382086021567318415359870956586539471620964 | [
[
9.470001220703125,
0,
0
],
[
4.735000133514404,
6.308661937713623,
0
],
[
4.735000133514404,
2.1028881072998047,
12.124713897705078
]
] | [
[
4.96233606338501,
3.555943012237549,
4.5224409103393555
],
[
8.073859214782715,
4.37776517868042,
10.913061141967773
],
[
3.0369749069213867,
0.7970010042190552,
4.054232120513916
],
[
9.604205131530762,
7.315153121948242,
10.625290870666504
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter3_4_mp-1057273_elastic_B222_dist03_0_157_ssschf_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3945/MD_1551354890820179446633945.json | null | {"materials-project-id": "mp-1057273", "temperature": 157, "hash": "1551354890820179446633945269161965949360978591463735554477079777375355282572990272213653165168526829441887160149167779826747414497133576186676865772641305", "id": "MD_1551354890820179446633945"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1006198645965577833769652 | 1006198645965577833769652375374612395642821601326686146249844208521525935883991774044753002661584144852973081514370218866810170088189490972984094568861780 | 2025-04-16T21:27:46 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -53.651478 | [
[
0.002404680009931326,
-0.08644265681505203,
0.016439899802207947
],
[
-0.009380069561302662,
-0.0710272565484047,
0.0007554300245828927
],
[
0.08303339034318924,
-2.047729253768921,
0.4027653634548187
],
[
-0.013638090342283249,
-1.9998964071273804,
0.41... | [
[
13.392181396484375,
-0.08040399849414825,
0.019883999601006508
],
[
-0.08040399849414825,
15.025823593139648,
-4.676530838012695
],
[
0.019883999601006508,
-4.676529884338379,
-3.8309519290924072
]
] | true | null | null | null | null | null | 2.180121 | 1.076038 | null | CO_4931522901953857325614133 | 4931522901953857325614133613457434693350613962621234808150906555758511393995949905980978090303976717638016999511198890528075318179605913378594180147590625 | 49669757361358985519496961916279003820335790090371231471713934874422362635913965467337591042834880672754241747890403456395576943504915555812495553819665 | [
[
8.008835792541504,
0,
0
],
[
0,
8.008835792541504,
-2.402651071548462
],
[
0,
0,
8.008835792541504
]
] | [
[
2.00226092338562,
2.006787061691284,
1.9982839822769165
],
[
2.0088090896606445,
1.99822199344635,
6.006389141082764
],
[
1.995048999786377,
6.012701034545898,
2.0063600540161133
],
[
2.0009100437164307,
6.008978843688965,
6.009778022766113
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T157_3_mp-22692_elastic_B222_dist03_9_ssschf_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7370/MD_9333374068628620670627370.json | null | {"materials-project-id": "mp-22692", "hash": "9333374068628620670627370462947927221293441062374905814648084432977872035415094077775471005469168769322816698781386115705191203409732106762127534452025292", "id": "MD_9333374068628620670627370"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1006190214298863814659773 | 10061902142988638146597736083807066208528873892021678212053122133783876558612071561062135074717274572476728716187055923015726961337289227243019394677513256 | 2025-04-16T17:55:33 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -110.031822 | [
[
-0.19211527705192566,
0.1611478626728058,
-0.37712687253952026
],
[
-0.4158399999141693,
-0.20875561237335205,
0.5286229848861694
],
[
0.03609485179185867,
0.19829311966896057,
-0.2813081443309784
],
[
-0.37937361001968384,
0.2265097200870514,
-0.3612964... | [
[
13.62742805480957,
1.4841599464416504,
0.910099983215332
],
[
1.4841599464416504,
13.93836498260498,
-4.073766231536865
],
[
0.910099983215332,
-4.073766231536865,
13.123966217041016
]
] | true | null | null | null | null | null | 1.263332 | 0.509845 | null | CO_6902401830447911600235131 | 6902401830447911600235131580492180544685123935925555593498846899078346824400275151600049359720136021519832933138619382866744607658647754351978394995808213 | 7821339098407084714796981616403909168337301026989417119388048319107462334943646107988097099404057889236137813014955590624835986367329297027048264010468364 | [
[
10.101067543029785,
0,
0
],
[
0,
10.545825004577637,
0
],
[
0,
-2.9025208950042725,
9.675067901611328
]
] | [
[
0.15280799567699432,
0.09622900187969208,
8.55939769744873
],
[
10.021552085876465,
2.41158390045166,
4.872384071350098
],
[
9.512639999389648,
7.949947834014893,
2.486967086791992
],
[
1.9855870008468628,
5.207915782928467,
6.873894214630127
],
[
... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter1_0_mp-20483_elastic_B222_dist03_9_630_ssschf_3"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7910/MD_9366125194156827136547910.json | null | {"materials-project-id": "mp-20483", "temperature": 630, "hash": "936612519415682713654791020803511302999482037991704040802076483130329460553407629134369906077935503913783414612083765329042119915110795257985393087959680", "id": "MD_9366125194156827136547910"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1006215452094603354103699 | 10062154520946033541036995658758744399088367162832377293913977294632560213340532142683878908683035203348563450502159741192505229434959785510610403128536564 | 2025-04-16T21:22:14 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -55.413071 | [
[
-0.035973239690065384,
0.4064728617668152,
-0.032760679721832275
],
[
-0.08193507790565491,
0.057959869503974915,
-0.052773188799619675
],
[
-0.13462796807289124,
-0.20893621444702148,
0.17530588805675507
],
[
0.09683041274547577,
0.0925995334982872,
0.1... | [
[
-5.86968994140625,
0.7354400157928467,
0.3822450041770935
],
[
0.7354400157928467,
1.9498430490493774,
0.39541900157928467
],
[
0.3822450041770935,
0.39541900157928467,
-4.942110061645508
]
] | true | null | null | null | null | null | 0.409375 | 0.181281 | null | CO_6651334504310972214182529 | 66513345043109722141825292824334066316097420908576930271191246715962347112415563411532560644411941743319982426194997491998578337242355597835576837425222 | 6884851395370219481732924317796045034283228866843027804977768134530639288744771857457130995636236222717260823523568206158427350866138058711544611625151294 | [
[
7.6053619384765625,
0,
0
],
[
1.9899009466171265,
6.042602062225342,
0
],
[
3.198421001434326,
2.0142009258270264,
12.124713897705078
]
] | [
[
4.084352016448975,
6.368948936462402,
4.376924991607666
],
[
3.9832770824432373,
1.9173740148544312,
10.27721118927002
],
[
3.832267999649048,
3.213157892227173,
4.375870227813721
],
[
5.665830135345459,
4.754623889923096,
10.569282531738281
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter1_4_mp-1057273_elastic_B222_dist03_7_157_ssschf_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3945/MD_1551354890820179446633945.json | null | {"materials-project-id": "mp-1057273", "temperature": 157, "hash": "1551354890820179446633945269161965949360978591463735554477079777375355282572990272213653165168526829441887160149167779826747414497133576186676865772641305", "id": "MD_1551354890820179446633945"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1006547190463761109868229 | 10065471904637611098682291169598823515273039978264386489095701039789864376141935063894218163993732219211046457113667714165942845184564604021510356177382150 | 2025-04-16T17:31:20 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -53.324005 | [
[
0.14364108443260193,
-0.3045291602611542,
0.3354126811027527
],
[
0.09660114347934723,
0.15236639976501465,
0.1373887062072754
],
[
-0.3828592598438263,
0.02816805988550186,
0.21834911406040192
],
[
0.1233130693435669,
-0.03471900150179863,
-0.3299515843... | [
[
-2.3630928993225098,
0.3420810103416443,
0.008022000081837177
],
[
0.3420819938182831,
-2.6167759895324707,
-0.7058889865875244
],
[
0.008022000081837177,
-0.7058889865875244,
-0.7477750182151794
]
] | true | null | null | null | null | null | 0.773256 | 0.387563 | null | CO_9188098185068540317767084 | 918809818506854031776708466597537167820189975794576145252704964683290875447729975474862970731642617301261609276440724685731212654809976818296034089822154 | 10803943662193794233108113835908093881298932882338400820171660892907173562493890400441294823813878690524559858405295000109882636218264340220278332425562445 | [
[
10.0027437210083,
0,
0
],
[
5.00137186050415,
8.662630081176758,
0
],
[
2.5512099266052246,
2.8875439167022705,
8.167205810546875
]
] | [
[
5.606604099273682,
2.7318689823150635,
1.6891529560089111
],
[
8.01734733581543,
3.9714930057525635,
7.064848899841309
],
[
6.329092979431152,
6.047089099884033,
2.190298080444336
],
[
10.016313552856445,
7.446767807006836,
7.708466053009033
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter3_6_mp-1247117_elastic_B222_dist03_11_157_ssschf_3"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/6100/MD_1238636786334939295516100.json | null | {"materials-project-id": "mp-1247117", "temperature": 157, "hash": "12386367863349392955161006102168583884498630857116333568776759852785345418758296354314724733721956624484150988243946513969402913433227223197165872541868942", "id": "MD_1238636786334939295516100"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1006550120970960817773615 | 10065501209709608177736154826534878170583759223238705130261398345360365561418523582592888190816682453704191598200887175197467719460630449303841467444566588 | 2025-04-16T21:37:17 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -14.195294 | [
[
0.09107044339179993,
0.045242808759212494,
-0.3025610148906708
],
[
-0.20261915028095245,
-0.12146785110235214,
0.18190144002437592
],
[
0.12589658796787262,
0.08768144249916077,
-0.018125999718904495
],
[
-0.014367589727044106,
-0.011470709927380085,
0.... | [
[
-0.4226349890232086,
0.20680299401283264,
-0.29051798582077026
],
[
0.20680299401283264,
-0.36254599690437317,
0.02230999991297722
],
[
-0.29051798582077026,
0.02230999991297722,
1.0269110202789307
]
] | true | null | null | null | null | null | 0.319193 | 0.227961 | null | CO_7271444776033484233715369 | 7271444776033484233715369807730002844749605193331907879434017355080433085513180280992159236505322256107652660946167468461902576925492182958494689700944500 | 8543094946418796227085564327982547908471758930097621585519194724731325765881295532509245304700623976412574468364419072754051274178472745637240538527253380 | [
[
3.563908100128174,
0,
0
],
[
1.781954050064087,
3.086435079574585,
0
],
[
0,
0,
11.601869583129883
]
] | [
[
3.5436770915985107,
0.11492200195789337,
0.13509799540042877
],
[
4.018797874450684,
2.1244730949401855,
2.891221046447754
],
[
4.92379903793335,
3.04524302482605,
5.936108112335205
],
[
1.697556972503662,
1.1386849880218506,
8.74425983428955
]
] | [
true,
true,
true
] | Pb4 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82
] | 4 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter1_2_mp-1186444_630_ssschf_5",
"Pb_Pb_iter3_2_mp-1186444_630_ssschf_14",
"Pb_Pb_iter1_2_mp-1186444_157_ssschf_3"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/6007/MD_4494083289374521161766007.json | null | {"materials-project-id": "mp-1186444", "temperature": 157, "hash": "4494083289374521161766007364110082777995153663735916081210872555972128605949441230063046292730589656083432799624180381839003255074920636199451096946166455", "id": "MD_4494083289374521161766007"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1004021866589344947247274 | 10040218665893449472472743340039469892992108347254135151485414348958856049160552031917627884225879258302111259026042720316449639408035617043797098037337584 | 2025-04-16T18:22:48 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -53.485737 | [
[
0.02322348952293396,
-0.1356901228427887,
0.05320461094379425
],
[
-0.05052601173520088,
-0.052934691309928894,
-0.01950930990278721
],
[
0.14353536069393158,
-2.077342987060547,
-0.4373167157173157
],
[
0.20664985477924347,
-2.0835845470428467,
-0.37470... | [
[
14.329298973083496,
-0.44930300116539,
-0.12247800081968307
],
[
-0.44930300116539,
15.53890609741211,
4.505889892578125
],
[
-0.12247800081968307,
4.505889892578125,
-3.874804973602295
]
] | true | null | null | null | null | null | 2.292824 | 1.138388 | null | CO_4212145448155366493780794 | 4212145448155366493780794631141119990770782912631377129832176107863685348544745021687618825649758906137040695735228166863528616514913829862868673187911110 | 3870450170539625604377030763187030404452577502080168692143780757492509040752169917172007718290236179339567359335504063229621639219401848424835641119482049 | [
[
8.008835792541504,
0,
0
],
[
0,
8.008835792541504,
2.402651071548462
],
[
0,
0,
8.008835792541504
]
] | [
[
2.0025360584259033,
2.027000904083252,
1.9808349609375
],
[
2.0381081104278564,
1.980443000793457,
6.005230903625488
],
[
1.963333010673523,
6.038096904754639,
2.019507884979248
],
[
1.9955470561981201,
6.017733097076416,
6.01858377456665
],
[
6.... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_3_mp-22692_elastic_B222_dist03_8_ssschf_1"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7370/MD_9333374068628620670627370.json | null | {"materials-project-id": "mp-22692", "hash": "9333374068628620670627370462947927221293441062374905814648084432977872035415094077775471005469168769322816698781386115705191203409732106762127534452025292", "id": "MD_9333374068628620670627370"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1004297676864688580198550 | 10042976768646885801985504243098152046155291665759868955527514754319878752524712492690688759063156884587795480194092020770005308031897281071465559900015556 | 2025-04-16T21:23:51 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -58.332432 | [
[
1.6990888118743896,
-1.8573857545852661,
-0.3360985219478607
],
[
1.6648352146148682,
-1.8126075267791748,
-0.33772096037864685
],
[
18.1994571685791,
-9.642651557922363,
-0.2589997351169586
],
[
17.98613929748535,
-9.589948654174805,
-0.2653953433036804... | [
[
287.1341247558594,
-170.10101318359375,
-1.7560189962387085
],
[
-170.10101318359375,
108.81717681884766,
-5.538846969604492
],
[
-1.7560189962387085,
-5.538846969604492,
32.37816619873047
]
] | true | null | null | null | null | null | 20.748791 | 11.587288 | null | CO_1818610804572544443277101 | 1818610804572544443277101011582309598837556257646451948209199935815519523526312807250282708615783108583043322774751281675339957653095372803591104341865773 | 1133844508855929062661113745883433477105046686712435634562248106267012101171892063914868676952899716147142931652330484033443260758537966019416769906465427 | [
[
7.127816200256348,
2.1383450031280518,
0
],
[
-3.563908100128174,
-7.242042064666748,
0
],
[
0,
0,
-23.203739166259766
]
] | [
[
3.478384017944336,
-0.07651499658823013,
-11.469021797180176
],
[
3.4813759326934814,
-0.08042900264263153,
-23.069181442260742
],
[
1.7333060503005981,
-3.1806259155273438,
-11.465323448181152
],
[
1.7356380224227905,
-3.182248115539551,
-23.06766891479... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T157_2_mp-1186444_elastic_B222_dist03_6_ssschf_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0568/MD_3001303209448573977890568.json | null | {"materials-project-id": "mp-1186444", "hash": "3001303209448573977890568864012358564332685967289152378865757614081321139331635749108357249258422239209908994494832818753777169890397878707599282006188364", "id": "MD_3001303209448573977890568"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1004530482274150486566251 | 10045304822741504865662517481419388567419300964082596501952919077817546346473622545547322213110830654167625120307819185781457807077436008282972191175866706 | 2025-04-16T21:21:56 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -52.441166 | [
[
0.13751548528671265,
-0.05729952082037926,
0.25425049662590027
],
[
-0.09573560953140259,
-0.05032813921570778,
0.059850361198186874
],
[
0.5019403696060181,
-0.41096916794776917,
-0.31080248951911926
],
[
0.10424622148275375,
0.02910510078072548,
-0.278... | [
[
-7.081157207489014,
0.4513950049877167,
1.5845119953155518
],
[
0.4513950049877167,
-5.385509014129639,
0.37817099690437317
],
[
1.5845119953155518,
0.37817099690437317,
-4.090092182159424
]
] | true | null | null | null | null | null | 1.88331 | 0.577534 | null | CO_6822268948472696344871383 | 682226894847269634487138314704225142714028774620164056492826209730854305383627129444266462523459803075237714159407524009024629851632360044836472681237202 | 8888015516236066538980602070075446439308384098331576791074610299530924916221659784281889841363930985231660876532923764999834691867037551258514333906457932 | [
[
7.284615993499756,
0,
0
],
[
3.642307996749878,
6.308661937713623,
0
],
[
3.642307996749878,
2.1028881072998047,
15.762127876281738
]
] | [
[
6.549302101135254,
3.7931149005889893,
4.593262195587158
],
[
8.625569343566895,
4.506059169769287,
10.698074340820312
],
[
4.430414199829102,
0.7850490212440491,
4.81891393661499
],
[
6.505545139312744,
1.7035809755325317,
10.782830238342285
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_4_mp-1057273_elastic_B222_dist03_4_ssschf_19"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4918/MD_4298541949066016602894918.json | null | {"materials-project-id": "mp-1057273", "hash": "4298541949066016602894918138863054242444702297682527921121145576855426253205047912927297935709019940806763529577212361750176899968002063804256191786893584", "id": "MD_4298541949066016602894918"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1004747827802059207652831 | 10047478278020592076528311277905135055037416828099642115003394164574847050649431524443114217785830643795207985913798488443373403170768886306568574786986487 | 2025-04-16T17:02:50 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -112.936905 | [
[
-0.025026600807905197,
0.051568228751420975,
-0.195676788687706
],
[
-0.1377861052751541,
0.10365313291549683,
-0.23378567397594452
],
[
0.058346278965473175,
-0.07640431821346283,
-0.26433777809143066
],
[
-0.12571273744106293,
0.0393698513507843,
-0.37... | [
[
2.1149559020996094,
-0.8071209788322449,
0.6996480226516724
],
[
-0.8071200251579285,
-1.0119080543518066,
-2.699795961380005
],
[
0.6996480226516724,
-2.6997950077056885,
6.853454113006592
]
] | true | null | null | null | null | null | 0.496542 | 0.268947 | null | CO_9516232165401599535429588 | 9516232165401599535429588580634858230752457974518037030442874497631714305705496032076590955867047342397236238189292114035028575351220056068683636101375329 | 3283333998550120353666138502083299092721211544701104006643501391494604720267832286762646615142287630183035809416222363654699087832236307401346390387278982 | [
[
7.127816200256348,
0,
0
],
[
-3.563908100128174,
-6.17287015914917,
0
],
[
-6.961122035980225,
0,
-23.203739166259766
]
] | [
[
3.4807169437408447,
-0.027563000097870827,
-11.507108688354492
],
[
-3.5842440128326416,
-0.1103300005197525,
-23.073305130004883
],
[
1.6292109489440918,
-3.079029083251953,
-11.4336519241333
],
[
-5.442573070526123,
-3.1144258975982666,
-23.04586410522... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_2_mp-1186444_elastic_B222_dist03_10_ssschf_9"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0568/MD_3001303209448573977890568.json | null | {"materials-project-id": "mp-1186444", "hash": "3001303209448573977890568864012358564332685967289152378865757614081321139331635749108357249258422239209908994494832818753777169890397878707599282006188364", "id": "MD_3001303209448573977890568"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1004616370625596483572798 | 10046163706255964835727982387348805220119031238497447300488266409157506624604428266929665015694327391504212786525187298695503938625833771457785422637023596 | 2025-04-16T18:08:39 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -113.071342 | [
[
-0.07419347763061523,
0.06280782073736191,
-0.2731383144855499
],
[
-0.130301833152771,
0.0774727314710617,
-0.2755003869533539
],
[
-0.057410888373851776,
0.033046990633010864,
-0.2879612445831299
],
[
-0.1280764937400818,
0.05938035994768143,
-0.310787... | [
[
1.1080759763717651,
-0.7424650192260742,
0.5541250109672546
],
[
-0.7424650192260742,
-2.0243918895721436,
-2.5682029724121094
],
[
0.5541250109672546,
-2.5682029724121094,
6.106385231018066
]
] | true | null | null | null | null | null | 0.341348 | 0.241687 | null | CO_2499287667119812095012222 | 2499287667119812095012222712098492583666045429551318774663646726885501383288240428100231808075878919280543632215677515207505964998804227032269119114600491 | 9050841610478655627379907871040756149177186916193440209113799344984648262013669150511330672130250178593336062974479235571582566856811231790950028062075413 | [
[
7.127816200256348,
0,
0
],
[
-3.563908100128174,
-6.17287015914917,
0
],
[
6.961122035980225,
0,
-23.203739166259766
]
] | [
[
3.4764199256896973,
-0.06263100355863571,
-11.476426124572754
],
[
10.621001243591309,
-0.08462700247764587,
-23.068815231323242
],
[
1.6759029626846313,
-3.139570951461792,
-11.456838607788086
],
[
8.818770408630371,
-3.1491470336914062,
-23.06128883361... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_2_mp-1186444_elastic_B222_dist03_11_ssschf_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0568/MD_3001303209448573977890568.json | null | {"materials-project-id": "mp-1186444", "hash": "3001303209448573977890568864012358564332685967289152378865757614081321139331635749108357249258422239209908994494832818753777169890397878707599282006188364", "id": "MD_3001303209448573977890568"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1004813735564088594433898 | 10048137355640885944338985079924669372996492175930739376396937317556506000911669320475811012644673830113468674529680893277308957980659682285801435898307265 | 2025-04-16T21:09:01 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -111.515045 | [
[
0.1574384570121765,
-0.1561107337474823,
0.29968664050102234
],
[
-0.01094031985849142,
0.02236988954246044,
-0.0074035101570189
],
[
-0.02123367041349411,
-0.08047475665807724,
-0.03826247155666351
],
[
0.11831442266702652,
-0.18557021021842957,
-0.1917... | [
[
6.055491924285889,
0.80731201171875,
18.628570556640625
],
[
0.80731201171875,
0.16214700043201447,
-1.1041940450668335
],
[
18.628570556640625,
-1.1041940450668335,
16.538179397583008
]
] | true | null | null | null | null | null | 0.555478 | 0.240992 | null | CO_4738208532750512459882260 | 4738208532750512459882260497183385435254977557237639638971605662873850261637240362024311042963821934120845179069068748729097980257935066407679202441415824 | 2198544551579237318378778426527870886705676520961460334402964542525382567389746713713985067159095655365416329603704514252455692834041291140048970515140868 | [
[
10.101067543029785,
0,
0
],
[
0,
10.101067543029785,
0
],
[
3.030319929122925,
0,
10.101067543029785
]
] | [
[
3.8741769790649414,
10.047865867614746,
9.963269233703613
],
[
9.823859214782715,
10.039905548095703,
4.955835819244385
],
[
0.6195880174636841,
5.054503917694092,
0.012637999840080738
],
[
9.769509315490723,
5.170918941497803,
5.108675956726074
],
[... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter3_0_mp-20483_elastic_B222_dist03_10_157_ssschf_9"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/9017/MD_4160231086597448913319017.json | null | {"materials-project-id": "mp-20483", "temperature": 157, "hash": "4160231086597448913319017209307298302697488380098242674284552574665608300205260724004809568608406194079168794686872148286679042233178135486747385671400424", "id": "MD_4160231086597448913319017"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1003554250713231274209786 | 10035542507132312742097869073945778662161633917296693439616435163324424685055900281971932978555835518526166367169147203201144747882418563984647715451448771 | 2025-04-16T18:44:52 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | 3.47569 | [
[
11.945781707763672,
-0.12527337670326233,
0.15002040565013885
],
[
11.84658432006836,
0.12222970277070999,
0.025875769555568695
],
[
12.181761741638184,
-0.23800601065158844,
-0.26424962282180786
],
[
11.529160499572754,
-0.005630699917674065,
-0.1734486... | [
[
588.9612426757812,
-0.4832170009613037,
-0.0540039986371994
],
[
-0.4832180142402649,
256.3412170410156,
-0.0005830000154674053
],
[
-0.05400500074028969,
-0.000582000007852912,
256.26739501953125
]
] | true | null | null | null | null | null | 16.996012 | 14.159374 | null | CO_7248439979910044181346407 | 7248439979910044181346407431622229264173366336577337449875488800142504491591713935296120303161614588186597112448088446358873721308865825245585574926305476 | 10665738095097159488532934459299255389487877273589622597261674164141962220081896400856455328618034168361924203758028248859144116574122310699446094229143206 | [
[
7.0707478523254395,
0,
0
],
[
0,
10.101067543029785,
0
],
[
0,
0,
10.101067543029785
]
] | [
[
0.08149400353431702,
0.006095999851822853,
10.096774101257324
],
[
0.08963300287723541,
10.096175193786621,
5.050879001617432
],
[
0.07345400005578995,
5.0612030029296875,
0.004610000178217888
],
[
0.077115997672081,
5.057104110717773,
5.054059028625488
... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_0_mp-20483_elastic_B222_dist03_1_ssschf_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7541/MD_6866523180437286195697541.json | null | {"materials-project-id": "mp-20483", "hash": "6866523180437286195697541122528904205882048076310189769267922105468108335206301667425705564681416167762367760677175893354945966844463054070917376323690265", "id": "MD_6866523180437286195697541"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1003597963324060139378815 | 1003597963324060139378815516190293311762099556343854639198332797386700324287622338494084189529245030491950162122971522828110225844519655887053533583788141 | 2025-04-16T20:03:53 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -53.131355 | [
[
0.010822620242834091,
-0.03311033919453621,
-0.20450329780578613
],
[
-0.034816280007362366,
-0.30209729075431824,
0.03344377130270004
],
[
0.08398391306400299,
-0.056803520768880844,
-0.11977419257164001
],
[
-0.029668349772691727,
0.19530683755874634,
... | [
[
-6.998855113983154,
0.4193379878997803,
-1.351897954940796
],
[
0.4193379878997803,
-5.016744136810303,
-0.7561159729957581
],
[
-1.351897954940796,
-0.7561159729957581,
-2.477480888366699
]
] | true | null | null | null | null | null | 0.443919 | 0.212224 | null | CO_1060487463550413015386773 | 1060487463550413015386773951025073701639379517871575838400139580383831509014865159505683622407426253938402505019162355445802708670844594686438131546982550 | 4978072614889374020849505874541563402215845640029027752474602322617321775192308150522651701335011774165309525013168306967170272929719699511601968491314952 | [
[
10.0027437210083,
0,
0
],
[
5.00137186050415,
9.044051170349121,
0
],
[
0,
-3.682537078857422,
7.822764873504639
]
] | [
[
4.734494209289551,
0.2558920085430145,
7.702709197998047
],
[
2.2843921184539795,
0.28974100947380066,
4.547944068908691
],
[
2.564337968826294,
-0.3743390142917633,
1.3647830486297607
],
[
4.397456169128418,
2.6230309009552,
5.233843803405762
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter1_6_mp-1247117_elastic_B222_dist03_8_157_ssschf_5"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/6100/MD_1238636786334939295516100.json | null | {"materials-project-id": "mp-1247117", "temperature": 157, "hash": "12386367863349392955161006102168583884498630857116333568776759852785345418758296354314724733721956624484150988243946513969402913433227223197165872541868942", "id": "MD_1238636786334939295516100"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1003952530945619168987238 | 10039525309456191689872382956539136307939958694307599488591644977151962989495982399342570283676512766434475409971271537778235940955021008380829330390550069 | 2025-04-16T20:43:32 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -90.965294 | [
[
1.1644372940063477,
-7.498663902282715,
8.63040542602539
],
[
0.9092577695846558,
-7.488071918487549,
8.563969612121582
],
[
-0.10416146367788315,
-0.01290378998965025,
-0.17390142381191254
],
[
-0.11798633635044098,
-0.007390209939330816,
-0.18622361123... | [
[
113.02237701416016,
-5.231425762176514,
4.681733131408691
],
[
-5.231425762176514,
29.429977416992188,
-40.20480728149414
],
[
4.681733131408691,
-40.20480728149414,
44.44959259033203
]
] | true | null | null | null | null | null | 11.928497 | 3.165396 | null | CO_2870378392009318221862605 | 2870378392009318221862605603341853973117725166797005115728336727965640187478242355312459710563015584688507168458270118608359304798270638532792279043101655 | 2526462452104029254549826194729005550533157609469316639561350954582628137756505891856854002006339207386934660220989447928936372108247982636785534582280078 | [
[
7.127816200256348,
0,
0
],
[
-3.563908100128174,
-6.17287015914917,
-1.8518610000610352
],
[
0,
0,
-23.203739166259766
]
] | [
[
3.4764010906219482,
-0.07885300368070602,
-11.460762023925781
],
[
3.4816079139709473,
-0.08575499802827835,
-23.059675216674805
],
[
1.6872620582580566,
-3.1545960903167725,
-11.463656425476074
],
[
1.6920009851455688,
-3.1576030254364014,
-23.066337585... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T157_2_mp-1186444_elastic_B222_dist03_8_ssschf_8"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0568/MD_3001303209448573977890568.json | null | {"materials-project-id": "mp-1186444", "hash": "3001303209448573977890568864012358564332685967289152378865757614081321139331635749108357249258422239209908994494832818753777169890397878707599282006188364", "id": "MD_3001303209448573977890568"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4957663142237470953159921 | 4957663142237470953159921015998670268810585932679431441798635346338581193904101757005711326144259800503775277031065983970079969873241369879930230895653336 | 2025-04-16T20:28:37 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -53.78854 | [
[
0.008884640410542488,
-0.10097386687994003,
0.03703156113624573
],
[
-0.0308393407613039,
-0.051057860255241394,
-0.0116867795586586
],
[
0.2550518810749054,
-1.9683488607406616,
0.37987443804740906
],
[
-0.04062483832240105,
-1.8174062967300415,
0.41129... | [
[
12.667091369628906,
-0.2287050038576126,
0.061076000332832336
],
[
-0.2287050038576126,
14.61506175994873,
-4.759819984436035
],
[
0.061076000332832336,
-4.759819984436035,
-3.6688530445098877
]
] | true | null | null | null | null | null | 2.292923 | 1.024173 | null | CO_7133003004907943034238594 | 7133003004907943034238594771631437911436266081039848700133398171630243044928630362538290216150373705699837974737986504940049973514998065232987566764394634 | 12251446800564456445415610163838764197610911792021788163974105987627270022140214549924926249499390608597007836960918649890000227742146972784855942714639052 | [
[
8.008835792541504,
0,
0
],
[
0,
8.008835792541504,
-2.402651071548462
],
[
0,
0,
8.008835792541504
]
] | [
[
2.0024020671844482,
2.01652193069458,
1.989588975906372
],
[
2.023559093475342,
1.988845944404602,
6.005843162536621
],
[
1.979691982269287,
6.013783931732178,
2.018152952194214
],
[
1.9978710412979126,
6.002124786376953,
6.0194091796875
],
[
6.0... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T157_3_mp-22692_elastic_B222_dist03_9_ssschf_16"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7370/MD_9333374068628620670627370.json | null | {"materials-project-id": "mp-22692", "hash": "9333374068628620670627370462947927221293441062374905814648084432977872035415094077775471005469168769322816698781386115705191203409732106762127534452025292", "id": "MD_9333374068628620670627370"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4958540211934105173898757 | 4958540211934105173898757856753202827624366551742640958796766319020099556920731615797210026311803670577656942352201490921267036203185827506496253071727450 | 2025-04-16T21:43:16 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -49.34499 | [
[
0.3416682481765747,
0.16812005639076233,
-0.031234009191393852
],
[
0.03449670970439911,
-0.2673129439353943,
0.24676428735256195
],
[
-0.2430860549211502,
0.24115557968616486,
0.2781267762184143
],
[
-0.14167428016662598,
-0.25204288959503174,
0.2817354... | [
[
-4.9151930809021,
-0.5737079977989197,
0.9457929730415344
],
[
-0.5737079977989197,
-3.1307549476623535,
-2.7211790084838867
],
[
0.9457929730415344,
-2.7211790084838867,
-6.22321891784668
]
] | true | null | null | null | null | null | 0.521633 | 0.338272 | null | CO_6384427370096052925022475 | 6384427370096052925022475282598915788797737944035038979007499905003256869149094544583252644485064439839887457448539959799904012846377170569327705982392834 | 2298279029111492025005394209773901322818705747174428844957707597320780389618976483812782429929859301975953768212049863503729653938021029228668405995278700 | [
[
10.0027437210083,
0,
0
],
[
5.00137186050415,
11.261419296264648,
0
],
[
5.00137186050415,
3.7538070678710938,
8.167205810546875
]
] | [
[
10.097220420837402,
12.386697769165039,
2.9457149505615234
],
[
9.626519203186035,
4.356335163116455,
7.945490837097168
],
[
7.535656929016113,
3.4382920265197754,
3.1208689212799072
],
[
9.96254825592041,
7.181613922119141,
6.259607791900635
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter1_6_mp-1247117_elastic_B222_dist03_2_157_ssschf_1"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/6100/MD_1238636786334939295516100.json | null | {"materials-project-id": "mp-1247117", "temperature": 157, "hash": "12386367863349392955161006102168583884498630857116333568776759852785345418758296354314724733721956624484150988243946513969402913433227223197165872541868942", "id": "MD_1238636786334939295516100"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4959098598687849981465008 | 49590985986878499814650084900372977035753253026746802910601677860806296688823279606321878856495856856058535017388690126292328027073930750581947702573879 | 2025-04-16T22:03:29 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -111.545372 | [
[
0.8787739872932434,
1.848219394683838,
0.009597989730536938
],
[
-0.06303274631500244,
0.14195604622364044,
0.0904194787144661
],
[
0.9173458218574524,
-0.07751671224832535,
1.8188501596450806
],
[
-0.0019307599868625402,
-0.03296469897031784,
0.00634350... | [
[
36.52583694458008,
-0.7042800188064575,
-0.3590889871120453
],
[
-0.7042800188064575,
39.04008483886719,
0.1517370045185089
],
[
-0.3590889871120453,
0.1517370045185089,
39.2881965637207
]
] | true | null | null | null | null | null | 2.384161 | 0.639644 | null | CO_4068101065622158145259282 | 4068101065622158145259282777733897362794448484663562618531668632418395026364854241249677380435117591927316906410132857886336855261790950751602961528128533 | 10847360193506916050397691299826564281539386988673067529538209285006038519514213485476906533495536923161862890496950260952413351916283246403910206654344875 | [
[
9.902000427246094,
0,
0
],
[
0,
9.902000427246094,
0
],
[
0,
0,
9.902000427246094
]
] | [
[
2.4905691146850586,
2.516892910003662,
9.889840126037598
],
[
0.024392999708652496,
2.4633328914642334,
2.4772610664367676
],
[
2.466339111328125,
0.02710700035095215,
2.515300989151001
],
[
4.949038982391357,
0.014702999964356422,
0.01016900036484003
... | [
true,
true,
true
] | Pb33 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 33 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T157_0_mp-20483_interstitials_FCC2_db100_ssschf_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7541/MD_6866523180437286195697541.json | null | {"materials-project-id": "mp-20483", "hash": "6866523180437286195697541122528904205882048076310189769267922105468108335206301667425705564681416167762367760677175893354945966844463054070917376323690265", "id": "MD_6866523180437286195697541"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4959284339259570564158466 | 4959284339259570564158466820091128561420110225466845812061452685093777428058969329683294578783062687984278037081046022676769937212094966919956716663381495 | 2025-04-16T18:52:13 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -17.93281 | [
[
-0.08796586841344833,
0.2145393341779709,
-0.18729102611541748
],
[
-0.6479575037956238,
-0.031311988830566406,
-2.344592571258545
],
[
-11.282234191894531,
-13.346190452575684,
-9.048762321472168
],
[
-18.3521728515625,
-20.16050148010254,
-3.2172310352... | [
[
169.24234008789062,
76.0675277709961,
28.32558250427246
],
[
76.0675277709961,
98.96263122558594,
21.79741096496582
],
[
28.32558250427246,
21.79741096496582,
27.863134384155273
]
] | true | null | null | null | null | null | 27.451751 | 12.578906 | null | CO_9492195196795308205020704 | 9492195196795308205020704930659302651200170312441676156853876105755093751022870028479173184517442262296157065862054842423459063466516418042394544681338660 | 8615615751240961605052708436802769892443951742764045120398170341567571319359719544149708716907577241498171902656446833477757555490706384840150550090024895 | [
[
7.284615993499756,
0,
0
],
[
3.642307996749878,
6.308661937713623,
-1.8925989866256714
],
[
3.642307996749878,
2.1028881072998047,
11.493847846984863
]
] | [
[
6.544817924499512,
3.622349977493286,
4.712861061096191
],
[
4.733145236968994,
2.557209014892578,
-0.7155969738960266
],
[
8.337096214294434,
6.76256799697876,
4.711828231811523
],
[
6.512465000152588,
5.6940178871154785,
-0.7128289937973022
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_4_mp-1057273_elastic_B222_dist03_9_ssschf_16"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4918/MD_4298541949066016602894918.json | null | {"materials-project-id": "mp-1057273", "hash": "4298541949066016602894918138863054242444702297682527921121145576855426253205047912927297935709019940806763529577212361750176899968002063804256191786893584", "id": "MD_4298541949066016602894918"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4959076988626771554352758 | 4959076988626771554352758352469362387610108283180111498216027088431679022385231579107510934264704655616007786383544193621650373567605844250117711832034207 | 2025-04-16T15:18:43 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -115.221085 | [
[
0.5985804796218872,
-0.19525274634361267,
0.3824113607406616
],
[
0.05688098073005676,
0.13024228811264038,
-0.19934101402759552
],
[
0.382267564535141,
0.04284800961613655,
0.28816360235214233
],
[
0.3191121220588684,
-0.023919889703392982,
0.1362478137... | [
[
3.2572920322418213,
0.13797500729560852,
0.34886598587036133
],
[
0.13797500729560852,
2.7812819480895996,
-0.886601984500885
],
[
0.34886598587036133,
-0.886601984500885,
3.2922170162200928
]
] | true | null | null | null | null | null | 0.736655 | 0.261593 | null | CO_1199762173323557167190930 | 11997621733235571671909305178566342256957629019588796800672532416102010299187536744644895972806681706316978789616024256210378650463239438949666506393857192 | 10330762201105005379438064630935261300861006460119488467842963106225541786854695233711080247167141734996072476862325044584815441511246888108016053096924004 | [
[
10.253249168395996,
0,
0
],
[
0,
10.253249168395996,
0
],
[
0,
0,
10.253249168395996
]
] | [
[
9.83971118927002,
0.22066199779510498,
10.005528450012207
],
[
2.5904009342193604,
2.7161290645599365,
0.048657000064849854
],
[
10.064607620239258,
2.8101820945739746,
2.099778890609741
],
[
3.430591106414795,
7.828708171844482,
2.577609062194824
],
... | [
true,
true,
true
] | Pb33 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 33 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter3_0_mp-20483_interstitials_FCC2_interTd_157_ssschf_8"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/9017/MD_4160231086597448913319017.json | null | {"materials-project-id": "mp-20483", "temperature": 157, "hash": "4160231086597448913319017209307298302697488380098242674284552574665608300205260724004809568608406194079168794686872148286679042233178135486747385671400424", "id": "MD_4160231086597448913319017"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4968734081320978560576968 | 4968734081320978560576968109862541840564004728746617331531822009196310311992640706867662873569602600738240007654660425808750147381792502201531729117379711 | 2025-04-16T18:45:06 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | 255.103729 | [
[
0.3729243278503418,
0.15261219441890717,
0.8828309178352356
],
[
-15.029915809631348,
-5.343315601348877,
-132.41796875
],
[
0.3745475709438324,
0.1488344818353653,
0.8802198171615601
],
[
-15.10857105255127,
-5.239911079406738,
-132.47756958007812
],
... | [
[
31.828739166259766,
6.553238868713379,
74.05054473876953
],
[
6.553239822387695,
21.708486557006836,
26.032068252563477
],
[
74.05054473876953,
26.03207015991211,
623.8798217773438
]
] | true | null | null | null | null | null | 133.445699 | 67.191843 | null | CO_1093908773503199023062466 | 10939087735031990230624667757585618216269349707525696620058780653035218887978780037227538605842335329126702238199483715226959645184197164864269676380689395 | 1914038276830323506212429634730060793825108469028959290837619834589930979459440131692367344585519545632466661934612443839126684282082620421342233537034089 | [
[
10.0027437210083,
0,
0
],
[
5.00137186050415,
8.662630081176758,
0
],
[
5.00137186050415,
2.8875439167022705,
5.717043876647949
]
] | [
[
4.967148780822754,
1.4321470260620117,
2.5601439476013184
],
[
7.436983108520508,
8.638932228088379,
0.65351802110672
],
[
7.4671101570129395,
5.763820171356201,
2.5609021186828613
],
[
4.935400009155273,
4.308588981628418,
0.6536030173301697
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_6_mp-1247117_elastic_B222_dist03_5_ssschf_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4092/MD_1218291452804402481394092.json | null | {"materials-project-id": "mp-1247117", "hash": "12182914528044024813940928716750893237839408544169547812587215626860074463621648924578423738022975358396567058300116262658817131901840220118625831493410154", "id": "MD_1218291452804402481394092"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4965932130449897773013601 | 4965932130449897773013601868749866548899193156459813330654336447992644225451194327278824949213019019783321269647047100487615067402361679132460824520181723 | 2025-04-16T16:33:14 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -13.207874 | [
[
-0.12768900394439697,
-0.25719597935676575,
8.63930606842041
],
[
0.0356719084084034,
-0.042694419622421265,
-12.50137996673584
],
[
0.2570125162601471,
-0.37669336795806885,
8.681865692138672
],
[
0.02844800055027008,
-0.04118195176124573,
-12.302315711... | [
[
263.4752502441406,
0.022902000695466995,
-0.5460919737815857
],
[
0.022902000695466995,
263.5423278808594,
-0.04859200119972229
],
[
-0.5460919737815857,
-0.04859299957752228,
468.0207214355469
]
] | true | null | null | null | null | null | 12.84918 | 10.526785 | null | CO_1336594135860670946279416 | 13365941358606709462794162543894075674812794699810378677261968922360085563476625420657270913771777780474975305094760181757397142176980278651369588964772031 | 10495330694109842374965391232999896939273076255373683063376589167632305453289906308865144725809204484182482572254659326012568108425248247890790326544999486 | [
[
10.101067543029785,
0,
0
],
[
0,
10.101067543029785,
0
],
[
0,
0,
7.0707478523254395
]
] | [
[
10.100977897644043,
0.00482900021597743,
0.11035700142383575
],
[
0.010631999932229519,
10.095199584960938,
4.896172046661377
],
[
10.093894958496094,
5.059496879577637,
0.12038300186395645
],
[
10.100757598876953,
5.056639194488525,
4.902675151824951
... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_0_mp-20483_elastic_B222_dist03_5_ssschf_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7541/MD_6866523180437286195697541.json | null | {"materials-project-id": "mp-20483", "hash": "6866523180437286195697541122528904205882048076310189769267922105468108335206301667425705564681416167762367760677175893354945966844463054070917376323690265", "id": "MD_6866523180437286195697541"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4948077217944587534210574 | 4948077217944587534210574964718064240438617107334382465290410813011812851789367419288289773656507864076512159842744932597151691544731909211963645265641456 | 2025-04-16T16:02:27 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -51.231426 | [
[
0.22031064331531525,
-0.12223107367753983,
-0.14092086255550385
],
[
-0.029154950752854347,
0.11368103325366974,
0.5251021981239319
],
[
0.2736240029335022,
-0.24875685572624207,
-0.24771453440189362
],
[
0.09736546128988266,
-0.03351768106222153,
0.2739... | [
[
-3.4941670894622803,
1.8111460208892822,
1.4174089431762695
],
[
1.8111460208892822,
-0.1155180037021637,
-1.0646530389785767
],
[
1.4174089431762695,
-1.064653992652893,
-5.129001140594482
]
] | true | null | null | null | null | null | 0.606683 | 0.379086 | null | CO_4956513879783716293242888 | 4956513879783716293242888496595978933721353481619112246621822928002413555421601583706722529351064130506724629122784884511975694578805192900339798706196287 | 1856083464764807946002452511376587359733621979281277244931205019773473636177236952026762905868414931210861080277768962128749120877706993590783605916275087 | [
[
10.0027437210083,
0,
0
],
[
5.00137186050415,
8.662630081176758,
0
],
[
7.451533794403076,
2.8875439167022705,
8.167205810546875
]
] | [
[
4.975741863250732,
1.459507942199707,
2.530087947845459
],
[
7.5124311447143555,
2.85693097114563,
6.656027793884277
],
[
7.434315204620361,
5.811226844787598,
2.5737810134887695
],
[
9.967362403869629,
7.2369608879089355,
6.6705241203308105
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T157_6_mp-1247117_elastic_B222_dist03_10_ssschf_11"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4092/MD_1218291452804402481394092.json | null | {"materials-project-id": "mp-1247117", "hash": "12182914528044024813940928716750893237839408544169547812587215626860074463621648924578423738022975358396567058300116262658817131901840220118625831493410154", "id": "MD_1218291452804402481394092"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4950738913452479810617917 | 4950738913452479810617917072488104592236516563657566638764867083393425533197282206445414838688081840386769698034223183011059151390496875988835815392699082 | 2025-04-16T17:09:36 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -53.245335 | [
[
-0.1505633145570755,
-0.12830540537834167,
0.05281227082014084
],
[
-0.31293079257011414,
-0.02046170085668564,
-0.002959720091894269
],
[
-0.061213500797748566,
-0.09962982684373856,
-0.18212668597698212
],
[
-0.2452770471572876,
-0.04181192070245743,
0... | [
[
-7.432833194732666,
-0.18715700507164001,
-0.032412998378276825
],
[
-0.18715600669384003,
-10.294089317321777,
-0.0036589999217540026
],
[
-0.032412998378276825,
-0.0036589999217540026,
-10.090326309204102
]
] | true | null | null | null | null | null | 0.313613 | 0.167962 | null | CO_9825173611095686035178275 | 9825173611095686035178275723116802997629176711793600176332670210719587011925103339719797682970400241825331976599207122612163329871312809125141032811162638 | 6779728121087131808409429771506834307126195240976171146001691972143207015682727413485123435841264962846992780155885127378532039164405966544677380076981437 | [
[
10.411486625671387,
0,
0
],
[
0,
8.008835792541504,
0
],
[
0,
0,
8.008835792541504
]
] | [
[
1.9986159801483154,
2.04646897315979,
1.9644889831542969
],
[
2.0609660148620605,
1.964210033416748,
6.004217147827148
],
[
1.9291210174560547,
6.087007999420166,
2.036834955215454
],
[
1.9849050045013428,
6.05127477645874,
6.033253192901611
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_3_mp-22692_elastic_B222_dist03_0_ssschf_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7370/MD_9333374068628620670627370.json | null | {"materials-project-id": "mp-22692", "hash": "9333374068628620670627370462947927221293441062374905814648084432977872035415094077775471005469168769322816698781386115705191203409732106762127534452025292", "id": "MD_9333374068628620670627370"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4950130971709280635854091 | 4950130971709280635854091806133874991546847633683664358065934794377174161973196989690868394140099311171133727611669477629679926769921151173233749562551679 | 2025-04-16T18:52:57 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -106.642799 | [
[
-0.0031041500624269247,
3.0194199085235596,
0.6646837592124939
],
[
0.001056469976902008,
3.362856149673462,
0.734162449836731
],
[
0.015302569605410099,
0.04097858816385269,
-0.05314448103308678
],
[
0.003521919948980212,
0.033349618315696716,
-0.006407... | [
[
-5.313573837280273,
-0.13122999668121338,
-0.03246400132775307
],
[
-0.13122999668121338,
61.43381881713867,
15.670143127441406
],
[
-0.03246299922466278,
15.670144081115723,
-0.7142289876937866
]
] | true | null | null | null | null | null | 3.510274 | 1.698469 | null | CO_8531583994519494123934153 | 8531583994519494123934153464069417165826641806385658906876075893188407265412427158743618356936932038053636540843851083728899441070907122994580753264225497 | 7396545462268980410472529311901444323542622958014783640593987937925765228734545781454927819601501291507937786501769726861038111177030909331116274787320171 | [
[
10.101067543029785,
0,
0
],
[
0,
10.101067543029785,
3.030319929122925
],
[
0,
0,
10.101067543029785
]
] | [
[
0.001976999919861555,
0.0486689992249012,
10.10039234161377
],
[
0.018012000247836113,
0.029529999941587448,
5.059298992156982
],
[
10.085421562194824,
5.071948051452637,
10.11086654663086
],
[
10.09976863861084,
5.0627827644348145,
5.058084011077881
]... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T157_0_mp-20483_elastic_B222_dist03_8_ssschf_18"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7541/MD_6866523180437286195697541.json | null | {"materials-project-id": "mp-20483", "hash": "6866523180437286195697541122528904205882048076310189769267922105468108335206301667425705564681416167762367760677175893354945966844463054070917376323690265", "id": "MD_6866523180437286195697541"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4951465626990109023996914 | 4951465626990109023996914695809779090282286330587630214012855877000099309133469144308907362807650339116073958224064053133929418891808521483748142223932340 | 2025-04-16T16:28:54 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -55.010399 | [
[
-0.020748930051922798,
0.5133047699928284,
-0.5307626724243164
],
[
0.048815641552209854,
0.2176613211631775,
0.023170599713921547
],
[
-0.19556568562984467,
-0.11769112199544907,
0.027128340676426888
],
[
-0.006436329800635576,
0.12832148373126984,
0.12... | [
[
-5.389212131500244,
-0.9021350145339966,
-0.7471330165863037
],
[
-0.9021350145339966,
-6.082540035247803,
-0.11546500027179718
],
[
-0.7471330165863037,
-0.11546500027179718,
0.9293829798698425
]
] | true | null | null | null | null | null | 0.738662 | 0.327307 | null | CO_1327582031568566405043172 | 13275820315685664050431724403410285433834300335398137493323471730627506700030090347252512244795344014234291672400274738420722442037067511277480742227774252 | 9948610473388895145358722787963619386882575832503063432025604193082645538064219051339306831845599881455618392755877114264934517171431372315141041991976819 | [
[
7.284615993499756,
0,
0
],
[
3.642307996749878,
6.308661937713623,
0
],
[
3.642307996749878,
2.1028881072998047,
15.762127876281738
]
] | [
[
6.648159027099609,
4.28707218170166,
4.8034138679504395
],
[
8.844291687011719,
3.210935115814209,
10.248488426208496
],
[
4.990732192993164,
1.1270339488983154,
4.541494846343994
],
[
10.5961332321167,
6.423771858215332,
10.23212718963623
],
[
3... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter1_4_mp-1057273_elastic_B222_dist03_4_157_ssschf_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3945/MD_1551354890820179446633945.json | null | {"materials-project-id": "mp-1057273", "temperature": 157, "hash": "1551354890820179446633945269161965949360978591463735554477079777375355282572990272213653165168526829441887160149167779826747414497133576186676865772641305", "id": "MD_1551354890820179446633945"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4967267315046315655258155 | 4967267315046315655258155212056755670273076692906449011712644349884453165442789555337469874034920870123891697413169500847152128563852687130107577648348313 | 2025-04-17T18:26:41 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -106.687012 | [
[
0.15505990386009216,
-0.09774202853441238,
-0.03665962815284729
],
[
0.14502258598804474,
-0.09418558329343796,
-0.06247678026556969
],
[
-0.1717582494020462,
0.3690427541732788,
-0.3772607743740082
],
[
-0.2010737806558609,
0.4141906499862671,
-0.411360... | [
[
-24.095537185668945,
-5.106051921844482,
-0.8582119941711426
],
[
-5.106051921844482,
-15.396135330200195,
-3.346342086791992
],
[
-0.8582119941711426,
-3.346342086791992,
-9.389288902282715
]
] | true | null | null | null | null | null | 0.658056 | 0.401589 | null | CO_3003131511563188529488363 | 300313151156318852948836339318386385654120414960484486592843781092312689031997053494879328032548223359443556671369904128361417542215888457453767270399735 | 12613682468077901575882557817058322718240473758103695131274095618116023728012379115232489537825363065928426211402544727987476564346260956676510482844221098 | [
[
9.26616096496582,
0,
0
],
[
-4.633080005645752,
-6.17287015914917,
0
],
[
0,
0,
-23.203739166259766
]
] | [
[
3.4762110710144043,
-0.06766500324010849,
-11.472567558288574
],
[
3.486630916595459,
-0.08130200207233429,
-23.068580627441406
],
[
1.6817959547042847,
-3.146800994873047,
-11.461352348327637
],
[
1.691141963005066,
-3.1527090072631836,
-23.064842224121... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T157_2_mp-1186444_elastic_B222_dist03_0_ssschf_13"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0568/MD_3001303209448573977890568.json | null | {"materials-project-id": "mp-1186444", "hash": "3001303209448573977890568864012358564332685967289152378865757614081321139331635749108357249258422239209908994494832818753777169890397878707599282006188364", "id": "MD_3001303209448573977890568"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4961147273576537568339823 | 4961147273576537568339823622306380109150946926624742429271469259910641005872843541339791902318915249757796724283580817996408155787144061494053741434969164 | 2025-04-16T18:29:07 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -54.747944 | [
[
-0.35085880756378174,
-0.13097524642944336,
0.11380846798419952
],
[
-0.02020801045000553,
-0.3099287450313568,
0.2964168190956116
],
[
0.15564343333244324,
-0.0005193999968469143,
-0.19985449314117432
],
[
0.11161939054727554,
-0.014020550064742565,
-0.... | [
[
13.435222625732422,
-0.298115998506546,
-1.5545649528503418
],
[
-0.298115998506546,
9.279831886291504,
-1.6405199766159058
],
[
-1.5545649528503418,
-1.6405199766159058,
10.010724067687988
]
] | true | null | null | null | null | null | 0.644709 | 0.401336 | null | CO_4071102420260924019766870 | 4071102420260924019766870930786106241049384127347948269223604914747096924215475275983960787656452729550643016599423966234406113592540744144405774730785000 | 3085413995765264192474181865758182414087279158103251830435977285246394730929114735637168400751235668852698628364684506019914555566524758184101550270799621 | [
[
10.0027437210083,
0,
0
],
[
5.00137186050415,
6.063840866088867,
0
],
[
5.00137186050415,
2.0212810039520264,
8.167205810546875
]
] | [
[
4.962975978851318,
0.9383230209350586,
3.4808480739593506
],
[
7.388898849487305,
5.060572147369385,
6.651140213012695
],
[
7.398347854614258,
4.209309101104736,
2.6577210426330566
],
[
14.870976448059082,
2.1822450160980225,
7.618524074554443
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter3_6_mp-1247117_elastic_B222_dist03_3_157_ssschf_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/6100/MD_1238636786334939295516100.json | null | {"materials-project-id": "mp-1247117", "temperature": 157, "hash": "12386367863349392955161006102168583884498630857116333568776759852785345418758296354314724733721956624484150988243946513969402913433227223197165872541868942", "id": "MD_1238636786334939295516100"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4970090180988746535386212 | 4970090180988746535386212774775312480134799468385298600527218289309320056725610220259718320062130998631992826631783019243003435358535738799128789099058462 | 2025-04-16T15:43:51 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -104.069077 | [
[
-1.4489270448684692,
-0.12408573925495148,
0.08653420954942703
],
[
-1.541853427886963,
0.3294958472251892,
-0.06082997843623161
],
[
-2.727471351623535,
0.11423879861831665,
1.1029174327850342
],
[
-1.5153926610946655,
-0.2786259651184082,
-0.3883606493... | [
[
52.57112121582031,
-9.793590545654297,
2.5230228900909424
],
[
-9.79359245300293,
43.90406036376953,
1.7853280305862427
],
[
2.523024082183838,
1.7853269577026367,
47.78403854370117
]
] | true | null | null | null | null | null | 3.197956 | 1.309229 | null | CO_1040732142418532116113846 | 1040732142418532116113846618378766993215475340113887352698653046501930421343312128355156616448164121002819903804444045415318178238513713362366861998565452 | 587178224497042139323418450470686125172136761393359141098484362961708443859737435198662756805027469147895151957764547145923561046296297540261355558278520 | [
[
10.545825004577637,
0,
0
],
[
-2.9025208950042725,
9.675067901611328,
0
],
[
0,
0,
10.101067543029785
]
] | [
[
4.020786762237549,
0.21960799396038055,
0.0010890000266954303
],
[
0.7462850213050842,
9.553192138671875,
4.962715148925781
],
[
2.3199050426483154,
4.931818008422852,
9.939552307128906
],
[
2.025424003601074,
4.812437057495117,
5.39113187789917
],
[... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter2_0_mp-20483_elastic_B222_dist03_7_630_ssschf_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7910/MD_9366125194156827136547910.json | null | {"materials-project-id": "mp-20483", "temperature": 630, "hash": "936612519415682713654791020803511302999482037991704040802076483130329460553407629134369906077935503913783414612083765329042119915110795257985393087959680", "id": "MD_9366125194156827136547910"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4980827876067873284694638 | 498082787606787328469463827967600184137196580035735848230828415845034579632936859729206087754870795208563278196288539795807201295586128010506307941794983 | 2025-04-16T18:26:42 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -54.557369 | [
[
-0.20530803501605988,
-0.0420016311109066,
-0.1672789305448532
],
[
0.11804548650979996,
-0.17775732278823853,
0.5844475030899048
],
[
-0.3642735779285431,
0.3680412173271179,
-1.9048372507095337
],
[
-0.007532139774411917,
-0.5643542408943176,
-0.351186... | [
[
7.892241954803467,
2.9996769428253174,
3.339150905609131
],
[
2.9996769428253174,
7.5158162117004395,
-0.31521499156951904
],
[
3.339150905609131,
-0.31521499156951904,
9.777210235595703
]
] | true | null | null | null | null | null | 1.973969 | 0.670108 | null | CO_1226452224735805961074603 | 12264522247358059610746033560749198547469873874549831095510693893562050391642429344384105619600757958654724480282013773824714017875300405597451072288822660 | 7751824571992506566730903885076946603283103239323341890212761795773796353582932319907371900562700197421230299096154561739570285575199074435454552260699533 | [
[
8.008835792541504,
0,
0
],
[
0,
8.361470222473145,
0
],
[
0,
2.3013219833374023,
7.671073913574219
]
] | [
[
2.7667179107666016,
2.7302839756011963,
1.1368600130081177
],
[
2.193840980529785,
2.3718109130859375,
5.737346172332764
],
[
0.7523530125617981,
5.873464107513428,
0.07270500063896179
],
[
1.2690980434417725,
8.526865005493164,
3.789726972579956
],
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter3_3_mp-22692_elastic_B222_dist03_8_630_ssschf_8"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/2219/MD_4216183907645476182352219.json | null | {"materials-project-id": "mp-22692", "temperature": 630, "hash": "4216183907645476182352219849899286807441963985786891533594648850070140188285811577224912999967221802827529946230348782942055944267178891101236619179474093", "id": "MD_4216183907645476182352219"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4947214733115029220682223 | 4947214733115029220682223876710315527040942115824229110297275054003433519176720734235375414326909436322348463439914122711138209519478119227799654973650734 | 2025-04-16T17:03:14 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -56.130096 | [
[
-0.006040830165147781,
0.08532675355672836,
0.16288447380065918
],
[
0.017000239342451096,
-0.19746841490268707,
-0.22616110742092133
],
[
0.09268107265233994,
0.061403051018714905,
0.027397379279136658
],
[
-0.0378219410777092,
-0.03668506070971489,
-0.... | [
[
-8.678169250488281,
-0.04921500012278557,
-0.3867790102958679
],
[
-0.04921500012278557,
-9.72135066986084,
1.6962250471115112
],
[
-0.3867790102958679,
1.6962250471115112,
-7.150834083557129
]
] | true | null | null | null | null | null | 0.300719 | 0.155273 | null | CO_1049141395927899521580027 | 10491413959278995215800270967575144550450322482789617823798201606625147534562723771695615937137575998512234529563869306604654377526614836812932789118113587 | 6339470705241062956165824199808505487781434974104402811630256575540215393613125839210910777335798207735915291130652826345879417644310479701913760502681574 | [
[
7.284615993499756,
0,
0
],
[
3.642307996749878,
6.586435794830322,
0
],
[
0,
-0.9069460034370422,
11.613369941711426
]
] | [
[
5.8959550857543945,
6.280684947967529,
3.003164052963257
],
[
5.680184841156006,
1.8143539428710938,
9.023423194885254
],
[
4.114896774291992,
3.1801071166992188,
3.253257989883423
],
[
7.8644328117370605,
5.214111804962158,
9.115171432495117
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter3_4_mp-1057273_elastic_B222_dist03_8_157_ssschf_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3945/MD_1551354890820179446633945.json | null | {"materials-project-id": "mp-1057273", "temperature": 157, "hash": "1551354890820179446633945269161965949360978591463735554477079777375355282572990272213653165168526829441887160149167779826747414497133576186676865772641305", "id": "MD_1551354890820179446633945"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4945460017489010778402708 | 4945460017489010778402708433570389113016664247813812617563148346116044815839668926967305719658543022244052227340057213670879020955032087675390934754749579 | 2025-04-16T20:28:37 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -53.220634 | [
[
0.04509007930755615,
-0.3531838357448578,
0.08049043267965317
],
[
-0.14634038507938385,
-0.22981445491313934,
-0.010080000385642052
],
[
-0.02843770943582058,
-0.057154569774866104,
-0.043092191219329834
],
[
0.0271504707634449,
-0.02269837073981762,
0.... | [
[
-11.780542373657227,
0.07344400137662888,
-0.037342000752687454
],
[
0.07344400137662888,
-7.802418231964111,
-0.1248830035328865
],
[
-0.037342000752687454,
-0.1248830035328865,
-11.65640926361084
]
] | true | null | null | null | null | null | 0.365035 | 0.190141 | null | CO_1224469469079783435566922 | 12244694690797834355669227390090879577800833902461138963777255729238224638131477155248747635502375864017384741238198042936632158064732500692532513707561847 | 11419978726948695875191225688772242442051600453174951820362436625609573905809369795347850790193383623841891863210202511774749080371483927461787443358117063 | [
[
8.008835792541504,
0,
0
],
[
0,
10.411486625671387,
0
],
[
0,
0,
8.008835792541504
]
] | [
[
2.0032899379730225,
2.050942897796631,
1.954643964767456
],
[
2.0818350315093994,
1.9466179609298706,
6.003528118133545
],
[
1.9133399724960327,
6.1073408126831055,
2.047339916229248
],
[
1.9866529703140259,
6.061668872833252,
6.040310859680176
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_3_mp-22692_elastic_B222_dist03_2_ssschf_9"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7370/MD_9333374068628620670627370.json | null | {"materials-project-id": "mp-22692", "hash": "9333374068628620670627370462947927221293441062374905814648084432977872035415094077775471005469168769322816698781386115705191203409732106762127534452025292", "id": "MD_9333374068628620670627370"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1007939927557917028985978 | 1007939927557917028985978180133621370186346941510018763685288647022243086406432313456582757654670528583729168869274329877387540751977753478064014932597141 | 2025-04-17T17:35:57 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -113.074181 | [
[
-0.07880505174398422,
0.06331954151391983,
-0.27791568636894226
],
[
-0.12581036984920502,
0.07395333796739578,
-0.27874356508255005
],
[
-0.06638859212398529,
0.04111108183860779,
-0.289118230342865
],
[
-0.12404345721006393,
0.06045439839363098,
-0.305... | [
[
1.0808089971542358,
-0.7431870102882385,
0.5908529758453369
],
[
-0.7431870102882385,
-2.0847420692443848,
-2.5430068969726562
],
[
0.5908539891242981,
-2.5430068969726562,
6.112844944000244
]
] | true | null | null | null | null | null | 0.335019 | 0.24104 | null | CO_5623417747802701199722958 | 5623417747802701199722958643165214355988344561438583273482289484397006754704922357202780609471932722003098118461132169627415088822165236848572701034994913 | 6349892842943770160913318887438432882494955695519368412277217170160123370818030856044963942495145776325944988868532666089878685891892857991974266421862626 | [
[
7.127816200256348,
0,
0
],
[
-3.563908100128174,
-6.17287015914917,
0
],
[
6.961122035980225,
0,
-23.203739166259766
]
] | [
[
3.475961923599243,
-0.06573700159788132,
-11.4739351272583
],
[
10.616362571716309,
-0.08223500102758408,
-23.068695068359375
],
[
1.6800849437713623,
-3.1450469493865967,
-11.459243774414062
],
[
8.819202423095703,
-3.1522319316864014,
-23.0630455017089... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_2_mp-1186444_elastic_B222_dist03_11_ssschf_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0568/MD_3001303209448573977890568.json | null | {"materials-project-id": "mp-1186444", "hash": "3001303209448573977890568864012358564332685967289152378865757614081321139331635749108357249258422239209908994494832818753777169890397878707599282006188364", "id": "MD_3001303209448573977890568"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1006587715327835844140617 | 10065877153278358441406174034451982503897614828287608639478556134395179894017937716092718084686202718088707668222852339691521704868359841859087889114242632 | 2025-04-16T21:43:16 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -29.862175 | [
[
-0.08078504353761673,
0.15455864369869232,
-0.19031043350696564
],
[
-0.636542022228241,
0.05645589902997017,
-2.546078681945801
],
[
-5.949976921081543,
-9.44397258758545,
-6.525300979614258
],
[
-7.622636795043945,
-12.721850395202637,
-2.6532618999481... | [
[
121.67776489257812,
40.3951416015625,
16.7041015625
],
[
40.3951416015625,
76.72456359863281,
13.965664863586426
],
[
16.7041015625,
13.965664863586426,
26.205495834350586
]
] | true | null | null | null | null | null | 15.111339 | 7.799475 | null | CO_5672313384901793518298391 | 5672313384901793518298391356216924889364395142356761203495643180080912676621356208422938631417746446924891584938386706058546433701802823384015558272385786 | 2826364299882208678378802971835923735004557699909480040687797928095281685691344704088553116738196695572055254835613323069207177501473362891622640666491047 | [
[
7.284615993499756,
0,
0
],
[
3.642307996749878,
6.308661937713623,
-1.8925989866256714
],
[
3.642307996749878,
2.1028881072998047,
11.493847846984863
]
] | [
[
6.544503211975098,
3.624208927154541,
4.711208820343018
],
[
4.732213020324707,
2.556272029876709,
-0.7248870134353638
],
[
8.29845142364502,
6.717858791351318,
4.680898189544678
],
[
6.4550018310546875,
5.626752853393555,
-0.7238500118255615
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_4_mp-1057273_elastic_B222_dist03_9_ssschf_19"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4918/MD_4298541949066016602894918.json | null | {"materials-project-id": "mp-1057273", "hash": "4298541949066016602894918138863054242444702297682527921121145576855426253205047912927297935709019940806763529577212361750176899968002063804256191786893584", "id": "MD_4298541949066016602894918"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1006532662901490058210960 | 10065326629014900582109603102751027014456189022257772753239071125172878729021822026509356826375705359165959667520974696691577357458066285973229957305721242 | 2025-04-16T17:54:49 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | 17.934139 | [
[
0.01729423925280571,
-16.4215145111084,
-2.107795000076294
],
[
-0.4766366481781006,
-15.819635391235352,
-2.074162006378174
],
[
0.9401156306266785,
16.064977645874023,
-0.7278048992156982
],
[
0.1817013919353485,
16.314559936523438,
-0.7950358986854553... | [
[
719.60546875,
-1.597262978553772,
0.310249000787735
],
[
-1.597262978553772,
388.98291015625,
-3.1230480670928955
],
[
0.310249000787735,
-3.123049020767212,
95.91648864746094
]
] | true | null | null | null | null | null | 17.026765 | 16.100191 | null | CO_5745008504491687243262323 | 5745008504491687243262323561010937127378548705023382908368906317847826989922831613031611152160284378505044138220329844122753263373952449042161234671201354 | 5064266759442664698110594692412976421594272607548100272294121636042615314362647001496902267853465942853131763530373209019258855532676971246675598939218052 | [
[
7.127816200256348,
0,
0
],
[
-3.563908100128174,
-4.321009159088135,
0
],
[
0,
0,
-23.203739166259766
]
] | [
[
3.475811004638672,
-0.12282100319862366,
-11.479557991027832
],
[
3.4850211143493652,
-0.13511300086975098,
-23.075387954711914
],
[
1.6846580505371094,
-3.092756986618042,
-11.46301555633545
],
[
1.6923240423202515,
-3.098242998123169,
-23.0666522979736... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_2_mp-1186444_elastic_B222_dist03_3_ssschf_15"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0568/MD_3001303209448573977890568.json | null | {"materials-project-id": "mp-1186444", "hash": "3001303209448573977890568864012358564332685967289152378865757614081321139331635749108357249258422239209908994494832818753777169890397878707599282006188364", "id": "MD_3001303209448573977890568"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1006977717832469178544330 | 10069777178324691785443302410492236703564899416622818750414202901658569005749261433552763945064207928517033210920269831638581204306652031040622857857425809 | 2025-04-16T15:42:40 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | 54.20694 | [
[
0.11612404882907867,
41.8511848449707,
-0.11047489196062088
],
[
0.11131048202514648,
42.05271530151367,
-0.04794614017009735
],
[
-0.05782819166779518,
-39.37709045410156,
0.07065510749816895
],
[
-0.1343919038772583,
-39.56644058227539,
0.0302532203495... | [
[
72.43730163574219,
0.5697240233421326,
-0.004550999961793423
],
[
0.5697240233421326,
642.6726684570312,
-0.9175639748573303
],
[
-0.004550999961793423,
-0.9175639748573303,
72.4343490600586
]
] | true | null | null | null | null | null | 42.447461 | 40.672009 | null | CO_4883375603178759446920126 | 4883375603178759446920126131600162055540817856724854832640290698582419731303469505540040016424215679973147724118727852432756541057472055566101813065322453 | 10218447314759246394665302796488144221462743204703916004179778246957544515421545577028948845203566558542426096743823469449827779471361052389689949033958565 | [
[
8.008835792541504,
0,
0
],
[
0,
5.606184959411621,
0
],
[
0,
0,
8.008835792541504
]
] | [
[
2.0025830268859863,
2.1537389755249023,
1.999433994293213
],
[
2.006633996963501,
2.149111032485962,
6.006339073181152
],
[
1.9975409507751465,
0.2655259966850281,
2.004754066467285
],
[
2.001004934310913,
0.26258501410484314,
6.008408069610596
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_3_mp-22692_elastic_B222_dist03_3_ssschf_15"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7370/MD_9333374068628620670627370.json | null | {"materials-project-id": "mp-22692", "hash": "9333374068628620670627370462947927221293441062374905814648084432977872035415094077775471005469168769322816698781386115705191203409732106762127534452025292", "id": "MD_9333374068628620670627370"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1006791196882027158419913 | 10067911968820271584199132228587426620610256544989521771897936473626095674869666678149593384317459285040448674228491030203985066288204533257393451830316432 | 2025-04-16T16:10:41 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -105.556473 | [
[
-0.039884939789772034,
3.544858694076538,
-0.7720850706100464
],
[
0.04072823002934456,
3.6333706378936768,
-0.8249036073684692
],
[
0.028014810755848885,
0.036887139081954956,
-0.04420401155948639
],
[
0.008991779759526253,
0.03603747859597206,
0.032654... | [
[
-5.964876174926758,
-0.2267879992723465,
0.025412000715732574
],
[
-0.2267879992723465,
68.55438995361328,
-17.996261596679688
],
[
0.025412000715732574,
-17.996261596679688,
-0.28182199597358704
]
] | true | null | null | null | null | null | 4.428289 | 1.955721 | null | CO_1203878190196905876147735 | 1203878190196905876147735191690706943921879315788547625652799288832877864167132043981429169412201845709466710239297738216918926885334778488942915939896563 | 11141745361310971885400048408209413514137214027303171642396655646127381506898338016546474658924618822733195279429641497950270833385651209599033255961152363 | [
[
10.101067543029785,
0,
0
],
[
0,
10.101067543029785,
-3.030319929122925
],
[
0,
0,
10.101067543029785
]
] | [
[
0.003407000098377466,
0.04058700054883957,
10.08149528503418
],
[
0.03156999871134758,
0.004052000120282173,
5.046681880950928
],
[
10.073628425598145,
5.0871357917785645,
0.017389999702572823
],
[
10.098786354064941,
5.071156978607178,
5.063752174377441... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_0_mp-20483_elastic_B222_dist03_9_ssschf_10"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7541/MD_6866523180437286195697541.json | null | {"materials-project-id": "mp-20483", "hash": "6866523180437286195697541122528904205882048076310189769267922105468108335206301667425705564681416167762367760677175893354945966844463054070917376323690265", "id": "MD_6866523180437286195697541"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1007116204655735733911758 | 10071162046557357339117581096312148025449707480618504112295266582820243156189325282186101266024498225197322039742883242118751420923775214459510269804706710 | 2025-04-16T21:14:40 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | 37.843315 | [
[
-0.06966330111026764,
0.08078216016292572,
-0.7339925169944763
],
[
-9.889756202697754,
10.174884796142578,
-28.144371032714844
],
[
-0.06155019998550415,
0.07514297217130661,
-0.7394734025001526
],
[
-10.046472549438477,
10.426453590393066,
-28.20928192... | [
[
359.0005798339844,
-23.536588668823242,
141.6260528564453
],
[
-23.536588668823242,
297.35614013671875,
-19.03342628479004
],
[
141.6260528564453,
-19.03342628479004,
631.3560791015625
]
] | true | null | null | null | null | null | 31.70814 | 12.677404 | null | CO_5283430375798554891290727 | 5283430375798554891290727546803264097256475039333570548420635709697919523726176760203350270851539584353713444247022596680830637781506662544182003754519302 | 5741015209388420926817266006408304348317680461464790540758708230419419547590555044304825480473092523034336645805862306542848601430912759217435018086702624 | [
[
7.127816200256348,
0,
0
],
[
-3.563908100128174,
-6.17287015914917,
0
],
[
0,
0,
-16.242618560791016
]
] | [
[
3.474587917327881,
-0.07095400243997574,
-11.473482131958008
],
[
-0.2039249986410141,
-6.147575855255127,
-7.206985950469971
],
[
1.6873689889907837,
-3.1547019481658936,
-11.467905044555664
],
[
1.569743037223816,
-3.0526280403137207,
-7.20381498336792... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_2_mp-1186444_elastic_B222_dist03_5_ssschf_10"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0568/MD_3001303209448573977890568.json | null | {"materials-project-id": "mp-1186444", "hash": "3001303209448573977890568864012358564332685967289152378865757614081321139331635749108357249258422239209908994494832818753777169890397878707599282006188364", "id": "MD_3001303209448573977890568"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1007282750323416036666521 | 1007282750323416036666521450175014821889781119596810190716840010879773685204379025857619784528394748120735527990050956370158008590472318064179206897402510 | 2025-04-16T18:34:55 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -106.671715 | [
[
0.1514807939529419,
-0.09612733870744705,
-0.047595348209142685
],
[
0.14748388528823853,
-0.09477940946817398,
-0.05795041099190712
],
[
-0.18677590787410736,
0.4019656181335449,
-0.38382428884506226
],
[
-0.19874432682991028,
0.42078495025634766,
-0.39... | [
[
-24.18968391418457,
-5.129385948181152,
-0.8632010221481323
],
[
-5.129386901855469,
-15.428784370422363,
-3.3165929317474365
],
[
-0.8632010221481323,
-3.316593885421753,
-9.448945999145508
]
] | true | null | null | null | null | null | 0.664194 | 0.403824 | null | CO_4416580861877719553642860 | 4416580861877719553642860045952494273830154239062395681208555280595480081700731295937043492131848695497041561512249372296520203110795517442515438834854391 | 5549522910419925633976672069008252544785770808341205744887505670172299494682563016322186422144003894967058232570202699770990283334540655557586181148216441 | [
[
9.26616096496582,
0,
0
],
[
-4.633080005645752,
-6.17287015914917,
0
],
[
0,
0,
-23.203739166259766
]
] | [
[
3.4751029014587402,
-0.07198800146579742,
-11.469078063964844
],
[
3.4792919158935547,
-0.07746899873018265,
-23.068588256835938
],
[
1.688330054283142,
-3.155766010284424,
-11.464383125305176
],
[
1.692093014717102,
-3.1581530570983887,
-23.06689453125
... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T157_2_mp-1186444_elastic_B222_dist03_0_ssschf_3"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0568/MD_3001303209448573977890568.json | null | {"materials-project-id": "mp-1186444", "hash": "3001303209448573977890568864012358564332685967289152378865757614081321139331635749108357249258422239209908994494832818753777169890397878707599282006188364", "id": "MD_3001303209448573977890568"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1008369262908667948241152 | 10083692629086679482411528705494873297115684129623643995828232604219978330084838912809139543750082258266531886899074136379172805391709039901525232919627492 | 2025-04-16T20:12:06 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -39.249489 | [
[
1.815801739692688,
-1.9154797792434692,
-0.2832172214984894
],
[
1.8158119916915894,
-1.9154969453811646,
-0.2831854522228241
],
[
24.497343063354492,
-12.978498458862305,
-0.2251698225736618
],
[
24.497329711914062,
-12.97849178314209,
-0.22513067722320... | [
[
368.5714111328125,
-213.02386474609375,
-2.221829891204834
],
[
-213.02386474609375,
134.55482482910156,
-5.857276916503906
],
[
-2.221829891204834,
-5.857276916503906,
35.232662200927734
]
] | true | null | null | null | null | null | 28.229082 | 15.377139 | null | CO_9782961638999333317287141 | 9782961638999333317287141270722412717298273803079616290396050025571289579440426944461844899717615867561784065095899096555479376966901423511593839191464228 | 6878919256642221724817697248500676036139041358398575958396316888370550508574438489123984031559209895908426359755173209607245099408113888946136165129410139 | [
[
7.127816200256348,
2.1383450031280518,
0
],
[
-3.563908100128174,
-7.242042064666748,
0
],
[
0,
0,
-23.203739166259766
]
] | [
[
3.4744999408721924,
-0.07498200237751007,
-11.466777801513672
],
[
3.4744999408721924,
-0.07498200237751007,
-23.068647384643555
],
[
1.692546010017395,
-3.161417007446289,
-11.466777801513672
],
[
1.692546010017395,
-3.161417007446289,
-23.0686473846435... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_2_mp-1186444_elastic_B222_dist03_6_ssschf_5",
"Pb_Pb_iter0_T157_2_mp-1186444_elastic_B222_dist03_6_ssschf_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0568/MD_3001303209448573977890568.json | null | {"materials-project-id": "mp-1186444", "hash": "3001303209448573977890568864012358564332685967289152378865757614081321139331635749108357249258422239209908994494832818753777169890397878707599282006188364", "id": "MD_3001303209448573977890568"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1008686959266779238682200 | 10086869592667792386822001092915226930037060938016839534371141864086418349859300750418618590241621536335143555510837223736501038757577072606361019460953762 | 2025-04-16T16:49:26 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -107.663742 | [
[
-0.09595199674367905,
-0.5833664536476135,
0.20715582370758057
],
[
-0.5633466839790344,
0.8914510607719421,
-0.12736296653747559
],
[
0.03378260135650635,
0.028849750757217407,
0.06771595776081085
],
[
0.13576605916023254,
-0.31268391013145447,
-0.10837... | [
[
2.636017084121704,
-1.2274370193481445,
0.8979229927062988
],
[
-1.2274370193481445,
2.856411933898926,
2.4594790935516357
],
[
0.8979229927062988,
2.4594790935516357,
4.302732944488525
]
] | true | null | null | null | null | null | 1.062199 | 0.43795 | null | CO_9573895327454693342634635 | 9573895327454693342634635954311368198820700659801069242253170143314028877835437077851546333385738781667103118294131282572944218906509019289687950918722153 | 10497215815256230891015311996093143540510316482642614946598969962584835175742006912388991815018246075159212197458810026475721020085823880144530174804287120 | [
[
10.101067543029785,
0,
0
],
[
0,
10.101067543029785,
0
],
[
0,
0,
10.101067543029785
]
] | [
[
0.24108900129795074,
0.2201469987630844,
4.77273416519165
],
[
9.860481262207031,
4.405529975891113,
0.005962000228464603
],
[
9.772510528564453,
4.843513011932373,
5.323535919189453
],
[
4.75375509262085,
0.1610109955072403,
10.036825180053711
],
[
... | [
true,
true,
true
] | Pb31 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 31 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter1_0_mp-20483_vacancies_Vac_0_630_ssschf_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7910/MD_9366125194156827136547910.json | null | {"materials-project-id": "mp-20483", "temperature": 630, "hash": "936612519415682713654791020803511302999482037991704040802076483130329460553407629134369906077935503913783414612083765329042119915110795257985393087959680", "id": "MD_9366125194156827136547910"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1008803115706341730034635 | 10088031157063417300346356459872975633553712941040646274004762797186349985796278719049125434290706725701717938359499955323556061592407065203067534439529568 | 2025-04-16T19:57:28 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -109.826859 | [
[
0.26918625831604004,
0.004347680136561394,
0.01059591956436634
],
[
0.27707067131996155,
0.024658819660544395,
-0.004300499800592661
],
[
0.30080312490463257,
-0.0016641899710521102,
-0.007428749930113554
],
[
0.3023163080215454,
0.002067429944872856,
0.... | [
[
-10.193037033081055,
-0.02962600067257881,
-0.01822200044989586
],
[
-0.02962600067257881,
-16.069185256958008,
0.011974000371992588
],
[
-0.01822200044989586,
0.011974000371992588,
-16.079015731811523
]
] | true | null | null | null | null | null | 0.526334 | 0.379161 | null | CO_1583173588025888644652589 | 1583173588025888644652589520475506815520156183073607196073061304528073372740329741257396263559025480779191309212543211639077261142898407369516069727728262 | 8484712759039756798356098693889402656509867904646853913567028334341215211025833317323628726380418737324467466751625868901775791369794979226284936236775000 | [
[
13.131387710571289,
0,
0
],
[
0,
10.101067543029785,
0
],
[
0,
0,
10.101067543029785
]
] | [
[
0.0039809998124837875,
0.012023000046610832,
10.09213638305664
],
[
0.020515000447630882,
10.091521263122559,
5.050882816314697
],
[
13.117191314697266,
5.071883201599121,
0.01027700025588274
],
[
0.0006469999789260328,
5.062475204467773,
5.0583148002624... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T157_0_mp-20483_elastic_B222_dist03_0_ssschf_8"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7541/MD_6866523180437286195697541.json | null | {"materials-project-id": "mp-20483", "hash": "6866523180437286195697541122528904205882048076310189769267922105468108335206301667425705564681416167762367760677175893354945966844463054070917376323690265", "id": "MD_6866523180437286195697541"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1009185389530116198793917 | 10091853895301161987939178261762370380854912579966274579163675230012731964428637314235326814700310960227340818872742957310805899282456951386581107640797483 | 2025-04-16T20:22:06 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -52.355736 | [
[
-0.037284839898347855,
-0.11658898741006851,
-0.18978092074394226
],
[
-0.08106587827205658,
-0.0124199902638793,
-0.09295117855072021
],
[
0.2851678431034088,
-0.010327739641070366,
0.11231321841478348
],
[
-0.09363500773906708,
0.2817420959472656,
-0.1... | [
[
-2.8189051151275635,
0.3495979905128479,
0.02059900015592575
],
[
0.3495979905128479,
-2.7163660526275635,
-0.24309900403022766
],
[
0.020597999915480614,
-0.24309800565242767,
-3.3098490238189697
]
] | true | null | null | null | null | null | 0.395373 | 0.234647 | null | CO_1177807186662944835974510 | 11778071866629448359745100530700963603212201862705789176145322168702397740015137901918552300528373783910950096167356360705622347800665425077506338560906903 | 791966189537165653404733751137616717391774755275898716081530642954704277805852007763019079536247561800123758811433344469629655089603684894685078840514121 | [
[
8.022132873535156,
0,
0
],
[
0,
8.022132873535156,
0
],
[
0,
0,
8.022132873535156
]
] | [
[
2.2054989337921143,
2.223444938659668,
6.199030876159668
],
[
2.0273289680480957,
5.943892955780029,
2.1268200874328613
],
[
1.8625329732894897,
6.023050785064697,
5.90757417678833
],
[
6.063597202301025,
1.8485699892044067,
2.1097590923309326
],
[
... | [
true,
true,
true
] | Pb15 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 15 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter3_3_mp-22692_vacancies_Vac_0_157_ssschf_8"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/8908/MD_5413397700066323948448908.json | null | {"materials-project-id": "mp-22692", "temperature": 157, "hash": "541339770006632394844890837948835325537567465684817191251079469064271688687607837373577383014621602361403303233674154250616858401306023016893713534805626", "id": "MD_5413397700066323948448908"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1009337941869606981335508 | 10093379418696069813355083742371996262014429520221635926369987006166608657653443700375078434692228859609476707350714080505921973058452886967607435206947156 | 2025-04-16T20:10:51 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -52.153145 | [
[
0.24613848328590393,
0.2517175078392029,
-0.24157379567623138
],
[
-0.5237337350845337,
0.538219153881073,
0.41154035925865173
],
[
-0.5445259213447571,
-0.14634890854358673,
-0.06287109851837158
],
[
-0.23462970554828644,
-0.3085136413574219,
-0.5155103... | [
[
1.0401510000228882,
-0.8796300292015076,
1.7821569442749023
],
[
-0.8796300292015076,
-7.317191123962402,
0.6352909803390503
],
[
1.7821569442749023,
0.6352900266647339,
-4.668928146362305
]
] | true | null | null | null | null | null | 1.179731 | 0.646061 | null | CO_8491739148234144553430919 | 8491739148234144553430919494988417150891527689896375312722621614117629427973050446560781639095600542509462966783995470130577108812331644943512900948561011 | 5312058361720911916594517738692924027518905510251684692952187486267823577970600548537617435195380069524390360153360897072158430730091232870990805488514280 | [
[
9.470001220703125,
0,
0
],
[
4.735000133514404,
6.308661937713623,
0
],
[
4.735000133514404,
2.1028881072998047,
12.124713897705078
]
] | [
[
4.645030975341797,
1.4560790061950684,
3.9612650871276855
],
[
9.748915672302246,
7.395528793334961,
9.852869987487793
],
[
6.935588836669922,
6.653004169464111,
5.881893157958984
],
[
7.337735176086426,
3.3081119060516357,
10.930465698242188
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter3_4_mp-1057273_elastic_B222_dist03_0_630_ssschf_1"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3614/MD_9044144090366845288093614.json | null | {"materials-project-id": "mp-1057273", "temperature": 630, "hash": "9044144090366845288093614798835503522922275988716344504231204180748838698179805821285100727225421314731892521827985964566330997863548367320323051103220922", "id": "MD_9044144090366845288093614"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1009439787033014511469368 | 10094397870330145114693689529723754596071951713072973089028145077106011299766402915521547991516452049014605350645218509912527358624062391257405564351967017 | 2025-04-16T15:43:22 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -51.207741 | [
[
0.25023919343948364,
0.02073734998703003,
-0.18559736013412476
],
[
0.18549859523773193,
0.13731038570404053,
0.39831215143203735
],
[
0.26806068420410156,
-0.01617562025785446,
-0.22347606718540192
],
[
0.20386378467082977,
0.09236405789852142,
0.328546... | [
[
-2.7733850479125977,
2.4894590377807617,
2.1778900623321533
],
[
2.4894590377807617,
-0.9016069769859314,
-0.3480840027332306
],
[
2.1778910160064697,
-0.3480840027332306,
-4.452732086181641
]
] | true | null | null | null | null | null | 0.498995 | 0.377919 | null | CO_5563713033616169762391461 | 5563713033616169762391461903832648734369374726927926002181521589188999329390445999151010090470926847051911846582819350237870437794742359522758881901660788 | 8367026785761363232375778933641526374261743784558957847829650827376162074618647928249268530626226532936744464919222759217029040665273961553030338393674006 | [
[
10.0027437210083,
0,
0
],
[
5.00137186050415,
8.662630081176758,
0
],
[
7.451533794403076,
2.8875439167022705,
8.167205810546875
]
] | [
[
4.967637062072754,
1.4391510486602783,
2.552881956100464
],
[
7.478687763214111,
2.869508981704712,
6.643916130065918
],
[
7.4568190574646,
5.776325225830078,
2.565000057220459
],
[
9.966813087463379,
7.214382171630859,
6.64854097366333
],
[
9.97... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T157_6_mp-1247117_elastic_B222_dist03_10_ssschf_3"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4092/MD_1218291452804402481394092.json | null | {"materials-project-id": "mp-1247117", "hash": "12182914528044024813940928716750893237839408544169547812587215626860074463621648924578423738022975358396567058300116262658817131901840220118625831493410154", "id": "MD_1218291452804402481394092"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4982461133314334493545328 | 4982461133314334493545328897683222048825810831415231747178653504324346122615429323516673344802301564744661145947320241128570764522331819244800160441651920 | 2025-04-16T15:14:05 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -115.220261 | [
[
-0.01452327985316515,
-0.07833132147789001,
-0.2594192922115326
],
[
-0.005669740028679371,
0.028073949739336967,
-0.0866917297244072
],
[
0.177225261926651,
0.14797143638134003,
-0.3229482173919678
],
[
-0.05215118080377579,
-0.09062176942825317,
0.0963... | [
[
3.396466016769409,
-1.8089159727096558,
0.5830079913139343
],
[
-1.8089159727096558,
3.270688056945801,
-0.21743400394916534
],
[
0.5830079913139343,
-0.21743400394916534,
3.3533639907836914
]
] | true | null | null | null | null | null | 0.750309 | 0.260223 | null | CO_6252056624795625829065101 | 6252056624795625829065101201186270072566069501787553059760338665246196954085649326911603061605809723251597871483408764416531399255531802133895183605519936 | 1357898448566779430678320233239785876635476507152952107486405071097325163698523732033586026534390084267761029161448477434403260364771624083397862602855999 | [
[
10.24504566192627,
0,
0
],
[
0,
10.24504566192627,
0
],
[
0,
0,
10.24504566192627
]
] | [
[
2.6750290393829346,
2.8527541160583496,
0.33218398690223694
],
[
0.19226500391960144,
2.4951438903808594,
2.667720079421997
],
[
2.8185060024261475,
10.096908569335938,
2.7858529090881348
],
[
4.747547149658203,
0.33649998903274536,
0.038152001798152924
... | [
true,
true,
true
] | Pb33 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 33 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter3_0_mp-20483_interstitials_FCC2_db111_157_ssschf_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/9017/MD_4160231086597448913319017.json | null | {"materials-project-id": "mp-20483", "temperature": 157, "hash": "4160231086597448913319017209307298302697488380098242674284552574665608300205260724004809568608406194079168794686872148286679042233178135486747385671400424", "id": "MD_4160231086597448913319017"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4986206226144179490761073 | 4986206226144179490761073105732196827588970366073339122506329185960117844489667494008691619908025381196113619359667007064123888409251426470388032245242617 | 2025-04-16T16:10:41 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -53.360569 | [
[
-0.10193739831447601,
-0.07438664138317108,
-0.07943660020828247
],
[
0.18965300917625427,
0.14710667729377747,
0.0562676303088665
],
[
0.07596489787101746,
-0.010523979552090168,
-0.1195228174328804
],
[
-0.25502464175224304,
-0.2104862630367279,
0.1886... | [
[
-1.8880770206451416,
0.011222000233829021,
-0.552075982093811
],
[
0.011222000233829021,
-0.887257993221283,
1.4705569744110107
],
[
-0.552075982093811,
1.4705569744110107,
-0.6846110224723816
]
] | true | null | null | null | null | null | 0.544372 | 0.276768 | null | CO_4602292171932007099756505 | 4602292171932007099756505199626544908119207268609708819804636430393978038744187709091511975376931800765685965006818208890814488007339085306070001567069792 | 3479859532303182216331238003276339194107451348661889666401995235352110684743490448697117695827214475014844734949247785311924919155319497582827047786484125 | [
[
10.443170547485352,
0,
0
],
[
2.7323970794677734,
8.297294616699219,
0
],
[
4.3918561935424805,
2.765765905380249,
8.167205810546875
]
] | [
[
4.548373222351074,
1.5380419492721558,
3.411195993423462
],
[
6.426959991455078,
4.472967147827148,
5.574010848999023
],
[
5.455719947814941,
7.050675868988037,
3.683919906616211
],
[
8.049356460571289,
9.93178939819336,
6.781253814697266
],
[
9.... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter3_6_mp-1247117_elastic_B222_dist03_7_157_ssschf_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/6100/MD_1238636786334939295516100.json | null | {"materials-project-id": "mp-1247117", "temperature": 157, "hash": "12386367863349392955161006102168583884498630857116333568776759852785345418758296354314724733721956624484150988243946513969402913433227223197165872541868942", "id": "MD_1238636786334939295516100"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4991542138713769224904624 | 4991542138713769224904624668309494747693384965826493131378154886365121665952264263053279909734087889957545418466012168326150557227051218216785531888765287 | 2025-04-16T18:36:02 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -109.800972 | [
[
2.6810128688812256,
2.6805601119995117,
-1.3772778511047363
],
[
-1.4499698877334595,
2.761969804763794,
2.7709739208221436
],
[
2.775730848312378,
-1.448223352432251,
2.764254331588745
],
[
-0.00933786015957594,
-0.016885189339518547,
-0.001694109989330... | [
[
41.72868728637695,
3.1373488903045654,
3.459135055541992
],
[
3.1373488903045654,
41.60225296020508,
2.873884916305542
],
[
3.459135055541992,
2.873884916305542,
42.13187789916992
]
] | true | null | null | null | null | null | 4.396913 | 1.046971 | null | CO_2630879314307164450026956 | 263087931430716445002695677876270317795724537855513390169021873839410689119993257055824229858235509454579175436981959200089777751140593609822905739087789 | 7495162908750452709692034777159732218160501268309176067401872788014254501267845236966973702604070387195787658917982496314588070207868123004689758740454722 | [
[
9.902000427246094,
0,
0
],
[
0,
9.902000427246094,
0
],
[
0,
0,
9.902000427246094
]
] | [
[
2.5219619274139404,
2.529848098754883,
9.869707107543945
],
[
9.89256763458252,
2.512320041656494,
2.521420955657959
],
[
2.507338047027588,
9.894368171691895,
2.529829978942871
],
[
4.949693202972412,
0.009352999739348888,
0.006448000203818083
],
[
... | [
true,
true,
true
] | Pb33 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 33 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T157_0_mp-20483_interstitials_FCC2_db111_ssschf_16"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7541/MD_6866523180437286195697541.json | null | {"materials-project-id": "mp-20483", "hash": "6866523180437286195697541122528904205882048076310189769267922105468108335206301667425705564681416167762367760677175893354945966844463054070917376323690265", "id": "MD_6866523180437286195697541"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4976532375909590111691213 | 4976532375909590111691213819155682091338382359174047534863537708721824584341514232203497890435148038477164948534909002737318871621043161444543401524751214 | 2025-04-16T17:48:31 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -112.822754 | [
[
-0.4546124041080475,
0.0018192400457337499,
0.37742096185684204
],
[
0.05311071127653122,
-0.21621818840503693,
-0.21421581506729126
],
[
-0.4702416658401489,
0.35471540689468384,
-0.2598857879638672
],
[
0.6694608926773071,
-0.1387832909822464,
0.221870... | [
[
12.367420196533203,
2.1424670219421387,
-1.0631539821624756
],
[
2.1424670219421387,
16.831872940063477,
0.17667099833488464
],
[
-1.0631539821624756,
0.17667099833488464,
12.930026054382324
]
] | true | null | null | null | null | null | 1.197266 | 0.663729 | null | CO_8640573198637224436271471 | 8640573198637224436271471637727373132750728845265901963705434091449103196920367542249194260037399205911163478101115994404354507727636774684577355485082738 | 7120451923552098968983963471653118977773027717361698503592885541098246294592171019938702229240304883505537422677894344337102073559702526435216564793168232 | [
[
10.245038986206055,
0,
0
],
[
0,
10.245038986206055,
0
],
[
0,
0,
10.245038986206055
]
] | [
[
0.2297469973564148,
9.908149719238281,
8.656856536865234
],
[
1.636499047279358,
2.1300549507141113,
0.1125980019569397
],
[
0.05319799855351448,
3.866698980331421,
2.582257032394409
],
[
2.8176651000976562,
2.510399103164673,
3.1109800338745117
],
[... | [
true,
true,
true
] | Pb33 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 33 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter3_0_mp-20483_interstitials_FCC2_interOh_630_ssschf_1"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7910/MD_9366125194156827136547910.json | null | {"materials-project-id": "mp-20483", "temperature": 630, "hash": "936612519415682713654791020803511302999482037991704040802076483130329460553407629134369906077935503913783414612083765329042119915110795257985393087959680", "id": "MD_9366125194156827136547910"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4984571021302621483133667 | 4984571021302621483133667729072087953396866799194848103668639578338370101746428610651827797480536157849158367063251901188666568583706713271997510326188444 | 2025-04-16T16:56:41 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -45.25658 | [
[
0.009072739630937576,
-0.30224883556365967,
0.29736775159835815
],
[
0.006542710121721029,
-0.5100981593132019,
0.2663297951221466
],
[
0.33010345697402954,
0.1706397980451584,
-0.23729084432125092
],
[
0.2823886275291443,
0.31415149569511414,
0.05358069... | [
[
-8.686821937561035,
1.44002103805542,
0.7265779972076416
],
[
1.44002103805542,
-10.976043701171875,
1.9447330236434937
],
[
0.7265779972076416,
1.9447330236434937,
-14.043006896972656
]
] | true | null | null | null | null | null | 0.575478 | 0.47043 | null | CO_1797964992302228183735268 | 1797964992302228183735268863106926170463894410168864367335014721942840895734166430030630039737994327698947601615741572923312404037572406785556576952635066 | 2640242848311865154457817964395091822110949351543073420595440881893902443053737663605039166848058933216717799582829968654238496567668190576346923105231806 | [
[
10.0027437210083,
0,
0
],
[
5.00137186050415,
11.261419296264648,
0
],
[
5.00137186050415,
3.7538070678710938,
8.167205810546875
]
] | [
[
4.966936111450195,
1.437412977218628,
2.554784059524536
],
[
12.4774169921875,
14.131457328796387,
6.643119812011719
],
[
7.458477020263672,
5.773775100708008,
2.5643200874328613
],
[
9.96673583984375,
7.21281099319458,
6.646803855895996
],
[
9.9... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_6_mp-1247117_elastic_B222_dist03_2_ssschf_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4092/MD_1218291452804402481394092.json | null | {"materials-project-id": "mp-1247117", "hash": "12182914528044024813940928716750893237839408544169547812587215626860074463621648924578423738022975358396567058300116262658817131901840220118625831493410154", "id": "MD_1218291452804402481394092"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4984929744106059057020475 | 4984929744106059057020475692419239086602120138107790558287534391442777870946484557579277243971253905844128815565103635359206880509226933875575949204787739 | 2025-04-16T21:37:17 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -51.056698 | [
[
0.10205571353435516,
0.12629014253616333,
0.09677719324827194
],
[
0.20368467271327972,
0.23905707895755768,
0.02975877933204174
],
[
0.5367939472198486,
-0.2734071910381317,
-0.7535770535469055
],
[
0.1517547070980072,
-0.7375669479370117,
-0.9917405843... | [
[
-18.02566146850586,
-1.7496310472488403,
-0.9982309937477112
],
[
-1.7496310472488403,
-12.499820709228516,
3.449799060821533
],
[
-0.9982309937477112,
3.449799060821533,
-4.308644771575928
]
] | true | null | null | null | null | null | 1.356622 | 0.707134 | null | CO_4712603132643726159992144 | 4712603132643726159992144650843551805288767300811009660523036492935748342430615663629938085355508716150311670061249111894144969944943449943939094077427214 | 2017415649076237255726076663991448590293453580801257974179333350811395659570268569516410228165700331256240362644458757517897895708726640193821850021781766 | [
[
9.470001220703125,
0,
0
],
[
4.735000133514404,
6.308661937713623,
0
],
[
4.735000133514404,
2.1028881072998047,
12.124713897705078
]
] | [
[
6.547050952911377,
3.6787049770355225,
4.669891834259033
],
[
8.455275535583496,
4.624023914337158,
10.776283264160156
],
[
8.293844223022461,
6.863979816436768,
4.745955944061279
],
[
10.174896240234375,
7.852500915527344,
10.778230667114258
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_4_mp-1057273_elastic_B222_dist03_0_ssschf_1"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4918/MD_4298541949066016602894918.json | null | {"materials-project-id": "mp-1057273", "hash": "4298541949066016602894918138863054242444702297682527921121145576855426253205047912927297935709019940806763529577212361750176899968002063804256191786893584", "id": "MD_4298541949066016602894918"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4977947831175781073120151 | 4977947831175781073120151332561659030146447137822390296243144976700706613897137408840654814025138266977876878074048612154812747109953003106408285049307500 | 2025-04-16T17:54:28 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -109.698372 | [
[
0.026613060384988785,
0.11043176800012589,
0.07784242928028107
],
[
0.030682699754834175,
0.3367546796798706,
-0.02911430038511753
],
[
0.1024799719452858,
0.3158959746360779,
-0.14930717647075653
],
[
0.0311366505920887,
0.3425068259239197,
0.0632144287... | [
[
-15.687629699707031,
0.06252100318670273,
0.020812999457120895
],
[
0.06252100318670273,
-10.243429183959961,
-0.4937480092048645
],
[
0.020812999457120895,
-0.4937469959259033,
-15.90875244140625
]
] | true | null | null | null | null | null | 0.66684 | 0.368809 | null | CO_1093155335031590057937101 | 10931553350315900579371013398614439284693896044821013479500251279740978121603583741947522358216539178610948190163766011503346764009683053011051979938981564 | 7858207706104259073545374344054379140294300884153801241745335536514094327505367583834131490970546435486035789404723686655524672231293014976748092465432465 | [
[
10.101067543029785,
0,
0
],
[
0,
13.131387710571289,
0
],
[
0,
0,
10.101067543029785
]
] | [
[
0.00808900035917759,
0.051757000386714935,
10.067124366760254
],
[
0.07150000333786011,
13.101678848266602,
5.051686763763428
],
[
10.039548873901367,
5.1427388191223145,
0.038398001343011856
],
[
10.096097946166992,
5.106750011444092,
5.080836772918701
... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_0_mp-20483_elastic_B222_dist03_2_ssschf_12"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7541/MD_6866523180437286195697541.json | null | {"materials-project-id": "mp-20483", "hash": "6866523180437286195697541122528904205882048076310189769267922105468108335206301667425705564681416167762367760677175893354945966844463054070917376323690265", "id": "MD_6866523180437286195697541"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4988951248706699726084765 | 498895124870669972608476551128735753264206701301160642660472690845643499942662298937109774683518220105938731360441717567652203940534688478566009786252668 | 2025-04-16T21:21:56 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -12.907945 | [
[
-0.003961440175771713,
-0.020340820774435997,
1.2883342504501343
],
[
-8.743329048156738,
0.2767622768878937,
14.799741744995117
],
[
-0.004873699974268675,
-0.02873562090098858,
1.2410266399383545
],
[
-8.829634666442871,
0.1677701473236084,
14.68231582... | [
[
138.09661865234375,
68.58203125,
-31.322391510009766
],
[
68.58203125,
185.80784606933594,
-0.23950700461864471
],
[
-31.322391510009766,
-0.23950600624084473,
99.85787200927734
]
] | true | null | null | null | null | null | 17.982507 | 9.268622 | null | CO_8598344615357418128895527 | 8598344615357418128895527378439449711055643168023202082871831084050053929236948901904837241712251330269433335310359694924290598850002785334068491080654747 | 8512269843953054792090219312387795015413476540358029742962231573885203233661951798122186999136129670438742780689257719154579490849394152654354213386983527 | [
[
7.284615993499756,
0,
0
],
[
3.642307996749878,
6.308661937713623,
0
],
[
3.642307996749878,
2.1028881072998047,
8.487299919128418
]
] | [
[
6.544920921325684,
3.6201438903808594,
4.715376853942871
],
[
4.7264299392700195,
2.5589439868927,
2.3019979000091553
],
[
8.357789039611816,
6.778717041015625,
4.72411584854126
],
[
6.5385260581970215,
5.723046779632568,
2.3053529262542725
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_4_mp-1057273_elastic_B222_dist03_5_ssschf_17"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4918/MD_4298541949066016602894918.json | null | {"materials-project-id": "mp-1057273", "hash": "4298541949066016602894918138863054242444702297682527921121145576855426253205047912927297935709019940806763529577212361750176899968002063804256191786893584", "id": "MD_4298541949066016602894918"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4997188691391940108228879 | 4997188691391940108228879751133953759537872286457517072787333490277732108908606273299223613483369394391864776361439603714881888869727787607098855890773821 | 2025-04-17T18:26:41 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -101.650887 | [
[
-1.2876415252685547,
-1.5409456491470337,
-0.5511519312858582
],
[
-1.2636851072311401,
-1.386513352394104,
-0.5553647875785828
],
[
0.31168028712272644,
2.650240421295166,
-0.18350014090538025
],
[
-0.10115499794483185,
2.8267712593078613,
-0.3265249431... | [
[
53.71404266357422,
24.851102828979492,
-0.2850930094718933
],
[
24.851102828979492,
73.05667877197266,
1.189892053604126
],
[
-0.2850930094718933,
1.18989098072052,
20.70808982849121
]
] | true | null | null | null | null | null | 3.502571 | 2.41985 | null | CO_3936846223807922103058733 | 3936846223807922103058733678980158934446441310197876982854231194727642868081676699072618590175845137864066145682712551934667473574769099930090969637872159 | 2315884266628999942530251833823298410682352169762672715169697078690116427259488213122698433288416477617132771101413191887274033254084365554198292465035072 | [
[
7.127816200256348,
-2.1383450031280518,
0
],
[
-3.563908100128174,
-5.103697776794434,
0
],
[
0,
0,
-23.203739166259766
]
] | [
[
-0.12454299628734589,
-5.192208766937256,
-11.50774097442627
],
[
-0.08021599799394608,
-5.24784517288208,
-23.084747314453125
],
[
1.6515330076217651,
-3.0195610523223877,
-11.44560718536377
],
[
1.6847879886627197,
-3.0416629314422607,
-23.055757522583... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_2_mp-1186444_elastic_B222_dist03_7_ssschf_11"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0568/MD_3001303209448573977890568.json | null | {"materials-project-id": "mp-1186444", "hash": "3001303209448573977890568864012358564332685967289152378865757614081321139331635749108357249258422239209908994494832818753777169890397878707599282006188364", "id": "MD_3001303209448573977890568"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4434099287534453793232144 | 4434099287534453793232144691760131159226281491633762723815752662152214758679435176943879533204406023923198734632017326515075518362547793012471201610648039 | 2025-04-16T18:43:09 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -54.570522 | [
[
0.08315423130989075,
-0.08264300227165222,
0.42710044980049133
],
[
-0.041002631187438965,
0.07584118843078613,
0.3293018043041229
],
[
0.48858824372291565,
-0.5904942750930786,
-0.07492867857217789
],
[
-0.10218530148267746,
-0.22796930372714996,
-0.225... | [
[
-1.3888989686965942,
-0.36298298835754395,
2.4273769855499268
],
[
-0.36298298835754395,
1.6066449880599976,
0.6468170285224915
],
[
2.4273769855499268,
0.6468170285224915,
1.1463580131530762
]
] | true | null | null | null | null | null | 1.957341 | 0.664263 | null | CO_1097383245278691773869619 | 10973832452786917738696192055610027852053216103012224614081029413317625336780173802895926986452635078802882727440784257157280965278343876224270554079029325 | 5528341288950626936253343279356565795178189988057365837333438420421511423641203203977760524842911639822149753771698006339920696367895576945969632676838176 | [
[
7.284615993499756,
0,
0
],
[
3.642307996749878,
6.308661937713623,
0
],
[
7.279722213745117,
2.1028881072998047,
12.124713897705078
]
] | [
[
6.518310070037842,
3.796855926513672,
4.523425102233887
],
[
8.631279945373535,
4.502437114715576,
10.729939460754395
],
[
4.416470050811768,
0.8314449787139893,
4.7620768547058105
],
[
10.053400039672852,
8.03501033782959,
10.789101600646973
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_4_mp-1057273_elastic_B222_dist03_10_ssschf_8"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4918/MD_4298541949066016602894918.json | null | {"materials-project-id": "mp-1057273", "hash": "4298541949066016602894918138863054242444702297682527921121145576855426253205047912927297935709019940806763529577212361750176899968002063804256191786893584", "id": "MD_4298541949066016602894918"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4438380787262699022809554 | 4438380787262699022809554740783777767817473496257850484825927488080829500664286422678098532642140976868149588457387522717005603061814766404347942647330447 | 2025-04-16T18:13:42 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -52.807957 | [
[
-0.1507740318775177,
-0.13032379746437073,
0.17843389511108398
],
[
-0.17399786412715912,
-0.3901653587818146,
-0.2288782149553299
],
[
0.41090306639671326,
-0.35447531938552856,
0.16234521567821503
],
[
-0.4397145211696625,
0.16438667476177216,
0.243689... | [
[
-4.9449310302734375,
1.8910260200500488,
-0.7577530145645142
],
[
1.8910260200500488,
-1.296049952507019,
0.6490740180015564
],
[
-0.7577540278434753,
0.6490740180015564,
-4.038011074066162
]
] | true | null | null | null | null | null | 0.928989 | 0.523513 | null | CO_7683208774054500647112534 | 7683208774054500647112534467279466238663208576033612989990203118406575429138948884875001251013136727355632382368694604239392579913882956854781887035114170 | 10289325868902751449992661518838536452964377651030346646539977194262448212647897843667292213575497657484897837511739668819632871416641545479931016261563952 | [
[
7.284615993499756,
0,
0
],
[
3.642307996749878,
8.201260566711426,
0
],
[
3.642307996749878,
2.7337539196014404,
12.124713897705078
]
] | [
[
6.781753063201904,
3.881588935852051,
4.826198101043701
],
[
8.208056449890137,
4.265535831451416,
11.273629188537598
],
[
8.200457572937012,
5.817000865936279,
2.7901039123535156
],
[
10.293961524963379,
6.543736934661865,
10.488389015197754
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter3_4_mp-1057273_elastic_B222_dist03_2_630_ssschf_8"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3614/MD_9044144090366845288093614.json | null | {"materials-project-id": "mp-1057273", "temperature": 630, "hash": "9044144090366845288093614798835503522922275988716344504231204180748838698179805821285100727225421314731892521827985964566330997863548367320323051103220922", "id": "MD_9044144090366845288093614"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4438234502251617842089589 | 4438234502251617842089589741331283157910026077208797665983589426512791397710297624929487401098999013490476567234082465331932139976288017745174367306319407 | 2025-04-16T20:19:02 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -55.539249 | [
[
0.39264538884162903,
-0.19140425324440002,
0.0001286000042455271
],
[
-0.11525771021842957,
-0.3413187563419342,
0.247385635972023
],
[
-0.09452115744352341,
-0.2689307928085327,
-0.27848589420318604
],
[
0.19965839385986328,
0.12069510668516159,
-0.0268... | [
[
-4.347056865692139,
-1.701585054397583,
1.0254030227661133
],
[
-1.701585054397583,
-6.852944850921631,
0.16516299545764923
],
[
1.0254030227661133,
0.16516299545764923,
-2.9521169662475586
]
] | true | null | null | null | null | null | 0.879253 | 0.360614 | null | CO_7502869891346516353094206 | 7502869891346516353094206857879111388782841668138495526566720134277896769594819622218925799528057557217762314125669788269558128241964473598863772794870469 | 5324880673373293094176008450023587891064751439972281407209783986262070519771088669836474967804047902012700936373342283344017622037312327499061218266318164 | [
[
7.284615993499756,
0,
0
],
[
3.642307996749878,
6.586435794830322,
0
],
[
0,
-0.9069460034370422,
11.613369941711426
]
] | [
[
5.257394790649414,
3.2211270332336426,
3.0306708812713623
],
[
7.4297261238098145,
3.7642219066619873,
8.712013244628906
],
[
3.843374013900757,
-0.215828999876976,
3.2678511142730713
],
[
4.977132797241211,
0.3614569902420044,
9.082595825195312
],
[... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter1_4_mp-1057273_elastic_B222_dist03_8_630_ssschf_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3614/MD_9044144090366845288093614.json | null | {"materials-project-id": "mp-1057273", "temperature": 630, "hash": "9044144090366845288093614798835503522922275988716344504231204180748838698179805821285100727225421314731892521827985964566330997863548367320323051103220922", "id": "MD_9044144090366845288093614"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4440058878621006681047817 | 4440058878621006681047817773962604551316492825768616453487057203000606803201520809178966665924645532485506265739802378745623397480645267313108781245676242 | 2025-04-16T20:58:52 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -8.3174 | [
[
0.46523138880729675,
0.3963254988193512,
-6.977950096130371
],
[
-0.637657880783081,
-2.2502691745758057,
1.3710567951202393
],
[
0.44524794816970825,
2.1311514377593994,
2.4921159744262695
],
[
-0.2727709710597992,
-0.27726173400878906,
3.11477780342102... | [
[
18.137475967407227,
0.31218400597572327,
-0.9985120296478271
],
[
0.31218400597572327,
22.36506462097168,
2.397128105163574
],
[
-0.9985120296478271,
2.397128105163574,
28.88426971435547
]
] | true | null | null | null | null | null | 7.004663 | 4.040981 | null | CO_6807415422714877761052832 | 6807415422714877761052832990788046174515893894445097304433675119096760138119224837905324776651151651257766964113935706458957911625474528305538059170527917 | 2003614405656768176607954411071773314325289071417697669057936765654487316208994049796904213540393675931235463473193283194186329256801828834232677510980442 | [
[
3.563908100128174,
0,
0
],
[
1.781954050064087,
3.086435079574585,
0
],
[
0,
0,
11.601869583129883
]
] | [
[
3.332063913345337,
0.24827200174331665,
1.688454031944275
],
[
1.629673957824707,
1.3068610429763794,
3.3438661098480225
],
[
1.9082340002059937,
2.8848628997802734,
5.3007659912109375
],
[
3.7499489784240723,
1.9833300113677979,
7.373618125915527
]
] | [
true,
true,
true
] | Pb4 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82
] | 4 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter3_2_mp-1186444_630_ssschf_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4645/MD_5775286208853076280634645.json | null | {"materials-project-id": "mp-1186444", "temperature": 630, "hash": "5775286208853076280634645949235253475554297877622394299630180431850641963487621579418372272031805612900388684284271023281711805901149751991745314895764725", "id": "MD_5775286208853076280634645"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4437296334254981375167769 | 443729633425498137516776982484678934208473992055368898635286258601069604636691722666647792053713143213270078363597875565286739470213319647781312012343364 | 2025-04-16T20:57:06 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -55.679253 | [
[
-0.03795139864087105,
0.041415710002183914,
-0.025352900847792625
],
[
-0.35035404562950134,
-0.019773349165916443,
-0.4103933572769165
],
[
0.31251832842826843,
-0.016024809330701828,
-0.6179423332214355
],
[
0.031686730682849884,
0.1559515744447708,
0.... | [
[
4.233662128448486,
-4.082492828369141,
-1.1643480062484741
],
[
-4.082492828369141,
0.2519179880619049,
-0.43475499749183655
],
[
-1.1643480062484741,
-0.43475499749183655,
6.093256950378418
]
] | true | null | null | null | null | null | 0.69266 | 0.288359 | null | CO_4275352277142398096742362 | 4275352277142398096742362098673059331525523461390824302198048983725036659763454812054744812491858273351299889577378095633738474969872682419995645554547357 | 9907877333556012968701286286989760969560186130303975707715940401321446094308037912975554255999688485540825048883526448206967483347835325848617619616819493 | [
[
8.361470222473145,
0,
0
],
[
-2.3013219833374023,
7.671073913574219,
0
],
[
0,
0,
8.008835792541504
]
] | [
[
3.7564799785614014,
2.8820669651031494,
2.4489569664001465
],
[
3.997476100921631,
2.349726915359497,
5.923598766326904
],
[
2.064333915710449,
5.818894863128662,
2.481973886489868
],
[
2.978255033493042,
5.726041793823242,
5.6754150390625
],
[
7... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter3_3_mp-22692_elastic_B222_dist03_7_157_ssschf_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/8908/MD_5413397700066323948448908.json | null | {"materials-project-id": "mp-22692", "temperature": 157, "hash": "541339770006632394844890837948835325537567465684817191251079469064271688687607837373577383014621602361403303233674154250616858401306023016893713534805626", "id": "MD_5413397700066323948448908"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4440860363358702146275992 | 4440860363358702146275992077802477170734985802258618157456513493588825150812390360742004543919825632950462021438071367031817304738891541795465245899632992 | 2025-04-16T21:12:08 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -52.532707 | [
[
0.015049610286951065,
-0.15584544837474823,
-0.006715239956974983
],
[
-0.11507532000541687,
0.07196726649999619,
-0.10723210126161575
],
[
0.055882200598716736,
-0.0033948200289160013,
-0.07348383963108063
],
[
-0.07309512794017792,
-0.11647292226552963,
... | [
[
-2.7988619804382324,
0.03751099854707718,
0.0017750000115484
],
[
0.03751099854707718,
-2.7000200748443604,
0.03014799952507019
],
[
0.0017750000115484,
0.03014799952507019,
-2.7311489582061768
]
] | true | null | null | null | null | null | 0.291039 | 0.154878 | null | CO_8450708101051859235795556 | 8450708101051859235795556569564675169946067650363180906915224900287466944604090581014162288448347104772920831594050777508078135495311401211277171943604600 | 5857851725292240724161877135902324571556675170112455441664224253872522273774356967105989490779431959934819850419773013613356952350500565104879322744932532 | [
[
8.008835792541504,
0,
0
],
[
0,
8.008835792541504,
0
],
[
0,
0,
8.008835792541504
]
] | [
[
2.050128936767578,
2.121959924697876,
6.053390026092529
],
[
2.1003289222717285,
6.018980979919434,
2.091733932495117
],
[
2.018165111541748,
6.075211048126221,
6.095995903015137
],
[
6.079506874084473,
2.1255319118499756,
2.1111741065979004
],
[
... | [
true,
true,
true
] | Pb15 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 15 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T157_3_mp-22692_vacancies_Vac_0_ssschf_3"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7370/MD_9333374068628620670627370.json | null | {"materials-project-id": "mp-22692", "hash": "9333374068628620670627370462947927221293441062374905814648084432977872035415094077775471005469168769322816698781386115705191203409732106762127534452025292", "id": "MD_9333374068628620670627370"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4440952138568402958653309 | 4440952138568402958653309296022344755073192214122645465874589371319558575675174637106840505936885517189288241682128891036457391717483809544737634461104310 | 2025-04-16T21:51:00 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -111.491753 | [
[
-0.046280741691589355,
0.035097818821668625,
-0.18084007501602173
],
[
-0.15907779335975647,
0.0719568207859993,
-0.08296617865562439
],
[
-0.009319010190665722,
-0.025597529485821724,
-0.21369528770446777
],
[
-0.12575140595436096,
0.06569354981184006,
... | [
[
-3.163710117340088,
-0.8071100115776062,
0.5594040155410767
],
[
-0.8071100115776062,
-6.326007843017578,
-2.545698881149292
],
[
0.5594040155410767,
-2.545698881149292,
5.959895133972168
]
] | true | null | null | null | null | null | 0.413477 | 0.206483 | null | CO_5683713496098254918076736 | 5683713496098254918076736361054708508284638596984170538367618628722409323459966801582262738821325353605841415925159310755312347326422462327301872860525630 | 9165377794301954236927877091603225797188221547986332355278141264499464981702226672883923620517644790224498549863884365404515363147915295098149667493775225 | [
[
7.127816200256348,
0,
0
],
[
-3.563908100128174,
-6.17287015914917,
0
],
[
0,
0,
-30.16486167907715
]
] | [
[
3.4768381118774414,
-0.049261000007390976,
-11.490861892700195
],
[
3.508897066116333,
-0.09285599738359451,
-23.0704402923584
],
[
1.6577650308609009,
-3.1170310974121094,
-11.451668739318848
],
[
1.6863640546798706,
-3.135164976119995,
-23.055816650390... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T157_2_mp-1186444_elastic_B222_dist03_4_ssschf_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0568/MD_3001303209448573977890568.json | null | {"materials-project-id": "mp-1186444", "hash": "3001303209448573977890568864012358564332685967289152378865757614081321139331635749108357249258422239209908994494832818753777169890397878707599282006188364", "id": "MD_3001303209448573977890568"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4436240261172316538319433 | 4436240261172316538319433900587389814403943754283680807719414328895991754381194281814649489890600026809178922035640874965200126368101118686227757772118339 | 2025-04-16T18:32:29 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -109.784218 | [
[
-0.0016833000117912889,
-0.011795209720730782,
0.29817089438438416
],
[
-0.022005239501595497,
0.05608050152659416,
0.4628790318965912
],
[
0.024347659200429916,
-0.025467149913311005,
0.2583232820034027
],
[
0.016108209267258644,
-0.0453873910009861,
0.... | [
[
-16.128278732299805,
-0.019881999120116234,
-0.1256289929151535
],
[
-0.019881999120116234,
-16.127243041992188,
-0.07104100286960602
],
[
-0.12562799453735352,
-0.07104100286960602,
-10.527464866638184
]
] | true | null | null | null | null | null | 0.552769 | 0.387586 | null | CO_4336737812931615935592615 | 433673781293161593559261571362269084420367070252423923625180270294101787116251932739332590674272184125049484802027582318320666423573565894578583436333885 | 7590124345357156906443245067729005843152224039813773641298408253926846549571295353694965129828321269374018320725598710984980951850658868815201560856718858 | [
[
10.101067543029785,
0,
0
],
[
0,
10.101067543029785,
0
],
[
0,
0,
13.131387710571289
]
] | [
[
0.003640000009909272,
0.021369000896811485,
13.117018699645996
],
[
0.033018000423908234,
10.084070205688477,
5.053737163543701
],
[
10.072271347045898,
5.0885138511657715,
0.01983099989593029
],
[
10.098684310913086,
5.071718215942383,
5.067005157470703... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_0_mp-20483_elastic_B222_dist03_4_ssschf_18"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7541/MD_6866523180437286195697541.json | null | {"materials-project-id": "mp-20483", "hash": "6866523180437286195697541122528904205882048076310189769267922105468108335206301667425705564681416167762367760677175893354945966844463054070917376323690265", "id": "MD_6866523180437286195697541"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |