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_1000205560657111502421970 | 10002055606571115024219704781567611153104736077608458249592621137915836756794095702230223048423094995967318224417914217525209465174071138255413648782846873 | 2025-04-16T16:29:31 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -53.583733 | [
[
-0.042600758373737335,
-1.0916091203689575,
1.8753191232681274
],
[
0.10679460316896439,
0.3903537690639496,
-0.17705920338630676
],
[
-0.07918544113636017,
0.13275079429149628,
-0.8063095211982727
],
[
-0.009228980168700218,
-1.3547840118408203,
0.51660... | [
[
335.9276428222656,
-0.08044400066137314,
0.009947000071406364
],
[
-0.08044400066137314,
337.9009704589844,
0.1620430052280426
],
[
0.009947000071406364,
0.1620430052280426,
336.18914794921875
]
] | true | null | null | null | null | null | 2.996685 | 1.608832 | null | CO_8137214059327936179734669 | 8137214059327936179734669659398418216315448493525275125921196662999477558463240737185824520738767260999046565406097827180155611828880628300365881068989288 | 3057750747497079790132846074763332555337921111922221489562927392494756771295086044228866712033740677308829718466548090036257454007846108445680999250319978 | [
[
8.342576026916504,
0,
0
],
[
0,
5.839803218841553,
0
],
[
0,
0,
8.342576026916504
]
] | [
[
8.246343612670898,
0.9762259721755981,
8.277865409851074
],
[
0.07218600064516068,
0.8985210061073303,
4.160368919372559
],
[
8.223812103271484,
3.848858118057251,
0.024382999166846275
],
[
0.04741499945521355,
3.904486894607544,
4.140750885009766
],
... | [
true,
true,
true
] | Au32 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter2_0_mp-81_elastic_B222_dist03_3_341_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/2085/MD_4829492762750032939402085.json | null | {"materials-project-id": "mp-81", "temperature": 341, "hash": "482949276275003293940208529220237326893734231569985476553310251597871793863406526409831559324631401604467001956966424886085941361044914113642269583223314", "id": "MD_4829492762750032939402085"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1000163764938055927178169 | 10001637649380559271781697374475602083943161854558816710280030440518150847523099975899712047852080456980630591579723768646527920189861841451623380209994374 | 2025-04-16T18:40:35 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -69.734871 | [
[
-0.12618814408779144,
0.6541075110435486,
1.2954740524291992
],
[
-0.053055569529533386,
0.6789156198501587,
1.326545000076294
],
[
1.1411672830581665,
0.449507474899292,
0.5417227149009705
],
[
1.2389335632324219,
0.3682110607624054,
0.45317670702934265... | [
[
18.9012393951416,
-0.1136230006814003,
0.32311001420021057
],
[
-0.1136230006814003,
51.11765670776367,
26.149131774902344
],
[
0.32311001420021057,
26.149131774902344,
51.471893310546875
]
] | true | null | null | null | null | null | 1.530182 | 1.002317 | null | CO_5718629452877694683646767 | 571862945287769468364676791910992083654460463142456381718613150870986992555497292200426620464125397063692205452549521665002029143973538873662755231572688 | 5362888386603695786730936010259743172933788066246620116100213967415886786210878230732860408334300640191697139603698010037216629372378410881482978747879391 | [
[
2.9777660369873047,
-5.157641887664795,
1.547292947769165
],
[
2.9777660369873047,
5.157641887664795,
-1.547292947769165
],
[
0,
0,
14.173531532287598
]
] | [
[
1.3356759548187256,
0.6426299810409546,
4.611219882965088
],
[
1.3416379690170288,
0.6330549716949463,
11.697052955627441
],
[
2.496159076690674,
3.046241044998169,
4.086073875427246
],
[
2.4876949787139893,
3.0393190383911133,
11.172414779663086
],
... | [
true,
true,
true
] | Au24 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_5_sc_elastic_B222_dist03_9_14"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1000413496990047325021937 | 10004134969900473250219371479424437471535961755350062036540288599307659051091339968155228916449882902552386497339236410224394472141881020376626829504380602 | 2025-04-16T20:26:39 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -44.610031 | [
[
0.37703731656074524,
-0.09608010202646255,
0.30312076210975647
],
[
0.10572134703397751,
-0.22212961316108704,
0.22868883609771729
],
[
-0.10867574065923691,
-1.9257956743240356,
-0.32481420040130615
],
[
-0.012520469725131989,
-0.19114932417869568,
-0.4... | [
[
-22.401201248168945,
-0.03929999843239784,
0.004898000042885542
],
[
-0.03929999843239784,
-19.26327133178711,
0.39693599939346313
],
[
0.004898000042885542,
0.39693599939346313,
-16.773746490478516
]
] | true | null | null | null | null | null | 1.956017 | 0.813074 | null | CO_6893366170791134133299605 | 6893366170791134133299605285724374959122877607186059036934005558348824270039395334998949530266938310400819036841637871089193702189465385130049077257254734 | 924194164295943784794349033270057340361091029260785171012246015204165787823425632179530358104850874576756136117546465073280114738833722319154253102666991 | [
[
3.8195478916168213,
-5.088962078094482,
0
],
[
3.8195478916168213,
5.088962078094482,
0
],
[
0,
0,
9.757667541503906
]
] | [
[
1.4922109842300415,
-0.5983309745788574,
3.31377911567688
],
[
1.4565600156784058,
-1.0516220331192017,
8.583959579467773
],
[
2.2976739406585693,
2.345149040222168,
4.002688884735107
],
[
2.8019750118255615,
2.188119888305664,
8.79857063293457
],
[
... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_1_mp-1008634_elastic_B222_dist03_0_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3434/MD_8347049687157280079583434.json | null | {"materials-project-id": "mp-1008634", "hash": "8347049687157280079583434667263273816388137630326256401080207456507470855750258788840862477899526284023069142478620196051281972870714823401038867659050463", "id": "MD_8347049687157280079583434"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1000752830085064429221190 | 10007528300850644292211905392110457842997176520447432667694897707997032976090121111131680347860353167179660878755407740724284770884395691614091102982940073 | 2025-04-16T20:25:58 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -93.157486 | [
[
-0.15418854355812073,
0.1214316263794899,
-0.09552635252475739
],
[
-0.3960529565811157,
0.1766325831413269,
0.04469943046569824
],
[
0.2452114075422287,
-0.33806324005126953,
0.3272237777709961
],
[
-0.5804829597473145,
0.10458265244960785,
-0.037301890... | [
[
-2.3709170818328857,
0.41699299216270447,
-0.014444000087678432
],
[
0.41699299216270447,
-16.00328826904297,
1.2382639646530151
],
[
-0.014444000087678432,
1.2382639646530151,
-12.758857727050781
]
] | true | null | null | null | null | null | 0.969143 | 0.468429 | null | CO_1279926159133211142509452 | 12799261591332111425094526528039663459752413580065105123472513728704589549020569490359447630074069146821846367934529960819779065527768545590017382801620254 | 919767863269217535976512197852063035455830465759265303540826540156541926119316083994756995134225968950071373532255765672848370661163699676789575203222379 | [
[
13.933612823486328,
0,
0
],
[
0,
10.718164443969727,
0
],
[
0,
0,
5.516769886016846
]
] | [
[
2.705509901046753,
2.727515935897827,
1.3188910484313965
],
[
2.867577075958252,
2.5267040729522705,
4.045968055725098
],
[
2.641784906387329,
8.176812171936035,
1.517266035079956
],
[
2.7433719635009766,
7.97724723815918,
4.331943035125732
],
[
... | [
true,
true,
true
] | Au32 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T341_3_j9Rw6C2osMGGmW84YS-gThlwm-YL_elastic_B222_dist03_0_1"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1001878941595365843568151 | 10018789415953658435681516833608399103515693441275072622991669680504016111745326854478866469604291276071172176421537434919355385589308079011820476192650305 | 2025-04-16T16:07:32 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -16.641211 | [
[
-2.377828359603882,
-0.5243099927902222,
0.40099790692329407
],
[
-2.289431095123291,
-0.9280489683151245,
0.48598355054855347
],
[
0.0030826900620013475,
4.151187419891357,
1.326554775238037
],
[
0.08998735249042511,
4.282568454742432,
1.298141837120056... | [
[
347.6457214355469,
-0.11791200190782547,
-0.040077999234199524
],
[
-0.11791200190782547,
453.7706604003906,
12.512594223022461
],
[
-0.040077999234199524,
12.512594223022461,
179.6206817626953
]
] | true | null | null | null | null | null | 4.475898 | 3.571452 | null | CO_3295734627672582769629573 | 3295734627672582769629573819783125866954460965765358609546131574693613430652769006748757156639133203223716153990078887642609556073049683912582169416375067 | 2301866661851072909861756105756694121595324335753111891416374503577028614958975943626244438181068922855326899150111277754148783459577239309182614939180978 | [
[
2.9777660369873047,
-3.61034893989563,
0
],
[
2.9777660369873047,
3.61034893989563,
0
],
[
0,
0,
14.173531532287598
]
] | [
[
1.5291529893875122,
0.799452006816864,
4.569976806640625
],
[
1.5332649946212769,
0.7972400188446045,
11.66130542755127
],
[
2.967603921890259,
2.575917959213257,
4.649209976196289
],
[
2.964982032775879,
2.574855089187622,
11.730111122131348
],
[
... | [
true,
true,
true
] | Au24 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_5_sc_elastic_B222_dist03_3_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1002039425402627036430121 | 10020394254026270364301219560061448737101229357699919489966671624746194213061401453185317430936054668276741717331555312824984082135209991335258480375132984 | 2025-04-16T20:10:51 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -50.526718 | [
[
-0.43547287583351135,
-0.14661675691604614,
0.531515896320343
],
[
-0.08751188218593597,
0.09122084081172943,
-0.11580242961645126
],
[
0.3197130858898163,
-0.5901753306388855,
-0.2388770580291748
],
[
-0.0630195289850235,
-0.3677169382572174,
0.19867916... | [
[
1.8731689453125,
1.2131060361862183,
-0.2553429901599884
],
[
1.2131060361862183,
1.0232470035552979,
0.6420930027961731
],
[
-0.2553429901599884,
0.6420930027961731,
2.7497620582580566
]
] | true | null | null | null | null | null | 1.586249 | 0.600049 | null | CO_6891077439740265615120393 | 6891077439740265615120393620508295674273204756569803276311656260322621270415496074218101633934844926738970873261920552541214910139272587608951267201092148 | 13322572474980440070315199443258897509991037679160467113758554784822841250650878399704140481046640605027263209108086850611040594084180156427424339093292027 | [
[
2.9381139278411865,
-5.088962078094482,
0
],
[
2.9381139278411865,
5.088962078094482,
0
],
[
2.927299976348877,
0,
9.757667541503906
]
] | [
[
1.6021159887313843,
-0.7597000002861023,
3.475003957748413
],
[
7.415795803070068,
-0.9129719734191895,
8.550010681152344
],
[
2.7683300971984863,
1.937345027923584,
3.8107988834381104
],
[
5.870944976806641,
-3.264225959777832,
8.567973136901855
],
... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T341_1_mp-1008634_elastic_B222_dist03_10_10"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3434/MD_8347049687157280079583434.json | null | {"materials-project-id": "mp-1008634", "hash": "8347049687157280079583434667263273816388137630326256401080207456507470855750258788840862477899526284023069142478620196051281972870714823401038867659050463", "id": "MD_8347049687157280079583434"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1002494863089996528391206 | 10024948630899965283912068574585846611983637991303186770279373034086964307274444395457898441729590446430354298811884747635620093773217386776604991745887483 | 2025-04-16T19:03:17 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -25.70026 | [
[
0.3508693277835846,
0.00008227000216720626,
-2.556544780731201
],
[
0.3510948717594147,
-0.0035278499126434326,
-2.55584716796875
],
[
0.3513854444026947,
0.0007063000230118632,
-2.556983232498169
],
[
0.3513939082622528,
-0.0031809299252927303,
-2.55664... | [
[
659.7359619140625,
-0.0009350000182166696,
-0.0001880000054370612
],
[
-0.0009350000182166696,
115.07984161376953,
0.0005520000122487545
],
[
-0.0001880000054370612,
0.0005520000122487545,
420.37628173828125
]
] | true | null | null | null | null | null | 2.588167 | 2.583681 | null | CO_2963457992349806880332775 | 2963457992349806880332775017276208878537284489172235823370510305057690941464037618343827060472422864966415190189216686416326584669066501448212817838692374 | 10869072364040127082638099956167813374218998070258730349965234934404388654999483306543669796604698287539013684708637289522415304369396357836380914676455970 | [
[
7.502715110778809,
0,
0
],
[
0,
10.718164443969727,
0
],
[
0,
0,
5.516769886016846
]
] | [
[
3.072442054748535,
2.6796720027923584,
1.1262060403823853
],
[
3.0726089477539062,
2.679227113723755,
3.8844940662384033
],
[
3.072455883026123,
8.038990020751953,
1.1263610124588013
],
[
3.072510004043579,
8.0386962890625,
3.88462495803833
],
[
... | [
true,
true,
true
] | Au32 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T341_3_j9Rw6C2osMGGmW84YS-gThlwm-YL_elastic_B222_dist03_1_16"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1003098513527343197642963 | 10030985135273431976429635746134905938416548986885635525693851683948716125614184218361947837833168970678911683143552055388317805021089333460388273741089974 | 2025-04-16T17:21:11 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -20.10117 | [
[
-0.9158827066421509,
-1.005137324333191,
-0.912503182888031
],
[
-1.0185421705245972,
1.179611325263977,
-0.42600423097610474
],
[
2.208442449569702,
-2.503039598464966,
-0.2545417845249176
],
[
-0.29172563552856445,
-2.328219175338745,
-3.81184005737304... | [
[
180.64134216308594,
-2.8531301021575928,
-3.100693941116333
],
[
-2.8531301021575928,
192.32371520996094,
15.128171920776367
],
[
-3.100693941116333,
15.128171920776367,
198.0445098876953
]
] | true | null | null | null | null | null | 4.579979 | 2.549528 | null | CO_8084614640323567234271912 | 8084614640323567234271912049509834997173656931395279727342255076923635472595734547770434563722422663164816511592337492700563112966446112948134099677431690 | 8123503040378921366394171360583172543090950865237160105163325040101754050506648068415014464408158967988804038804706753030644794546947490522149741535861520 | [
[
4.63265323638916,
0,
0
],
[
0,
6.618075847625732,
0
],
[
0,
0,
6.618075847625732
]
] | [
[
0.5141890048980713,
5.850399017333984,
6.498274803161621
],
[
0.49323800206184387,
0.0652180016040802,
4.158575057983398
],
[
0.5656110048294067,
3.5616888999938965,
0.7816519737243652
],
[
0.6412580013275146,
2.4935150146484375,
3.222014904022217
],
... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter2_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_1_1364_5"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0068/MD_1264354947487208849710068.json | null | {"temperature": 1364, "hash": "12643549474872088497100687098404468152423376540179013958153119486947389457002573130933758159554339339877527278112410788782669771748101262606045573171084672", "id": "MD_1264354947487208849710068"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4917962372008180328740647 | 4917962372008180328740647240869893255021319813787526228864329240594462943549510410572951701701685574451938972181279093576146428002575641317556085679259280 | 2025-04-16T22:03:29 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -95.362434 | [
[
-0.051216259598731995,
0.6597027778625488,
-0.4007019102573395
],
[
0.6978212594985962,
1.1782913208007812,
0.5313289761543274
],
[
0.09910429269075394,
0.7729604244232178,
-1.4293484687805176
],
[
-1.6164560317993164,
1.3071403503417969,
1.6451108455657... | [
[
9.22968864440918,
0.6370769739151001,
2.4787559509277344
],
[
0.6370769739151001,
16.859426498413086,
0.8899030089378357
],
[
2.4787559509277344,
0.8899030089378357,
11.212020874023438
]
] | true | null | null | null | null | null | 2.748648 | 1.364848 | null | CO_5593082539789000242399341 | 5593082539789000242399341992688478615299600812383840057340396354608659025585849837982664149614879825384041912187316459373022241213930144708756677697870530 | 11685489336110067768593714148361297811962822242620630804654524311678087018231160229237038290743254381051799526234083324959156666584609778891621363909992571 | [
[
10.718164443969727,
0,
0
],
[
0,
10.718164443969727,
-3.215449094772339
],
[
0,
0,
5.516769886016846
]
] | [
[
2.662410020828247,
2.7142128944396973,
1.2352499961853027
],
[
3.0293378829956055,
2.2856080532073975,
3.903291940689087
],
[
2.6525120735168457,
8.01572322845459,
1.8462170362472534
],
[
2.7382800579071045,
8.08243179321289,
-1.109421968460083
],
[
... | [
true,
true,
true
] | Au32 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_3_j9Rw6C2osMGGmW84YS-gThlwm-YL_elastic_B222_dist03_9_16"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4920781487324915938217978 | 492078148732491593821797815256891283108468796518250709267162042441420196920166913494541754353052273768764182695904393600388431090864268322503309278237662 | 2025-04-16T19:00:21 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -76.026848 | [
[
-0.40273797512054443,
0.09749987721443176,
0.5550088882446289
],
[
0.05360409989953041,
-0.10318008065223694,
0.7964709997177124
],
[
-0.023080959916114807,
-0.45364704728126526,
-0.038413211703300476
],
[
0.190543532371521,
-0.2690989673137665,
0.692373... | [
[
3.6933751106262207,
0.6515709757804871,
-0.24808000028133392
],
[
0.6515709757804871,
-3.7142319679260254,
-3.1048390865325928
],
[
-0.24808000028133392,
-3.1048390865325928,
10.208918571472168
]
] | true | null | null | null | null | null | 1.260347 | 0.602415 | null | CO_7608893116270873192630520 | 7608893116270873192630520542754099046363629990927199227504976361180307357610220115106928034206875640014915441332138651076797542395906279343388814970140724 | 9346283387011778108756333583535767074499030603581777784718886712772995863136029100129599966597487306915744453856314484571829641141520400565258316807170655 | [
[
2.9777660369873047,
-5.157641887664795,
0
],
[
2.9777660369873047,
5.157641887664795,
0
],
[
4.2520599365234375,
0,
14.173531532287598
]
] | [
[
4.4991068840026855,
-4.254057884216309,
4.724778175354004
],
[
7.530653953552246,
1.021456003189087,
11.626598358154297
],
[
5.912752151489258,
-1.4740430116653442,
4.824851989746094
],
[
5.961980819702148,
-1.4492930173873901,
11.736740112304688
],
... | [
true,
true,
true
] | Au24 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T341_5_sc_elastic_B222_dist03_10_12"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4918888209104286544190024 | 491888820910428654419002497408836991933544419223675312230215826526574580659137791177340018608974419189483595310711038076040618037160530901057973067236339 | 2025-04-16T20:27:55 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -97.956352 | [
[
0.08879925310611725,
0.26146939396858215,
-0.3473750352859497
],
[
0.2832302153110504,
0.3500150740146637,
0.22512498497962952
],
[
0.1104709580540657,
0.01929491013288498,
-0.4025765359401703
],
[
-0.5002396702766418,
-0.2580724060535431,
0.364866554737... | [
[
-2.8232638835906982,
0.06691200286149979,
0.4036329984664917
],
[
0.06691200286149979,
-0.05325800180435181,
0.6563979983329773
],
[
0.4036329984664917,
0.6563979983329773,
1.5546499490737915
]
] | true | null | null | null | null | null | 1.166979 | 0.53174 | null | CO_1140067860985324028484634 | 11400678609853240284846341368404888013896970766812074392981087452916241356363466181287788946183091961321657960112971877022054062901996844479640263321079128 | 12886417046003300812875370596321316423471503157504175093258566960293398895041429601983136272914103440247786381040235350880169109872390885268264387052433301 | [
[
10.718164443969727,
0,
0
],
[
0,
10.718164443969727,
-3.215449094772339
],
[
0,
0,
5.516769886016846
]
] | [
[
2.6525609493255615,
2.690891981124878,
1.3139090538024902
],
[
2.8628089427948,
2.471601963043213,
4.017702102661133
],
[
2.655824899673462,
8.083084106445312,
1.617108941078186
],
[
2.7059199810028076,
8.152422904968262,
-1.2273249626159668
],
[
... | [
true,
true,
true
] | Au32 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T341_3_j9Rw6C2osMGGmW84YS-gThlwm-YL_elastic_B222_dist03_9_13"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4923410800534111772654007 | 4923410800534111772654007387999364228400209834633544521364196910684840609915226353044759199558725829281092794630683984443438845624149942299101639543340207 | 2025-04-16T21:12:08 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -45.534531 | [
[
-2.323375701904297,
0.6359922289848328,
-0.4537470042705536
],
[
-1.303390622138977,
0.46999073028564453,
0.14920848608016968
],
[
-3.8074851036071777,
-0.08747916668653488,
0.4954984188079834
],
[
-3.4185895919799805,
0.6916443705558777,
-0.502602934837... | [
[
35.54598617553711,
-5.673661231994629,
-0.012443999759852886
],
[
-5.673661231994629,
36.19659423828125,
-0.992205023765564
],
[
-0.012443999759852886,
-0.992205023765564,
33.97793197631836
]
] | true | null | null | null | null | null | 3.840588 | 2.387753 | null | CO_8816803119341212283223523 | 8816803119341212283223523746024566120611732600403661601571367514627794577961035951463325398432451493094650966061703374194294251829213910082051422235304229 | 12328466550681633728498374909645139209115156237622026429140710842193456413556357228448478663155996445553071775640254595749325019562122759604436542589023916 | [
[
6.618075847625732,
-1.985422968864441,
0
],
[
0,
6.618075847625732,
0
],
[
0,
0,
6.618075847625732
]
] | [
[
0.3532480001449585,
6.339407920837402,
0.029410000890493393
],
[
0.29127100110054016,
6.343369960784912,
3.3114380836486816
],
[
0.5859860181808472,
3.41894793510437,
6.4555439949035645
],
[
0.47150200605392456,
3.294595956802368,
3.448781967163086
],
... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_7_16"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4936823408270748291085960 | 4936823408270748291085960368016248237471085637396807736373363606173978508714557643566037821264524913640478517211885901739837894704072058310239775656129169 | 2025-04-16T17:08:25 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -98.118317 | [
[
-0.0460684709250927,
0.4569838047027588,
-0.1548037976026535
],
[
-0.027551790699362755,
0.3403110206127167,
0.3144863545894623
],
[
0.148246169090271,
-0.04672703146934509,
0.4570159316062927
],
[
-0.3561374247074127,
0.49420633912086487,
-0.14228658378... | [
[
-6.49612283706665,
1.5493760108947754,
0.7098780274391174
],
[
1.5493760108947754,
-3.5714030265808105,
0.47677600383758545
],
[
0.7098780274391174,
0.47677600383758545,
2.1095290184020996
]
] | true | null | null | null | null | null | 1.525312 | 0.585093 | null | CO_3204337596559751983964752 | 3204337596559751983964752278060278575140041505241288775819301818606162039593725359848066474606409332175377132790800059552182069830341784894289229664647962 | 4390603781737664137131942942195594033558578459705952688653244855288065613587415787178677133451530962201469185258459425674586713663865418949380925135350844 | [
[
10.718164443969727,
3.215449094772339,
0
],
[
0,
10.718164443969727,
0
],
[
0,
0,
5.516769886016846
]
] | [
[
2.639954090118408,
2.717993974685669,
1.3225959539413452
],
[
2.813939094543457,
2.517245054244995,
4.031270980834961
],
[
2.6021339893341064,
8.160902976989746,
1.546265959739685
],
[
2.689842939376831,
7.944550037384033,
4.366889953613281
],
[
... | [
true,
true,
true
] | Au32 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T341_3_j9Rw6C2osMGGmW84YS-gThlwm-YL_elastic_B222_dist03_6_12"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4939445256735078556942137 | 4939445256735078556942137195442319331134515546900768880566996312053583908406425237790755251788662531774411402964841305080691109644171451693325833692979480 | 2025-04-17T17:45:49 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -44.554623 | [
[
0.3632204234600067,
-0.11358664929866791,
0.30121222138404846
],
[
0.08710455149412155,
-0.22927555441856384,
0.2903153598308563
],
[
-0.11147531867027283,
-1.7379820346832275,
-0.1973583996295929
],
[
-0.01340372022241354,
-0.18567976355552673,
-0.38491... | [
[
-21.66733741760254,
0.7593780159950256,
-0.027046000584959984
],
[
0.7593780159950256,
-18.997127532958984,
0.1586350053548813
],
[
-0.027046000584959984,
0.1586350053548813,
-17.256284713745117
]
] | true | null | null | null | null | null | 2.040452 | 0.818761 | null | CO_7570521673189448079563969 | 7570521673189448079563969719611664955985435023252455344839268162915181367753970211041474233194421110199303424614482595036683329766875108389428053914965000 | 8137239968892994395176007981623974980251274033246426598713696157611888589060013944630837113720606327084240111766699691048953754728374051940105785988987678 | [
[
3.8195478916168213,
-5.088962078094482,
0
],
[
3.8195478916168213,
5.088962078094482,
0
],
[
0,
0,
9.757667541503906
]
] | [
[
1.486462950706482,
-0.6039459705352783,
3.325547933578491
],
[
1.4701839685440063,
-1.044160008430481,
8.575791358947754
],
[
2.3265459537506104,
2.3343160152435303,
3.986443042755127
],
[
2.808445930480957,
2.169329881668091,
8.788469314575195
],
[
... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_1_mp-1008634_elastic_B222_dist03_0_15"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3434/MD_8347049687157280079583434.json | null | {"materials-project-id": "mp-1008634", "hash": "8347049687157280079583434667263273816388137630326256401080207456507470855750258788840862477899526284023069142478620196051281972870714823401038867659050463", "id": "MD_8347049687157280079583434"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4929154968312191661080558 | 4929154968312191661080558616409779611400723695539089524577207634245248159163719119988727296568805320210800649996893615041454994947208658704185760388730988 | 2025-04-17T18:26:41 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | 19.561394 | [
[
-0.040601398795843124,
0.04123988002538681,
-0.9995007514953613
],
[
0.027007969096302986,
0.06772582978010178,
-0.23668073117733002
],
[
-0.03961025923490524,
-2.0664126873016357,
0.3353053331375122
],
[
-0.07227613776922226,
-1.9014731645584106,
0.3278... | [
[
620.1755981445312,
-3.1700758934020996,
-0.44416800141334534
],
[
-3.1700758934020996,
151.78074645996094,
-0.3896310031414032
],
[
-0.44416800141334534,
-0.3896310031414032,
88.80229187011719
]
] | true | null | null | null | null | null | 2.439368 | 1.453127 | null | CO_8744772013434307669233681 | 8744772013434307669233681387945084089553775301713061011967935763521871666897342039138127894299895297573072678844901873599445596312352777082304395024374668 | 892112540196286707520483267255112578337574769843538794344567969882111408080236418251295510088762287211419412396025872918963921250278999201226570305684648 | [
[
2.0566799640655518,
-5.088962078094482,
0
],
[
2.0566799640655518,
5.088962078094482,
0
],
[
0,
0,
9.757667541503906
]
] | [
[
1.900797963142395,
-0.7781040072441101,
3.632946014404297
],
[
1.8996080160140991,
-0.7803590297698975,
8.528233528137207
],
[
2.938033103942871,
1.5241279602050781,
3.6782150268554688
],
[
2.937285900115967,
1.5082180500030518,
8.556337356567383
],
... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T341_1_mp-1008634_elastic_B222_dist03_1_15"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3434/MD_8347049687157280079583434.json | null | {"materials-project-id": "mp-1008634", "hash": "8347049687157280079583434667263273816388137630326256401080207456507470855750258788840862477899526284023069142478620196051281972870714823401038867659050463", "id": "MD_8347049687157280079583434"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4938693902991720868267000 | 4938693902991720868267000999889198370554201016082771015240175944377804180032310788635597750869096226028383011821070958760756479038399898530529066511202953 | 2025-04-16T16:03:23 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -66.903297 | [
[
0.935225784778595,
0.6785209774971008,
-1.9269722700119019
],
[
1.6614350080490112,
-1.252744197845459,
0.534626305103302
],
[
1.9983383417129517,
1.4321656227111816,
-0.2010902464389801
],
[
1.4100996255874634,
-0.944934606552124,
-1.5902535915374756
... | [
[
259.4614562988281,
1.1895990371704102,
-3.959199905395508
],
[
1.1895990371704102,
265.3351135253906,
0.36875399947166443
],
[
-3.959199905395508,
0.36875399947166443,
263.82891845703125
]
] | true | null | null | null | null | null | 4.825802 | 2.510169 | null | CO_6936721410345492973454033 | 6936721410345492973454033676972757375027228583460599660933777480454896233910030635674230380348205028989361324653756198296743505463286013340358879224688802 | 3410024984289259072445884988169553866667827451008695826780172349855720597040482204831429046154639932123381043823540867158209823680581988582256398512181652 | [
[
10.718164443969727,
0,
0
],
[
0,
10.718164443969727,
0
],
[
0,
0,
3.861738920211792
]
] | [
[
1.0135509967803955,
3.1078710556030273,
1.1303189992904663
],
[
2.667901039123535,
2.0532140731811523,
3.022845983505249
],
[
2.3860349655151367,
8.666299819946289,
1.083909034729004
],
[
3.908111095428467,
7.918312072753906,
3.02480411529541
],
[
... | [
true,
true,
true
] | Au32 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter1_iter1a_3_j9Rw6C2osMGGmW84YS-gThlwm-YL_elastic_B222_dist03_5_1364_1"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0068/MD_1264354947487208849710068.json | null | {"temperature": 1364, "hash": "12643549474872088497100687098404468152423376540179013958153119486947389457002573130933758159554339339877527278112410788782669771748101262606045573171084672", "id": "MD_1264354947487208849710068"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1004234547160529085318013 | 10042345471605290853180133466272881267648648377743202853138044008307365505464411824998792767421015039841358022734985879365649969393182458329636403564073550 | 2025-04-16T21:12:08 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -16.843264 | [
[
-0.5773290991783142,
-0.006439430173486471,
0.0027128499932587147
],
[
-0.5785168409347534,
-0.0008199000149033964,
-0.004073739983141422
],
[
-0.5746927261352539,
0.0013593400362879038,
-0.002879069885239005
],
[
-0.5724290609359741,
-0.00647907005622983,
... | [
[
319.4375915527344,
-0.000028000000384054147,
9.999999974752427e-7
],
[
-0.000028000000384054147,
144.2545166015625,
-0.000048999998398358
],
[
9.999999974752427e-7,
-0.000048999998398358,
144.25454711914062
]
] | true | null | null | null | null | null | 0.589686 | 0.581155 | null | CO_8680482025684133839783726 | 8680482025684133839783726318752272062760985719903260863405445304936084844495922904507470079659194688842013470998827217506898874141697957669850485578410335 | 1174687591063840421085444101404251984092577583498900992360754352300814844605358274033111788855790263072088983714973343197516290127576067353737889885304835 | [
[
4.63265323638916,
0,
0
],
[
0,
6.618075847625732,
0
],
[
0,
0,
6.618075847625732
]
] | [
[
0.7489320039749146,
0.00020399999630171806,
0.00029799999902024865
],
[
0.7492219805717468,
0.0002010000025620684,
3.308809995651245
],
[
0.7484109997749329,
3.309113025665283,
6.617806911468506
],
[
0.7482870221138,
3.30924391746521,
3.3092870712280273
... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T341_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_1_11"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1004395929334703011465629 | 10043959293347030114656292698021295634925092651841982202813574648871810158392866213636027001193371537624377729416690560438766347085695553721369931880443855 | 2025-04-16T18:26:34 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -95.800171 | [
[
-0.09384921938180923,
0.32158133387565613,
-0.32092002034187317
],
[
0.3559654951095581,
0.5767303109169006,
0.2829689085483551
],
[
0.36489370465278625,
0.24393564462661743,
-1.8171794414520264
],
[
-1.2761688232421875,
0.5572130084037781,
1.69399321079... | [
[
8.71860122680664,
0.8257920145988464,
1.6892900466918945
],
[
0.8257920145988464,
13.035408020019531,
1.208083987236023
],
[
1.6892900466918945,
1.208083987236023,
9.589186668395996
]
] | true | null | null | null | null | null | 2.305437 | 1.115979 | null | CO_5800791854662193455418477 | 5800791854662193455418477030976517926132016442187848162159826461079503641232597528591761415580359290832536541058461502511491784947106544452808609765133794 | 6558870865018638032731659060329161966394934419738863323466636762078325262563482199911854105326999750508176423843337335911621359879964504381455514612454518 | [
[
10.718164443969727,
0,
0
],
[
0,
10.718164443969727,
-3.215449094772339
],
[
0,
0,
5.516769886016846
]
] | [
[
2.668818950653076,
2.729854106903076,
1.2447439432144165
],
[
3.015192985534668,
2.3141679763793945,
3.932136058807373
],
[
2.6122829914093018,
8.068561553955078,
1.8325300216674805
],
[
2.7444260120391846,
8.118361473083496,
-1.151528000831604
],
[
... | [
true,
true,
true
] | Au32 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_3_j9Rw6C2osMGGmW84YS-gThlwm-YL_elastic_B222_dist03_9_13"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1004740316327379526832736 | 10047403163273795268327364081714205411567867569487657480145953814680211036499928196152207764672450421328048725530666517013596296269246913165733272905556589 | 2025-04-17T18:37:27 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -45.829506 | [
[
0.048521239310503006,
0.4293804168701172,
-1.0265061855316162
],
[
-1.427610158920288,
0.46222978830337524,
0.48918551206588745
],
[
-2.5717010498046875,
-0.9117875695228577,
0.4273180365562439
],
[
-1.4995496273040771,
0.09666842967271805,
-0.9559125304... | [
[
36.48771667480469,
8.373998641967773,
-2.7956790924072266
],
[
8.373998641967773,
29.94442367553711,
-2.7174630165100098
],
[
-2.7956790924072266,
-2.7174630165100098,
33.183799743652344
]
] | true | null | null | null | null | null | 4.438033 | 2.347598 | null | CO_1205725813838273986044151 | 1205725813838273986044151479678998571366314241315545500854639035995264742599923554972916492884394339184688121321893263621736148606371086503542829494850550 | 11413630203915227644626478745487409126833315652898533369539648698878907619419330485753375244554608629053756072877917491817310001243857802310855667450658999 | [
[
6.618075847625732,
1.985422968864441,
0
],
[
0,
6.618075847625732,
0
],
[
0,
0,
6.618075847625732
]
] | [
[
0.26172199845314026,
6.588913917541504,
0.0874210000038147
],
[
0.3607900142669678,
6.5378570556640625,
3.1769070625305176
],
[
0.4253680109977722,
3.7015039920806885,
6.456605911254883
],
[
0.3263719975948334,
3.5058650970458984,
3.5808939933776855
],... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_6_17"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1004624803895017586670239 | 1004624803895017586670239642321950225712740061988946642859235660916985918171072281478028513243212387708258760935092251394527541849540398781867936393124584 | 2025-04-17T17:35:57 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -45.475925 | [
[
0.06889808177947998,
-2.7088847160339355,
-0.4765176475048065
],
[
0.277390718460083,
-1.7342678308486938,
0.03879727050662041
],
[
-0.4413173794746399,
0.952456533908844,
1.2608399391174316
],
[
1.3087599277496338,
-0.06722932308912277,
-1.5684642791748... | [
[
33.75353240966797,
0.2823359966278076,
-0.9234650135040283
],
[
0.2823359966278076,
37.545654296875,
1.4755330085754395
],
[
-0.9234650135040283,
1.4755330085754395,
35.218345642089844
]
] | true | null | null | null | null | null | 6.205155 | 2.383979 | null | CO_3670999082400886538077465 | 3670999082400886538077465316971570035605164383370158247319986102162580535089420373679023830505603925058469779481681880682727451764484077331970080151015845 | 4507721366598179703263487540587325477213497911041162301974838530337892111842735380890708362831565025650415672766884190968390559218325909225784017918299871 | [
[
6.618075847625732,
0,
0
],
[
0,
6.618075847625732,
1.985422968864441
],
[
0,
0,
6.618075847625732
]
] | [
[
6.546560764312744,
0.3220840096473694,
6.663952827453613
],
[
0.03114200010895729,
0.3481990098953247,
3.311000108718872
],
[
0.03873100131750107,
3.316157102584839,
6.398837089538574
],
[
6.572772026062012,
3.3132541179656982,
3.5059239864349365
],
... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_8_3"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1005279090076088052971723 | 10052790900760880529717237650953201955631499821925381519472885942697830057607559988122835999349933020235062903911173175290576655765367205787610793930048783 | 2025-04-16T16:08:59 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -12.20747 | [
[
-0.04108744114637375,
0.0533575601875782,
-6.552975654602051
],
[
0.007533739786595106,
-0.04856609180569649,
2.0004382133483887
],
[
-0.010203070007264614,
-0.014969450421631336,
-6.441016674041748
],
[
0.04730828106403351,
-0.10513515025377274,
1.96229... | [
[
169.09193420410156,
-0.0011549999471753836,
0.004356999881565571
],
[
-0.0011549999471753836,
169.088134765625,
0.04814299941062927
],
[
0.004356999881565571,
0.04814299941062927,
314.6242370605469
]
] | true | null | null | null | null | null | 6.57285 | 4.257671 | null | CO_2391444694856058720541420 | 2391444694856058720541420578620591129106213369316239028602185606757072514336985572605990136105147789230102518677013260473020896618498151982907782381180149 | 5470039699177426236847685893123922734732280107820102786082321340527523496754757864886629371491199511104006490628404261378272522592386514579475409551303316 | [
[
6.618075847625732,
0,
0
],
[
0,
6.618075847625732,
0
],
[
0,
0,
4.63265323638916
]
] | [
[
0.0021389999892562628,
6.614161014556885,
0.957817018032074
],
[
6.617245197296143,
6.614667892456055,
3.2072110176086426
],
[
6.617516040802002,
3.3120789527893066,
0.9568610191345215
],
[
6.6171441078186035,
3.3159990310668945,
3.206923007965088
],
... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_5_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1003649405946498989763145 | 10036494059464989897631457547494715630732370852220466544215386297796313208057532130106814380838472853316880497502292857709121741333214379311447923308444375 | 2025-04-16T20:58:52 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -47.122005 | [
[
-0.5607222318649292,
-0.11714255064725876,
0.13509318232536316
],
[
0.045106060802936554,
-0.1776299774646759,
0.08487634360790253
],
[
0.023833559826016426,
-0.05489872023463249,
-0.13286994397640228
],
[
-0.1155213937163353,
-0.4831990599632263,
-0.320... | [
[
-5.480052947998047,
-1.5488020181655884,
-0.16415199637413025
],
[
-1.5488020181655884,
-5.2173638343811035,
0.4153810143470764
],
[
-0.16415199637413025,
0.4153810143470764,
-4.420048236846924
]
] | true | null | null | null | null | null | 1.132163 | 0.540843 | null | CO_9420191423452528550473150 | 9420191423452528550473150650412315409125774808602253409533729520456451307810466868235514301355079520211911941020433610461227005066569216454843194897351200 | 11263073158783236064061557144116803757901089308797646526935615145700234860805196224987118065376310427430640350571262912146793446526475062403581699651370277 | [
[
2.9381139278411865,
-5.088962078094482,
0
],
[
2.9381139278411865,
5.088962078094482,
0
],
[
0,
0,
9.757667541503906
]
] | [
[
1.6287850141525269,
-0.6931480169296265,
8.53083324432373
],
[
3.0405499935150146,
1.7034679651260376,
3.7730939388275146
],
[
2.8883891105651855,
1.9373209476470947,
8.661346435546875
],
[
3.0579540729522705,
-3.078855037689209,
3.6992669105529785
],
... | [
true,
true,
true
] | Au15 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 15 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T341_1_mp-1008634_vacancies_Vac_0_5"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3434/MD_8347049687157280079583434.json | null | {"materials-project-id": "mp-1008634", "hash": "8347049687157280079583434667263273816388137630326256401080207456507470855750258788840862477899526284023069142478620196051281972870714823401038867659050463", "id": "MD_8347049687157280079583434"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1003743604234313482788120 | 10037436042343134827881207948405343538739342507380193952040975957758370633512670669793846140413360097108202467096833264172817611272197458137745804346928452 | 2025-04-16T20:59:49 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -72.563477 | [
[
1.3007763624191284,
0.17128638923168182,
0.42075860500335693
],
[
0.8970939517021179,
0.3436574339866638,
0.05314609035849571
],
[
0.4755361080169678,
-0.3772091269493103,
-1.0310465097427368
],
[
0.2867823839187622,
0.10067731887102127,
1.14632189273834... | [
[
237.10618591308594,
2.5647389888763428,
4.826502799987793
],
[
2.5647389888763428,
263.5707092285156,
0.5183150172233582
],
[
4.826502799987793,
0.5183150172233582,
206.80401611328125
]
] | true | null | null | null | null | null | 2.435063 | 1.192745 | null | CO_1295302249248415543120664 | 12953022492484155431206648270474414735612325248208091547373412996164150139269611146334897693115801030498562696113939910085684122716145501498714474795989370 | 41258808364459246476995157113629285543383420850021105680142363100244460807906836439707208201545418168967178806836334993426702317721670666664345741281297 | [
[
10.718164443969727,
0,
0
],
[
0,
7.502715110778809,
0
],
[
0,
0,
5.516769886016846
]
] | [
[
3.1869280338287354,
2.1034460067749023,
1.546278953552246
],
[
3.2260921001434326,
2.1177990436553955,
4.28011417388916
],
[
1.93550705909729,
7.485630989074707,
1.2556829452514648
],
[
1.967640995979309,
7.486673831939697,
3.9828319549560547
],
[
... | [
true,
true,
true
] | Au32 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter2_3_j9Rw6C2osMGGmW84YS-gThlwm-YL_elastic_B222_dist03_3_341_8"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7394/MD_4239872089680469515317394.json | null | {"temperature": 341, "hash": "4239872089680469515317394083168472923064281028069384713387284089847697209551769898448782931946235807073613002187305245410958432283286745374659106491249032", "id": "MD_4239872089680469515317394"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1005659063334503073912176 | 10056590633345030739121769000398274323122538356675311756966618893665571193761988389759938978953523783457060845027107786026934869492454410087850882557780086 | 2025-04-16T18:16:44 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -91.768364 | [
[
-0.22461195290088654,
0.3623546361923218,
-2.994988203048706
],
[
0.056874699890613556,
-0.8768987059593201,
-1.6394859552383423
],
[
0.9923121333122253,
-3.0505640506744385,
2.4970743656158447
],
[
0.14891202747821808,
-0.16471590101718903,
-0.375471472... | [
[
84.7123031616211,
-3.0994949340820312,
-2.166127920150757
],
[
-3.0994949340820312,
86.14971923828125,
-7.540036201477051
],
[
-2.166127920150757,
-7.540036201477051,
83.84562683105469
]
] | true | null | null | null | null | null | 6.804116 | 1.633755 | null | CO_1070104747900953758977744 | 1070104747900953758977744211400054018092538330361652282561731612384176270530766943348745591267698562735439429295747934286632705288202053566179551086985132 | 3065407784346597435498580894550910857121367402050789077736242756923264693758235850100930775547426117716434982532220926398890686277230457345976910790265103 | [
[
8.279999732971191,
0,
0
],
[
0,
8.279999732971191,
0
],
[
0,
0,
8.279999732971191
]
] | [
[
2.4630560874938965,
2.5975730419158936,
7.958951950073242
],
[
8.042017936706543,
2.326324939727783,
2.5741679668426514
],
[
2.495026111602783,
8.080750465393066,
2.357848882675171
],
[
4.089146137237549,
0.02483999915421009,
0.061535999178886414
],
... | [
true,
true,
true
] | Au33 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 33 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_0_mp-81_interstitials_FCC2_db111_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3121/MD_5617536114279664739553121.json | null | {"materials-project-id": "mp-81", "hash": "5617536114279664739553121544685539993219113254926906641737059522710691471491090057883606157395283458892818641980295244588299336253533146461028242630188076", "id": "MD_5617536114279664739553121"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1006353867206427165137656 | 10063538672064271651376566190936074546137695253367031493618314330524869964730477559614790436297071609691817319121561996743835111196677844243357685392000757 | 2025-04-16T16:28:19 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -50.546974 | [
[
-0.21418587863445282,
-0.2132239192724228,
0.44971153140068054
],
[
-0.298333078622818,
0.14972779154777527,
-0.07282658666372299
],
[
0.4147692024707794,
-0.6673029661178589,
-0.22703200578689575
],
[
0.009335819631814957,
-0.3788328170776367,
0.0655141... | [
[
1.3760850429534912,
1.3722009658813477,
0.26839300990104675
],
[
1.3722009658813477,
1.6231520175933838,
0.6194660067558289
],
[
0.26839300990104675,
0.6194660067558289,
2.221349000930786
]
] | true | null | null | null | null | null | 1.585518 | 0.619322 | null | CO_6551264202113568168238391 | 6551264202113568168238391260304334779213942770687074173532118058909940180763571759964216770416457383341903277174968956322646317136235692999053078105666961 | 7885145286558475146112301130648039291076039187742580548284598908888429804146028185335135703146348538185772344514621635894657810201686088875372995882099335 | [
[
2.9381139278411865,
-5.088962078094482,
0
],
[
2.9381139278411865,
5.088962078094482,
0
],
[
-2.927299976348877,
0,
9.757667541503906
]
] | [
[
1.582388997077942,
-0.7585669755935669,
3.4891231060028076
],
[
1.55410897731781,
-0.9131500124931335,
8.54585075378418
],
[
2.7698071002960205,
1.9292949438095093,
3.801867961883545
],
[
-0.008143999613821507,
-3.268950939178467,
8.571935653686523
],
... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T341_1_mp-1008634_elastic_B222_dist03_11_8"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3434/MD_8347049687157280079583434.json | null | {"materials-project-id": "mp-1008634", "hash": "8347049687157280079583434667263273816388137630326256401080207456507470855750258788840862477899526284023069142478620196051281972870714823401038867659050463", "id": "MD_8347049687157280079583434"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1006229719283302675228173 | 10062297192833026752281733028705915044959951079202059617107350048975768313243358810326315774982455884869780810377687023391533371825471065929231460064564572 | 2025-04-16T16:32:07 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -46.683327 | [
[
1.4359794855117798,
1.1400772333145142,
0.35761404037475586
],
[
1.6984527111053467,
1.1414951086044312,
0.04236719012260437
],
[
-0.5433124303817749,
-1.7494251728057861,
0.34148719906806946
],
[
-0.3118760883808136,
-1.953505516052246,
-0.0008342000073... | [
[
24.91925048828125,
33.2227783203125,
0.5571560263633728
],
[
33.2227783203125,
38.332183837890625,
-1.4828890562057495
],
[
0.5571560263633728,
-1.4828890562057495,
-4.041685104370117
]
] | true | null | null | null | null | null | 3.760297 | 2.235953 | null | CO_1407087143102662586303669 | 1407087143102662586303669094845631196293836326823096945271760930156463891475365637910878340956549703696857532007300523280182737281625465655654790405481353 | 12791586859087214994340592790777799810909771007712448957613557127341185753220473112233464201667557996611508078772829805698247026630152255284148821926876436 | [
[
2.9381139278411865,
-5.970396041870117,
0
],
[
2.9381139278411865,
4.207528114318848,
0
],
[
0,
0,
9.757667541503906
]
] | [
[
1.4636509418487549,
-0.6066960096359253,
3.555310010910034
],
[
1.4567010402679443,
-0.6776149868965149,
8.532631874084473
],
[
2.764069080352783,
1.7326240539550781,
3.669182062149048
],
[
2.7398569583892822,
1.6885260343551636,
8.62103271484375
],
... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_1_mp-1008634_elastic_B222_dist03_7_16"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3434/MD_8347049687157280079583434.json | null | {"materials-project-id": "mp-1008634", "hash": "8347049687157280079583434667263273816388137630326256401080207456507470855750258788840862477899526284023069142478620196051281972870714823401038867659050463", "id": "MD_8347049687157280079583434"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1006446153546664925213686 | 10064461535466649252136866219225471394023156439059828638023014883784870582838159341716926101094839974753056989975001463619791177754697085250015503432723928 | 2025-04-17T17:45:49 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -71.587608 | [
[
-0.10658294707536697,
-0.016659200191497803,
-0.17096154391765594
],
[
-0.2602902948856354,
-0.12269812822341919,
0.23377572000026703
],
[
-0.3428439199924469,
-0.31457215547561646,
-0.04972346872091293
],
[
-0.25808510184288025,
0.45580387115478516,
0.3... | [
[
-11.02592945098877,
-3.8548638820648193,
-4.595292091369629
],
[
-3.8548638820648193,
-17.200191497802734,
2.0426690578460693
],
[
-4.595292091369629,
2.0426690578460693,
-7.718735218048096
]
] | true | null | null | null | null | null | 1.087584 | 0.532346 | null | CO_4564786190739740602205565 | 4564786190739740602205565638778068271235678958922693066242365409784139544094572785832502260838837543242023297657100651259342750707433893978859937972016727 | 13001416457189726260675223849851043665312376772541848459010102616414244499399695618706464499471881667171447144252322048366790526035806436645882170624216160 | [
[
7.336431980133057,
0,
0
],
[
2.417275905609131,
5.442897796630859,
0
],
[
0,
0,
14.173531532287598
]
] | [
[
6.029684066772461,
1.5415589809417725,
4.562161922454834
],
[
6.077087879180908,
2.1774909496307373,
12.521705627441406
],
[
5.198207855224609,
4.265092849731445,
3.981614112854004
],
[
3.1244099140167236,
0.5160250067710876,
11.246825218200684
],
[
... | [
true,
true,
true
] | Au24 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter1_iter1a_5_sc_elastic_B222_dist03_2_341_17"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7394/MD_4239872089680469515317394.json | null | {"temperature": 341, "hash": "4239872089680469515317394083168472923064281028069384713387284089847697209551769898448782931946235807073613002187305245410958432283286745374659106491249032", "id": "MD_4239872089680469515317394"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1006497847556898453518337 | 10064978475568984535183378217370196044246742885139301943268755988961936758615074055040951594063056709566962014664923344896710373710447586985672560526461631 | 2025-04-16T17:48:04 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -93.373215 | [
[
0.27299946546554565,
0.38019296526908875,
0.2846631109714508
],
[
0.2802717387676239,
0.10412100702524185,
3.3559980392456055
],
[
3.0781829357147217,
0.19958074390888214,
-0.01627510040998459
],
[
-0.3501628339290619,
2.8909080028533936,
0.8014200925827... | [
[
81.27056884765625,
0.3068169951438904,
-2.1832048892974854
],
[
0.30681800842285156,
81.65402221679688,
-1.1334609985351562
],
[
-2.1832048892974854,
-1.1334609985351562,
82.08321380615234
]
] | true | null | null | null | null | null | 8.058096 | 3.120361 | null | CO_1244752868058699775906934 | 12447528680586997759069342187448000953107827226625107691383111941316110893732352924386890168001034355710876358546269525683144616659123890865962705837698769 | 12731967212122247385265470799833310995082128461389163245261232719522172077617817816504885743919872353311551772770526116424150234682408643191292012625215378 | [
[
8.279999732971191,
0,
0
],
[
0,
8.279999732971191,
0
],
[
0,
0,
8.279999732971191
]
] | [
[
0.038867998868227005,
0.07399199903011322,
0.05049699917435646
],
[
2.069930076599121,
2.037484884262085,
7.5130791664123535
],
[
7.450149059295654,
2.1273128986358643,
2.114269971847534
],
[
2.0970890522003174,
7.507657051086426,
1.898229956626892
],
... | [
true,
true,
true
] | Au33 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 33 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_0_mp-81_interstitials_FCC2_crowdion_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3121/MD_5617536114279664739553121.json | null | {"materials-project-id": "mp-81", "hash": "5617536114279664739553121544685539993219113254926906641737059522710691471491090057883606157395283458892818641980295244588299336253533146461028242630188076", "id": "MD_5617536114279664739553121"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4946837980750431360908244 | 4946837980750431360908244653520964784349007702549015191995610507506714186079815271009579540709473671404018917949284210458302005677854911063962468818666740 | 2025-04-16T16:44:56 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -72.375938 | [
[
-0.49771225452423096,
0.03137487918138504,
0.34238800406455994
],
[
-0.9027661681175232,
0.04543137177824974,
-0.011354840360581875
],
[
0.2279970645904541,
-0.699667751789093,
-0.6539193987846375
],
[
0.4226870536804199,
-0.47944769263267517,
-0.2101551... | [
[
-4.284306049346924,
-1.0018550157546997,
-1.3148009777069092
],
[
-1.0018550157546997,
-5.953697204589844,
0.30666300654411316
],
[
-1.3148009777069092,
0.30666300654411316,
1.820404052734375
]
] | true | null | null | null | null | null | 1.253806 | 0.718687 | null | CO_7639050280696391936597677 | 7639050280696391936597677069221150676551652014985757009170448866618025961620382498023948602403981033180837071322270553586772121253460046593049348610260927 | 1170215170986676141400478739748729966030264261833215928382046325161627268965982461497445138054405607060090689266231414810690748056219445375863804819119513 | [
[
2.9777660369873047,
-5.157642841339111,
0
],
[
2.9777660369873047,
5.157642841339111,
0
],
[
0,
0,
14.173531532287598
]
] | [
[
1.6107360124588013,
0.9960600137710571,
11.815354347229004
],
[
3.184921979904175,
3.4907360076904297,
4.790777206420898
],
[
2.97268009185791,
3.751539945602417,
11.91226577758789
],
[
3.036098003387451,
-1.4519840478897095,
4.821315765380859
],
[
... | [
true,
true,
true
] | Au23 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 23 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T341_5_sc_vacancies_Vac_0_16"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4948053861613047470461510 | 4948053861613047470461510622468174706014920344143404833360101902269492632354054445220682185470771535629970465803950929692792442336457965811367639511812132 | 2025-04-16T18:33:21 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -9.452744 | [
[
-0.09051711857318878,
0.02894951030611992,
-0.010035740211606026
],
[
-0.08382487297058105,
0.013548510149121284,
-0.016640309244394302
],
[
-0.0077712200582027435,
1.0141295194625854,
0.021546240895986557
],
[
-0.009897899813950062,
1.0218420028686523,
... | [
[
263.24176025390625,
-0.30118098855018616,
-0.022004999220371246
],
[
-0.30118098855018616,
315.4078369140625,
-0.0034290000330656767
],
[
-0.022004999220371246,
-0.0034290000330656767,
80.85743713378906
]
] | true | null | null | null | null | null | 1.029754 | 0.559741 | null | CO_8561372219573874587203663 | 8561372219573874587203663299396428332818658182756940625465616155593564729582655614718391687244785393717374485276108984904713453472728538343909554422940254 | 9042374694187077299142507842611227352178276655583731684100627997998838238926744074233482685129470871584057910442948880396679157616659650088531844429161406 | [
[
2.9381139278411865,
-3.5622730255126953,
0
],
[
2.9381139278411865,
3.5622730255126953,
0
],
[
0,
0,
9.757667541503906
]
] | [
[
1.6554590463638306,
-0.8291760087013245,
3.657118082046509
],
[
1.655830979347229,
-0.8299729824066162,
8.536092758178711
],
[
2.9368228912353516,
1.1163660287857056,
3.6612370014190674
],
[
2.9367780685424805,
1.1158419847488403,
8.539280891418457
],
... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T341_1_mp-1008634_elastic_B222_dist03_3_11"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3434/MD_8347049687157280079583434.json | null | {"materials-project-id": "mp-1008634", "hash": "8347049687157280079583434667263273816388137630326256401080207456507470855750258788840862477899526284023069142478620196051281972870714823401038867659050463", "id": "MD_8347049687157280079583434"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4951101699031819997783252 | 4951101699031819997783252390295659502197185839372931802509787410803265256826497981168981348379632399306040265314934945297757201633922991051235384694394462 | 2025-04-16T21:22:14 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -20.192732 | [
[
-1.0575498342514038,
-0.9107340574264526,
-1.0284736156463623
],
[
-0.9409096837043762,
1.023761510848999,
-0.26483020186424255
],
[
1.9210418462753296,
-2.1082258224487305,
-0.021738100796937943
],
[
-0.03939954936504364,
-2.3987350463867188,
-3.9606482... | [
[
180.13543701171875,
-2.5321478843688965,
-2.5585858821868896
],
[
-2.5321478843688965,
192.67161560058594,
15.222641944885254
],
[
-2.5585858821868896,
15.222641944885254,
197.3465576171875
]
] | true | null | null | null | null | null | 4.630574 | 2.467408 | null | CO_9233933135918006672647546 | 923393313591800667264754689250219051365968315130048245316191880760048351301535697183604098477768627343783725722406414654163420280182314881709197037980844 | 1172644450344272358390351773396000906424548837547355491688085140336390243852887581576719754128218175699335795266930117636311511169823747012683749036314980 | [
[
4.63265323638916,
0,
0
],
[
0,
6.618075847625732,
0
],
[
0,
0,
6.618075847625732
]
] | [
[
0.5143449902534485,
5.846004962921143,
6.5023322105407715
],
[
0.486952006816864,
0.06884100288152695,
4.158864974975586
],
[
0.572272002696991,
3.5539000034332275,
0.778033971786499
],
[
0.6425349712371826,
2.4894421100616455,
3.220150947570801
],
[... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter2_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_1_1364_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0068/MD_1264354947487208849710068.json | null | {"temperature": 1364, "hash": "12643549474872088497100687098404468152423376540179013958153119486947389457002573130933758159554339339877527278112410788782669771748101262606045573171084672", "id": "MD_1264354947487208849710068"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4957586683781181105235822 | 495758668378118110523582226547683661942773426830929335399648311644527919079997806383035304760970870738487802117349475599981697375393654096932287009520049 | 2025-04-16T16:56:48 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -98.023239 | [
[
0.01183835044503212,
-0.9577076435089111,
-0.14999881386756897
],
[
-0.052183300256729126,
-1.080431580543518,
-0.06914813071489334
],
[
0.01104041002690792,
0.8003038763999939,
0.08557692915201187
],
[
0.028560100123286247,
0.9294505715370178,
-0.180780... | [
[
26.72001075744629,
-0.12178800255060196,
0.018628999590873718
],
[
-0.12178800255060196,
39.53140640258789,
8.138117790222168
],
[
0.018628999590873718,
8.138117790222168,
30.339019775390625
]
] | true | null | null | null | null | null | 1.119051 | 0.941018 | null | CO_6658839114361649723525048 | 6658839114361649723525048717333367693049774948841072744506925549382739419692739968578758988391728385026385154203901037465766339891052712120070078640426509 | 4178631067650769948576246362990600608644952477617446716657437271198010968180747151646150657142491415162624063120354919546520966924754771775537308694781476 | [
[
8.342576026916504,
0,
0
],
[
0,
8.342576026916504,
2.5027730464935303
],
[
0,
0,
8.342576026916504
]
] | [
[
8.334756851196289,
0.31220701336860657,
0.11890900135040283
],
[
0.013807999901473522,
0.3207949995994568,
4.283636093139648
],
[
8.334197998046875,
4.030476093292236,
8.312609672546387
],
[
0.0045889997854828835,
4.015088081359863,
4.159886837005615
]... | [
true,
true,
true
] | Au32 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T341_0_mp-81_elastic_B222_dist03_8_15"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3121/MD_5617536114279664739553121.json | null | {"materials-project-id": "mp-81", "hash": "5617536114279664739553121544685539993219113254926906641737059522710691471491090057883606157395283458892818641980295244588299336253533146461028242630188076", "id": "MD_5617536114279664739553121"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4963320664544721871446010 | 4963320664544721871446010101997609136166789831647881489858718180721866593103670225299431466297083836541440778362161465225653951734558964929454584747946675 | 2025-04-16T20:03:41 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -28.386648 | [
[
-2.92673659324646,
0.003817389952018857,
0.8103022575378418
],
[
-2.9339709281921387,
-0.020832739770412445,
0.8254786729812622
],
[
-2.928823232650757,
0.0054807900451123714,
0.8249899744987488
],
[
-2.9250805377960205,
-0.020036030560731888,
0.81851732... | [
[
638.4287109375,
0.040667999535799026,
0.000981000019237399
],
[
0.040667999535799026,
116.38737487792969,
-0.005644999910145998
],
[
0.000981000019237399,
-0.005644999910145998,
422.3514099121094
]
] | true | null | null | null | null | null | 3.047956 | 2.813896 | null | CO_1893828800056525327788920 | 1893828800056525327788920506804068001531790520475619067309005192122465169412923087441505211154922898682292032947161488258705607153402838307393250958778077 | 12659919709474954493467834554157881002258655425834845420379434187328599333607384009999030605100051125812783559050976288440750307405918658652317001778092207 | [
[
7.502715110778809,
0,
0
],
[
0,
10.718164443969727,
0
],
[
0,
0,
5.516769886016846
]
] | [
[
3.103990077972412,
2.680095911026001,
1.007889986038208
],
[
3.104886054992676,
2.67775297164917,
3.7657690048217773
],
[
3.104077100753784,
8.040299415588379,
1.0082709789276123
],
[
3.1043920516967773,
8.038524627685547,
3.7662439346313477
],
[
... | [
true,
true,
true
] | Au32 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_3_j9Rw6C2osMGGmW84YS-gThlwm-YL_elastic_B222_dist03_1_11"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4968525404121997623242908 | 4968525404121997623242908368897274007624652467482112003726682541391204884785999780480380302051094392410526124708395188602073730218563576441956704932275420 | 2025-04-16T15:42:51 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -24.2195 | [
[
0.6312170028686523,
1.7143772840499878,
0.14809931814670563
],
[
-0.3797338604927063,
-0.09179878234863281,
-0.782118022441864
],
[
1.5260745286941528,
-2.7325847148895264,
-0.08597049117088318
],
[
2.392213821411133,
-1.1610321998596191,
-2.272984981536... | [
[
188.70921325683594,
-14.011271476745605,
-1.834568977355957
],
[
-14.011269569396973,
171.77603149414062,
-1.6914269924163818
],
[
-1.834568977355957,
-1.6914269924163818,
171.28846740722656
]
] | true | null | null | null | null | null | 6.1477 | 2.944827 | null | CO_1168007253874525740635473 | 11680072538745257406354730491532507027817470466344439140053767153696369248033695478582723504531412597049403161348527263558351627700331191549867540468938578 | 4225598174503307205249260795694500992953605314432179110098900822868703593766767974222554152139070985518595328987510156075204264409947691171089327941064564 | [
[
5.876226902008057,
0,
0
],
[
-2.93811297416687,
5.088963031768799,
0
],
[
0,
0,
6.8303680419921875
]
] | [
[
3.86511492729187,
0.25378701090812683,
3.932081937789917
],
[
3.9113590717315674,
0.31243398785591125,
0.7292919754981995
],
[
3.117093086242676,
4.203779220581055,
4.103545188903809
],
[
1.2409449815750122,
3.503859043121338,
2.3032419681549072
],
[... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter2_1_mp-1008634_elastic_B222_dist03_5_1364_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/8983/MD_3474865697109990861328983.json | null | {"materials-project-id": "mp-1008634", "temperature": 1364, "hash": "3474865697109990861328983416856956588497934730647859519997895372337051399827241431237928095237444732176955785950333454939731624013847621035301584984305260", "id": "MD_3474865697109990861328983"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4932782251325778318919225 | 4932782251325778318919225933351522705932625206824471906555850252459808508802775734284987910152828360174352038045044327220937772427713622691963515591565682 | 2025-04-16T18:43:26 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -90.488838 | [
[
-0.04564039036631584,
-1.4149123430252075,
-0.24838173389434814
],
[
-0.5734242796897888,
-2.4310362339019775,
0.6910094022750854
],
[
-0.29382234811782837,
1.7905443906784058,
0.5870252847671509
],
[
0.46815910935401917,
3.910620927810669,
-2.6397516727... | [
[
63.58984375,
-0.9812610149383545,
-0.22320599853992462
],
[
-0.9812610149383545,
72.5751724243164,
-23.32530403137207
],
[
-0.22320599853992462,
-23.32530403137207,
75.01238250732422
]
] | true | null | null | null | null | null | 4.792596 | 2.371162 | null | CO_3487513952258464908312303 | 348751395225846490831230367039164444852952961036355303006352394876965496764083728495289327872574294504559563830737092308040557643560079009769684014887635 | 1244344893447375100510701901485624251470008713957967410072308762929846197281820857434779947252035745788515385649192277183413557017729951636584297129175460 | [
[
8.342576026916504,
0,
0
],
[
0,
8.342576026916504,
-2.5027730464935303
],
[
0,
0,
8.342576026916504
]
] | [
[
8.285832405090332,
0.422435998916626,
8.2147216796875
],
[
0.13851499557495117,
0.43845000863075256,
3.9502899646759033
],
[
8.313131332397461,
3.9915530681610107,
0.006748999934643507
],
[
0.0037980000488460064,
3.9125969409942627,
4.332180023193359
]... | [
true,
true,
true
] | Au32 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_0_mp-81_elastic_B222_dist03_9_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3121/MD_5617536114279664739553121.json | null | {"materials-project-id": "mp-81", "hash": "5617536114279664739553121544685539993219113254926906641737059522710691471491090057883606157395283458892818641980295244588299336253533146461028242630188076", "id": "MD_5617536114279664739553121"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4945296893415921995888773 | 4945296893415921995888773249933160177316958010601975157336107825221635060689356778635773779215941411947244868346639527734827579440252477168956758284749919 | 2025-04-16T20:15:15 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -47.018105 | [
[
-0.7818179726600647,
-0.026852669194340706,
0.13839566707611084
],
[
0.16693520545959473,
-0.26083505153656006,
-0.032917529344558716
],
[
-0.04817157983779907,
-0.0160886999219656,
-0.08752086013555527
],
[
-0.2281307429075241,
-0.5070502758026123,
-0.1... | [
[
-4.861087799072266,
-1.979727029800415,
-0.25322800874710083
],
[
-1.979727029800415,
-4.473697185516357,
0.42489901185035706
],
[
-0.25322800874710083,
0.42489901185035706,
-4.153775215148926
]
] | true | null | null | null | null | null | 1.281969 | 0.61352 | null | CO_7429955538105734659488928 | 7429955538105734659488928701183603561284105922422857787877779395540809657854176475908284959925025690072157465844845233412028068468249013819103232112825251 | 6952298378435463746601498760070397785316247294051895429382454291329029402595658242271394341127424155157203355855133403095631098135700588587002287478847267 | [
[
2.9381139278411865,
-5.088962078094482,
0
],
[
2.9381139278411865,
5.088962078094482,
0
],
[
0,
0,
9.757667541503906
]
] | [
[
1.6422560214996338,
-0.689598023891449,
8.525033950805664
],
[
3.0325100421905518,
1.7066500186920166,
3.7900590896606445
],
[
2.891442060470581,
1.9503259658813477,
8.654787063598633
],
[
3.07893705368042,
-3.06083607673645,
3.6771059036254883
],
[
... | [
true,
true,
true
] | Au15 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 15 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T341_1_mp-1008634_vacancies_Vac_0_13"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3434/MD_8347049687157280079583434.json | null | {"materials-project-id": "mp-1008634", "hash": "8347049687157280079583434667263273816388137630326256401080207456507470855750258788840862477899526284023069142478620196051281972870714823401038867659050463", "id": "MD_8347049687157280079583434"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4972234211456299787121357 | 4972234211456299787121357063936891786464577682234111068581544122467358128358859987218400170133397673488017144098909654684160690294562770706150688531537101 | 2025-04-16T16:45:25 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -90.79126 | [
[
0.81396484375,
0.002389450091868639,
-2.285006046295166
],
[
-0.7617304921150208,
0.09632814675569534,
3.2966325283050537
],
[
0.16828839480876923,
-0.4140660762786865,
-1.4255783557891846
],
[
-0.1348247528076172,
0.1929008960723877,
1.3259658813476562
... | [
[
72.59439086914062,
-0.9774429798126221,
-18.547992706298828
],
[
-0.9774429798126221,
66.259033203125,
0.28411000967025757
],
[
-18.547992706298828,
0.28411000967025757,
70.71190643310547
]
] | true | null | null | null | null | null | 4.007311 | 2.295191 | null | CO_3501967850128913688412436 | 3501967850128913688412436463830203000384484847723244237297632424579498937454586120127184893828224964760604032173175935296397678451457788162513234610978330 | 4891212024991322515997727342792177067406425120327371471613254953044654004724288857976708985265881641698925494193548128277969225812142219440386623599542096 | [
[
8.342576026916504,
0,
0
],
[
0,
8.342576026916504,
0
],
[
-2.5027730464935303,
0,
8.342576026916504
]
] | [
[
8.12578010559082,
0.011890999972820282,
0.5046830177307129
],
[
0.12532199919223785,
8.290234565734863,
3.859550952911377
],
[
8.1268310546875,
4.283362865447998,
0.4125269949436188
],
[
0.058090001344680786,
4.161325931549072,
4.086063861846924
],
[... | [
true,
true,
true
] | Au32 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_0_mp-81_elastic_B222_dist03_11_17"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3121/MD_5617536114279664739553121.json | null | {"materials-project-id": "mp-81", "hash": "5617536114279664739553121544685539993219113254926906641737059522710691471491090057883606157395283458892818641980295244588299336253533146461028242630188076", "id": "MD_5617536114279664739553121"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1008740790592315997720275 | 10087407905923159977202756067954608637239805274931058605723278469259656188653715774979146854159382977387694442461740283033616904109475127176046824899189321 | 2025-04-16T21:29:37 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -96.083893 | [
[
0.7678290605545044,
-1.3347382545471191,
-0.19656388461589813
],
[
-0.04030381143093109,
0.10483665764331818,
-0.11889778822660446
],
[
-1.234244704246521,
0.6207760572433472,
0.03451851010322571
],
[
0.4718146324157715,
-0.27701815962791443,
-0.35690638... | [
[
72.63612365722656,
0.9210469722747803,
3.103667974472046
],
[
0.9210469722747803,
69.15252685546875,
6.196765899658203
],
[
3.103667974472046,
6.196765899658203,
74.1557846069336
]
] | true | null | null | null | null | null | 7.416781 | 2.057078 | null | CO_4779139805365774181695107 | 4779139805365774181695107817734623983229936470420458058980311357131658420602487458640490646472406058465794290463566175208060886890570226450405598774479739 | 9771112774440164484207199374183407913309466593832755085379260915799129394686343299500818170840300593881106707303748002851725421215648111737602666959665912 | [
[
8.279999732971191,
0,
0
],
[
0,
8.279999732971191,
0
],
[
0,
0,
8.279999732971191
]
] | [
[
2.277029037475586,
2.703641891479492,
8.249505043029785
],
[
0.0796549990773201,
1.8638859987258911,
1.888685941696167
],
[
2.243273973464966,
0.007571000140160322,
2.538170099258423
],
[
4.238627910614014,
0.13126300275325775,
0.12320300191640854
],
... | [
true,
true,
true
] | Au33 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 33 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_0_mp-81_interstitials_FCC2_db100_1"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3121/MD_5617536114279664739553121.json | null | {"materials-project-id": "mp-81", "hash": "5617536114279664739553121544685539993219113254926906641737059522710691471491090057883606157395283458892818641980295244588299336253533146461028242630188076", "id": "MD_5617536114279664739553121"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1007534228112538375553874 | 10075342281125383755538744280314382148807013094966938178441917392265398941516424645077465358064341345341687658167559553213685728752985487342341177553973724 | 2025-04-16T18:30:27 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -45.78307 | [
[
-1.9309262037277222,
0.7238864302635193,
-0.4463076889514923
],
[
-0.39865410327911377,
0.15058383345603943,
0.07351347804069519
],
[
-3.841331958770752,
0.17361624538898468,
0.8616793155670166
],
[
-2.73895263671875,
0.6924624443054199,
-0.5910367965698... | [
[
34.22064208984375,
-6.497716903686523,
-0.9664139747619629
],
[
-6.497716903686523,
34.204341888427734,
-0.451090008020401
],
[
-0.9664139747619629,
-0.451090008020401,
32.6091423034668
]
] | true | null | null | null | null | null | 3.940617 | 2.286352 | null | CO_1324137337755392283602159 | 13241373377553922836021599576170871790959041886235105946163682972728363775053976684267013338077748173692326983945437142904213096531622866735975657142199335 | 12000257428212317885779197180305013270901944486563898828220040386356742869846013549251996663188217527024572179995784851600773558450419528270059904335474414 | [
[
6.618075847625732,
-1.985422968864441,
0
],
[
0,
6.618075847625732,
0
],
[
0,
0,
6.618075847625732
]
] | [
[
0.3020800054073334,
6.26979398727417,
0.05333299934864044
],
[
0.22645899653434753,
6.323596954345703,
3.305742025375366
],
[
0.5875009894371033,
3.4126060009002686,
6.404112815856934
],
[
0.4269520044326782,
3.2934799194335938,
3.4719159603118896
],
... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_7_12"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1007857364997559092833666 | 10078573649975590928336661991180256530667409104845295420035566507573985804842830469602077757478796133069542976388522146292600952749260885460990499023340868 | 2025-04-16T21:56:50 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -68.233093 | [
[
0.200882688164711,
-0.2870171368122101,
0.46972671151161194
],
[
-0.5680404901504517,
-0.43848350644111633,
0.010393260046839714
],
[
0.12323643267154694,
0.5851992964744568,
0.9493557214736938
],
[
0.6923450827598572,
1.3665016889572144,
-1.383663773536... | [
[
272.6419677734375,
1.5158740282058716,
-8.048206329345703
],
[
1.5158740282058716,
243.32237243652344,
6.673757076263428
],
[
-8.048206329345703,
6.673757076263428,
240.97091674804688
]
] | true | null | null | null | null | null | 2.488907 | 1.09849 | null | CO_7205644201497235384762639 | 7205644201497235384762639580591212867097185110775427573654888915824267465334930152605246493921121628451250685484287490547845265826213747637883286162698976 | 8567560893919053416462733135219290921620914571581931212522720581335954333494109833107296018468798283664333757299835482170856699980765846354476120369111324 | [
[
10.718164443969727,
0,
0
],
[
0,
7.502715110778809,
0
],
[
0,
0,
5.516769886016846
]
] | [
[
2.352540969848633,
2.9452579021453857,
1.9961049556732178
],
[
2.258660078048706,
2.846590042114258,
4.911684989929199
],
[
1.132051944732666,
1.0403339862823486,
3.394987106323242
],
[
4.236332893371582,
1.8376250267028809,
3.515136957168579
],
[
... | [
true,
true,
true
] | Au32 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter1_iter1a_3_j9Rw6C2osMGGmW84YS-gThlwm-YL_elastic_B222_dist03_3_341_4",
"Au_iter_all_Au_iter1_iter1a_3_j9Rw6C2osMGGmW84YS-gThlwm-YL_elastic_B222_dist03_3_341_18"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7394/MD_4239872089680469515317394.json | null | {"temperature": 341, "hash": "4239872089680469515317394083168472923064281028069384713387284089847697209551769898448782931946235807073613002187305245410958432283286745374659106491249032", "id": "MD_4239872089680469515317394"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1007810292549976945715098 | 10078102925499769457150981370106164268255408643211550250279497447371748307910410215958834414335445835819206875797382163265089935615640742697700383293278801 | 2025-04-16T16:56:02 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -14.597047 | [
[
-0.01570180058479309,
0.008632229641079903,
0.5516422986984253
],
[
0.00428164005279541,
0.013080550357699394,
0.8099584579467773
],
[
0.0184013694524765,
0.012004050426185131,
0.5827249884605408
],
[
-0.008396330289542675,
0.039243098348379135,
0.784034... | [
[
290.83929443359375,
0.05301700159907341,
0.0033390000462532043
],
[
0.05301700159907341,
290.9880676269531,
-0.00267699989490211
],
[
0.0033390000462532043,
-0.00267699989490211,
433.0808410644531
]
] | true | null | null | null | null | null | 1.625537 | 0.997128 | null | CO_1252944645686144782003270 | 12529446456861447820032702483254693168015706672192536758346417953505393809358251161900944669450120579041295207783847708479485396779204366001625243051427930 | 10242421807451225426858793551613495034053253831228750717517945789727957567788050656832955013950951081681925980007316913955076576398466368399588094946047652 | [
[
2.9777660369873047,
-5.157641887664795,
0
],
[
2.9777660369873047,
5.157641887664795,
0
],
[
0,
0,
9.92147159576416
]
] | [
[
1.4874080419540405,
0.8594139814376831,
5.05811882019043
],
[
1.4877209663391113,
0.8656359910964966,
1.7475329637527466
],
[
2.979811906814575,
3.4447851181030273,
5.0634307861328125
],
[
2.971487045288086,
3.442249059677124,
1.7454370260238647
],
[... | [
true,
true,
true
] | Au24 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T341_5_sc_elastic_B222_dist03_5_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1008150269458255269609141 | 10081502694582552696091414264751410784678540641808638029161524837815889082005445492549120328534498074532833968936991889175961768048218359012755098305407491 | 2025-04-16T17:32:57 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -99.477989 | [
[
-0.36053362488746643,
-0.00885870959609747,
0.37419041991233826
],
[
-0.515591025352478,
1.7194722890853882,
-0.21454469859600067
],
[
0.362787127494812,
0.09275112301111221,
0.6199471950531006
],
[
-0.12140896171331406,
0.45608997344970703,
-0.401426285... | [
[
1.1752849817276,
0.7424179911613464,
-1.702478051185608
],
[
0.7424169778823853,
47.695831298828125,
-21.226829528808594
],
[
-1.702478051185608,
-21.226829528808594,
5.091329097747803
]
] | true | null | null | null | null | null | 1.807885 | 0.654746 | null | CO_7148382562476134790432476 | 7148382562476134790432476660262942502800763882704870636212756532040280408868339920892475718577964226657688574551799499698561045290490683255626964980904910 | 1434266209409807857638961412678277346487490595868582528553805529433433420316898476419661462711371242108661553740889690345702186953479940256989471131055050 | [
[
8.342576026916504,
0,
0
],
[
0,
8.709904670715332,
0
],
[
0,
-2.3972220420837402,
7.990738868713379
]
] | [
[
8.253437042236328,
0.15164600312709808,
7.256450176239014
],
[
8.338274002075195,
1.3075510263442993,
3.4771690368652344
],
[
8.251470565795898,
6.277163028717041,
1.1518479585647583
],
[
0.20120500028133392,
5.143951892852783,
5.506895065307617
],
[... | [
true,
true,
true
] | Au32 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter2_0_mp-81_elastic_B222_dist03_9_341_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/2085/MD_4829492762750032939402085.json | null | {"materials-project-id": "mp-81", "temperature": 341, "hash": "482949276275003293940208529220237326893734231569985476553310251597871793863406526409831559324631401604467001956966424886085941361044914113642269583223314", "id": "MD_4829492762750032939402085"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1009129766963656677912297 | 10091297669636566779122975123366790659382420504799692673649318444027334231543226287054385053066806115841078598787201368141921492639278466664145787898679663 | 2025-04-17T18:16:17 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -87.659294 | [
[
1.591909408569336,
0.6061862707138062,
-0.8563035130500793
],
[
0.19829529523849487,
0.2144136130809784,
-0.354287326335907
],
[
0.436985582113266,
-0.07239054888486862,
-0.5398910641670227
],
[
-0.3036677837371826,
0.7338930368423462,
-0.228536769747734... | [
[
-15.499930381774902,
-4.81385612487793,
-4.074179172515869
],
[
-4.81385612487793,
-13.098084449768066,
2.685914993286133
],
[
-4.074179172515869,
2.685914993286133,
-18.624244689941406
]
] | true | null | null | null | null | null | 4.167538 | 1.326429 | null | CO_8542293582115683788503780 | 8542293582115683788503780047823520106050667833341953645755448197927829614036677357911903638359306892187858455807674532949957229902171527752395673535745402 | 4165906952184706108635445466446981950933004995931080222695663585446907784572598772026784472370326876016195385807732759836399990360818372924837249423379136 | [
[
13.933612823486328,
0,
0
],
[
0,
10.718164443969727,
0
],
[
0,
0,
5.516769886016846
]
] | [
[
0.7132629752159119,
4.586367130279541,
1.062927007675171
],
[
13.487988471984863,
1.9926890134811401,
5.160678863525391
],
[
3.6137099266052246,
9.169132232666016,
0.5979300141334534
],
[
2.7251501083374023,
0.4636000096797943,
2.226006031036377
],
[... | [
true,
true,
true
] | Au32 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter1_iter1a_3_j9Rw6C2osMGGmW84YS-gThlwm-YL_elastic_B222_dist03_0_1364_1",
"Au_iter_all_Au_iter1_iter1a_3_j9Rw6C2osMGGmW84YS-gThlwm-YL_elastic_B222_dist03_0_1364_15",
"Au_iter_all_Au_iter1_iter1a_3_j9Rw6C2osMGGmW84YS-gThlwm-YL_elastic_B222_dist03_0_1364_16",
"Au_iter_all_Au_iter1_iter1a_3_j9Rw... | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0068/MD_1264354947487208849710068.json | null | {"temperature": 1364, "hash": "12643549474872088497100687098404468152423376540179013958153119486947389457002573130933758159554339339877527278112410788782669771748101262606045573171084672", "id": "MD_1264354947487208849710068"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1006640938342740569548941 | 10066409383427405695489413723969301173877709130656136216561367919375766786284159506158513690886158834779706500136173918074917253804133605469651104900645473 | 2025-04-16T21:43:25 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -95.288139 | [
[
-0.07266678661108017,
0.06096547096967697,
-0.04165627062320709
],
[
0.19515569508075714,
1.1154896020889282,
0.16338324546813965
],
[
0.7942479848861694,
2.467686891555786,
0.5719489455223083
],
[
-0.808822751045227,
0.29309648275375366,
0.0212903395295... | [
[
13.92872428894043,
1.1186180114746094,
0.630981981754303
],
[
1.1186189651489258,
17.41189956665039,
3.6786038875579834
],
[
0.630981981754303,
3.6786038875579834,
4.215539932250977
]
] | true | null | null | null | null | null | 2.6547 | 1.12222 | null | CO_1013071274552952563583121 | 1013071274552952563583121947038681498196125684711058361098864432189126055243897346250830871684726835372987654041136389052842665368922576256684246866411717 | 4936497978831804451358850470748172068537928222928705348506177668355849405528117368133016850438210593556418636343463205882210902087149032406065976043356559 | [
[
10.718164443969727,
0,
0
],
[
0,
10.718164443969727,
3.215449094772339
],
[
0,
0,
5.516769886016846
]
] | [
[
2.677018880844116,
2.773772954940796,
1.2586899995803833
],
[
3.0090010166168213,
2.4031870365142822,
3.97857403755188
],
[
2.568742036819458,
7.717545032501221,
7.2020368576049805
],
[
2.730768918991089,
8.170042037963867,
4.447597980499268
],
[
... | [
true,
true,
true
] | Au32 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_3_j9Rw6C2osMGGmW84YS-gThlwm-YL_elastic_B222_dist03_8_10"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1006960907319379365559130 | 10069609073193793655591307410758038172818763704943699169480561897099933998116448737431239893511280509084148317308732356692598532153870978863006380061115714 | 2025-04-16T16:08:59 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -92.758873 | [
[
0.03168971836566925,
1.1222563982009888,
-0.013109980151057243
],
[
0.5077782273292542,
-0.2180042266845703,
-0.2447996437549591
],
[
0.8942133784294128,
-0.6706775426864624,
-0.026370149105787277
],
[
0.33685383200645447,
0.5324581861495972,
-0.42027643... | [
[
1.4886850118637085,
0.6323360204696655,
-0.5033400058746338
],
[
0.6323360204696655,
-0.5705270171165466,
-0.5745570063591003
],
[
-0.503341019153595,
-0.5745570063591003,
-5.2911529541015625
]
] | true | null | null | null | null | null | 2.368124 | 0.93478 | null | CO_1938308335598456159300155 | 1938308335598456159300155249431681154443424998221051803931270159504661949485402215195588172955358129434356730438775153104208747192679374134464853657324468 | 8431202868233162587171736999078555192185769899611590721592790905631721898255900868855739117123381729521370642194807759630568603319818781684353285810261252 | [
[
10.718164443969727,
0,
0
],
[
0,
10.718164443969727,
0
],
[
0,
0,
5.516769886016846
]
] | [
[
2.7808899879455566,
2.827899932861328,
4.001259803771973
],
[
3.0276200771331787,
7.65574312210083,
1.5788049697875977
],
[
2.6473429203033447,
8.407319068908691,
4.316319942474365
],
[
7.916553974151611,
2.8797221183776855,
1.3864070177078247
],
[
... | [
true,
true,
true
] | Au31 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 31 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_3_j9Rw6C2osMGGmW84YS-gThlwm-YL_vacancies_Vac_0_18"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1007158962164062867427479 | 10071589621640628674274798282116956472528355181473715977534024304964221803741567942954568201785402254736947280640549751640297516012124692083113819925669737 | 2025-04-16T16:56:11 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -47.857475 | [
[
-0.47007110714912415,
-0.6415680050849915,
0.0441899411380291
],
[
-0.4480874538421631,
-0.6874060034751892,
-0.012746320106089115
],
[
0.7969430088996887,
0.5306029915809631,
0.03983850032091141
],
[
0.8624558448791504,
0.5471998453140259,
-0.0132358502... | [
[
15.39457893371582,
28.788223266601562,
0.05990099906921387
],
[
28.788223266601562,
35.37107849121094,
-0.05075199902057648
],
[
0.05990099906921387,
-0.05075199902057648,
-3.123034954071045
]
] | true | null | null | null | null | null | 1.105335 | 0.936535 | null | CO_2468704600306603916557859 | 2468704600306603916557859129238084518233834719178015132421998129351453541036982755248518259653504848017071664403511237478391921699183959464629532255968037 | 11171880655150644616409176143994516745198572859989243748629816347730716730500867358029516525405159215393033231250923700414347485764112203831717560071526296 | [
[
2.9381139278411865,
-5.970396041870117,
0
],
[
2.9381139278411865,
4.207528114318848,
0
],
[
0,
0,
9.757667541503906
]
] | [
[
1.5114790201187134,
-0.6295599937438965,
3.648616075515747
],
[
1.5122790336608887,
-0.6360840201377869,
8.53750991821289
],
[
2.7712440490722656,
1.5795209407806396,
3.6577999591827393
],
[
2.76692795753479,
1.5747400522232056,
8.547272682189941
],
... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T341_1_mp-1008634_elastic_B222_dist03_7_15"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3434/MD_8347049687157280079583434.json | null | {"materials-project-id": "mp-1008634", "hash": "8347049687157280079583434667263273816388137630326256401080207456507470855750258788840862477899526284023069142478620196051281972870714823401038867659050463", "id": "MD_8347049687157280079583434"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4991147691630979469507332 | 499114769163097946950733283734473280986944654958591986754672110957155542344674962741778920298944737376782610589506358848549323522054551081247041272697132 | 2025-04-16T17:39:34 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -18.50032 | [
[
0.2084079384803772,
3.329119920730591,
-2.2267067432403564
],
[
-2.4891750812530518,
2.6847856044769287,
0.16303546726703644
],
[
0.409868448972702,
1.0796362161636353,
-1.2141956090927124
],
[
-0.8649675250053406,
2.1027026176452637,
2.915710687637329
... | [
[
161.05154418945312,
1.1727490425109863,
2.2441089153289795
],
[
1.1727490425109863,
236.3238525390625,
-3.3515539169311523
],
[
2.2441089153289795,
-3.3515539169311523,
190.91827392578125
]
] | true | null | null | null | null | null | 5.353706 | 2.857566 | null | CO_4133350775604748461334925 | 4133350775604748461334925415643880017106074726447666272403459979074002513047013867960195357395201145179493044435719267707277203191325172878937856028374496 | 7177863659070074107589849461213952272453792724967227343553506372567571037012280236763758901813917068511238814422779234324242131481703083635299316237154338 | [
[
5.48884916305542,
0,
0
],
[
1.541282057762146,
3.813683032989502,
0
],
[
0,
0,
9.757667541503906
]
] | [
[
5.490274906158447,
1.250391960144043,
3.8442869186401367
],
[
1.5217119455337524,
0.732932984828949,
1.270292043685913
],
[
5.468707084655762,
3.485759973526001,
4.985895156860352
],
[
5.7609782218933105,
1.1321380138397217,
8.603120803833008
],
[
... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter1_iter1a_1_mp-1008634_elastic_B222_dist03_1_1364_17",
"Au_iter_all_Au_iter1_iter1a_1_mp-1008634_elastic_B222_dist03_1_1364_18"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/8983/MD_3474865697109990861328983.json | null | {"materials-project-id": "mp-1008634", "temperature": 1364, "hash": "3474865697109990861328983416856956588497934730647859519997895372337051399827241431237928095237444732176955785950333454939731624013847621035301584984305260", "id": "MD_3474865697109990861328983"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4991496469783434323930264 | 4991496469783434323930264456910428992431543936816170456466238116879125941890557250316345581234121733683716443768346523238952480433706120630455350419883838 | 2025-04-16T18:04:10 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -48.553448 | [
[
-1.9914556741714478,
-2.931118965148926,
-0.29925569891929626
],
[
-6.016178607940674,
1.5299404859542847,
-0.16115379333496094
],
[
-1.3246548175811768,
-4.0130720138549805,
-0.5903639197349548
],
[
0.38388296961784363,
0.02404489926993847,
0.0267432499... | [
[
352.8191833496094,
1.5185719728469849,
3.083132028579712
],
[
1.5185719728469849,
349.7225341796875,
0.9270039796829224
],
[
3.083132028579712,
0.9270039796829224,
354.61480712890625
]
] | true | null | null | null | null | null | 6.264962 | 3.525412 | null | CO_8809533776122660828431081 | 8809533776122660828431081306128979837528586038954606859322170694308505062116066338291179431702525794922267024976215876367611240631111029877311776881950636 | 5029408907355723738585132916656127201996864161172150410767487019123160043535070800008957437819937170331078998586223202125478861281570474441943199263444237 | [
[
8.342576026916504,
0,
0
],
[
0,
8.342576026916504,
0
],
[
0,
0,
5.839803218841553
]
] | [
[
8.162520408630371,
0.03684300184249878,
0.919638991355896
],
[
0.01742199994623661,
8.322006225585938,
3.9432060718536377
],
[
0.13290800154209137,
4.353403091430664,
0.9405040144920349
],
[
0.03276599943637848,
4.120298862457275,
3.881531000137329
],
... | [
true,
true,
true
] | Au32 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter2_0_mp-81_elastic_B222_dist03_5_1364_1"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0155/MD_5802351884950743403240155.json | null | {"materials-project-id": "mp-81", "temperature": 1364, "hash": "5802351884950743403240155101175209785379148482706010861903977928767624219323869704902217997391434823531523222691809333538316022814633059297218361687402580", "id": "MD_5802351884950743403240155"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4988435803710881424478615 | 498843580371088142447861597403534589416641252512728849447809201049935377185920781498591253907811344920961309722328257509936877364293224372482548236595754 | 2025-04-16T15:43:19 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -97.993134 | [
[
-0.12492260336875916,
0.15898868441581726,
-0.04346444830298424
],
[
-0.23678624629974365,
0.20645174384117126,
0.11258918046951294
],
[
0.28985071182250977,
-0.3235854506492615,
0.35728251934051514
],
[
-0.2643205225467682,
0.11890366673469543,
0.017512... | [
[
-6.193161964416504,
1.579503059387207,
0.6687870025634766
],
[
1.579503059387207,
-1.564663052558899,
0.7651619911193848
],
[
0.6687870025634766,
0.7651619911193848,
1.597046971321106
]
] | true | null | null | null | null | null | 1.956277 | 0.565362 | null | CO_3661611734492900677909176 | 3661611734492900677909176582125961910666206144695678657158795827192871220498496173168774398821220913174145812669144742807609031754368846596376288721671626 | 8598366595537194175373947915537445922567423778815249452279527818239202563335442959580763324814729445128385811059696520072157978649760853628469491382610142 | [
[
10.718164443969727,
3.215449094772339,
0
],
[
0,
10.718164443969727,
0
],
[
0,
0,
5.516769886016846
]
] | [
[
2.654670000076294,
2.723257064819336,
1.3251270055770874
],
[
2.816222906112671,
2.5364649295806885,
4.053854942321777
],
[
2.5900180339813232,
8.171491622924805,
1.5120090246200562
],
[
2.692913055419922,
7.982787132263184,
4.322356224060059
],
[
... | [
true,
true,
true
] | Au32 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T341_3_j9Rw6C2osMGGmW84YS-gThlwm-YL_elastic_B222_dist03_6_9"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4992148649370428947640278 | 4992148649370428947640278079434317250942793411800496790910545490660006287798098318849646907237741244792672378280681038994149986461770970506279361433053800 | 2025-04-16T15:43:17 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -93.83741 | [
[
-0.23623916506767273,
-0.1307934671640396,
0.14670823514461517
],
[
0.21042615175247192,
-0.22158296406269073,
-0.52506422996521
],
[
0.8165448307991028,
-0.4255535304546356,
0.18942761421203613
],
[
0.24742469191551208,
0.26206666231155396,
-0.318691164... | [
[
-5.112359046936035,
0.050863999873399734,
-0.4312160015106201
],
[
0.050863999873399734,
-6.361844062805176,
-1.6065950393676758
],
[
-0.4312160015106201,
-1.6065950393676758,
-4.797916889190674
]
] | true | null | null | null | null | null | 1.225944 | 0.62162 | null | CO_1068931868770314748585337 | 10689318687703147485853372241035529080996709212494640195256148217196662814338788655798581811077167713840219621797268792706983240741050039881679254522260322 | 9914063940092963858580243718561700495128088443672363649587190604866480548332901027732765626136454376701223652989590739927167329376413002997043203785617295 | [
[
10.718164443969727,
0,
0
],
[
0,
10.718164443969727,
0
],
[
0,
0,
5.516769886016846
]
] | [
[
2.7366509437561035,
2.814703941345215,
4.135216236114502
],
[
2.8723039627075195,
7.894498825073242,
1.5343979597091675
],
[
2.659691095352173,
8.24360179901123,
4.229952812194824
],
[
7.9925689697265625,
2.7695820331573486,
1.392287015914917
],
[
... | [
true,
true,
true
] | Au31 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 31 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T341_3_j9Rw6C2osMGGmW84YS-gThlwm-YL_vacancies_Vac_0_18"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4997217315975224997475001 | 4997217315975224997475001670066128542575601015216887972248619370475734118640575382945727507946156432237748206963270872166402955983331545743310709214195790 | 2025-04-16T15:45:48 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -90.412277 | [
[
0.30219000577926636,
-0.8453174829483032,
0.5449709296226501
],
[
0.510912299156189,
-0.3140490651130676,
-0.9516173601150513
],
[
0.9301153421401978,
-0.6587193608283997,
0.0008510000188834965
],
[
0.1304338127374649,
0.14484861493110657,
0.069501578807... | [
[
-20.848562240600586,
-3.943824052810669,
0.5385389924049377
],
[
-3.943824052810669,
-21.396886825561523,
-0.12842799723148346
],
[
0.5385389924049377,
-0.12842799723148346,
-10.27742862701416
]
] | true | null | null | null | null | null | 4.302719 | 1.13001 | null | CO_5525550627909290742403882 | 5525550627909290742403882126492205269450456493699887868599308517952417694970149764371957187811042566315928921615311557245396755437756170984487591087159621 | 3903405998414932985699210008690700895613307835418798577909615508633116599184531529601065592137234100308144300088502755868792065514846625827819048233061588 | [
[
8.342576026916504,
0,
0
],
[
0,
8.342576026916504,
0
],
[
0,
0,
10.845349311828613
]
] | [
[
0.624908983707428,
7.445888996124268,
7.086136817932129
],
[
5.6646552085876465,
6.534684181213379,
3.6309831142425537
],
[
0.20221200585365295,
2.226957082748413,
8.243535995483398
],
[
3.3683409690856934,
2.999608039855957,
3.9991679191589355
],
[
... | [
true,
true,
true
] | Au32 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter2_0_mp-81_elastic_B222_dist03_4_1364_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0155/MD_5802351884950743403240155.json | null | {"materials-project-id": "mp-81", "temperature": 1364, "hash": "5802351884950743403240155101175209785379148482706010861903977928767624219323869704902217997391434823531523222691809333538316022814633059297218361687402580", "id": "MD_5802351884950743403240155"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4997810861310952359571070 | 4997810861310952359571070135401753127424769090399119794882422004823091359519208000417240783107150022407379723595019533380379009053564451762279048803381048 | 2025-04-16T16:07:46 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -84.860237 | [
[
1.0619603395462036,
0.5353032350540161,
1.0882256031036377
],
[
-0.13564744591712952,
-0.3748520612716675,
0.8169321417808533
],
[
0.5450940132141113,
-0.16118326783180237,
-0.17174844443798065
],
[
-1.227311372756958,
1.0052762031555176,
0.4305556714534... | [
[
102.53673553466797,
0.1200530007481575,
-1.029129981994629
],
[
0.1200530007481575,
101.60169219970703,
0.6435030102729797
],
[
-1.029129981994629,
0.6435019969940186,
99.77764892578125
]
] | true | null | null | null | null | null | 15.864433 | 5.275961 | null | CO_7710575701092746474409802 | 7710575701092746474409802220291538258320923921037909342855577028787767612475861147598179602394810977981766193136835659077672596891854086768907934516920338 | 214465679700416844188522624783054777676023579719784435891690732798726064962898397333125756497628500349998790553075581424836091745153715535363957803745405 | [
[
8.279999732971191,
0,
0
],
[
0,
8.279999732971191,
0
],
[
0,
0,
8.279999732971191
]
] | [
[
7.772202968597412,
7.846679210662842,
7.769323825836182
],
[
2.560805082321167,
2.539088010787964,
7.767139911651611
],
[
7.7416791915893555,
2.609977960586548,
2.5523860454559326
],
[
2.581674098968506,
7.793478965759277,
2.445157051086426
],
[
... | [
true,
true,
true
] | Au33 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 33 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_0_mp-81_interstitials_FCC2_interTd_1"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3121/MD_5617536114279664739553121.json | null | {"materials-project-id": "mp-81", "hash": "5617536114279664739553121544685539993219113254926906641737059522710691471491090057883606157395283458892818641980295244588299336253533146461028242630188076", "id": "MD_5617536114279664739553121"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4979263371348925604343406 | 497926337134892560434340629579330561938407085254168166197569587928857397099277567668946775858263246182989509623591046698147782595980959599126164292836435 | 2025-04-16T18:26:51 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -48.158463 | [
[
0.11448980867862701,
0.0676674097776413,
-1.5481280088424683
],
[
0.13829250633716583,
0.09312084317207336,
0.6570078730583191
],
[
0.04963196814060211,
0.24916206300258636,
-1.2444837093353271
],
[
-0.22807113826274872,
0.04688391834497452,
0.5981929898... | [
[
21.603639602661133,
0.00009300000237999484,
-5.149975776672363
],
[
0.00009300000237999484,
21.2922420501709,
-0.3238289952278137
],
[
-5.149975776672363,
-0.3238289952278137,
21.40583610534668
]
] | true | null | null | null | null | null | 1.952965 | 1.312863 | null | CO_2428445789676691738643119 | 2428445789676691738643119946184633346056155175918646757983430250077480166325974675886536795523802495515537036638982510459634014631784414517013322344698217 | 1630890674402552146760845191808265580503042657395033209900969973102320760198738420076757199660505575088430683002154404034088425995927298936215556714164866 | [
[
6.618075847625732,
0,
0
],
[
0,
6.618075847625732,
0
],
[
-1.985422968864441,
0,
6.618075847625732
]
] | [
[
-0.08688800036907196,
6.606554985046387,
0.33796700835227966
],
[
0.01678900048136711,
6.603250026702881,
3.1853299140930176
],
[
6.518324851989746,
3.288525104522705,
0.27155300974845886
],
[
0.05700499936938286,
3.3314919471740723,
3.212822914123535
... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T341_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_11_11"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4983728202825809258960224 | 4983728202825809258960224712930777785942600916084004822893107591295710663289320706568100977741940463558538233975846789359483557092485819967842843250241584 | 2025-04-16T17:10:51 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -47.858234 | [
[
-0.8119746446609497,
-0.5543978214263916,
1.0863721370697021
],
[
0.05322464182972908,
0.2317330241203308,
-0.41820451617240906
],
[
0.7517878413200378,
-1.8273370265960693,
-1.4457348585128784
],
[
-0.3347291052341461,
-0.8025558590888977,
0.67630732059... | [
[
18.724756240844727,
2.627403974533081,
1.3961119651794434
],
[
2.627403974533081,
10.372727394104004,
4.141716957092285
],
[
1.3961130380630493,
4.141716957092285,
16.929996490478516
]
] | true | null | null | null | null | null | 4.645264 | 1.758865 | null | CO_1811700122205899520070621 | 1811700122205899520070621021643070566678727861661134037584689585073474997005497664010759546893817949473585696048230719601888840654475114864197477894053937 | 8437192205404504533606410354266943942978393825014041114295029072702608109563379352372779373575965417679965274096005527953326720956016606739353973272417318 | [
[
2.9381139278411865,
-5.088962078094482,
0
],
[
2.9381139278411865,
5.088962078094482,
0
],
[
-2.927299976348877,
0,
9.757667541503906
]
] | [
[
1.6974270343780518,
-0.6628779768943787,
3.32759690284729
],
[
1.5780220031738281,
-0.9839749932289124,
8.544173240661621
],
[
2.5822958946228027,
2.1373069286346436,
3.9448859691619873
],
[
-0.034690000116825104,
-3.1603949069976807,
8.617116928100586
... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_1_mp-1008634_elastic_B222_dist03_11_3"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3434/MD_8347049687157280079583434.json | null | {"materials-project-id": "mp-1008634", "hash": "8347049687157280079583434667263273816388137630326256401080207456507470855750258788840862477899526284023069142478620196051281972870714823401038867659050463", "id": "MD_8347049687157280079583434"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4981269432276938168379530 | 4981269432276938168379530656230049849532481009611694044938743367213876802056543922754658380842140435834127413718603020910157387994537072030323338737763790 | 2025-04-16T15:44:35 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -12.130486 | [
[
-7.018117904663086,
0.11012520641088486,
-0.01702970080077648
],
[
-6.961843013763428,
-0.02901327982544899,
0.061893709003925323
],
[
-7.056718349456787,
-0.053529251366853714,
0.03485317900776863
],
[
-7.0380096435546875,
0.0971541702747345,
-0.0522752... | [
[
317.35540771484375,
0.0561710000038147,
-0.008160999976098537
],
[
0.0561710000038147,
167.72850036621094,
-0.005067000165581703
],
[
-0.008160999976098537,
-0.005067000165581703,
167.7303009033203
]
] | true | null | null | null | null | null | 7.057007 | 4.835269 | null | CO_5792890541985229096190098 | 5792890541985229096190098171518669867416040656883172348975359696002674748972560757932551467226835978218967819506852252444584450229679368769206540141359449 | 798879010008085221134977444906415298328342240447067982956833481911043774522552385063699028125990483943859597212067598156538750821782768622334783323056377 | [
[
4.63265323638916,
0,
0
],
[
0,
6.618075847625732,
0
],
[
0,
0,
6.618075847625732
]
] | [
[
0.9549720287322998,
6.614511966705322,
0.0028039999306201935
],
[
0.9539759755134583,
0.0016929999692365527,
3.3048739433288574
],
[
0.9549660086631775,
3.3110170364379883,
6.615025043487549
],
[
0.9556249976158142,
3.3056631088256836,
3.313076972961426
... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_1_9"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4984334608555747292646765 | 4984334608555747292646765577214050941229014039085330038748529084050946615976234030387711216652677060586829203036069338623200334573042543017914710899272806 | 2025-04-16T16:57:01 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -37.259304 | [
[
-0.12630440294742584,
-0.3850257396697998,
-1.0627496242523193
],
[
-0.07839544862508774,
0.24465423822402954,
-0.49730366468429565
],
[
-2.4804790019989014,
-2.6616053581237793,
2.7198779582977295
],
[
-1.0220621824264526,
-1.2045737504959106,
-2.926204... | [
[
245.15335083007812,
0.5861089825630188,
-0.586434006690979
],
[
0.5861089825630188,
290.1185607910156,
0.5920860171318054
],
[
-0.586434006690979,
0.5920860171318054,
257.6233825683594
]
] | true | null | null | null | null | null | 5.129282 | 2.536945 | null | CO_1009645459969329011541487 | 1009645459969329011541487531178256860993707684658590712585220191037338131899632698438759494037516755174648473604958276151208633336964287849606453462443499 | 10261089421650535834623089492827009255744375258863346072827440159928121167123038982432203226737424648870428529076609550643520247500062578020776814604150216 | [
[
5.955532073974609,
0,
0
],
[
-2.9777660369873047,
5.157641887664795,
0
],
[
0,
0,
9.92147159576416
]
] | [
[
2.253201961517334,
1.5337610244750977,
5.087586879730225
],
[
2.229573965072632,
1.4583959579467773,
1.7465840578079224
],
[
2.3018479347229004,
4.217300891876221,
5.047398090362549
],
[
2.306900978088379,
4.087430953979492,
1.834082007408142
],
[
... | [
true,
true,
true
] | Au24 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter2_5_sc_elastic_B222_dist03_5_1364_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0068/MD_1264354947487208849710068.json | null | {"temperature": 1364, "hash": "12643549474872088497100687098404468152423376540179013958153119486947389457002573130933758159554339339877527278112410788782669771748101262606045573171084672", "id": "MD_1264354947487208849710068"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4440014496066355184054405 | 4440014496066355184054405098298457815833516688209075862465604661583759732016385103980318142755323467351582986955801163914193634297939075757490651132969354 | 2025-04-16T16:07:26 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -48.252563 | [
[
0.060865480452775955,
-1.0196356773376465,
0.07033737003803253
],
[
0.16585354506969452,
-1.4096001386642456,
0.2649751603603363
],
[
-0.5167533159255981,
0.9082779884338379,
-0.061413321644067764
],
[
0.04608974978327751,
1.0075485706329346,
-0.70835584... | [
[
20.570898056030273,
-0.0469449982047081,
-0.010386000387370586
],
[
-0.0469449982047081,
21.044570922851562,
-5.724602222442627
],
[
-0.010386000387370586,
-5.724602222442627,
20.426956176757812
]
] | true | null | null | null | null | null | 1.728564 | 1.333743 | null | CO_5620909717395901277583148 | 5620909717395901277583148461038569377127623093267324152865942091831820486464737662396729304239020785928512951951746137521059612432440126496715601298779655 | 1529799354593770696088664269045049062291640714682992267395799365294900962326185115588119102426646635600914511273391078972302295361663269982566902026521172 | [
[
6.618075847625732,
0,
0
],
[
0,
6.618075847625732,
-1.985422968864441
],
[
0,
0,
6.618075847625732
]
] | [
[
6.607137203216553,
0.2627669870853424,
6.527466773986816
],
[
6.598827838897705,
0.2895070016384125,
3.193387985229492
],
[
0.03521500155329704,
3.1853790283203125,
0.02889999933540821
],
[
6.616434097290039,
3.200015068054199,
3.368741989135742
],
[... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T341_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_9_13"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1011537489755144176975424 | 10115374897551441769754242238742191296112364217578817950056148011117514575886561201046034488123356476901398927387033005178511132379466438367456682995799128 | 2025-04-16T17:19:38 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -45.664433 | [
[
-1.0354002714157104,
-0.39865753054618835,
0.4176270663738251
],
[
-0.02522248961031437,
-0.3534061312675476,
0.7776068449020386
],
[
0.4163033366203308,
-0.3661283552646637,
-0.053933609277009964
],
[
0.17617233097553253,
-0.712630033493042,
-0.81987243... | [
[
2.670520067214966,
-3.9675040245056152,
0.09966100007295609
],
[
-3.9675040245056152,
0.3743009865283966,
-0.02573700062930584
],
[
0.09966100007295609,
-0.02573700062930584,
5.371209144592285
]
] | true | null | null | null | null | null | 2.405527 | 0.993217 | null | CO_9492154430272839218300801 | 9492154430272839218300801946178538686054814508497513794625703130081404130590337229814561701177080299850710883966878344545722955311531820870925553452051869 | 12984897767823339522553153027193308565868563829950775381379468174462384900282410642727273279856473084470908179146087949958188340079705164116394499257681033 | [
[
2.9381139278411865,
-5.088962078094482,
0
],
[
2.9381139278411865,
5.088962078094482,
0
],
[
0,
0,
9.757667541503906
]
] | [
[
1.7043349742889404,
-0.563772976398468,
8.425601959228516
],
[
3.1671040058135986,
1.63428795337677,
3.8683838844299316
],
[
2.724307060241699,
2.1695399284362793,
8.717364311218262
],
[
3.088252067565918,
-2.8637590408325195,
3.658618927001953
],
[
... | [
true,
true,
true
] | Au15 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 15 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_1_mp-1008634_vacancies_Vac_0_3"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3434/MD_8347049687157280079583434.json | null | {"materials-project-id": "mp-1008634", "hash": "8347049687157280079583434667263273816388137630326256401080207456507470855750258788840862477899526284023069142478620196051281972870714823401038867659050463", "id": "MD_8347049687157280079583434"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1009974221424811953113913 | 10099742214248119531139132941261226222763466641301721572858714468574718098832231147655991602621145694409254458970566929619264023611508408761376399337351906 | 2025-04-16T18:04:10 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -12.222733 | [
[
-0.023420829325914383,
-0.02224145084619522,
2.8741557598114014
],
[
0.004153979942202568,
0.018608450889587402,
1.3331235647201538
],
[
0.0575140118598938,
-0.0022095099557191133,
2.893782138824463
],
[
-0.017192909494042397,
0.0478791706264019,
1.30386... | [
[
297.8741455078125,
0.06948299705982208,
0.024538999423384666
],
[
0.06948299705982208,
297.9864196777344,
-0.0368879996240139
],
[
0.024538999423384666,
-0.0368879996240139,
437.56866455078125
]
] | true | null | null | null | null | null | 3.660045 | 2.612882 | null | CO_5635738717118395333629736 | 5635738717118395333629736833682116584323933962614240491162480105775746878645770432723045386002269463332922550344467460954958538282335471756197491501579040 | 7800897688178257248539227522209952931555358157513369920114231545636425199323566141809613653037662120764165959234797068532276585552771633877993498347602416 | [
[
2.9777660369873047,
-5.157641887664795,
0
],
[
2.9777660369873047,
5.157641887664795,
0
],
[
0,
0,
9.92147159576416
]
] | [
[
1.4878499507904053,
0.8598160147666931,
5.0058770179748535
],
[
1.4876430034637451,
0.8652340173721313,
1.721521019935608
],
[
2.9787559509277344,
3.4448049068450928,
5.010809898376465
],
[
2.9718830585479736,
3.4413530826568604,
1.719972014427185
],
... | [
true,
true,
true
] | Au24 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T341_5_sc_elastic_B222_dist03_5_1"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4453164940424041685412671 | 4453164940424041685412671393281620277836306427874518296699864077798868444473988192025958435449869007719951937065641288376802787518209537548530943171410678 | 2025-04-16T21:09:01 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | 12.945126 | [
[
-3.0615053176879883,
1.0041840076446533,
-4.678238868713379
],
[
-3.6667943000793457,
1.1005557775497437,
-3.5809881687164307
],
[
-0.8520575761795044,
0.3886946141719818,
5.06242561340332
],
[
0.30008864402770996,
-0.25425195693969727,
1.763487219810485... | [
[
526.4517822265625,
-2.8563671112060547,
1.1240119934082031
],
[
-2.8563671112060547,
166.87701416015625,
-2.652925968170166
],
[
1.1240119934082031,
-2.652925968170166,
132.89930725097656
]
] | true | null | null | null | null | null | 6.474557 | 4.304825 | null | CO_7944786718993409624837870 | 7944786718993409624837870924656721508096886426554780990697863829912240939570658561465545131593902378523483327971413869815647375330310076252741044754285109 | 5570759370913730225333567557641508086442804228242263939383113885483612163135438556836393007809284100498721404298714946352451882288983546500291362231790710 | [
[
2.0566799640655518,
-5.088962078094482,
0
],
[
2.0566799640655518,
5.088962078094482,
0
],
[
0,
0,
9.757667541503906
]
] | [
[
1.9409159421920776,
-0.7360849976539612,
3.3164210319519043
],
[
1.9207489490509033,
-0.7525339722633362,
8.393881797790527
],
[
2.936182975769043,
1.7936079502105713,
3.9468750953674316
],
[
2.9507429599761963,
1.503648042678833,
8.760858535766602
],
... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_1_mp-1008634_elastic_B222_dist03_1_1"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3434/MD_8347049687157280079583434.json | null | {"materials-project-id": "mp-1008634", "hash": "8347049687157280079583434667263273816388137630326256401080207456507470855750258788840862477899526284023069142478620196051281972870714823401038867659050463", "id": "MD_8347049687157280079583434"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4451958072311953843366704 | 4451958072311953843366704643361566085780925433283278940695756232529538308349683931729456875759216666822228417490639506846500937905227613870523589135150375 | 2025-04-16T17:10:51 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -68.140198 | [
[
0.015194090083241463,
-0.13394394516944885,
0.7475763559341431
],
[
-0.19227805733680725,
0.15514115989208221,
0.005121250171214342
],
[
1.1223160028457642,
-0.3537985682487488,
-0.11609510332345963
],
[
-0.20778191089630127,
-0.20017023384571075,
-0.848... | [
[
-24.177593231201172,
-1.4203670024871826,
1.4170479774475098
],
[
-1.4203670024871826,
-21.145858764648438,
-1.6912389993667603
],
[
1.4170479774475098,
-1.6912389993667603,
-20.533065795898438
]
] | true | null | null | null | null | null | 1.855647 | 0.697851 | null | CO_9794692877141280763835801 | 9794692877141280763835801138112353501646449956942061434539970817872605815186721125666578213389864120397492927614105090449840335734718706797717731429818314 | 11458401415928784473830434286886480464478624260031636734915446343596569647851019720272565040853682405883293127486759301136823328456516988820707471957682358 | [
[
2.9777660369873047,
-6.704935073852539,
0
],
[
2.9777660369873047,
6.704935073852539,
0
],
[
0,
0,
14.173531532287598
]
] | [
[
1.4303029775619507,
1.1993850469589233,
4.691099166870117
],
[
1.5894320011138916,
0.7763699889183044,
11.711661338806152
],
[
2.5847198963165283,
4.073709964752197,
5.006155967712402
],
[
2.965773105621338,
3.820266008377075,
11.93285846710205
],
[
... | [
true,
true,
true
] | Au24 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_5_sc_elastic_B222_dist03_2_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1012833982636226871981119 | 10128339826362268719811197803038493993229912216898642244375446938658281000161991208172481208612924141216095566638671698588997586354159219021983398923670514 | 2025-04-16T17:25:18 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -88.832565 | [
[
0.8633245229721069,
0.08358316868543625,
-2.1211488246917725
],
[
-1.1000229120254517,
0.3110143542289734,
4.680182456970215
],
[
0.10386569797992706,
-0.38568127155303955,
-1.2505439519882202
],
[
-0.6017343997955322,
0.4633948802947998,
2.1635420322418... | [
[
81.67570495605469,
-0.8513380289077759,
-21.81687355041504
],
[
-0.8513380289077759,
73.28417205810547,
0.8901690244674683
],
[
-21.81687355041504,
0.8901690244674683,
74.66100311279297
]
] | true | null | null | null | null | null | 5.504324 | 2.812565 | null | CO_4305424594068835460735896 | 4305424594068835460735896796447626184230980331929125413661363956028289381604636692496811193362345083874853888000693248739700850695539151821376659816151788 | 8514758383419437493105202595765622216875842823342210140477852900774520101631068314083747749098017053334456806097593534727410248800467866203862040193800599 | [
[
8.342576026916504,
0,
0
],
[
0,
8.342576026916504,
0
],
[
-2.5027730464935303,
0,
8.342576026916504
]
] | [
[
8.10492992401123,
0.0018309999722987413,
0.5084670186042786
],
[
0.12764500081539154,
8.285232543945312,
3.817599058151245
],
[
8.113227844238281,
4.279682159423828,
0.4034290015697479
],
[
0.07570700347423553,
4.146952152252197,
4.068429946899414
],
... | [
true,
true,
true
] | Au32 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_0_mp-81_elastic_B222_dist03_11_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3121/MD_5617536114279664739553121.json | null | {"materials-project-id": "mp-81", "hash": "5617536114279664739553121544685539993219113254926906641737059522710691471491090057883606157395283458892818641980295244588299336253533146461028242630188076", "id": "MD_5617536114279664739553121"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1012851044716167744605661 | 10128510447161677446056619439613445422030520830314412064689556044099750141884608060368082333083409580327784608632904671854141081786380718235012678142866190 | 2025-04-16T17:54:28 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -102.634735 | [
[
0.22034119069576263,
-0.403537392616272,
-0.38915368914604187
],
[
-0.27757900953292847,
-0.18017703294754028,
-0.025808559730648994
],
[
-0.6440211534500122,
0.3573199212551117,
-0.20012357831001282
],
[
0.9731789827346802,
0.06909210234880447,
-0.19755... | [
[
8.941800117492676,
2.58171010017395,
1.0805200338363647
],
[
2.58171010017395,
6.490599155426025,
-0.8848649859428406
],
[
1.0805200338363647,
-0.8848649859428406,
6.060537815093994
]
] | true | null | null | null | null | null | 1.534847 | 0.660636 | null | CO_1248184102067416384946853 | 12481841020674163849468538684541867185450049753789541199898881509747443152972541669388108182597489610127138580105625336306467483989148900068749901409776581 | 8973070198771512648390170317410872542632009252224067400050274726045292398993658573061860996329896795308959120794037313450789306920940507986883469668593902 | [
[
8.496003150939941,
0,
0
],
[
0,
8.496003150939941,
0
],
[
0,
0,
8.496003150939941
]
] | [
[
2.2770519256591797,
2.980937957763672,
8.48680305480957
],
[
0.21287299692630768,
2.170944929122925,
2.0420799255371094
],
[
2.177556037902832,
0.011141999624669552,
2.7691268920898438
],
[
4.79621696472168,
0.04842500016093254,
0.08347000181674957
],
... | [
true,
true,
true
] | Au33 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 33 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter2_0_mp-81_interstitials_FCC2_db100_341_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/2085/MD_4829492762750032939402085.json | null | {"materials-project-id": "mp-81", "temperature": 341, "hash": "482949276275003293940208529220237326893734231569985476553310251597871793863406526409831559324631401604467001956966424886085941361044914113642269583223314", "id": "MD_4829492762750032939402085"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1012807385854377761135953 | 10128073858543777611359530639351127932764635148672628028016990523872509610093990612502464588581193482079189648988380848634458742038374652927324635526020258 | 2025-04-16T21:27:46 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -87.002434 | [
[
-0.11859740316867828,
-0.5604693293571472,
-0.9567375779151917
],
[
-0.6877617239952087,
-0.1788528859615326,
-1.0516964197158813
],
[
-0.8406555652618408,
-0.287398099899292,
-0.6728898286819458
],
[
1.101233959197998,
0.7736578583717346,
0.114061869680... | [
[
-14.55644416809082,
0.7085800170898438,
-0.48082301020622253
],
[
0.7085800170898438,
-19.721696853637695,
-2.987423896789551
],
[
-0.48082301020622253,
-2.987423896789551,
-14.577987670898438
]
] | true | null | null | null | null | null | 3.12933 | 1.321398 | null | CO_5862291020056418905167552 | 5862291020056418905167552055709467089884117270825319731988346410983016670512796439454625432399113769975705680719157920113430848189818010195155693262934777 | 3982549184508685704900189946981841525782446338394571737139397402434358740111200479869878344432698628521154918007345196355746752220446056362202615212617960 | [
[
10.718164443969727,
0,
0
],
[
0,
13.933612823486328,
0
],
[
0,
0,
5.516769886016846
]
] | [
[
2.2126359939575195,
4.833653926849365,
3.0012331008911133
],
[
3.8630940914154053,
0.8578770160675049,
1.1312470436096191
],
[
1.0998660326004028,
8.002784729003906,
4.566071033477783
],
[
1.056941032409668,
7.124814033508301,
1.835325002670288
],
[
... | [
true,
true,
true
] | Au32 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter1_iter1a_3_j9Rw6C2osMGGmW84YS-gThlwm-YL_elastic_B222_dist03_2_1364_1",
"Au_iter_all_Au_iter1_iter1a_3_j9Rw6C2osMGGmW84YS-gThlwm-YL_elastic_B222_dist03_2_1364_10"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0068/MD_1264354947487208849710068.json | null | {"temperature": 1364, "hash": "12643549474872088497100687098404468152423376540179013958153119486947389457002573130933758159554339339877527278112410788782669771748101262606045573171084672", "id": "MD_1264354947487208849710068"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1012996854509432812545909 | 10129968545094328125459094281747393230661195279603175203339124162564468087189167972022597496513258947963208306818607258757986384560728439824603490298390689 | 2025-04-16T18:03:25 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -11.559569 | [
[
-0.02540409006178379,
0.22777080535888672,
-4.120595932006836
],
[
0.0046051801182329655,
0.00018380999972578138,
-0.2448793202638626
],
[
-0.17611663043498993,
0.2854782044887543,
-3.713689088821411
],
[
0.10998518764972687,
0.07110684365034103,
-0.2752... | [
[
300.22698974609375,
-0.032267000526189804,
-0.021501999348402023
],
[
-0.032267000526189804,
300.5245056152344,
-0.041467998176813126
],
[
-0.021501999348402023,
-0.041467998176813126,
437.4300231933594
]
] | true | null | null | null | null | null | 5.046188 | 2.874377 | null | CO_4554631166299201302855572 | 4554631166299201302855572346579963303422387371755794571165128553041732313466195110511824306171305350162266171386046518747383522304968679341235529705358433 | 9995643813136672074327283793525104132235720946911485499187435111963451138053505356708920446948955075290553427922108391220520506485263245078458305883995320 | [
[
2.9777660369873047,
-5.157641887664795,
0
],
[
2.9777660369873047,
5.157641887664795,
0
],
[
0,
0,
9.92147159576416
]
] | [
[
1.4790279865264893,
0.8587729930877686,
5.134909152984619
],
[
1.4861979484558105,
0.8862450122833252,
1.8272219896316528
],
[
2.992377996444702,
3.4645349979400635,
5.1619391441345215
],
[
2.9497570991516113,
3.4633378982543945,
1.8142449855804443
],
... | [
true,
true,
true
] | Au24 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_5_sc_elastic_B222_dist03_5_9"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1012935758562625917500936 | 10129357585626259175009365393416167361026174963600860524756043965644561123720767316998507892588871971245343546120842671015376832671701851347531689407520570 | 2025-04-16T20:25:42 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -94.296013 | [
[
1.3932925462722778,
0.8384497761726379,
1.4572973251342773
],
[
-0.1143641397356987,
-0.6306008100509644,
1.2525253295898438
],
[
0.7202730178833008,
-0.22164173424243927,
-0.4546513557434082
],
[
-1.5546115636825562,
1.3503053188323975,
0.65669095516204... | [
[
74.1414566040039,
-2.0634000301361084,
-1.2401659488677979
],
[
-2.0634000301361084,
72.61701965332031,
0.3276109993457794
],
[
-1.2401659488677979,
0.3276109993457794,
71.59111022949219
]
] | true | null | null | null | null | null | 8.343353 | 2.759237 | null | CO_1247793079827564563167066 | 12477930798275645631670668013240324328897594800306705637080757801456412668531505081564398417571884389606779191700009282034732771989035502068672832177712972 | 13315902279528270183246553887678239756731715183604297784480280034405792008888459958290123063639557289549392157035625284957781397636266595679166961987477284 | [
[
8.279999732971191,
0,
0
],
[
0,
8.279999732971191,
0
],
[
0,
0,
8.279999732971191
]
] | [
[
7.79127311706543,
7.876842975616455,
7.7956719398498535
],
[
2.5283689498901367,
2.5238211154937744,
7.789682865142822
],
[
7.761751174926758,
2.597038984298706,
2.53035306930542
],
[
2.5575079917907715,
7.814557075500488,
2.4065070152282715
],
[
... | [
true,
true,
true
] | Au33 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 33 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_0_mp-81_interstitials_FCC2_interTd_14"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3121/MD_5617536114279664739553121.json | null | {"materials-project-id": "mp-81", "hash": "5617536114279664739553121544685539993219113254926906641737059522710691471491090057883606157395283458892818641980295244588299336253533146461028242630188076", "id": "MD_5617536114279664739553121"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1012969838973438518561161 | 10129698389734385185611618494936493620867481340619343743874856362131005228890765384650737295537767161960970466423554626701046743360000426408294487724057914 | 2025-04-16T20:09:34 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -16.783573 | [
[
0.0008041699766181409,
-0.003744910005480051,
-0.03045579046010971
],
[
0.0016131500015035272,
0.0002919000107795,
0.7559779286384583
],
[
-0.00010032000136561692,
-0.00003469999865046702,
-0.03180810064077377
],
[
-0.001960929948836565,
0.002908519934862852... | [
[
144.70721435546875,
-0.000007999999979801942,
-0.000012999999853491317
],
[
-0.000007999999979801942,
144.7071990966797,
-0.00031999999191612005
],
[
-0.000012999999853491317,
-0.00031999999191612005,
319.1231994628906
]
] | true | null | null | null | null | null | 0.757326 | 0.39304 | null | CO_6343010202268272331845861 | 6343010202268272331845861214870545128937292378939293249911440857431891910097520839409866126003971495886325902693972752819266602489330417793381699859571991 | 77747470848400820077932612740421255703521900592301332170360268155876422103282638273037867044991898691970249121523131817730562537648866471645180581588310 | [
[
6.618075847625732,
0,
0
],
[
0,
6.618075847625732,
0
],
[
0,
0,
4.63265323638916
]
] | [
[
6.618039131164551,
6.617802143096924,
0.723006010055542
],
[
6.618002891540527,
6.617459774017334,
3.0331668853759766
],
[
6.6180419921875,
3.309591054916382,
0.723347008228302
],
[
0.0001289999927394092,
3.3093550205230713,
3.033508062362671
],
[
... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T341_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_5_12"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4442899914698493981874661 | 444289991469849398187466168984509500611629551286982038315200319801011937079100996138721222031149909574754123538833038101882056411240024331909408901354374 | 2025-04-17T18:26:41 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -19.21488 | [
[
-0.850637674331665,
-3.2576282024383545,
0.6834064722061157
],
[
-2.1296143531799316,
1.104580044746399,
1.0564954280853271
],
[
-1.0216444730758667,
1.0469889640808105,
-2.79538893699646
],
[
0.5508896708488464,
2.715198516845703,
0.1350194364786148
]... | [
[
155.13674926757812,
12.428743362426758,
-3.9222750663757324
],
[
12.428743362426758,
236.31178283691406,
0.2694750130176544
],
[
-3.9222750663757324,
0.2694759964942932,
190.57147216796875
]
] | true | null | null | null | null | null | 3.733787 | 2.888768 | null | CO_1952069737691479379795578 | 1952069737691479379795578848222898884939656950834510833518326340625443791735302318593274272216983214253336210212357852234795507855106526867726640134302555 | 13096517433352114589287850238804040525921420698290987633766785364401825892423953616230871883721227489317608518858608711355108631291475409575910309502738829 | [
[
5.48884916305542,
0,
0
],
[
1.541282057762146,
3.813683032989502,
0
],
[
0,
0,
9.757667541503906
]
] | [
[
5.685263156890869,
1.3651080131530762,
3.672766923904419
],
[
1.4231419563293457,
0.8621820211410522,
1.295516014099121
],
[
5.912561893463135,
3.376970052719116,
4.960241794586182
],
[
5.492397785186768,
1.2302639484405518,
8.81818962097168
],
[
... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter1_iter1a_1_mp-1008634_elastic_B222_dist03_1_1364_8",
"Au_iter_all_Au_iter1_iter1a_1_mp-1008634_elastic_B222_dist03_1_1364_9",
"Au_iter_all_Au_iter1_iter1a_1_mp-1008634_elastic_B222_dist03_1_1364_12"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/8983/MD_3474865697109990861328983.json | null | {"materials-project-id": "mp-1008634", "temperature": 1364, "hash": "3474865697109990861328983416856956588497934730647859519997895372337051399827241431237928095237444732176955785950333454939731624013847621035301584984305260", "id": "MD_3474865697109990861328983"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4443248611147601932855861 | 4443248611147601932855861501777950320348489624690882712400698109579918348483958882726480996430093179327059774012204343549753059287556080121065981886278892 | 2025-04-17T18:37:27 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -48.525269 | [
[
-1.5503910779953003,
0.3034174144268036,
-0.056694548577070236
],
[
-1.1508910655975342,
0.29193171858787537,
-0.06786148250102997
],
[
-1.8176920413970947,
0.3157930374145508,
0.16554948687553406
],
[
-1.6553714275360107,
0.3050287663936615,
-0.07609959... | [
[
18.533836364746094,
-4.352270126342773,
-0.05590999871492386
],
[
-4.352270126342773,
20.23444366455078,
-0.003234999952837825
],
[
-0.05590999871492386,
-0.003234999952837825,
20.14339828491211
]
] | true | null | null | null | null | null | 1.852333 | 0.956848 | null | CO_8744296408624910607432009 | 8744296408624910607432009557841507988328206343222938636848284224454734299287372160504701185395780742215982345010332642091965433317661482043620628929128516 | 398170249682085959485725553375987087578913218659189730209885866001340923038941202820399517625326244826516702875387205917229464714905455040531473807205427 | [
[
6.618075847625732,
-1.985422968864441,
0
],
[
0,
6.618075847625732,
0
],
[
0,
0,
6.618075847625732
]
] | [
[
0.3057830035686493,
6.51328182220459,
6.615515232086182
],
[
0.27569401264190674,
6.509397029876709,
3.3250749111175537
],
[
0.34751200675964355,
3.263650894165039,
6.589414119720459
],
[
0.32693299651145935,
3.246812105178833,
3.3239920139312744
],
... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T341_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_7_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4447484447692942691731185 | 444748444769294269173118578105817977096205419739938138496667878423821758095505943638776819810766391191921561690799414341933698882654898443785430936274520 | 2025-04-16T21:29:37 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -50.416737 | [
[
-0.756047248840332,
-0.026844289153814316,
0.624346911907196
],
[
0.17058545351028442,
-0.0558817982673645,
-0.1692182570695877
],
[
0.1979934573173523,
-0.4996980130672455,
-0.36859047412872314
],
[
-0.11313892155885696,
-0.290661096572876,
0.3014966547... | [
[
3.073961019515991,
1.2097179889678955,
0.2852120101451874
],
[
1.2097179889678955,
0.8554540276527405,
0.7832030057907104
],
[
0.2852120101451874,
0.7832030057907104,
3.5813040733337402
]
] | true | null | null | null | null | null | 1.913046 | 0.717643 | null | CO_1291504388108224590518711 | 12915043881082245905187118345895791733655958444743678192028080934844926836035659472973494851919212232962610189911865012452557184628103463884162100326473318 | 12255425276275214889749261736765923693403104447182681100740456186190724405171944538841793952513814602908537084691223948104620137900941066136860057631444907 | [
[
2.9381139278411865,
-5.088962078094482,
0
],
[
2.9381139278411865,
5.088962078094482,
0
],
[
-2.927299976348877,
0,
9.757667541503906
]
] | [
[
1.6273000240325928,
-0.764369010925293,
3.4603168964385986
],
[
1.524623990058899,
-0.9064379930496216,
8.548218727111816
],
[
2.7662289142608643,
1.94063401222229,
3.833111047744751
],
[
-0.0006370000191964209,
-3.265444040298462,
8.570380210876465
],... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T341_1_mp-1008634_elastic_B222_dist03_11_10"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3434/MD_8347049687157280079583434.json | null | {"materials-project-id": "mp-1008634", "hash": "8347049687157280079583434667263273816388137630326256401080207456507470855750258788840862477899526284023069142478620196051281972870714823401038867659050463", "id": "MD_8347049687157280079583434"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4468769416051286990260589 | 4468769416051286990260589695395755538748587808081471746224580576556548104628331494149316805304207114913915712881960244053336424066730130714453169539024338 | 2025-04-16T20:10:51 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -97.528709 | [
[
-0.00326040992513299,
-0.05865982174873352,
-0.011681480333209038
],
[
0.049840718507766724,
-0.008776459842920303,
0.06744703650474548
],
[
0.011114940047264099,
0.0201797503978014,
0.013834579847753048
],
[
-0.059318918734788895,
0.035119231790304184,
... | [
[
59.70396041870117,
-0.22429899871349335,
-0.28733599185943604
],
[
-0.22429899871349335,
59.51826095581055,
0.2527090013027191
],
[
-0.28733599185943604,
0.2527090013027191,
59.453208923339844
]
] | true | null | null | null | null | null | 4.67717 | 1.717222 | null | CO_4983886775807693204990430 | 4983886775807693204990430812662463361293762881959946310530363991915320962952383804286688319483762974319422281987135455161287810181350594875745579568370800 | 5300768962603411586481007899929824533543316514285839905878525539678928318079541295573381138475828640706100432109854875844423031772682876057761879067579069 | [
[
8.279999732971191,
0,
0
],
[
0,
8.279999732971191,
0
],
[
0,
0,
8.279999732971191
]
] | [
[
7.870718955993652,
7.875415802001953,
7.869309902191162
],
[
2.4843239784240723,
2.478269100189209,
7.862764835357666
],
[
7.858764171600342,
2.49161696434021,
2.4858179092407227
],
[
2.483957052230835,
7.865889072418213,
2.4648680686950684
],
[
... | [
true,
true,
true
] | Au33 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 33 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T341_0_mp-81_interstitials_FCC2_interTd_16"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3121/MD_5617536114279664739553121.json | null | {"materials-project-id": "mp-81", "hash": "5617536114279664739553121544685539993219113254926906641737059522710691471491090057883606157395283458892818641980295244588299336253533146461028242630188076", "id": "MD_5617536114279664739553121"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4468452595297045889721199 | 4468452595297045889721199734176687130775257061602565731939331537840809715959133244640524228473541521026096776550064030677830840816329418063057512009233436 | 2025-04-16T22:04:30 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -95.240662 | [
[
1.1793519258499146,
-1.0953807830810547,
1.320208191871643
],
[
-0.5099583268165588,
-1.2302011251449585,
0.91352379322052
],
[
1.033597707748413,
-1.2810827493667603,
-0.814701497554779
],
[
0.8544670939445496,
-2.6726646423339844,
1.311647653579712
]... | [
[
31.174551010131836,
-9.328145027160645,
5.970921993255615
],
[
-9.328145027160645,
64.82363891601562,
-13.364925384521484
],
[
5.970921993255615,
-13.364925384521484,
28.118345260620117
]
] | true | null | null | null | null | null | 3.772099 | 1.648763 | null | CO_9292868203213695818634734 | 9292868203213695818634734237573320985398337981224750778213878674912244292720006809509411562965949488428577707346108869525426875525570076451236007529064578 | 596387357613817014218980590774093261341719846571062137759606139515147132461240088737053547728007047963944556846714445777165619901679900813860265825495062 | [
[
8.342576026916504,
0,
0
],
[
0,
8.709904670715332,
0
],
[
0,
-2.3972220420837402,
7.990738868713379
]
] | [
[
8.072941780090332,
0.20683400332927704,
7.6650872230529785
],
[
8.220418930053711,
1.3544789552688599,
2.772995948791504
],
[
0.4318059980869293,
6.489078044891357,
1.737192988395691
],
[
8.281203269958496,
5.338066101074219,
5.432971000671387
],
[
... | [
true,
true,
true
] | Au32 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter2_0_mp-81_elastic_B222_dist03_9_1364_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0155/MD_5802351884950743403240155.json | null | {"materials-project-id": "mp-81", "temperature": 1364, "hash": "5802351884950743403240155101175209785379148482706010861903977928767624219323869704902217997391434823531523222691809333538316022814633059297218361687402580", "id": "MD_5802351884950743403240155"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4468037174210993783274293 | 4468037174210993783274293663878859320262132933911626846608613688368524290610678900021092470629749857074605071286579472905438572141224419354428001088529277 | 2025-04-16T21:52:07 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -46.229279 | [
[
-0.0179835706949234,
7.1500420570373535,
0.002504979958757758
],
[
-0.02448141947388649,
7.223238468170166,
0.010214599780738354
],
[
0.04909871146082878,
0.9101600050926208,
-0.0056065102107822895
],
[
0.027802959084510803,
0.9572268724441528,
-0.020841... | [
[
367.131103515625,
0.0029170000925660133,
-0.00009000000136438757
],
[
0.0029170000925660133,
339.48223876953125,
-0.010208000428974628
],
[
-0.00009000000136438757,
-0.010208000428974628,
367.1330261230469
]
] | true | null | null | null | null | null | 7.362435 | 4.100906 | null | CO_6760584565652835247042902 | 676058456565283524704290254186122769280852945990478703937942411275775161617099563399799985983515582471568341752387214354926327867379950699935306024340416 | 3537968582776847953053239556602281705449032599453505910457237278486247019562099713691923221240910598935500665042007815711244368279029806681581312907030567 | [
[
8.342576026916504,
0,
0
],
[
0,
5.839803218841553,
0
],
[
0,
0,
8.342576026916504
]
] | [
[
0.0007570000016130507,
0.790427029132843,
8.342184066772461
],
[
0.002722000004723668,
0.7861779928207397,
4.171384811401367
],
[
8.340658187866211,
3.858375072479248,
0.0007559999939985573
],
[
0.000052999999752501026,
3.8554000854492188,
4.172225952148... | [
true,
true,
true
] | Au32 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T341_0_mp-81_elastic_B222_dist03_3_19"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3121/MD_5617536114279664739553121.json | null | {"materials-project-id": "mp-81", "hash": "5617536114279664739553121544685539993219113254926906641737059522710691471491090057883606157395283458892818641980295244588299336253533146461028242630188076", "id": "MD_5617536114279664739553121"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4465494922506053751320601 | 4465494922506053751320601171260573564808701308676031996556154213011117736115053246386349089270851054903381579561270072094799996035344111482123415092589242 | 2025-04-16T17:55:11 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -95.597214 | [
[
0.06649097800254822,
1.0924512147903442,
-0.15996825695037842
],
[
0.07274872809648514,
0.6440367102622986,
0.44636937975883484
],
[
0.2477295994758606,
-0.2743911147117615,
0.979512631893158
],
[
-1.1522272825241089,
1.7263818979263306,
-0.8002562522888... | [
[
11.334895133972168,
2.9301159381866455,
0.7396669983863831
],
[
2.9301159381866455,
11.531188011169434,
1.3665499687194824
],
[
0.7396680116653442,
1.3665499687194824,
11.81382942199707
]
] | true | null | null | null | null | null | 2.605641 | 1.238577 | null | CO_5793863521584526396899919 | 5793863521584526396899919192678073992155234532450087360457905630306244540432382494993002658562964947425052232713414766064898646474589340250484468479375487 | 11740939702030280909115345641106248907122829255918769931445120868031078705409443218546461206310342607202360079920549643638877691697738175725827659268616126 | [
[
10.718164443969727,
3.215449094772339,
0
],
[
0,
10.718164443969727,
0
],
[
0,
0,
5.516769886016846
]
] | [
[
2.6705238819122314,
2.7490389347076416,
1.2450660467147827
],
[
2.971139907836914,
2.324018955230713,
3.922621965408325
],
[
2.5566370487213135,
8.287398338317871,
1.6978449821472168
],
[
2.72462797164917,
7.806196212768555,
4.66476583480835
],
[
... | [
true,
true,
true
] | Au32 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_3_j9Rw6C2osMGGmW84YS-gThlwm-YL_elastic_B222_dist03_6_1"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4471687623309370997102074 | 4471687623309370997102074959004986567554395400425003421706282559259377179327308468584713799909115162679185810873743765284844259409069782372522323237032110 | 2025-04-16T16:03:51 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -26.112846 | [
[
-2.3644909858703613,
0.004956750199198723,
2.3936967849731445
],
[
-2.349435567855835,
-0.031057870015501976,
2.394028902053833
],
[
-2.3489909172058105,
0.00795018021017313,
2.394408941268921
],
[
-2.356672525405884,
-0.027978649362921715,
2.39991903305... | [
[
655.8497314453125,
0.05201699957251549,
0.004437000025063753
],
[
0.05201699957251549,
115.46309661865234,
-0.003398000029847026
],
[
0.004437000025063753,
-0.003398000029847026,
420.33697509765625
]
] | true | null | null | null | null | null | 3.428793 | 3.390144 | null | CO_6676718639371870850777519 | 6676718639371870850777519572795177793148021157321624204749842709252453033717367120748173151281129306186965322319559718633628983148495192225190939474051699 | 12736434257752998080561772336902225225553576075786552749392891445226245181382184235683760032744147721085246002759325504263472627861532557656180723187605873 | [
[
7.502715110778809,
0,
0
],
[
0,
10.718164443969727,
0
],
[
0,
0,
5.516769886016846
]
] | [
[
3.0944368839263916,
2.6801719665527344,
0.9588609933853149
],
[
3.09531307220459,
2.6771481037139893,
3.7169599533081055
],
[
3.094420909881592,
8.04045581817627,
0.9593830108642578
],
[
3.0948870182037354,
8.037969589233398,
3.7172060012817383
],
[
... | [
true,
true,
true
] | Au32 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_3_j9Rw6C2osMGGmW84YS-gThlwm-YL_elastic_B222_dist03_1_14"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1013889070983836471944746 | 10138890709838364719447468263535064599404326698211260893643370678814190271353662101086303809924513578103811094737263897140576751367547177810104769615356641 | 2025-04-16T20:15:53 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -44.950939 | [
[
0.1988464742898941,
-0.30540043115615845,
-0.4592648446559906
],
[
1.2617954015731812,
1.459412932395935,
1.0572950839996338
],
[
-0.07434210181236267,
0.14443154633045197,
0.2976958155632019
],
[
0.6028508543968201,
0.20206831395626068,
-0.1775120049715... | [
[
-6.671065807342529,
1.5260319709777832,
0.35264700651168823
],
[
1.5260319709777832,
-3.3956658840179443,
3.665213108062744
],
[
0.352647989988327,
3.665213108062744,
-10.458250999450684
]
] | true | null | null | null | null | null | 2.30636 | 0.91796 | null | CO_2499872818501683513108508 | 2499872818501683513108508064018744488281420711230910063808474134625826197262057003523748205632672098630682245057905931491234155285950758133908164763444853 | 6482867466020920655728130993962708247052982327758945052484045282687061339552895334618412385024909941939200007479474285191374187948850207536727413501564941 | [
[
6.618075847625732,
0,
0
],
[
0,
6.618075847625732,
0
],
[
0,
0,
8.603499412536621
]
] | [
[
0.10126399993896484,
0.09148900210857391,
8.061982154846191
],
[
0.02598699927330017,
6.224902153015137,
3.2305660247802734
],
[
6.393008232116699,
3.585344076156616,
8.431756019592285
],
[
6.524229049682617,
3.585613965988159,
3.8213839530944824
],
... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_4_15"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1014465803323417330084931 | 10144658033234173300849316166561322880233172779444768955885097118694097920107536236190289090333478564950920694332859016648102438145616747195364093152704233 | 2025-04-16T21:44:51 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | 101.048271 | [
[
-4.809629917144775,
6.490234375,
-1.0041998624801636
],
[
6.386036396026611,
-6.310899257659912,
1.280096173286438
],
[
-4.199133396148682,
4.331155300140381,
-1.414151906967163
],
[
4.067602157592773,
-4.809964656829834,
1.3783458471298218
],
[
... | [
[
191.5755157470703,
-0.9475330114364624,
0.05159299820661545
],
[
-0.9475330114364624,
258.1744689941406,
4.814884185791016
],
[
0.05159299820661545,
4.814884185791016,
1580.7205810546875
]
] | true | null | null | null | null | null | 10.134939 | 7.285384 | null | CO_1222320509755171386428513 | 12223205097551713864285137785624113709611920380092578037208708202264535098970595120017194443789725007202255335731242392682666702551915090402766548612002724 | 66004430116826469240470913002449554662990431253376174739544836799077335169484239990285859432257795897145641408129849948549069196847982281157057752653065 | [
[
10.718164443969727,
0,
0
],
[
0,
10.718164443969727,
0
],
[
0,
0,
3.861738920211792
]
] | [
[
2.5717270374298096,
2.810983896255493,
1.8066589832305908
],
[
2.8023130893707275,
2.547801971435547,
3.7218070030212402
],
[
2.60180401802063,
8.114089965820312,
1.8005659580230713
],
[
2.7564361095428467,
7.960659980773926,
3.727703094482422
],
[
... | [
true,
true,
true
] | Au32 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_3_j9Rw6C2osMGGmW84YS-gThlwm-YL_elastic_B222_dist03_5_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1050388578812426238357358 | 10503885788124262383573580941565979071270624860029150614268329340008876147357476410311523160037273729269598161721441886817334393831824965374149678083348689 | 2025-04-16T21:12:08 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -21.166573 | [
[
0.3952160179615021,
-0.09026140719652176,
0.46302899718284607
],
[
-0.8997973203659058,
1.2600383758544922,
-0.6992354989051819
],
[
2.0177783966064453,
-0.2919313311576843,
-1.019256591796875
],
[
0.5550565719604492,
-1.1715234518051147,
-0.119139172136... | [
[
187.4435577392578,
-7.084497928619385,
-2.3045620918273926
],
[
-7.084497928619385,
183.15625,
-0.22788600623607635
],
[
-2.3045620918273926,
-0.22788600623607635,
190.4678955078125
]
] | true | null | null | null | null | null | 2.915337 | 1.536888 | null | CO_6391266233525254288734177 | 6391266233525254288734177793833485487689103148385944822187416197557259712919776872283268753099089442232636185313050971185134062978520829059254035672597424 | 5349142247214465461920580596556180280770669504559662554879669965962915518047939121085106549039250772302262663636880998808401950144143497680185563782519297 | [
[
6.618075847625732,
0,
0
],
[
0,
6.618075847625732,
0
],
[
0,
0,
4.63265323638916
]
] | [
[
5.755984783172607,
0.1899469941854477,
0.5591970086097717
],
[
6.481365203857422,
0.7553930282592773,
2.8756210803985596
],
[
0.12839800119400024,
2.5120770931243896,
0.58017897605896
],
[
0.7789779901504517,
3.1299190521240234,
2.916795015335083
],
... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter2_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_5_341_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7394/MD_4239872089680469515317394.json | null | {"temperature": 341, "hash": "4239872089680469515317394083168472923064281028069384713387284089847697209551769898448782931946235807073613002187305245410958432283286745374659106491249032", "id": "MD_4239872089680469515317394"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1050445067218366140861441 | 10504450672183661408614416480282957542896035128078394554633970876827837933388582444845147245506837853555067971168201653568462263752269843205794966768043465 | 2025-04-16T22:04:30 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -45.166004 | [
[
0.13697196543216705,
-0.033427558839321136,
0.02494525909423828
],
[
-0.03437155857682228,
-0.04083564877510071,
0.173335462808609
],
[
-0.15134763717651367,
-0.35943710803985596,
0.24369381368160248
],
[
0.04261273890733719,
-0.08548858761787415,
-0.108... | [
[
-27.46202278137207,
1.2543079853057861,
-0.48943400382995605
],
[
1.2543079853057861,
-26.819944381713867,
-0.5901100039482117
],
[
-0.48943400382995605,
-0.5901100039482117,
-26.183456420898438
]
] | true | null | null | null | null | null | 0.781685 | 0.272002 | null | CO_4594492574397876100161088 | 4594492574397876100161088841730317451176956581901888664864734770347610089414357186903952163657680124685820792964957827149955220776574393282620968579635332 | 2867316874212027592584191002642227552303486167518404305567870692578082378662602042231321818825602347772955744108573195166059154703723445370778504964720572 | [
[
3.8195478916168213,
-5.088962078094482,
0
],
[
3.8195478916168213,
5.088962078094482,
0
],
[
0,
0,
9.757667541503906
]
] | [
[
1.4380359649658203,
-0.7570019960403442,
3.492363929748535
],
[
1.4566279649734497,
-0.9390029907226562,
8.539313316345215
],
[
2.6591920852661133,
2.0788979530334473,
3.803947925567627
],
[
2.8787269592285156,
2.0023179054260254,
8.637810707092285
],
... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T341_1_mp-1008634_elastic_B222_dist03_0_12"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3434/MD_8347049687157280079583434.json | null | {"materials-project-id": "mp-1008634", "hash": "8347049687157280079583434667263273816388137630326256401080207456507470855750258788840862477899526284023069142478620196051281972870714823401038867659050463", "id": "MD_8347049687157280079583434"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1014606467852372272705485 | 10146064678523722727054851983791152884107406400838933171617844963518263066589380245355966005165168026550171948989249418068798075417394696746463502021350851 | 2025-04-16T17:18:18 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -71.956383 | [
[
0.2445363849401474,
-0.16683536767959595,
-0.5093181729316711
],
[
0.31775620579719543,
-0.2215384840965271,
-0.45635879039764404
],
[
-0.43768179416656494,
0.1178915724158287,
-0.22076630592346191
],
[
-0.2658340036869049,
0.1433660238981247,
-0.0656398... | [
[
26.54596519470215,
-0.005772000178694725,
-0.23737500607967377
],
[
-0.005772000178694725,
8.215387344360352,
-16.861764907836914
],
[
-0.23737500607967377,
-16.861764907836914,
49.742210388183594
]
] | true | null | null | null | null | null | 1.892604 | 0.956771 | null | CO_4302884937624406919076770 | 4302884937624406919076770730862191159164080890630329589493549770030227050593009815695822955547976554760183488246559269927623047422625308846928768038130066 | 3239741100774053749235757225231223399801293173791383047024823398494544944381506543339816415469813180185124264273741266518929542481204494709605939233581066 | [
[
2.9777660369873047,
-5.157641887664795,
-1.547292947769165
],
[
2.9777660369873047,
5.157641887664795,
1.547292947769165
],
[
0,
0,
14.173531532287598
]
] | [
[
1.425765037536621,
0.6639360189437866,
5.02891206741333
],
[
1.417019009590149,
0.6590530276298523,
12.104297637939453
],
[
3.0501549243927,
2.9757919311523438,
5.312986850738525
],
[
3.032818078994751,
2.963114023208618,
12.378199577331543
],
[
... | [
true,
true,
true
] | Au24 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_5_sc_elastic_B222_dist03_8_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1014934172561862241324157 | 10149341725618622413241579021933142390051124233776035205313534969447475784861297627953217449812695683522983032470010479679125540692036691472883139172082371 | 2025-04-16T16:59:46 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -45.452614 | [
[
0.48169052600860596,
-0.6473106145858765,
-0.29410865902900696
],
[
0.2531168460845947,
-1.658206582069397,
0.4550272822380066
],
[
-1.7678200006484985,
1.5181726217269897,
-0.5687963962554932
],
[
0.30147719383239746,
2.505467653274536,
-2.8614666461944... | [
[
33.483097076416016,
1.9215919971466064,
-1.651250958442688
],
[
1.9215919971466064,
34.39977264404297,
-12.689850807189941
],
[
-1.651250958442688,
-12.689850807189941,
28.541690826416016
]
] | true | null | null | null | null | null | 4.105621 | 2.683732 | null | CO_1221411652715593392490215 | 12214116527155933924902150605222910248630918781297454762285903208807743661090071820540650441888149111850248352197934765589550236344182784279063960689710778 | 7309120765058584852409039665449137130342724468747775053318896235469928483075869759587833977553684803299904942718478140606100109006897088105418997090695662 | [
[
6.618075847625732,
0,
0
],
[
0,
6.618075847625732,
-1.985422968864441
],
[
0,
0,
6.618075847625732
]
] | [
[
6.528077125549316,
0.1671459972858429,
6.524927139282227
],
[
6.567702770233154,
0.23774899542331696,
3.0384490489959717
],
[
0.11211200058460236,
3.218005895614624,
-0.013075999915599823
],
[
6.597153186798096,
3.3177669048309326,
3.55753493309021
],
... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_9_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1051008281287598477193307 | 10510082812875984771933071650958157431864781479411650221116014554170465037384459259085903934647404334402633617457195485099975455491627686704282578505108635 | 2025-04-17T18:26:41 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -68.085205 | [
[
-0.20530830323696136,
-0.19733299314975739,
0.5746124982833862
],
[
-0.33090469241142273,
0.1669120341539383,
-0.037081051617860794
],
[
-0.053215790539979935,
0.045273229479789734,
-0.033217620104551315
],
[
0.09338278323411942,
-0.25053656101226807,
-0... | [
[
-35.275291442871094,
1.0505590438842773,
-0.6313549876213074
],
[
1.0505590438842773,
-35.0235595703125,
-1.546383023262024
],
[
-0.6313549876213074,
-1.546383023262024,
-36.68032455444336
]
] | true | null | null | null | null | null | 0.931127 | 0.402597 | null | CO_6425674473809921099581676 | 6425674473809921099581676073144136504474351322716921568772619942569361641715204624530663571193719880101191455500171311899053626183487662832350377989651552 | 6339962608550393049596568396412044639723638525477407702682608066514772841815908995397368363283101825820419476013264176983855439703964812833370873508206666 | [
[
3.871095895767212,
-5.157641887664795,
0
],
[
3.871095895767212,
5.157641887664795,
0
],
[
0,
0,
14.173531532287598
]
] | [
[
1.4408400058746338,
1.0071090459823608,
4.638264179229736
],
[
1.5257209539413452,
0.8234990239143372,
11.747366905212402
],
[
6.65492582321167,
-1.3823809623718262,
4.891831874847412
],
[
3.0290379524230957,
3.650949001312256,
11.910874366760254
],
... | [
true,
true,
true
] | Au24 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T341_5_sc_elastic_B222_dist03_0_18"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4475309070245267001803122 | 4475309070245267001803122217468569519533965457384024936138491458508791611366939172066358724693347610896485587823688609141989723242069427645409872879700202 | 2025-04-16T16:49:30 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -47.887062 | [
[
-0.9974917769432068,
-0.5357750058174133,
1.1172561645507812
],
[
0.23288744688034058,
0.2377723753452301,
-0.4319354295730591
],
[
0.741204559803009,
-1.620498538017273,
-1.2302474975585938
],
[
-0.34502482414245605,
-0.8076211214065552,
0.7206377983093... | [
[
19.228302001953125,
3.047377109527588,
0.5883340239524841
],
[
3.047377109527588,
9.54224967956543,
3.985819101333618
],
[
0.5883340239524841,
3.985819101333618,
16.727394104003906
]
] | true | null | null | null | null | null | 5.02542 | 1.779484 | null | CO_1217406393816000396979980 | 12174063938160003969799803880272210125458636475272362040402601965524824626721960366854420400355208942430909581360923128909574327817997090321956013355835246 | 13102850934955034396005898316162585316016998373634254327573236550169403484423760935480782709694270709711736040721187940823834605352842794366374224785878108 | [
[
2.9381139278411865,
-5.088962078094482,
0
],
[
2.9381139278411865,
5.088962078094482,
0
],
[
2.927299976348877,
0,
9.757667541503906
]
] | [
[
1.7081589698791504,
-0.6633390188217163,
3.321863889694214
],
[
7.441556930541992,
-0.9856910109519958,
8.54680347442627
],
[
2.5808138847351074,
2.138849973678589,
3.943650007247925
],
[
5.842319011688232,
-3.1580770015716553,
8.615047454833984
],
[... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_1_mp-1008634_elastic_B222_dist03_10_3"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3434/MD_8347049687157280079583434.json | null | {"materials-project-id": "mp-1008634", "hash": "8347049687157280079583434667263273816388137630326256401080207456507470855750258788840862477899526284023069142478620196051281972870714823401038867659050463", "id": "MD_8347049687157280079583434"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4483330167619244107901729 | 4483330167619244107901729549611591709740390687950796300848051370809545873026265095190530590966384716851263167588678033891790547595446197510064593921646453 | 2025-04-16T20:42:07 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -67.786125 | [
[
-0.26246580481529236,
-0.21157437562942505,
1.2335134744644165
],
[
-0.5880895256996155,
0.16744175553321838,
-0.08035694062709808
],
[
1.0227757692337036,
-0.3342428207397461,
-0.11966163665056229
],
[
-0.246855229139328,
-0.04331057891249657,
-0.978350... | [
[
-23.49164390563965,
-0.5846620202064514,
-0.022686999291181564
],
[
-0.5846610069274902,
-16.63133430480957,
-1.2027640342712402
],
[
-0.022686999291181564,
-1.2027640342712402,
-17.670305252075195
]
] | true | null | null | null | null | null | 1.621509 | 0.874081 | null | CO_8809600373222206342110350 | 8809600373222206342110350926279939918453952401145275360021419270276478779179543472796559939589518733203464302427234084923329923021186936751335077468609758 | 11289281294315097814782463428975190539568029105308377676765311969028774346067644953836841859847597226556300523853255204753574276995834457726527253857130185 | [
[
2.9777660369873047,
-6.704935073852539,
0
],
[
2.9777660369873047,
6.704935073852539,
0
],
[
0,
0,
14.173531532287598
]
] | [
[
1.4501310586929321,
1.1761770248413086,
4.65061616897583
],
[
1.620637059211731,
0.7741879820823669,
11.730121612548828
],
[
2.6054511070251465,
4.015060901641846,
4.98121976852417
],
[
2.971323013305664,
3.7822558879852295,
11.944695472717285
],
[
... | [
true,
true,
true
] | Au24 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_5_sc_elastic_B222_dist03_2_19"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4485012107259567643984620 | 4485012107259567643984620062544252754271449772532631407798289342028473389701425438525254983852286285082461958791925129593257383872863007436809346747856823 | 2025-04-16T19:01:02 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -72.534798 | [
[
1.1801942586898804,
-0.04624880105257034,
0.5076481103897095
],
[
0.5755278468132019,
0.6122809648513794,
-0.000039179998566396534
],
[
0.6827596426010132,
-0.7377582788467407,
-0.9399083256721497
],
[
0.3928932249546051,
-0.13820813596248627,
0.92311972... | [
[
236.68809509277344,
2.6280040740966797,
4.520199775695801
],
[
2.6280040740966797,
264.2844543457031,
0.34999001026153564
],
[
4.520199775695801,
0.34999001026153564,
206.69131469726562
]
] | true | null | null | null | null | null | 2.16046 | 1.243353 | null | CO_7401303129955068937899466 | 740130312995506893789946665766082521104608897035055984677774379795362066655301530975995140722086251621100397896328298347708903145932644718002197260261669 | 9390111155164139939079923190998560046537176418851788369429017441227221011329150033397647316922222080516522508276069614910153908738260106811055172738118397 | [
[
10.718164443969727,
0,
0
],
[
0,
7.502715110778809,
0
],
[
0,
0,
5.516769886016846
]
] | [
[
3.191011905670166,
2.112924098968506,
1.5402590036392212
],
[
3.2419919967651367,
2.111227035522461,
4.280467987060547
],
[
1.9240829944610596,
7.501132965087891,
1.2616150379180908
],
[
1.967223048210144,
7.495938777923584,
3.9909610748291016
],
[
... | [
true,
true,
true
] | Au32 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter2_3_j9Rw6C2osMGGmW84YS-gThlwm-YL_elastic_B222_dist03_3_341_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7394/MD_4239872089680469515317394.json | null | {"temperature": 341, "hash": "4239872089680469515317394083168472923064281028069384713387284089847697209551769898448782931946235807073613002187305245410958432283286745374659106491249032", "id": "MD_4239872089680469515317394"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4487563612468043479939093 | 448756361246804347993909342793183522453935433474477785463943129677473744956359656674987014894386596599469438499643860785952193365209410675754349206572156 | 2025-04-16T16:07:22 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -70.102135 | [
[
-0.4735310971736908,
-0.43405845761299133,
1.6239902973175049
],
[
-0.8253487944602966,
0.4317878484725952,
0.17905816435813904
],
[
0.652839183807373,
-1.0826793909072876,
-0.0597861185669899
],
[
0.6111891269683838,
-0.6885468363761902,
0.7397680282592... | [
[
6.257026195526123,
1.193647027015686,
-2.660007953643799
],
[
1.193647027015686,
8.156994819641113,
0.2916809916496277
],
[
-2.660007953643799,
0.2916809916496277,
13.276054382324219
]
] | true | null | null | null | null | null | 2.873591 | 1.334358 | null | CO_1139667414637523239060938 | 11396674146375232390609384624084261967317171508515648675436768544253601310234442378138789014007758349865823742364802219409977827493923567926082476290312511 | 11806978636518214332929099635715605104805998090071560962522791655932178087540086958370118576289806340246978223687720307424152078610773700289311883874920365 | [
[
2.9777660369873047,
-5.157641887664795,
0
],
[
2.9777660369873047,
5.157641887664795,
0
],
[
0,
0,
18.42559242248535
]
] | [
[
1.5599830150604248,
1.032981038093567,
4.666550159454346
],
[
1.6847800016403198,
0.8003870248794556,
11.812203407287598
],
[
2.7855489253997803,
4.038323879241943,
4.959504127502441
],
[
2.9639840126037598,
3.7826759815216064,
12.022956848144531
],
... | [
true,
true,
true
] | Au24 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_5_sc_elastic_B222_dist03_4_16"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4484980626902599830761283 | 4484980626902599830761283763285634767170723151641836618708747531260141575814477661730626847444201623799710388759014504613540659150052827057409672044467295 | 2025-04-16T20:48:50 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -26.924694 | [
[
-0.020025430247187614,
-2.8229880332946777,
-1.948544979095459
],
[
0.011916840448975563,
-2.829033374786377,
-1.9396905899047852
],
[
0.012186040170490742,
2.2795791625976562,
-2.419436454772949
],
[
0.003673180006444454,
2.279583215713501,
-2.424492120... | [
[
115.83255004882812,
0.009690999984741211,
0.0026229999493807554
],
[
0.009690999984741211,
649.2025146484375,
-0.003496000077575445
],
[
0.002621999941766262,
-0.003496000077575445,
421.4686584472656
]
] | true | null | null | null | null | null | 3.43131 | 3.376685 | null | CO_7661523391658740056755959 | 7661523391658740056755959570770375480560639375433522878885508838686776077491116832374467729181800616206110710405569476961361716883156563737192694477619404 | 4326488291020037939638316845891721655928634592286078602967046214316841457096351660020627943012227783261137344701381679561611433923111472429113369130198865 | [
[
10.718164443969727,
0,
0
],
[
0,
7.502715110778809,
0
],
[
0,
0,
5.516769886016846
]
] | [
[
2.6788899898529053,
3.100800037384033,
1.783416986465454
],
[
2.681087017059326,
3.0999879837036133,
4.541753768920898
],
[
2.679142951965332,
1.1956230401992798,
3.1726930141448975
],
[
2.6798980236053467,
1.1956119537353516,
0.41542699933052063
],
... | [
true,
true,
true
] | Au32 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_3_j9Rw6C2osMGGmW84YS-gThlwm-YL_elastic_B222_dist03_3_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4492216559351259533508952 | 4492216559351259533508952579843477075157169494757718977496537737813486131766504261233634239834520545848777046540272065454027933961086768334224463853919364 | 2025-04-16T18:44:52 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -69.513199 | [
[
-0.7116518020629883,
-0.9561895728111267,
-0.36324355006217957
],
[
-0.7207934260368347,
-0.9319976568222046,
-0.3675822913646698
],
[
-0.2023588865995407,
0.3580242991447449,
-0.24021613597869873
],
[
-0.21308845281600952,
0.3535405695438385,
-0.2356731... | [
[
7.779015064239502,
-0.007613999769091606,
0.0656379982829094
],
[
-0.007613999769091606,
62.80805206298828,
37.0238151550293
],
[
0.0656369999051094,
37.0238151550293,
49.78718185424805
]
] | true | null | null | null | null | null | 1.708115 | 0.853561 | null | CO_2553130610157494308088448 | 2553130610157494308088448352763552771176524038318041556164477435903576314954303382211292006016474485339388898360037593865333961852977348481739627517541425 | 6753045627871537758926890721148942941763663096398510114867069950534738162916563145158800787311764120815722051446354943599899172867811264996613471369788106 | [
[
2.9777660369873047,
-5.157641887664795,
1.547292947769165
],
[
2.9777660369873047,
5.157641887664795,
-1.547292947769165
],
[
0,
0,
14.173531532287598
]
] | [
[
1.419638991355896,
0.7634180188179016,
4.6580610275268555
],
[
1.4222749471664429,
0.759086012840271,
11.745856285095215
],
[
2.6204960346221924,
3.0938239097595215,
4.232677936553955
],
[
2.6206929683685303,
3.0909318923950195,
11.317976951599121
],
... | [
true,
true,
true
] | Au24 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T341_5_sc_elastic_B222_dist03_9_19"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4497850093668059627630504 | 4497850093668059627630504921146429120229792507361568253125144365412418764642362116104419304215082964103228701645104959976489577671853558178772596804792680 | 2025-04-16T15:44:05 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -45.744526 | [
[
0.12910249829292297,
-0.4417983293533325,
-0.2337111085653305
],
[
-0.3777838349342346,
-0.12415888905525208,
-0.5550093650817871
],
[
0.18964600563049316,
-0.3109606206417084,
-0.2838219702243805
],
[
0.26371848583221436,
0.19007326662540436,
-0.1424765... | [
[
-12.243030548095703,
0.3171690106391907,
-0.12268199771642685
],
[
0.3171690106391907,
-11.843937873840332,
1.759842038154602
],
[
-0.12268199771642685,
1.759842038154602,
-10.285382270812988
]
] | true | null | null | null | null | null | 0.682767 | 0.402248 | null | CO_9932140250180851618607878 | 9932140250180851618607878668413517296580841283151613691551434020900551110740771767931301016269812398051909554528482129084623921437797004953193376440760973 | 9623568382946111633894873598084058828367852576394828241848563310548326798123656016447805333512192053960698495754839610075114837254867990117990404678294650 | [
[
6.618075847625732,
0,
0
],
[
0,
6.618075847625732,
0
],
[
0,
0,
8.603499412536621
]
] | [
[
0.029758000746369362,
0.05961599946022034,
8.431461334228516
],
[
0.046128999441862106,
6.452035903930664,
3.3425819873809814
],
[
6.4793901443481445,
3.471379041671753,
8.59595012664795
],
[
6.575084209442139,
3.429018974304199,
3.568031072616577
],
... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T341_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_4_16"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4498219211818434029020925 | 4498219211818434029020925250595125996338201993368260441042397780330239375753324939761099314366805147624520658946050106394642813320499341459661210853560109 | 2025-04-17T18:37:27 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -45.043877 | [
[
0.2520606815814972,
-0.51175457239151,
-0.6099696755409241
],
[
0.596290111541748,
1.0486063957214355,
0.6908557415008545
],
[
-0.013659000396728516,
-0.01574154943227768,
0.1397436559200287
],
[
0.48768332600593567,
0.12206882983446121,
-0.1102853268384... | [
[
-6.893723011016846,
1.1281360387802124,
0.2961379885673523
],
[
1.1281360387802124,
-3.9304869174957275,
3.8277640342712402
],
[
0.2961379885673523,
3.8277640342712402,
-9.109951972961426
]
] | true | null | null | null | null | null | 1.618069 | 0.809665 | null | CO_1211308822664255531705299 | 12113088226642555317052995225624202806453487378720965994243392798410530779292408226591299254643191213171371454127033726956895270133952122937080953097458848 | 12834059478538778398959654510585793144106178079666434514007072771547600612581750860949757911858530373112658555062326098981190050078508067189292958292906265 | [
[
6.618075847625732,
0,
0
],
[
0,
6.618075847625732,
0
],
[
0,
0,
8.603499412536621
]
] | [
[
0.0758569985628128,
0.11899200081825256,
8.16071605682373
],
[
0.05930599942803383,
6.259558200836182,
3.246479034423828
],
[
6.388882160186768,
3.587507963180542,
8.490599632263184
],
[
6.523896217346191,
3.5572431087493896,
3.7503600120544434
],
[
... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_4_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4500618434116448102357952 | 4500618434116448102357952642185514231122381262297274277491830836670685873055201523683992380726212381030757649387647214793471180776927478330443088455734239 | 2025-04-16T15:09:28 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -90.588104 | [
[
0.32214590907096863,
-0.8494138717651367,
0.5921306014060974
],
[
0.48142603039741516,
-0.10899090021848679,
-1.0304312705993652
],
[
1.06302809715271,
-0.7453412413597107,
-0.047677189111709595
],
[
0.13897496461868286,
0.08495205640792847,
0.0356842912... | [
[
-22.119197845458984,
-4.030910015106201,
0.27041900157928467
],
[
-4.030910015106201,
-22.380876541137695,
-0.6203150153160095
],
[
0.27041900157928467,
-0.6203150153160095,
-11.08708667755127
]
] | true | null | null | null | null | null | 3.908334 | 1.065482 | null | CO_1026551658866340693822642 | 10265516588663406938226424852494525138924544363713143768390402761090288667550327464464990401626657716190349467793171259150949199232340951490907929131308846 | 9804443851045537256196558284677429486504243511912699127454287826230925194497867733234698272772728389923141942804006398490672927166114948584798780408519552 | [
[
8.342576026916504,
0,
0
],
[
0,
8.342576026916504,
0
],
[
0,
0,
10.845349311828613
]
] | [
[
0.627170979976654,
7.452179908752441,
7.081007957458496
],
[
5.679570198059082,
6.526234149932861,
3.628887891769409
],
[
0.19256900250911713,
2.240889072418213,
8.251175880432129
],
[
3.3677260875701904,
3.008918046951294,
4.005125999450684
],
[
... | [
true,
true,
true
] | Au32 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter2_0_mp-81_elastic_B222_dist03_4_1364_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0155/MD_5802351884950743403240155.json | null | {"materials-project-id": "mp-81", "temperature": 1364, "hash": "5802351884950743403240155101175209785379148482706010861903977928767624219323869704902217997391434823531523222691809333538316022814633059297218361687402580", "id": "MD_5802351884950743403240155"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4495897599292394853100351 | 4495897599292394853100351286670798908135423825234307234414463401132673364782944141754964292770205069202394968510127735619185220408890042994729406166749646 | 2025-04-16T21:52:07 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -45.440823 | [
[
-0.1802271157503128,
-0.8557671308517456,
0.15939365327358246
],
[
-0.4009779393672943,
-0.17801551520824432,
-0.15401610732078552
],
[
0.37590736150741577,
-0.5947568416595459,
-0.5192886590957642
],
[
-0.009969200007617474,
-0.29167765378952026,
0.3160... | [
[
-12.320244789123535,
0.7559999823570251,
-0.649167001247406
],
[
0.7559999823570251,
-11.46279239654541,
-0.9704269766807556
],
[
-0.649167001247406,
-0.9704269766807556,
-11.922969818115234
]
] | true | null | null | null | null | null | 1.09052 | 0.563822 | null | CO_3525391865779524168283457 | 3525391865779524168283457719821426002481010839677540908355631748692556464063468056856412462296232910344843032224939383214980050029662866936499467786589982 | 12587110525857015815074300200222048372649383205377923906097885990338727422941659942764732024835498463545431761544073817323023054403437009873357972518596242 | [
[
6.618075847625732,
0,
0
],
[
0,
8.603499412536621,
0
],
[
0,
0,
6.618075847625732
]
] | [
[
6.57554292678833,
8.573637962341309,
6.551077842712402
],
[
0.12532800436019897,
8.43160343170166,
3.2602529525756836
],
[
6.524884223937988,
3.5737740993499756,
6.564741134643555
],
[
6.558446884155273,
3.5200319290161133,
3.4819560050964355
],
[
... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T341_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_2_13"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4502305678791574323506773 | 4502305678791574323506773657739358189308894605027143887597316967737181881309593997198966352513334246596682058727054312966055396979281218358878282162760326 | 2025-04-16T21:12:08 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -98.610733 | [
[
2.112285852432251,
1.661958932876587,
2.1191930770874023
],
[
-0.573024332523346,
-1.4382312297821045,
2.136098623275757
],
[
1.3789335489273071,
-0.8844489455223083,
-1.3069124221801758
],
[
-2.084528684616089,
1.9361951351165771,
0.3338279128074646
]... | [
[
58.05953598022461,
-3.6212170124053955,
-2.431942939758301
],
[
-3.6212170124053955,
56.58639144897461,
0.5239310264587402
],
[
-2.431942939758301,
0.5239310264587402,
56.85835647583008
]
] | true | null | null | null | null | null | 3.422695 | 1.043255 | null | CO_1021155121052031104857228 | 10211551210520311048572289843741794067072741980639031077633551142134964635111291662916188293927832319316014741839501262820531877152020445918735853769441175 | 10748013597273172916680837461726426642490234537792710121571241919794397030253976914854950559063995184870399564451302738199201237134129762110049704655778055 | [
[
8.279999732971191,
0,
0
],
[
0,
8.279999732971191,
0
],
[
0,
0,
8.279999732971191
]
] | [
[
7.816866874694824,
7.90376615524292,
7.826120853424072
],
[
2.507467031478882,
2.507767915725708,
7.816122055053711
],
[
7.781386852264404,
2.5864338874816895,
2.5119409561157227
],
[
2.527566909790039,
7.840746879577637,
2.389496088027954
],
[
4... | [
true,
true,
true
] | Au33 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 33 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_0_mp-81_interstitials_FCC2_interTd_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3121/MD_5617536114279664739553121.json | null | {"materials-project-id": "mp-81", "hash": "5617536114279664739553121544685539993219113254926906641737059522710691471491090057883606157395283458892818641980295244588299336253533146461028242630188076", "id": "MD_5617536114279664739553121"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4524146055817377445751901 | 4524146055817377445751901775710710921532590105027696025405153850104661971165019820222384667706235494086958847977003993121288998747082410452726620023757883 | 2025-04-16T17:39:46 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -73.112312 | [
[
-0.5466747283935547,
-0.04425003007054329,
0.8646314740180969
],
[
0.503821849822998,
-0.16994303464889526,
1.407171607017517
],
[
0.3233160376548767,
-1.0155436992645264,
-0.3711290657520294
],
[
1.0109226703643799,
-0.9554834961891174,
1.12118279933929... | [
[
21.252744674682617,
0.08115000277757645,
-1.5425180196762085
],
[
0.08115000277757645,
12.353804588317871,
-2.378952980041504
],
[
-1.5425180196762085,
-2.378952980041504,
24.54113006591797
]
] | true | null | null | null | null | null | 3.520705 | 1.345491 | null | CO_1200708711544693590364574 | 12007087115446935903645743699328348905092519697923165582322666287999699767490119433891200433101764541797040077886860350606252021764647030528050606704799658 | 2889214326157845038267540737139958001140382428076234037244746181455237947453701112598873454650439049944418013829552298644547068634144214122470008556755773 | [
[
2.9777660369873047,
-5.157641887664795,
0
],
[
2.9777660369873047,
5.157641887664795,
0
],
[
-4.2520599365234375,
0,
14.173531532287598
]
] | [
[
1.5606880187988281,
1.015866994857788,
4.746189117431641
],
[
1.5580010414123535,
1.0199439525604248,
11.565389633178711
],
[
-0.16341599822044373,
-1.1113970279693604,
5.000817775726318
],
[
-0.07878199964761734,
-1.1811399459838867,
11.805130958557129
... | [
true,
true,
true
] | Au24 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_5_sc_elastic_B222_dist03_11_5"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4528925756794571131439085 | 4528925756794571131439085731307796622765141502692584068625843141508510888392222634971443421867575743658733292132891144400531388521237036321919967179568716 | 2025-04-16T20:33:21 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -37.482719 | [
[
1.5258032083511353,
-0.7384328246116638,
-0.4574055075645447
],
[
1.4553879499435425,
-0.4689137935638428,
0.28862783312797546
],
[
-1.5870251655578613,
-0.9041330218315125,
-0.5572158098220825
],
[
1.433021903038025,
-0.9761121869087219,
0.0280777607113... | [
[
237.37594604492188,
13.967775344848633,
11.561372756958008
],
[
13.967775344848633,
259.5444030761719,
3.88747501373291
],
[
11.561372756958008,
3.88747501373291,
291.3371276855469
]
] | true | null | null | null | null | null | 2.227419 | 1.430625 | null | CO_3162925742133555536779123 | 3162925742133555536779123397088381765648972045396333493122322904736279354414197612033554941209834881096369275115076383468735288462118432068317639566979403 | 212368212007589073277844419718306827598466455311768475023031704010875929133096049117695813127944804072222792801265832987112793898841916347208301891362428 | [
[
4.679926872253418,
0,
0
],
[
-0.8905119895935059,
4.594420909881592,
0
],
[
0,
0,
14.173531532287598
]
] | [
[
-0.10285600274801254,
1.0180460214614868,
3.870239019393921
],
[
1.4566869735717773,
1.495879054069519,
11.026328086853027
],
[
-0.07623399794101715,
3.2966809272766113,
5.017911911010742
],
[
1.597180962562561,
3.6990649700164795,
12.185013771057129
]... | [
true,
true,
true
] | Au24 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter1_iter1a_5_sc_elastic_B222_dist03_3_341_2",
"Au_iter_all_Au_iter1_iter1a_5_sc_elastic_B222_dist03_3_341_18"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7394/MD_4239872089680469515317394.json | null | {"temperature": 341, "hash": "4239872089680469515317394083168472923064281028069384713387284089847697209551769898448782931946235807073613002187305245410958432283286745374659106491249032", "id": "MD_4239872089680469515317394"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1015831289388501232049688 | 10158312893885012320496884355762933382766702827941461375367178848200532299112263413021610590734234665208964579614686478247071661938902668335833220548351065 | 2025-04-16T16:47:21 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -46.003345 | [
[
-0.4642123878002167,
0.03437529876828194,
0.46200472116470337
],
[
-0.4430772364139557,
0.05019449070096016,
0.46023261547088623
],
[
0.0018003700533881783,
0.0011724800569936633,
1.458290934562683
],
[
-0.003476849989965558,
0.007935780100524426,
1.4443... | [
[
17.716142654418945,
-0.06939899921417236,
-0.047143999487161636
],
[
-0.06939899921417236,
25.16919708251953,
-27.35036277770996
],
[
-0.047143999487161636,
-27.35036277770996,
36.653751373291016
]
] | true | null | null | null | null | null | 1.458293 | 0.833097 | null | CO_1336532704599694292989246 | 13365327045996942929892468735929426670596249697273758009305600647197686438868518357861748695518880475817082422080118505480255231488044844638880511036499208 | 8336911289558052770719874305011583508661440456028801438892586702754119792216551552047022817772660793356749508000424760539102488817690828793137604748983364 | [
[
2.9381139278411865,
-5.088962078094482,
-1.526689052581787
],
[
2.9381139278411865,
5.088962078094482,
1.526689052581787
],
[
0,
0,
9.757667541503906
]
] | [
[
1.5867589712142944,
-0.6574580073356628,
3.5266380310058594
],
[
1.5849920511245728,
-0.6589189767837524,
8.40919017791748
],
[
2.933521032333374,
1.7738059759140015,
3.8290040493011475
],
[
2.9352989196777344,
1.7726969718933105,
8.706727027893066
],
... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T341_1_mp-1008634_elastic_B222_dist03_8_14"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3434/MD_8347049687157280079583434.json | null | {"materials-project-id": "mp-1008634", "hash": "8347049687157280079583434667263273816388137630326256401080207456507470855750258788840862477899526284023069142478620196051281972870714823401038867659050463", "id": "MD_8347049687157280079583434"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1050974161853472115726912 | 10509741618534721157269129856882992099293293953683794334632360060097302019578883909410807737101210055471153401426952541036591097709323124874078129690788334 | 2025-04-16T18:55:31 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -88.017036 | [
[
0.17168502509593964,
0.10424044728279114,
0.3309796452522278
],
[
1.5671571493148804,
-0.5257866382598877,
-0.14685671031475067
],
[
0.24412299692630768,
-0.8526584506034851,
-0.31933411955833435
],
[
0.36209341883659363,
-0.7929462194442749,
0.651437938... | [
[
-5.267642021179199,
-0.2405710071325302,
-5.4854631423950195
],
[
-0.2405710071325302,
-18.854598999023438,
-4.961877822875977
],
[
-5.4854631423950195,
-4.961877822875977,
-18.281585693359375
]
] | true | null | null | null | null | null | 4.266462 | 1.108032 | null | CO_4490720255211889313155466 | 4490720255211889313155466638727497007985410145907406382317363375132583771334265925991812561391232201341734945329326203505928326674908460289856015109389982 | 8875786295246814524267358348642492899028337870229021834571028508571754145883678963241930246769870731275320618730416709254932413722728463856556343397607659 | [
[
10.718164443969727,
0,
0
],
[
0,
10.718164443969727,
0
],
[
0,
0,
7.1718010902404785
]
] | [
[
0.18688300251960754,
5.631762981414795,
6.11680793762207
],
[
1.490393042564392,
6.126351833343506,
2.316786050796509
],
[
1.4146900177001953,
0.6224079728126526,
1.5981500148773193
],
[
4.408991813659668,
10.619000434875488,
0.7012730240821838
],
[
... | [
true,
true,
true
] | Au32 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter1_iter1a_3_j9Rw6C2osMGGmW84YS-gThlwm-YL_elastic_B222_dist03_4_1364_14"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0068/MD_1264354947487208849710068.json | null | {"temperature": 1364, "hash": "12643549474872088497100687098404468152423376540179013958153119486947389457002573130933758159554339339877527278112410788782669771748101262606045573171084672", "id": "MD_1264354947487208849710068"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1051615216604297302315745 | 10516152166042973023157451538274014440554871660526918225331867848726770575294783934423755605966288968020678464275870685406981224803451975562951601835762542 | 2025-04-16T20:33:11 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -13.621162 | [
[
-0.018515529111027718,
-0.019344160333275795,
-6.7362141609191895
],
[
0.038379788398742676,
-0.026122769340872765,
3.439218759536743
],
[
-0.009831789880990982,
-0.011942249722778797,
-6.658289432525635
],
[
0.0015076600247994065,
-0.052932508289813995,
... | [
[
156.74774169921875,
-0.0006649999995715916,
-0.0012540000025182962
],
[
-0.0006649999995715916,
156.7469024658203,
0.05772000178694725
],
[
-0.0012540000025182962,
0.05772000178694725,
323.3615417480469
]
] | true | null | null | null | null | null | 6.759328 | 5.068928 | null | CO_6845040750426078115837843 | 6845040750426078115837843284837785551318124105179531374628462514303260119934093631222513299895644199755923113707711347994176396293266743942071996425485896 | 13401658513601083869113402557142108100560370729410705411691071438889723427969693591701024039808735488674614735682695549986575728653301330595873427264836571 | [
[
6.618075847625732,
0,
0
],
[
0,
6.618075847625732,
0
],
[
0,
0,
4.63265323638916
]
] | [
[
0.0010979999788105488,
6.615612983703613,
0.9037860035896301
],
[
6.616310119628906,
6.615519046783447,
3.1411759853363037
],
[
0.0003100000030826777,
3.3116140365600586,
0.9038910269737244
],
[
0.00012099999730708078,
3.313422918319702,
3.14165997505188... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_5_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1050676510005752964646243 | 10506765100057529646462435548899742099065081828912477609216348685805848505996366506976434579859098651027994758317297087891273711593609380634653142684590802 | 2025-04-16T21:22:14 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -96.029938 | [
[
1.568015456199646,
1.0241097211837769,
1.6284189224243164
],
[
-0.19675494730472565,
-0.8000550866127014,
1.4613358974456787
],
[
0.8638916611671448,
-0.34650444984436035,
-0.6377911567687988
],
[
-1.6967906951904297,
1.5023499727249146,
0.62438422441482... | [
[
68.22725677490234,
-2.692154884338379,
-1.5865830183029175
],
[
-2.692154884338379,
66.60204315185547,
0.3888849914073944
],
[
-1.5865830183029175,
0.3888849914073944,
66.01365661621094
]
] | true | null | null | null | null | null | 6.373302 | 2.189059 | null | CO_4742148156841684346981124 | 4742148156841684346981124373899239230521308934274883337621710627729441972964493765125091120802588134141288783202955286039583772765686381345147842554642233 | 10163966093954761608684021004307008735073401413809083377800897544246344258040428249157489321806024630921612275466557619059275763855680613981429786971642070 | [
[
8.279999732971191,
0,
0
],
[
0,
8.279999732971191,
0
],
[
0,
0,
8.279999732971191
]
] | [
[
7.796625137329102,
7.883263111114502,
7.802387237548828
],
[
2.5225729942321777,
2.52030611038208,
7.795385837554932
],
[
7.766270160675049,
2.5945119857788086,
2.5259459018707275
],
[
2.5509989261627197,
7.820199966430664,
2.400768995285034
],
[
... | [
true,
true,
true
] | Au33 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 33 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T1364_0_mp-81_interstitials_FCC2_interTd_13"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3121/MD_5617536114279664739553121.json | null | {"materials-project-id": "mp-81", "hash": "5617536114279664739553121544685539993219113254926906641737059522710691471491090057883606157395283458892818641980295244588299336253533146461028242630188076", "id": "MD_5617536114279664739553121"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1051226288555270625777736 | 10512262885552706257777361170640527973177168292401620656870889358740250490786127420001875166266393483971122839506678443827576109256140819981537029582314611 | 2025-04-16T21:21:56 | DS_iie3c31ar46x_0 | 1 | VASP | DFT-PBE | -50.497505 | [
[
-0.5504254102706909,
-0.10632044076919556,
0.5677523016929626
],
[
0.013561880216002464,
0.04720744118094444,
-0.13763651251792908
],
[
0.2723064720630646,
-0.5533549189567566,
-0.2668730914592743
],
[
-0.08907350897789001,
-0.34716856479644775,
0.251462... | [
[
2.2636969089508057,
1.1732590198516846,
-0.2733440101146698
],
[
1.1732590198516846,
0.8514490127563477,
0.671546995639801
],
[
-0.2733449935913086,
0.671546995639801,
3.037642002105713
]
] | true | null | null | null | null | null | 1.560913 | 0.629699 | null | CO_2981251696911631815038867 | 2981251696911631815038867026670151971713630255866278663591462146498740902664184907168086540512387749828389083704118382775530384261284043490177058196996107 | 1468440344181522772710467019767973825547357004379323894771363818181501638116332820182426058642600932257172767287368636975504440687116961757638503018226106 | [
[
2.9381139278411865,
-5.088962078094482,
0
],
[
2.9381139278411865,
5.088962078094482,
0
],
[
2.927299976348877,
0,
9.757667541503906
]
] | [
[
1.6115620136260986,
-0.7610819935798645,
3.469054937362671
],
[
7.409182071685791,
-0.9114400148391724,
8.55079460144043
],
[
2.767853021621704,
1.939816951751709,
3.8172500133514404
],
[
5.872476100921631,
-3.2637109756469727,
8.56739616394043
],
[
... | [
true,
true,
true
] | Au16 | Au | A | [
"Au"
] | [
1
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Au_iter_all_Au_iter0_T341_1_mp-1008634_elastic_B222_dist03_10_18"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3434/MD_8347049687157280079583434.json | null | {"materials-project-id": "mp-1008634", "hash": "8347049687157280079583434667263273816388137630326256401080207456507470855750258788840862477899526284023069142478620196051281972870714823401038867659050463", "id": "MD_8347049687157280079583434"} | {"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": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |