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_4933302830666750230664609 | 4933302830666750230664609405354428977557548856144040290198804713529199146371629331703426361433771098215164387385245815707045798233401741812099181815429056 | 2025-04-16T21:22:14 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -131.822961 | null | null | null | null | CO_5462357601832849636771157 | 546235760183284963677115733566614049207828436967589369968652913670286450699319292149963521355632495138423919758603735676518031403646775610258585599615685 | 7972591831741365597955713564974234891240212414087080120476188120094656179818630932533673137264305102673134124364608728959738269335472031245277757229103726 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0354003906
]
] | [
[
0.060791864600032094,
0.06593020590000388,
3.453913037000031
],
[
2.6895258010000114,
0.03459742609997156,
3.3106092638999804
],
[
10.027041899300043,
8.724457448100027,
3.3697788405999853
],
[
3.7781205015000086,
2.399966197599983,
3.498008400399944
]... | [
true,
true,
true
] | CCo14Cu14Fe16Mo14Ni6O | CCo14Cu14Fe16Mo14Ni6O | A16B14C14D14E6FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.21212121212121213,
0.21212121212121213,
0.24242424242424243,
0.21212121212121213,
0.09090909090909091,
0.015151515151515152
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
27,
27,
27,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_130"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/3724/MD_5866674677540727836163724.json | null | {"energy": -106.79480578611286, "id": "MD_5866674677540727836163724", "hash": "586667467754072783616372484657225446444346474042697175682099792361830407740762568665405511549246856599086295536085623767914104283142423218129424001911"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1005924013750930965342988 | 10059240137509309653429883527089756114779685057185938998907751962288819247269440291002537367128910376598833597130415712483854763204065908055407683536806254 | 2025-04-17T17:35:57 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -143.4213 | null | null | null | null | CO_1458188899745523392987233 | 1458188899745523392987233116881714478544077204058640555328078621927811193471432857243120812268539981690042268407904196346420679602154539898398765333935410 | 12501703362330230350949655364363215817629911781176728380576954692743378528713954264434825513076937724243619184057335120770952949182789661125565769920961868 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
15.089509393269326,
8.68785082986535,
14.037558537698356
],
[
4.996817437731815,
0.07736765774439867,
13.845995373288558
],
[
7.538739021829256,
4.32559942880826,
14.00417078149242
],
[
10.024056726714775,
4.368848212769548,
13.959611453975999
],
[
... | [
true,
true,
true
] | CCo6Cu14Fe23Mo7Ni14O | CCo6Cu14Fe23Mo7Ni14O | A23B14C14D7E6FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.09090909090909091,
0.21212121212121213,
0.3484848484848485,
0.10606060606060606,
0.21212121212121213,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_73"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/3234/MD_9297946293324197325413234.json | null | {"energy": -106.79480578611286, "id": "MD_9297946293324197325413234", "hash": "9297946293324197325413234700826171354340459308041233448991347329810266843250725551104924955401504584881283277487765547019118946956707360412170484709490417"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1007130287060684043881854 | 10071302870606840438818549818332874568520019391873891717573266686678811649261378449343702165938000356604883293579788121120643010676225321631121086717359003 | 2025-04-16T15:09:30 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -128.48484 | null | null | null | null | CO_6765099002460838890965665 | 6765099002460838890965665920733783239361226908887929402596499344993179196052641953361931331766825997064822512112052877942035265191977125357574101152737275 | 7817783361894423569074383471723206165432992532385664847968584740713245793200774223333352667084844100277640397136961791182967025496481461862853632073831170 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
15.066396701847701,
8.66366647208407,
14.010238168891147
],
[
10.100790651961203,
8.723098905677121,
13.995766291073963
],
[
7.573544791828,
4.373187405582178,
14.001210026824882
],
[
1.254792439078505,
0.6712978785130735,
15.99240087697356
],
[
... | [
true,
true,
true
] | CCo10Cu19Fe20Mo4Ni11O | CCo10Cu19Fe20Mo4Ni11O | A20B19C11D10E4FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.15151515151515152,
0.2878787878787879,
0.30303030303030304,
0.06060606060606061,
0.16666666666666666,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_59"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/0291/MD_6299389841206186625200291.json | null | {"energy": -106.79480578611286, "id": "MD_6299389841206186625200291", "hash": "6299389841206186625200291036802395961696973048776704595658234076510564443806700942281401266669136550819223301665698930082701669788426740177107185667881794"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_4435472522907030618476701 | 4435472522907030618476701584759412997602316581795479065748620242633571639168754329190154208844465601467607524580762930858142623390712627940283236127573147 | 2025-04-16T21:43:16 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -146.89092 | null | null | null | null | CO_1222160045752254020080454 | 12221600457522540200804547467462368897743211296479426435813753074419208906771695704201398914032727407475845503358462946638165242130758411135023622957947630 | 5127195502262238008191033011882888360879942260462235025365239017574915108941547980674504744773010816204682005779167741689880077214630616652456584531131128 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
10.061139574708955,
0.028502688793916466,
13.950307636906901
],
[
10.062080731198352,
8.710558004451007,
14.013184866459353
],
[
1.2622384469109702,
2.175540192519181,
13.999024108472328
],
[
3.7906399855042863,
2.2042042418971204,
14.004620857114574
]... | [
true,
true,
true
] | CCo7Cu14Fe19Mo8Ni16O | CCo7Cu14Fe19Mo8Ni16O | A19B16C14D8E7FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.10606060606060606,
0.21212121212121213,
0.2878787878787879,
0.12121212121212122,
0.24242424242424243,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_6"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/1543/MD_3517793044161191024361543.json | null | {"energy": -106.79480578611286, "id": "MD_3517793044161191024361543", "hash": "3517793044161191024361543765647612092822546738362426077093379243015298868145603201732554260176796047868624673556145161967973063405798084769188094508098577"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_4459995165362188108238240 | 4459995165362188108238240436671540760495028645207205530892908346541730756771718702824217763002041103108955349204993894054303956680554793215216135360407062 | 2025-04-16T20:27:55 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -113.58778 | null | null | null | null | CO_8903616302007627819673945 | 890361630200762781967394501753735820614762142570344649060062675745156970061571758644327759995238435778153705704719833861124668135475749102056405936508806 | 8157587542797589280012359450775876009194396040342691355626591749577337836997235664970001664161906473235884888882381326469118289523347967908653263892578421 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0400009155
]
] | [
[
0.12135530630003222,
0.11594245750002355,
0.7828512151999737
],
[
2.535027355299956,
0.029172748699972252,
0.7318728964000223
],
[
10.024083111599978,
8.716309286199978,
0.6933462423999938
],
[
1.2673653485000007,
2.1739405835999985,
0.6431638619999642
... | [
true,
true,
true
] | CCo12Cu13Fe11Mo14Ni14O | CCo12Cu13Fe11Mo14Ni14O | A14B14C13D12E11FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.18181818181818182,
0.19696969696969696,
0.16666666666666666,
0.21212121212121213,
0.21212121212121213,
0.015151515151515152
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_177"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/3969/MD_1198560472149046065293969.json | null | {"energy": -106.79480578611286, "id": "MD_1198560472149046065293969", "hash": "11985604721490460652939697564935655064722833281559429015567195219409985189962202455340760640798858398528544819405723156143115763096704432791199075360323663"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_4462403553956801481381600 | 4462403553956801481381600211584206144420168103910536885616889144021623465259178947192003810469715935637074893372962872220594904493777158117032178261258944 | 2025-04-16T20:37:32 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -135.399 | null | null | null | null | CO_3587456629582416316441334 | 3587456629582416316441334742278142954999174800291644112615227454028814423870762151084937699925145116844980560485621476869829071527788541671143025435973211 | 2468512651785359155789325453828676320324697559278218761458742489223037432572261925148285029392348098770278458192008340265572799651240492534132562560567345 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
15.089509393269326,
8.68785082986535,
14.037558537698356
],
[
4.996817437731815,
0.07736765774439867,
13.845995373288558
],
[
7.538739021829256,
4.32559942880826,
14.00417078149242
],
[
10.024056726714775,
4.368848212769548,
13.959611453975999
],
[
... | [
true,
true,
true
] | CCo6Cu14Fe23Mo7Ni14O | CCo6Cu14Fe23Mo7Ni14O | A23B14C14D7E6FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.09090909090909091,
0.21212121212121213,
0.3484848484848485,
0.10606060606060606,
0.21212121212121213,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_75"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/0189/MD_1126379025734928676170189.json | null | {"energy": -106.79480578611286, "id": "MD_1126379025734928676170189", "hash": "11263790257349286761701894366313155293252938257244064368711452542642789761374561758514199838651147250925353692191171627905887377289898062084136318357124775"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_4482277497836300414641115 | 4482277497836300414641115834262519998212780702321386453962280063213784766502739629562011682206040977275438205967675058654685665584831852227709485584954178 | 2025-04-16T18:08:07 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -131.979311 | null | null | null | null | CO_7168768992388233770047163 | 7168768992388233770047163121422331043741769744829870265057731270015864314411473375604617031568646359195789285505177359993348518516908411694573430995478455 | 12475171060362016834241768356042658760669227543107992620363253020530761791672566399958429016300788068976647599249696404099904376886641461612115009457456071 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0400009155
]
] | [
[
5.045530950600009,
8.712034320700003,
1.2928694234999678
],
[
1.2707941377999996,
2.1318322412000192,
1.0571754251000471
],
[
3.8287409388999993,
2.16808899660001,
1.0626596348000632
],
[
1.1770271516000146,
0.813093517700001,
3.2903535596999887
],
[... | [
true,
true,
true
] | CCo14Cu13Fe11Mo13Ni13O | CCo14Cu13Fe11Mo13Ni13O | A14B13C13D13E11FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.21212121212121213,
0.19696969696969696,
0.16666666666666666,
0.19696969696969696,
0.19696969696969696,
0.015151515151515152
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_154"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/6665/MD_8160956727094689171376665.json | null | {"energy": -106.79480578611286, "id": "MD_8160956727094689171376665", "hash": "8160956727094689171376665842307649226906625586068725526513597830977379584853715378109415653968543194879039626767950438398360421060365272438886683921846751"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_4611072415882368463404837 | 4611072415882368463404837008809949981951099957877889193637392422713660474415347009181417915786552255581692759790811364356768167258226136305060487209556498 | 2025-04-16T17:14:02 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -138.37692 | null | null | null | null | CO_2255441952847141576297599 | 2255441952847141576297599721101272293364313860461649260934811191882677695184840649023105620958488403191297684674813920744483734859928293630279085731203289 | 9367018664339216176062294205164887164518968029118509934059877908285016719685778953166741503738525888473932722582086793776913603258496219110779354647865923 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
10.067217943369226,
0.026627288972926308,
13.941766621731981
],
[
10.06288115092881,
8.71283403092734,
14.000922621226595
],
[
1.265176630073701,
2.1806953231155344,
13.997483235153679
],
[
3.7888930500205795,
2.20885437900485,
14.00170286637992
],
[... | [
true,
true,
true
] | CCo7Cu16Fe19Mo7Ni15O | CCo7Cu16Fe19Mo7Ni15O | A19B16C15D7E7FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.10606060606060606,
0.24242424242424243,
0.2878787878787879,
0.10606060606060606,
0.22727272727272727,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_42"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/0116/MD_1243169028477963984680116.json | null | {"energy": -106.79480578611286, "id": "MD_1243169028477963984680116", "hash": "1243169028477963984680116874582917840538021248169102458643755614575663160123885268425965953414314375401631349042574114912348288351908332051625943177622807"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1058830916768952563500234 | 1058830916768952563500234503415541139379478535925531947355347081375909157752882841838181644649307689643625858414883319782894296743418633927378434879880377 | 2025-04-16T16:10:44 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -127.42884 | null | null | null | null | CO_1068379581127495497922774 | 10683795811274954979227749303548528843990054838939458294542907356595009908599914636287190602022115591097374994144896507710677643999244505675659306032563926 | 12496678721794269742603133282372004902631710647121574668914941064037333269911318749475769736451018072066532042218476669597271309529788463465724601811330386 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
15.086005984361632,
8.692867504958821,
14.018050088749561
],
[
4.996292145248843,
0.07735388720333136,
13.842993922417207
],
[
7.532739201533108,
4.3253189867307285,
14.020787005515869
],
[
10.022875669787831,
4.365661437932201,
13.978316907935913
],
... | [
true,
true,
true
] | CCo7Cu15Fe22Mo5Ni15O | CCo7Cu15Fe22Mo5Ni15O | A22B15C15D7E5FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.10606060606060606,
0.22727272727272727,
0.3333333333333333,
0.07575757575757576,
0.22727272727272727,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_95"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/1311/MD_8878282501765528203171311.json | null | {"energy": -106.79480578611286, "id": "MD_8878282501765528203171311", "hash": "8878282501765528203171311958677583028811500160381918653859692540756599103333542458208984343099955052542042756459789028892561813253646204165234628394608365"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_4656132647003890492813190 | 4656132647003890492813190511582633156042369845522184170563082521642793903031511548062889036861888325199586553542719688859004955697924121595409185616176803 | 2025-04-16T16:08:30 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -139.518762 | null | null | null | null | CO_4941893338976607421375243 | 4941893338976607421375243838274982365503390856907379195087515584154128322831234876060999869856814691609826589680404038469813634215593044991562864666950271 | 6549043198359523342610631895381375527540256570921901481794704809826871849632741578276132491142948903679568098498408395306058255265275970587200105221278338 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0400009155
]
] | [
[
0.14874723650002622,
0.11342165099998762,
1.0494340174999621
],
[
2.549101259399995,
0.01261223429998979,
0.9572955999999522
],
[
4.992787868099952,
0.012220961299974912,
0.9184192705000637
],
[
1.3094990436999978,
2.160587595700012,
0.8751452128999602
... | [
true,
true,
true
] | CCo13Cu15Fe10Mo13Ni13O | CCo13Cu15Fe10Mo13Ni13O | A15B13C13D13E10FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.19696969696969696,
0.22727272727272727,
0.15151515151515152,
0.19696969696969696,
0.19696969696969696,
0.015151515151515152
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_192"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/6589/MD_9919761121538785923516589.json | null | {"energy": -106.79480578611286, "id": "MD_9919761121538785923516589", "hash": "9919761121538785923516589119469001257063171983653412750185778391098590101102250123248267628256956860516419328624450458262355797986609985467318776310374853"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1060671643877912387259317 | 1060671643877912387259317017365755945797691178314231679294284929994822344177579724154758248631286467564236293671405251677740263165901044412710176185695119 | 2025-04-16T21:57:13 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -104.156657 | null | null | null | null | CO_5678752029499076544720540 | 567875202949907654472054064149372581822424939544301304743924234887481627942092612441847191490769287061350218076254370066068329561052079112727842802861752 | 1856148109299558903806381048936778404088191800447585873344204849878020708933457383535076273848380794692138142601089123103005621477432418292034959324562358 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0400009155
]
] | [
[
15.104706592099987,
8.699766707600007,
1.5505858745999892
],
[
7.557799177900002,
8.692113703299988,
1.5861035407000141
],
[
5.051763506400028,
4.328897718500002,
1.8558265584000004
],
[
2.505379866099986,
3.001723139499974,
3.9984499117000674
],
[
... | [
true,
true,
true
] | CCo13Cu13Fe12Mo13Ni13O | CCo13Cu13Fe12Mo13Ni13O | A13B13C13D13E12FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.19696969696969696,
0.19696969696969696,
0.18181818181818182,
0.19696969696969696,
0.19696969696969696,
0.015151515151515152
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_162"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/2910/MD_6258563518891230192972910.json | null | {"energy": -106.79480578611286, "id": "MD_6258563518891230192972910", "hash": "6258563518891230192972910081439529847410249236911897968533056993771071908489017032109412806566967294761236416955064292211228702998545505591671656813087969"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_4668153500121552792799461 | 466815350012155279279946173361112840803239744704647748201379120877976367270458584331320905119496652037384575066425367266594740919205288758365576989213407 | 2025-04-16T18:27:49 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -136.897992 | null | null | null | null | CO_1145651116100268829144802 | 11456511161002688291448026620361350505379996178812293374643175174459155769425046412738120877270809934371208685833799449265967116869585824744992249464139465 | 3488045622055704693829612179661526581417297515140972141024284685604528222186526459202940164314300899066707833783863888554211277228331433301163711702175451 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0354003906
]
] | [
[
0.16620413639999226,
0.0192268979000123,
3.3693635591999844
],
[
7.45009921870001,
8.571688148199973,
3.2707760847000418
],
[
5.005569570399976,
0.007065394000003887,
3.39877087439996
],
[
3.811198758700026,
2.1821886886000113,
3.4137475939000397
],
... | [
true,
true,
true
] | CCo15Cu12Fe13Mo12Ni12O | CCo15Cu12Fe13Mo12Ni12O | A15B13C12D12E12FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.22727272727272727,
0.18181818181818182,
0.19696969696969696,
0.18181818181818182,
0.18181818181818182,
0.015151515151515152
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
27,
27,
27,
27,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_120"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/2038/MD_5076842472818195926032038.json | null | {"energy": -106.79480578611286, "id": "MD_5076842472818195926032038", "hash": "5076842472818195926032038952102363019349197745876178805581216031307868534613837976198545917460664788086941116147920540702362161516037518386808972241273474"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1024645378169441764522387 | 10246453781694417645223874023277043737112588260639022236031030520857777415205781237678240459326288431186655713696198499111853533628655305010715775597977557 | 2025-04-16T21:51:46 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -137.22258 | null | null | null | null | CO_1035225049313631352538459 | 10352250493136313525384596641316473844005038558291107565641754089637535544474284313034442290094283628596467856269771891534421417583599898489287590547160562 | 8319495619625238032694294012232393004530842791705690163908933020642346849523759157991034260258958177528582098786016048197645345589176112611432807163110973 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
5.0147103756359925,
8.67965202443226,
14.010206043299727
],
[
5.030944173649324,
0.08549583912752276,
13.876894034544712
],
[
7.559079003874692,
4.330282695810059,
13.99447589907394
],
[
10.073443442018762,
4.377027139777352,
13.950654946880151
],
[
... | [
true,
true,
true
] | CCo5Cu17Fe23Mo6Ni13O | CCo5Cu17Fe23Mo6Ni13O | A23B17C13D6E5FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.07575757575757576,
0.25757575757575757,
0.3484848484848485,
0.09090909090909091,
0.19696969696969696,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_107"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/0041/MD_1163991478430107162100041.json | null | {"energy": -106.79480578611286, "id": "MD_1163991478430107162100041", "hash": "11639914784301071621000416407658404880414946990380596270460069212860536225199708609092831605439668886361787365614359701259630084927673428003795618886415447"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_4518979678111154068248551 | 4518979678111154068248551063211471742966387740878538743063483933032665395627032219712829751267204103576763049687241810848995806954656345154277722454103311 | 2025-04-16T17:38:30 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -117.166368 | null | null | null | null | CO_8166320524598942073371145 | 8166320524598942073371145513619308113434170544306831140315254106618253822305090883878301029638883804194197858984013416218281717734080870007944956842103624 | 11530395884780781100219937051381171271829089879135527751557214515593625716907253354787549458321548510511180971973295887350075396819385873996801892588476134 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0354003906
]
] | [
[
0.07549443809999447,
0.008487434999977818,
3.394990767299979
],
[
7.684692868300015,
8.707004032699986,
3.3053322475999507
],
[
10.114397121599977,
8.728835128500004,
3.3938347909999544
],
[
3.8554309235999944,
2.3334551874000193,
3.39165066330006
],
... | [
true,
true,
true
] | CCo13Cu13Fe14Mo13Ni11O | CCo13Cu13Fe14Mo13Ni11O | A14B13C13D13E11FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.19696969696969696,
0.19696969696969696,
0.21212121212121213,
0.19696969696969696,
0.16666666666666666,
0.015151515151515152
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
27,
27,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_115"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/5033/MD_1161218717876386748625033.json | null | {"energy": -106.79480578611286, "id": "MD_1161218717876386748625033", "hash": "11612187178763867486250332087958768375794984262367231627263814908832971089604845197082059405113996557843806865566551496841450455107479630634140047042712013"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1026944146539927815519051 | 10269441465399278155190515346721815763271792026327524495379509368508326906448411536558516825187499631667527311199121208560895704588432701191832716857193735 | 2025-04-16T18:42:12 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -123.064193 | null | null | null | null | CO_1157083973164434526041015 | 11570839731644345260410159708851970534796697665060297418132798993928748226344999833101303119018491041946082189851683456632867293229057597935102680467449861 | 4601660550217345512874754599862423847577102366267137697659477242523258269368833558230049282053520340408706699212698569020266685253419529550293397862527488 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0400009155
]
] | [
[
5.045530950600009,
8.712034320700003,
1.2928694234999678
],
[
1.2707941377999996,
2.1318322412000192,
1.0571754251000471
],
[
3.8287409388999993,
2.16808899660001,
1.0626596348000632
],
[
1.1770271516000146,
0.813093517700001,
3.2903535596999887
],
[... | [
true,
true,
true
] | CCo14Cu13Fe11Mo13Ni13O | CCo14Cu13Fe11Mo13Ni13O | A14B13C13D13E11FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.21212121212121213,
0.19696969696969696,
0.16666666666666666,
0.19696969696969696,
0.19696969696969696,
0.015151515151515152
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_155"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/5344/MD_6465769934955408762395344.json | null | {"energy": -106.79480578611286, "id": "MD_6465769934955408762395344", "hash": "6465769934955408762395344042593798675129706251439180624644739923783859434121919785501325040048412982939157394202674948814589086960678194349842042352023506"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_5033738459509969106272317 | 5033738459509969106272317237907874154547862218651842714352077260114054089782354733716910994776104001116379866717794843566573933258783197202976123406400555 | 2025-04-16T19:00:56 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -125.204101 | null | null | null | null | CO_7294316479006677210975383 | 7294316479006677210975383770030863937606747514847818214289546690418733085029232015622636763102519986673216434558640722202230854344944239432890740248476248 | 10031390997335377925943101080950699836724314564625268589993234674051141896530657356837328222818841964990490540246989210516031342243738212653852985631767521 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0354003906
]
] | [
[
0.060791864600032094,
0.06593020590000388,
3.453913037000031
],
[
2.6895258010000114,
0.03459742609997156,
3.3106092638999804
],
[
10.027041899300043,
8.724457448100027,
3.3697788405999853
],
[
3.7781205015000086,
2.399966197599983,
3.498008400399944
]... | [
true,
true,
true
] | CCo14Cu14Fe16Mo14Ni6O | CCo14Cu14Fe16Mo14Ni6O | A16B14C14D14E6FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.21212121212121213,
0.21212121212121213,
0.24242424242424243,
0.21212121212121213,
0.09090909090909091,
0.015151515151515152
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
27,
27,
27,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_138"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/4216/MD_7559359136437262123394216.json | null | {"energy": -106.79480578611286, "id": "MD_7559359136437262123394216", "hash": "7559359136437262123394216299215500039027843075080434025667462919265112697026391098984005207172668960190586921015001794502035510971770017550447754179375520"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1074745454714460171559517 | 10747454547144601715595174793198872065456804912927704760050725989039711991958423527792588121092760272285169743295518316487851490407533136224126169519122085 | 2025-04-16T17:17:43 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -117.64896 | null | null | null | null | CO_1269247263158693305773661 | 12692472631586933057736615340893656421288714289697176882932897124908923010829158548437916070295462635675583712097661117220783686438443113092758024263771631 | 3350429591746882685242910971349546487638674799141653969585291628432260731316410829166593151073102215994642283294758518105385536748524799370469452434964430 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
10.041502462182693,
0.0034278125695106957,
13.974086790165677
],
[
10.04629494946603,
8.727644655677594,
14.02235177396172
],
[
1.258796458413735,
2.1746223715242703,
13.962821375083626
],
[
3.7766765543683545,
2.174975145336295,
13.989511854562481
],
... | [
true,
true,
true
] | CCo7Cu16Fe17Mo3Ni21O | CCo7Cu16Fe17Mo3Ni21O | A21B17C16D7E3FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.10606060606060606,
0.24242424242424243,
0.25757575757575757,
0.045454545454545456,
0.3181818181818182,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_83"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/6474/MD_7375811170440351381996474.json | null | {"energy": -106.79480578611286, "id": "MD_7375811170440351381996474", "hash": "7375811170440351381996474527488741468246863820805564145168232559439453035112572852568071210575211075579877139969114254963497343598537751725404030833955033"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_5062682281678391219754333 | 5062682281678391219754333183314083721269659235247884232331333775952007438009971315832823626443288112589708148503480602471775060385615399381357272734304308 | 2025-04-16T21:37:17 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -141.07566 | null | null | null | null | CO_2011986264835909836194910 | 2011986264835909836194910605677055107719494359560101541066065269351417920495015689421793661495870848399693862881605037643752909249087069751585316396062658 | 8253223062254751561890849000376789335525822390625001891716732783301940661833477971668520206558400105928029466831957719544912795874816792392966707820652084 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
15.086005984361632,
8.692867504958821,
14.018050088749561
],
[
4.996292145248843,
0.07735388720333136,
13.842993922417207
],
[
7.532739201533108,
4.3253189867307285,
14.020787005515869
],
[
10.022875669787831,
4.365661437932201,
13.978316907935913
],
... | [
true,
true,
true
] | CCo7Cu15Fe22Mo5Ni15O | CCo7Cu15Fe22Mo5Ni15O | A22B15C15D7E5FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.10606060606060606,
0.22727272727272727,
0.3333333333333333,
0.07575757575757576,
0.22727272727272727,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_98"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/9363/MD_4043957392500888188299363.json | null | {"energy": -106.79480578611286, "id": "MD_4043957392500888188299363", "hash": "4043957392500888188299363340652564676825536272326142154178035555306703605135004270321113960589392603445452651002063582712985826310346131340119610326246992"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1078102485886614185707170 | 1078102485886614185707170520467161012232042884415686232163264949367356627569685906847030898571112990107903542413581422836763466098395085097032963445516668 | 2025-04-16T18:08:07 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -133.44276 | null | null | null | null | CO_9460834232864148419283754 | 9460834232864148419283754351740114960680496686705340257339021227406551004315226390257825691508033160304510022998680278078074805000898619253461315520591578 | 3724801904766016695668436144404117942045563886122315428327864936728203839320982339710468403828107137873334114691078234005299623434402531138512293465040590 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
15.086005984361632,
8.692867504958821,
14.018050088749561
],
[
4.996292145248843,
0.07735388720333136,
13.842993922417207
],
[
7.532739201533108,
4.3253189867307285,
14.020787005515869
],
[
10.022875669787831,
4.365661437932201,
13.978316907935913
],
... | [
true,
true,
true
] | CCo7Cu15Fe22Mo5Ni15O | CCo7Cu15Fe22Mo5Ni15O | A22B15C15D7E5FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.10606060606060606,
0.22727272727272727,
0.3333333333333333,
0.07575757575757576,
0.22727272727272727,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_93"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/6400/MD_1011582583916351335766400.json | null | {"energy": -106.79480578611286, "id": "MD_1011582583916351335766400", "hash": "10115825839163513357664008181110237018682470212882459749589197590915813121758580328358622120535920778531931305355692770047840441965132609930624504116310612"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1083069175637241771989823 | 10830691756372417719898231270057168447460594725081316506758765375218048068173566789090983474795171464179902231932069208748009678777608198666635577890873437 | 2025-04-16T19:57:46 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -144.430697 | null | null | null | null | CO_1055374666457857579583365 | 10553746664578575795833653897970129509640684243468857907845087392792734951899289290346261650999327427153323206495160030645598268059642413199464983715956079 | 13291984747647530796252671483024068737468123251679202354821968076662158664829735174408130344186485428062253935420498013383486975129378060931071449473860823 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0400009155
]
] | [
[
5.045530950600009,
8.712034320700003,
1.2928694234999678
],
[
1.2707941377999996,
2.1318322412000192,
1.0571754251000471
],
[
3.8287409388999993,
2.16808899660001,
1.0626596348000632
],
[
1.1770271516000146,
0.813093517700001,
3.2903535596999887
],
[... | [
true,
true,
true
] | CCo14Cu13Fe11Mo13Ni13O | CCo14Cu13Fe11Mo13Ni13O | A14B13C13D13E11FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.21212121212121213,
0.19696969696969696,
0.16666666666666666,
0.19696969696969696,
0.19696969696969696,
0.015151515151515152
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_160"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/1991/MD_3094181544135678912101991.json | null | {"energy": -106.79480578611286, "id": "MD_3094181544135678912101991", "hash": "309418154413567891210199186912067011068136880388701371916655004481425955963714598425997686593481755242773074290021480248728598129287413506691546929470409"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1032183559669007156785797 | 10321835596690071567857974231203067034580694021473259527269497971592033838288044243303223611137891384659409636098920939694987116763956387901532340694146834 | 2025-04-17T17:56:16 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -114.87828 | null | null | null | null | CO_2709689819996141497367558 | 2709689819996141497367558041430412301842380605251134917552263390491392416794636094986248840319804594743091199739049805941679536243702164139655955096478419 | 7635575205006250273738123778070632443544586312809583114361115746612310924377392980780839209022401493709575496880616352823180203864846357023885291682849937 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
15.069618788400538,
8.661150928967388,
13.997577118164019
],
[
5.026159450569937,
0.016497926946003053,
13.868762121094612
],
[
7.57552666262648,
4.345834840539708,
13.996734612199004
],
[
1.2510993234685273,
0.7116566415155888,
15.952407823462373
],
... | [
true,
true,
true
] | CCo7Cu18Fe22Mo5Ni12O | CCo7Cu18Fe22Mo5Ni12O | A22B18C12D7E5FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.10606060606060606,
0.2727272727272727,
0.3333333333333333,
0.07575757575757576,
0.18181818181818182,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_22"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/7192/MD_1233527013209419950647192.json | null | {"energy": -106.79480578611286, "id": "MD_1233527013209419950647192", "hash": "12335270132094199506471923253819988026072867221834119264267755306887757661344208052633469613046513798702844721153157662307937045532084704349703307957090960"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_5196399623273320162708351 | 5196399623273320162708351083168868294992879196064794837549792244217519697050969624291994657537305181722739903065601818129198859978361456630400577267573184 | 2025-04-16T21:29:37 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -133.0164 | null | null | null | null | CO_7656838840670868775788454 | 7656838840670868775788454198766207735367087960307130248755726861521503635742988746542544122491338790116559002654732054434101624653767992458496066204025740 | 5910257296376769485787393005344504616277319964212826081744974974704093790503499103028715724254144202965986066560790362384483565690434225114746311760146851 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
15.069618788400538,
8.661150928967388,
13.997577118164019
],
[
5.026159450569937,
0.016497926946003053,
13.868762121094612
],
[
7.57552666262648,
4.345834840539708,
13.996734612199004
],
[
1.2510993234685273,
0.7116566415155888,
15.952407823462373
],
... | [
true,
true,
true
] | CCo7Cu18Fe22Mo5Ni12O | CCo7Cu18Fe22Mo5Ni12O | A22B18C12D7E5FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.10606060606060606,
0.2727272727272727,
0.3333333333333333,
0.07575757575757576,
0.18181818181818182,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_28"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/3992/MD_1138970571464219899193992.json | null | {"energy": -106.79480578611286, "id": "MD_1138970571464219899193992", "hash": "11389705714642198991939922263421286494761771496530455291583159660022395330575767053378670282921339800428842866423672337544735563832505083870652477383723132"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_5198636321196853349147577 | 5198636321196853349147577090675159503176352224227740818321639020104788358115532447595415433740457858978137786357725365422875237919078482506059718050253525 | 2025-04-16T18:52:40 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -146.885264 | null | null | null | null | CO_9041815630865316148546640 | 9041815630865316148546640193355417878682856631607751900734545983608953418250894989167635859091434265844385602822696735927130588530261347242308619095245775 | 4408904017294560665206709185489369718964596780185374393435179370039586509166975731350912139692816142834658146977148433123896104157423082088481355787193032 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0400009155
]
] | [
[
5.045530950600009,
8.712034320700003,
1.2928694234999678
],
[
1.2707941377999996,
2.1318322412000192,
1.0571754251000471
],
[
3.8287409388999993,
2.16808899660001,
1.0626596348000632
],
[
1.1770271516000146,
0.813093517700001,
3.2903535596999887
],
[... | [
true,
true,
true
] | CCo14Cu13Fe11Mo13Ni13O | CCo14Cu13Fe11Mo13Ni13O | A14B13C13D13E11FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.21212121212121213,
0.19696969696969696,
0.16666666666666666,
0.19696969696969696,
0.19696969696969696,
0.015151515151515152
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_156"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/5119/MD_7700530610272030310895119.json | null | {"energy": -106.79480578611286, "id": "MD_7700530610272030310895119", "hash": "7700530610272030310895119161204620287936069827029421408159025051535243750367956012657659094323278942361797902991916249642384845527318171580152708866600056"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1086396294646800593276107 | 10863962946468005932761071885005815414096958678555228572865949004358785707246207621634560053227632652526248118490552419347996441080435444100055482636269600 | 2025-04-16T19:04:33 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -120.880716 | null | null | null | null | CO_8279948736116447874674301 | 8279948736116447874674301072843039475039075891705676367985439568359474910896433409144256413315150477352466790622020371496801120774886894027305951606842698 | 1935156028750432699058290418595697599799353039135853252505268118974515491997176067488821339993672590959799844890194695520078294186262139411604615476198077 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0354003906
]
] | [
[
0.16620413639999226,
0.0192268979000123,
3.3693635591999844
],
[
7.45009921870001,
8.571688148199973,
3.2707760847000418
],
[
5.005569570399976,
0.007065394000003887,
3.39877087439996
],
[
3.811198758700026,
2.1821886886000113,
3.4137475939000397
],
... | [
true,
true,
true
] | CCo15Cu12Fe13Mo12Ni12O | CCo15Cu12Fe13Mo12Ni12O | A15B13C12D12E12FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.22727272727272727,
0.18181818181818182,
0.19696969696969696,
0.18181818181818182,
0.18181818181818182,
0.015151515151515152
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
27,
27,
27,
27,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_122"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/9589/MD_3207986665974189393229589.json | null | {"energy": -106.79480578611286, "id": "MD_3207986665974189393229589", "hash": "3207986665974189393229589338282636158747178305289520850110896113414683945348572487071964373960330355164605204467009384460848897260268462104718236812554382"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1087857317302493065428643 | 10878573173024930654286437078144929851248708826491030221768635025011625739555138140676737316871847648026981087841667424096291578988619444586869481467652784 | 2025-04-16T21:30:02 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -124.268676 | null | null | null | null | CO_5762617276529317608103794 | 5762617276529317608103794749162086360544532456987987365090449319808063415760857444841897909996581551686379222198754555799055264133982731690235696854828977 | 9642495837858615645918907194274320746200310330931948188810301794578423444459821694661890132980301500027561755901778546702927684169877079122224494128934684 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0400009155
]
] | [
[
10.066023620000015,
0.06633277569997492,
0.8923198123999306
],
[
5.042896217399984,
0.005205935400023372,
0.7684493677999551
],
[
1.2374069876999865,
2.137000282200031,
0.8824825341000314
],
[
4.989557159599978,
4.495496756200005,
0.7915663058999648
],... | [
true,
true,
true
] | CCo14Cu16Fe9Mo17Ni8O | CCo14Cu16Fe9Mo17Ni8O | A17B16C14D9E8FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.21212121212121213,
0.24242424242424243,
0.13636363636363635,
0.25757575757575757,
0.12121212121212122,
0.015151515151515152
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
26,
26,
26,
26,
26,
26,
26,
26,
26,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_186"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/2622/MD_1191500476830506137452622.json | null | {"energy": -106.79480578611286, "id": "MD_1191500476830506137452622", "hash": "11915004768305061374526229423977261747941832530155792950741420287927856374612284826764306271836001467385961607286506658149886750441839213808236857657532704"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1089446459589304473188754 | 10894464595893044731887543631725382888263504078229821956237832264427535413821840630063595234535005686752840149734029128899798707576197782420822683583498838 | 2025-04-16T18:11:19 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -134.49414 | null | null | null | null | CO_9897166790706440845025013 | 989716679070644084502501376544810156017829159665204635471304651329789006262555903700038581486466523688690777447922898937373650010459970163717718973404978 | 10297276396031756107031141927611224770146327407117471412332669996372668186906406293747648139753291605845400805427095038426733549475320083496042858792375338 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
15.089509393269326,
8.68785082986535,
14.037558537698356
],
[
4.996817437731815,
0.07736765774439867,
13.845995373288558
],
[
7.538739021829256,
4.32559942880826,
14.00417078149242
],
[
10.024056726714775,
4.368848212769548,
13.959611453975999
],
[
... | [
true,
true,
true
] | CCo6Cu14Fe23Mo7Ni14O | CCo6Cu14Fe23Mo7Ni14O | A23B14C14D7E6FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.09090909090909091,
0.21212121212121213,
0.3484848484848485,
0.10606060606060606,
0.21212121212121213,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_72"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/9280/MD_1931063586954201912509280.json | null | {"energy": -106.79480578611286, "id": "MD_1931063586954201912509280", "hash": "1931063586954201912509280166183113717705932403851711459337879672316616865421092659730251520181378321255486453643720971382231649265205490568711256196814229"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_5266454080551713537926265 | 5266454080551713537926265556865658766465409865041700927001787378462904539722855334430108052483116009309179794075105596555202924306327998924679599355985142 | 2025-04-16T18:03:25 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -116.56524 | null | null | null | null | CO_6300526630810815271104732 | 6300526630810815271104732147213978622378284014069841664756246240588611851436518017712537940893491776712611501026828024288847126801470182989220958282842779 | 1246870638781549304469675557023277962813772736920084304577160944159039771125755425630360790360861643083497893236807290304866619568343427620423520887801644 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
10.041502462182693,
0.0034278125695106957,
13.974086790165677
],
[
10.04629494946603,
8.727644655677594,
14.02235177396172
],
[
1.258796458413735,
2.1746223715242703,
13.962821375083626
],
[
3.7766765543683545,
2.174975145336295,
13.989511854562481
],
... | [
true,
true,
true
] | CCo7Cu16Fe17Mo3Ni21O | CCo7Cu16Fe17Mo3Ni21O | A21B17C16D7E3FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.10606060606060606,
0.24242424242424243,
0.25757575757575757,
0.045454545454545456,
0.3181818181818182,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_79"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/4954/MD_4111619645494294009444954.json | null | {"energy": -106.79480578611286, "id": "MD_4111619645494294009444954", "hash": "4111619645494294009444954106043631546399732771958414542713103195005058810956621599111168913106002538694951094251227828099248581859724241405628505691337031"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_5292192716179663808154523 | 5292192716179663808154523914147525624237025369300675041379626209381934168818342638599775314907812213075086163327744739717614829680892138177737291443565375 | 2025-04-16T15:45:10 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -114.465791 | null | null | null | null | CO_3028241693943868447712595 | 3028241693943868447712595461607480268260794291584765864461280496855325562901875746291682951154372727247449659607365623228290134125043736798899926537435586 | 11533107598169403806813582952647059149007607189670885264933131289517047100146479008696695237452011019435572560360455349101735730879028929761602123564997462 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0400009155
]
] | [
[
0.14874723650002622,
0.11342165099998762,
1.0494340174999621
],
[
2.549101259399995,
0.01261223429998979,
0.9572955999999522
],
[
4.992787868099952,
0.012220961299974912,
0.9184192705000637
],
[
1.3094990436999978,
2.160587595700012,
0.8751452128999602
... | [
true,
true,
true
] | CCo13Cu15Fe10Mo13Ni13O | CCo13Cu15Fe10Mo13Ni13O | A15B13C13D13E10FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.19696969696969696,
0.22727272727272727,
0.15151515151515152,
0.19696969696969696,
0.19696969696969696,
0.015151515151515152
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_189"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/5481/MD_1079059115405543631285481.json | null | {"energy": -106.79480578611286, "id": "MD_1079059115405543631285481", "hash": "10790591154055436312854815456509495324493930558342782723204296585159595275468525798642734197189885270159707708318406373588290044377283435060121025297524263"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_5294241830880744037965265 | 5294241830880744037965265961623428040461424052791127785830530627527795799630128740136496177199996758886968454338292783088667970722282612197751700035126673 | 2025-04-16T21:57:13 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -141.93036 | null | null | null | null | CO_1002857046056812295845523 | 10028570460568122958455236874202262496316364833836300592150971539181537858396014201156768112548015634378776545714847251513521850629657273789355893362018404 | 8426626182752523000042869192217614438977364214516761466324641825860017408999617193316773717922229566398716641730408714369169797329906517313734076906499215 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
5.072617350781028,
8.704290987018197,
14.018903103690056
],
[
10.063017242815745,
8.718256890139893,
13.984601006423873
],
[
11.314188484521061,
2.1920015012846896,
13.974872008805448
],
[
3.754454934243158,
2.177210970486674,
13.944451001368407
],
[... | [
true,
true,
true
] | CCo10Cu14Fe17Mo4Ni19O | CCo10Cu14Fe17Mo4Ni19O | A19B17C14D10E4FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.15151515151515152,
0.21212121212121213,
0.25757575757575757,
0.06060606060606061,
0.2878787878787879,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_55"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/5696/MD_1955838483150767529565696.json | null | {"energy": -106.79480578611286, "id": "MD_1955838483150767529565696", "hash": "1955838483150767529565696200956371767166485617876137547276358328094435120148209983342288890429767979729570529336384778277701289302875812192400273935260995"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_5309174064827155428160373 | 5309174064827155428160373884195664512012995753868176542951631162424601970247151739208421738390089253822686321616537320738365809279734800828775095729870697 | 2025-04-16T20:21:55 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -142.1046 | null | null | null | null | CO_1120890204978169549264251 | 1120890204978169549264251522227287858414948290523182179975564854566193923384181562251992820317670085962615708439951036521640654577839811253408469767254024 | 8790854419116901430824061555823908280046416129541522402374373708825362399638641301224029332728356677107546386583854920312092851218589008182352121943294085 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
10.067217943369226,
0.026627288972926308,
13.941766621731981
],
[
10.06288115092881,
8.71283403092734,
14.000922621226595
],
[
1.265176630073701,
2.1806953231155344,
13.997483235153679
],
[
3.7888930500205795,
2.20885437900485,
14.00170286637992
],
[... | [
true,
true,
true
] | CCo7Cu16Fe19Mo7Ni15O | CCo7Cu16Fe19Mo7Ni15O | A19B16C15D7E7FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.10606060606060606,
0.24242424242424243,
0.2878787878787879,
0.10606060606060606,
0.22727272727272727,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_45"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/9209/MD_6415979111529776309779209.json | null | {"energy": -106.79480578611286, "id": "MD_6415979111529776309779209", "hash": "6415979111529776309779209003699372768349889854732989026006707860425046661703180071546584404859075683311925011925259904680016884885238754915116696235911317"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_5350119559402394594050444 | 5350119559402394594050444644175934615976374039202222812673637246338797881118558984055569649499893862613151482245060456774901500848539821414292332423495719 | 2025-04-16T19:01:02 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -115.59372 | null | null | null | null | CO_3626569326352575441057801 | 3626569326352575441057801390195141711624852158574737742305573180818250567223226817253111885036764358656196418553177902524877227020588008878973268211408839 | 9103797543549164657888743979049480833709513607538389087281315425806909023011807748918496867348031887330182826351023954866701316220137907877521555458256840 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
5.0147103756359925,
8.67965202443226,
14.010206043299727
],
[
5.030944173649324,
0.08549583912752276,
13.876894034544712
],
[
7.559079003874692,
4.330282695810059,
13.99447589907394
],
[
10.073443442018762,
4.377027139777352,
13.950654946880151
],
[
... | [
true,
true,
true
] | CCo5Cu17Fe23Mo6Ni13O | CCo5Cu17Fe23Mo6Ni13O | A23B17C13D6E5FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.07575757575757576,
0.25757575757575757,
0.3484848484848485,
0.09090909090909091,
0.19696969696969696,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_100"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/4933/MD_7491366911277820117304933.json | null | {"energy": -106.79480578611286, "id": "MD_7491366911277820117304933", "hash": "7491366911277820117304933522336555017439356231591133752399172825307340349342636187657008428549482653412644107420415539864390785146451605942498207962180277"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1094596160160465023210700 | 10945961601604650232107006077735790533206062588957104742299299989773088427355548454777082881582623685493158283051228114678529438414338384534798691518737223 | 2025-04-16T18:56:50 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -128.39975 | null | null | null | null | CO_2103968788523882165155135 | 2103968788523882165155135112760563723868763756612670841259423511217111894722545790863638343336994737819690153970553763539424487252829322115008983736396975 | 609198605154189907397196409410823238408651674753362842515110207190373221514369786680040369245773254289652156680076321471562363402669560303269332920099949 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0354003906
]
] | [
[
0.060791864600032094,
0.06593020590000388,
3.453913037000031
],
[
2.6895258010000114,
0.03459742609997156,
3.3106092638999804
],
[
10.027041899300043,
8.724457448100027,
3.3697788405999853
],
[
3.7781205015000086,
2.399966197599983,
3.498008400399944
]... | [
true,
true,
true
] | CCo14Cu14Fe16Mo14Ni6O | CCo14Cu14Fe16Mo14Ni6O | A16B14C14D14E6FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.21212121212121213,
0.21212121212121213,
0.24242424242424243,
0.21212121212121213,
0.09090909090909091,
0.015151515151515152
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
27,
27,
27,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_140"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/0302/MD_1055416563496156059090302.json | null | {"energy": -106.79480578611286, "id": "MD_1055416563496156059090302", "hash": "10554165634961560590903020291215785217226647016203345563825645683459389277942998805448624106444010418848014958138917051087753021079388465399639626689804317"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_5407771406575552247731933 | 5407771406575552247731933050679235922521665446366870434552478655983495497820909342482376103353896991438685624302203543339221158191927102915840977403331443 | 2025-04-16T15:14:02 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -147.3846 | null | null | null | null | CO_9641355701394215600837922 | 9641355701394215600837922543095143751564677707022787651689863716504639645282757452520780311428899675930412408152737002809242288106569089954849608337866982 | 10705491982632728556837813299836967394449634605566775726561484434220870371824501485166770046017486115134290496917864751122518416367713842927714871189709530 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
10.061139574708955,
0.028502688793916466,
13.950307636906901
],
[
10.062080731198352,
8.710558004451007,
14.013184866459353
],
[
1.2622384469109702,
2.175540192519181,
13.999024108472328
],
[
3.7906399855042863,
2.2042042418971204,
14.004620857114574
]... | [
true,
true,
true
] | CCo7Cu14Fe19Mo8Ni16O | CCo7Cu14Fe19Mo8Ni16O | A19B16C14D8E7FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.10606060606060606,
0.21212121212121213,
0.2878787878787879,
0.12121212121212122,
0.24242424242424243,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_5"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/9344/MD_6140811560633005831049344.json | null | {"energy": -106.79480578611286, "id": "MD_6140811560633005831049344", "hash": "6140811560633005831049344405039912283596488607465467396890448429602081003249551905650406617720783593398375540850478880075933017334540379496068072417103173"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_5406717206406447741114028 | 5406717206406447741114028673113758886159030791194937699565540540084640413291304252197449481918153546395592385411060642411239522061937087432248813402745010 | 2025-04-16T18:07:29 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -60.443137 | null | null | null | null | CO_1299091114994976238782174 | 12990911149949762387821743167260772221232711494893626592467853552972272393303961859852143223753674829444599790409849551314093111705791528547186105613028701 | 4847565438997115033619859767053609747050796235304277054457605675436964185521143681566451787197208353612808564216115141206307475592553046407535677935925609 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0354003906
]
] | [
[
0.060791864600032094,
0.06593020590000388,
3.453913037000031
],
[
2.6895258010000114,
0.03459742609997156,
3.3106092638999804
],
[
10.027041899300043,
8.724457448100027,
3.3697788405999853
],
[
3.7781205015000086,
2.399966197599983,
3.498008400399944
]... | [
true,
true,
true
] | CCo14Cu14Fe16Mo14Ni6O | CCo14Cu14Fe16Mo14Ni6O | A16B14C14D14E6FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.21212121212121213,
0.21212121212121213,
0.24242424242424243,
0.21212121212121213,
0.09090909090909091,
0.015151515151515152
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
27,
27,
27,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_139"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/4105/MD_7677972617084591609824105.json | null | {"energy": -106.79480578611286, "id": "MD_7677972617084591609824105", "hash": "7677972617084591609824105923141600049090836711112763672742311420875799063872183671920008233835301887906911819794557436987714162410825271869096090501285731"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1096579483354819459130514 | 10965794833548194591305149002135654992357189002758404279534469560486760117277812282617998399607238612849493020885744758890820483494279513061753773627915547 | 2025-04-16T16:25:26 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -123.72624 | null | null | null | null | CO_3391089396150627577146306 | 3391089396150627577146306804049203514154989668459940808875666445170659050349984671477979625788517965153531905939172685065312538397534877473119532317995535 | 9179268998490393888523839273910297593715764774834432277619373545224740064119716359298030947553124614343533422059750292352517039200775267276542217090644295 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
5.072617350781028,
8.704290987018197,
14.018903103690056
],
[
10.063017242815745,
8.718256890139893,
13.984601006423873
],
[
11.314188484521061,
2.1920015012846896,
13.974872008805448
],
[
3.754454934243158,
2.177210970486674,
13.944451001368407
],
[... | [
true,
true,
true
] | CCo10Cu14Fe17Mo4Ni19O | CCo10Cu14Fe17Mo4Ni19O | A19B17C14D10E4FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.15151515151515152,
0.21212121212121213,
0.25757575757575757,
0.06060606060606061,
0.2878787878787879,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_51"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/9907/MD_5141419025614283878159907.json | null | {"energy": -106.79480578611286, "id": "MD_5141419025614283878159907", "hash": "5141419025614283878159907051886696904039478794127884811623681196824669024689837590436478009402442072322375754519064542108137521660349440618554257657306429"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1041850368833172209073811 | 10418503688331722090738112757615871156695907978455005051765039632575963389491858530112011115358401693515489493118917639159591680627133218054316182115539900 | 2025-04-16T20:44:11 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -142.48278 | null | null | null | null | CO_1203901360976448455905386 | 12039013609764484559053863445946251569659636286620562986881204329395266906185258143443882294436607232411771768869923817817791034131644120658776070372871597 | 10709155127093005942272006001084084294903780993618493464565756362534955774861859408664893692806803726778035598501585799407095328010121434836096435800049336 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
15.089509393269326,
8.68785082986535,
14.037558537698356
],
[
4.996817437731815,
0.07736765774439867,
13.845995373288558
],
[
7.538739021829256,
4.32559942880826,
14.00417078149242
],
[
10.024056726714775,
4.368848212769548,
13.959611453975999
],
[
... | [
true,
true,
true
] | CCo6Cu14Fe23Mo7Ni14O | CCo6Cu14Fe23Mo7Ni14O | A23B14C14D7E6FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.09090909090909091,
0.21212121212121213,
0.3484848484848485,
0.10606060606060606,
0.21212121212121213,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_70"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/2473/MD_4717128546529885648062473.json | null | {"energy": -106.79480578611286, "id": "MD_4717128546529885648062473", "hash": "4717128546529885648062473745898673467014186359222212121048024108657910020097770175655949164708144342679513512729998814196518871300712682337911409954527071"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_5509460849534760093127234 | 5509460849534760093127234365635349892533894977269899033302593599101060784968430844362781862027962774404084389823417351403163321298739831416131196488538871 | 2025-04-16T21:52:07 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -117.152027 | null | null | null | null | CO_1168941808983554142708034 | 11689418089835541427080349182069058122924494271212392266063508410096061026588049916859243917011986128098023244372452646751528882817872003089464635869104601 | 8046035046498824365352728738445655199599393908012530262680988004702938599191464852429687926777189207275016088982364039267647233912127748721353470203620968 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0400009155
]
] | [
[
15.104706592099987,
8.699766707600007,
1.5505858745999892
],
[
7.557799177900002,
8.692113703299988,
1.5861035407000141
],
[
5.051763506400028,
4.328897718500002,
1.8558265584000004
],
[
2.505379866099986,
3.001723139499974,
3.9984499117000674
],
[
... | [
true,
true,
true
] | CCo13Cu13Fe12Mo13Ni13O | CCo13Cu13Fe12Mo13Ni13O | A13B13C13D13E12FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.19696969696969696,
0.19696969696969696,
0.18181818181818182,
0.19696969696969696,
0.19696969696969696,
0.015151515151515152
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_169"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/0555/MD_6295387661963376802580555.json | null | {"energy": -106.79480578611286, "id": "MD_6295387661963376802580555", "hash": "6295387661963376802580555863319593964260561284466468178608171599314396365731754336450590281190836207264432986513974446879014154518059985330477519381204197"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1045841962834365560518364 | 10458419628343655605183643026084273423265863010103624695928640224932265126593468663257950223122233536279909541818283971536244833275506857707041284924527748 | 2025-04-16T17:21:01 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -129.96654 | null | null | null | null | CO_8837632249915789926794265 | 8837632249915789926794265051663632804445940629218528966624695435736601167738273364693798517545931709504560648103072405040899204695144778962566037947671615 | 303086276006163230210438170154352851515880266074860602099207796047938532744419322585946766986968374979497153857121069089551522624022674411940000210764385 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
15.066396766275473,
8.663666503158423,
14.010238143487577
],
[
10.10079064971406,
8.723098901766344,
13.995766354303104
],
[
7.573544760496699,
4.37318741926391,
14.001210041528225
],
[
1.2547924634554017,
0.6712979285175662,
15.992400853065467
],
[
... | [
true,
true,
true
] | CCo10Cu19Fe20Mo4Ni11O | CCo10Cu19Fe20Mo4Ni11O | A20B19C11D10E4FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.15151515151515152,
0.2878787878787879,
0.30303030303030304,
0.06060606060606061,
0.16666666666666666,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_16"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/9579/MD_1209826123537958915289579.json | null | {"energy": -106.79480578611286, "id": "MD_1209826123537958915289579", "hash": "12098261235379589152895798238887310555445294857951115862299918180534765230724538982477543645523872039609974502345601937269353904873574731091229685019015848"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_5527953602149019621610606 | 5527953602149019621610606533970364063265048624788487501235760951493158980476248580434792925544249235849414103615500845214219316676884750470418394833826423 | 2025-04-16T18:09:08 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -112.41912 | null | null | null | null | CO_7461545873024624652827116 | 74615458730246246528271164647418586970022248766030282033064983450652636410824425648154687479364786860910741848177255256761411158417508338422956983293911 | 9825439967338179351163915315275351543874648967187686552019338718403699132337979700710190112102597797288602339284082454824908272098658837974780400594383736 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
5.072617350781028,
8.704290987018197,
14.018903103690056
],
[
10.063017242815745,
8.718256890139893,
13.984601006423873
],
[
11.314188484521061,
2.1920015012846896,
13.974872008805448
],
[
3.754454934243158,
2.177210970486674,
13.944451001368407
],
[... | [
true,
true,
true
] | CCo10Cu14Fe17Mo4Ni19O | CCo10Cu14Fe17Mo4Ni19O | A19B17C14D10E4FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.15151515151515152,
0.21212121212121213,
0.25757575757575757,
0.06060606060606061,
0.2878787878787879,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_49"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/0957/MD_9474856850418712721960957.json | null | {"energy": -106.79480578611286, "id": "MD_9474856850418712721960957", "hash": "9474856850418712721960957900600988690856844815608872109215348934750845385632357955682109905319820098047350136104742246376898442647157967671971485288120828"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_5526348020548734721991151 | 5526348020548734721991151366622294534358205258242772500477213355327806596569086554316533238480350545852357115569296089587697741301887017113139081703619818 | 2025-04-16T19:56:50 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -136.323 | null | null | null | null | CO_1073604584518103267872500 | 10736045845181032678725007899423505468822774325746525370503649399208073911448009716188742792795234677676660386816856135059754501291040454395327045098813729 | 12714134003483024389305834306857919469494519368471760208365222975575605780773842135210140850471238853133089592366410608981487116703497107532854668741200910 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
5.072617350781028,
8.704290987018197,
14.018903103690056
],
[
10.063017242815745,
8.718256890139893,
13.984601006423873
],
[
11.314188484521061,
2.1920015012846896,
13.974872008805448
],
[
3.754454934243158,
2.177210970486674,
13.944451001368407
],
[... | [
true,
true,
true
] | CCo10Cu14Fe17Mo4Ni19O | CCo10Cu14Fe17Mo4Ni19O | A19B17C14D10E4FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.15151515151515152,
0.21212121212121213,
0.25757575757575757,
0.06060606060606061,
0.2878787878787879,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_56"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/0898/MD_2032095964501376705560898.json | null | {"energy": -106.79480578611286, "id": "MD_2032095964501376705560898", "hash": "2032095964501376705560898621358082356257382076328073186892227859563522262832152449434976929377534657632811889683682649377875658069562991884038615121169058"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1104421462697494298131642 | 11044214626974942981316421295277756161682505370834123073198620923559022800244211723352435207011100232658487592484920438246511092361865397576090913684758497 | 2025-04-16T18:08:08 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -132.786707 | null | null | null | null | CO_7592294135898954613767845 | 7592294135898954613767845882211536669718639330466497170775968079530141170915859464750064945048268911622467197397827482047263810013566997648989106269299155 | 502042128372139850605134712456209859184640505696198406994750621429409399005634028524011179172942722828247526952557753267083881198295312644789070971956545 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0400009155
]
] | [
[
15.104706592099987,
8.699766707600007,
1.5505858745999892
],
[
7.557799177900002,
8.692113703299988,
1.5861035407000141
],
[
5.051763506400028,
4.328897718500002,
1.8558265584000004
],
[
2.505379866099986,
3.001723139499974,
3.9984499117000674
],
[
... | [
true,
true,
true
] | CCo13Cu13Fe12Mo13Ni13O | CCo13Cu13Fe12Mo13Ni13O | A13B13C13D13E12FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.19696969696969696,
0.19696969696969696,
0.18181818181818182,
0.19696969696969696,
0.19696969696969696,
0.015151515151515152
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_165"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/4601/MD_3034732889253607412314601.json | null | {"energy": -106.79480578611286, "id": "MD_3034732889253607412314601", "hash": "3034732889253607412314601143788933244734848386211772095383997699241712070033297419473098342651899994486483152674976503650523237004359923107808552156722610"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1107163623957357380375382 | 11071636239573573803753829728594212636504770732250103053034186385939304233708149381404068856976690650811980116824619581251487866715807986350770337390480071 | 2025-04-16T21:51:00 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -126.1656 | null | null | null | null | CO_1112644618097594903445234 | 11126446180975949034452349460162312432716479504068788855750623602557870533666285881058318823332031153741327034871192306853357325279935536281699462773421638 | 9275533481495490248909685753904532177474959175198999129523487564365702044890983060446479148619080962394643930561814052331678523368941061811510085195929946 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
5.0147103756359925,
8.67965202443226,
14.010206043299727
],
[
5.030944173649324,
0.08549583912752276,
13.876894034544712
],
[
7.559079003874692,
4.330282695810059,
13.99447589907394
],
[
10.073443442018762,
4.377027139777352,
13.950654946880151
],
[
... | [
true,
true,
true
] | CCo5Cu17Fe23Mo6Ni13O | CCo5Cu17Fe23Mo6Ni13O | A23B17C13D6E5FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.07575757575757576,
0.25757575757575757,
0.3484848484848485,
0.09090909090909091,
0.19696969696969696,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_103"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/8500/MD_9229917533074988627228500.json | null | {"energy": -106.79480578611286, "id": "MD_9229917533074988627228500", "hash": "9229917533074988627228500692886851042400325542315185337609568864891495597090805013451690694380271369818396633187903638735787756056802749342239305178382066"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_5594122212503675089576124 | 5594122212503675089576124396141235914385346752240261858076081631986877486971732135020487989594777493252550163037136741877184951004318094350835216795690424 | 2025-04-16T20:15:15 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -139.52994 | null | null | null | null | CO_4747256458834014293055917 | 4747256458834014293055917078679607019907772569665526296943977271209810274279333642720458145311411450309829593249761947681360563831273002222152829477844891 | 12175686716801744184838643262695301994487751414207356033694202133583175691371713989859100449221701842782930026410680538972862845662629735071613699824618236 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
10.067217943369226,
0.026627288972926308,
13.941766621731981
],
[
10.06288115092881,
8.71283403092734,
14.000922621226595
],
[
1.265176630073701,
2.1806953231155344,
13.997483235153679
],
[
3.7888930500205795,
2.20885437900485,
14.00170286637992
],
[... | [
true,
true,
true
] | CCo7Cu16Fe19Mo7Ni15O | CCo7Cu16Fe19Mo7Ni15O | A19B16C15D7E7FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.10606060606060606,
0.24242424242424243,
0.2878787878787879,
0.10606060606060606,
0.22727272727272727,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_41"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/7417/MD_2050332668194636531857417.json | null | {"energy": -106.79480578611286, "id": "MD_2050332668194636531857417", "hash": "2050332668194636531857417738104983648330592384590105221842900338866615291678350569208823673280024439195219214644989771836057108128540808570841557821070659"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_5627578670620632066966848 | 5627578670620632066966848382976171202379836409984134712913091239427194700439661162841855744334585410844264642518876534196294944588402083444102511783151033 | 2025-04-16T17:08:25 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -124.217008 | null | null | null | null | CO_4445289566255289945003189 | 4445289566255289945003189434842922542383113330150568278206486161180442126544957028904841200303577486789747472010381325584522318459065620035335832538416560 | 5256539032350933502654356925125574924697716089405595626532161895552050721476411245082245643027963771917588742406946685485808738563217598353311439543815183 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0400009155
]
] | [
[
0.12135530630003222,
0.11594245750002355,
0.7828512151999737
],
[
2.535027355299956,
0.029172748699972252,
0.7318728964000223
],
[
10.024083111599978,
8.716309286199978,
0.6933462423999938
],
[
1.2673653485000007,
2.1739405835999985,
0.6431638619999642
... | [
true,
true,
true
] | CCo12Cu13Fe11Mo14Ni14O | CCo12Cu13Fe11Mo14Ni14O | A14B14C13D12E11FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.18181818181818182,
0.19696969696969696,
0.16666666666666666,
0.21212121212121213,
0.21212121212121213,
0.015151515151515152
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_176"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/1802/MD_4414266607601723281001802.json | null | {"energy": -106.79480578611286, "id": "MD_4414266607601723281001802", "hash": "4414266607601723281001802521065913918595392764490886565505054262391633530517699362469115295541547197284733453615282422799811417062426002378775124058915957"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1111924196843134229534124 | 11119241968431342295341249857090313983651301495711183319892792270350352700882926502945540952887835779270882940101155225406719497382420153553174970124097593 | 2025-04-16T19:57:47 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -141.83334 | null | null | null | null | CO_4865520520239401802978027 | 4865520520239401802978027887273269720406265128117964315548159057742045973116272530099288123351550551568991997873209879904219599588377924363587180698154102 | 12100921590616357233722951964069517002489296658540938003347169721309567101673739097669718196158511824816650217110937848795135280926585932260277057811057777 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
15.086005984361632,
8.692867504958821,
14.018050088749561
],
[
4.996292145248843,
0.07735388720333136,
13.842993922417207
],
[
7.532739201533108,
4.3253189867307285,
14.020787005515869
],
[
10.022875669787831,
4.365661437932201,
13.978316907935913
],
... | [
true,
true,
true
] | CCo7Cu15Fe22Mo5Ni15O | CCo7Cu15Fe22Mo5Ni15O | A22B15C15D7E5FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.10606060606060606,
0.22727272727272727,
0.3333333333333333,
0.07575757575757576,
0.22727272727272727,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_99"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/5750/MD_3780684841334292770305750.json | null | {"energy": -106.79480578611286, "id": "MD_3780684841334292770305750", "hash": "3780684841334292770305750530981702533286503227514325608620664236186762735500768263429209712692459574410276487342247637222946716946339798766256838549789887"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_5680972522887913642267957 | 568097252288791364226795720060363649248764323828885307109818947854327753038302762915167083748036047099393576044802750147343711768955486428113421444528026 | 2025-04-16T21:51:46 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -123.933299 | null | null | null | null | CO_3660629463588816259449275 | 366062946358881625944927540977573301343489722445217539235324011015493784046439350461493256996593087774261397232070027610070950513494167315583684359512913 | 5266679198228945064052573390567366605300891940728874903102322680970437872734282357715934639645726647117727970013889309046359500847872539924629929555304214 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0400009155
]
] | [
[
10.066023620000015,
0.06633277569997492,
0.8923198123999306
],
[
5.042896217399984,
0.005205935400023372,
0.7684493677999551
],
[
1.2374069876999865,
2.137000282200031,
0.8824825341000314
],
[
4.989557159599978,
4.495496756200005,
0.7915663058999648
],... | [
true,
true,
true
] | CCo14Cu16Fe9Mo17Ni8O | CCo14Cu16Fe9Mo17Ni8O | A17B16C14D9E8FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.21212121212121213,
0.24242424242424243,
0.13636363636363635,
0.25757575757575757,
0.12121212121212122,
0.015151515151515152
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
26,
26,
26,
26,
26,
26,
26,
26,
26,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_183"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/9010/MD_7959702017068789480049010.json | null | {"energy": -106.79480578611286, "id": "MD_7959702017068789480049010", "hash": "7959702017068789480049010232535934568838752827252469226203664304067854658626796443810535949804154535279780200937674166683807194148542352825010216419516612"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_5704176190055927800442673 | 5704176190055927800442673376188508920829461655267757345080615628166685527212279218593633407587934879533414407308112664492158327276950470081210662809177845 | 2025-04-16T19:56:50 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -127.2546 | null | null | null | null | CO_1127678839082291416826513 | 11276788390822914168265130049301829885948978392110808072776256109491611653466829928956493861124931244303070939043428581321186254320098450864351432316364376 | 5359126677492546578481410127894218089473699125779448805004380989527399160536135980839622251240674546188040628401249494169547695450038816254870924471738006 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
15.069618788400538,
8.661150928967388,
13.997577118164019
],
[
5.026159450569937,
0.016497926946003053,
13.868762121094612
],
[
7.57552666262648,
4.345834840539708,
13.996734612199004
],
[
1.2510993234685273,
0.7116566415155888,
15.952407823462373
],
... | [
true,
true,
true
] | CCo7Cu18Fe22Mo5Ni12O | CCo7Cu18Fe22Mo5Ni12O | A22B18C12D7E5FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.10606060606060606,
0.2727272727272727,
0.3333333333333333,
0.07575757575757576,
0.18181818181818182,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_30"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/6193/MD_7741766112849878620446193.json | null | {"energy": -106.79480578611286, "id": "MD_7741766112849878620446193", "hash": "7741766112849878620446193055410577620159573822275304522672589163360376557251502738112511313743218288627032541866427034413471209531510025099643180203625615"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_5692287612286765130787339 | 56922876122867651307873391761086383335292112940768854360730607197004740707074923233299942632603728591558535556956525068852500239130919416962001806254178 | 2025-04-16T16:28:43 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -149.264889 | null | null | null | null | CO_6612744742928163537574974 | 6612744742928163537574974456281836267162303424655998799707266492165696021474397123757829593509199368489183532888583410976809697495601078610531893043935427 | 4996538378921833044141307603825504918529234014412539455177534682264751209622032996117321516561044695214324468188608319096108341209180514968559792188409908 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0354003906
]
] | [
[
0.16620432689997935,
0.019226651199975596,
3.369363725899939
],
[
7.450099400000002,
8.571688242900029,
3.27077595430006
],
[
5.005569841400012,
0.007065575900013364,
3.3987708329000017
],
[
3.811198574900009,
2.1821888616000193,
3.4137479837000244
],
... | [
true,
true,
true
] | CCo15Cu12Fe13Mo12Ni12O | CCo15Cu12Fe13Mo12Ni12O | A15B13C12D12E12FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.22727272727272727,
0.18181818181818182,
0.19696969696969696,
0.18181818181818182,
0.18181818181818182,
0.015151515151515152
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
27,
27,
27,
27,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_126"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/4967/MD_2427439918454976980784967.json | null | {"energy": -106.79480578611286, "id": "MD_2427439918454976980784967", "hash": "2427439918454976980784967974621863790711534302052163574999647970648107541222373536082800784304507169155670156873638800107035328821779491094643865254893117"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_5728311680252737153302273 | 572831168025273715330227347268915216454006220548791139099824881206766827613163648735962645982427041353785841696824639719696211651318345520148664831033125 | 2025-04-16T17:19:38 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -139.747938 | null | null | null | null | CO_1821461371473883828625323 | 1821461371473883828625323689715318216349744052233661586272751108228161122129072987421565589719998734600697125881871828066246889270847017378481225375749888 | 3509020101351754685535639145604467126068533419838841686482239383744971965954200729451055346913770098282272489666784882439347405464497153259258553822154622 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0354003906
]
] | [
[
0.07549443809999447,
0.008487434999977818,
3.394990767299979
],
[
7.684692868300015,
8.707004032699986,
3.3053322475999507
],
[
10.114397121599977,
8.728835128500004,
3.3938347909999544
],
[
3.8554309235999944,
2.3334551874000193,
3.39165066330006
],
... | [
true,
true,
true
] | CCo13Cu13Fe14Mo13Ni11O | CCo13Cu13Fe14Mo13Ni11O | A14B13C13D13E11FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.19696969696969696,
0.19696969696969696,
0.21212121212121213,
0.19696969696969696,
0.16666666666666666,
0.015151515151515152
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
27,
27,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_108"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/6071/MD_5342141462707528672596071.json | null | {"energy": -106.79480578611286, "id": "MD_5342141462707528672596071", "hash": "5342141462707528672596071386763909314292906888936448775991310819241613355533637483740078001967499531852866018631681475959380817145102161486186024141200975"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_5733527415515661611627923 | 5733527415515661611627923510656028020839912609866756749315126728166998503253740384725710019594590922476633606467715577408403815522261253688152908674984575 | 2025-04-16T21:40:11 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -113.80314 | null | null | null | null | CO_1109341624545574902057346 | 11093416245455749020573460526135042419408773847035275982937010260277797104060735744741714741451200418563867763322502736835703481545228897857202681237030983 | 3431573517198196805345937582596767358130873190407391129214686228493813797901018157885259394405359741805476022096961326545950703968421649765279013751723626 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
10.041502462182693,
0.0034278125695106957,
13.974086790165677
],
[
10.04629494946603,
8.727644655677594,
14.02235177396172
],
[
1.258796458413735,
2.1746223715242703,
13.962821375083626
],
[
3.7766765543683545,
2.174975145336295,
13.989511854562481
],
... | [
true,
true,
true
] | CCo7Cu16Fe17Mo3Ni21O | CCo7Cu16Fe17Mo3Ni21O | A21B17C16D7E3FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.10606060606060606,
0.24242424242424243,
0.25757575757575757,
0.045454545454545456,
0.3181818181818182,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_78"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/4965/MD_1243875184908561357404965.json | null | {"energy": -106.79480578611286, "id": "MD_1243875184908561357404965", "hash": "12438751849085613574049658204531472799017246592044329988816476069063640470579149669535998147819022988534085280798188717135186161361819554492010648487136339"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1121430792801134439619340 | 11214307928011344396193403740354580571088820914424296648557106745575327731067536067645678252614485816647476014164816257701211791720215622472459636582852006 | 2025-04-16T16:09:32 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -142.138656 | null | null | null | null | CO_6940750036423734993382918 | 6940750036423734993382918587198466859887957085864724167626246724188824082954633901145399753466299154103053613924296689505627845532897401134607493627718220 | 5411825339747680803371463374792780441372066178223602876044071692343695844669004840431913842305535049071292026455882500462143369564410244659156434618940657 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0354003906
]
] | [
[
0.049810896700015435,
0.008289981100004963,
3.4559747897000417
],
[
7.641048465100017,
8.691888482700008,
3.3185370469000297
],
[
5.052100135099982,
0.02379712770002648,
3.3709739971000015
],
[
3.8153068257000333,
2.344494644099996,
3.365387603800034
]... | [
true,
true,
true
] | CCo17Cu8Fe13Mo16Ni10O | CCo17Cu8Fe13Mo16Ni10O | A17B16C13D10E8FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.25757575757575757,
0.12121212121212122,
0.19696969696969696,
0.24242424242424243,
0.15151515151515152,
0.015151515151515152
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
27,
27,
27,
27,
27,
27,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_146"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/5718/MD_5958130127268466395485718.json | null | {"energy": -106.79480578611286, "id": "MD_5958130127268466395485718", "hash": "5958130127268466395485718298473985483007917152805948529386320310504384673290079914464216029457110191259389608324333554115098843825289554185029993384483008"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_5753141893829237550927593 | 5753141893829237550927593651906669834944628500844547143173035176939306258707719419853062980238681199068935719754654568655217572516097746271991926204709448 | 2025-04-16T18:06:12 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -134.10276 | null | null | null | null | CO_9132286000372980629019299 | 9132286000372980629019299710725804232199531052374655287494252515380761001176020578127314344766264969695861230080225863213143966247338086295865925217173365 | 3527237859271837023760418088328650540373827057372015834370336512368433980482919333816655601922847291866170817790417330274535075310468472219865639999190854 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
10.041502462182693,
0.0034278125695106957,
13.974086790165677
],
[
10.04629494946603,
8.727644655677594,
14.02235177396172
],
[
1.258796458413735,
2.1746223715242703,
13.962821375083626
],
[
3.7766765543683545,
2.174975145336295,
13.989511854562481
],
... | [
true,
true,
true
] | CCo7Cu16Fe17Mo3Ni21O | CCo7Cu16Fe17Mo3Ni21O | A21B17C16D7E3FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.10606060606060606,
0.24242424242424243,
0.25757575757575757,
0.045454545454545456,
0.3181818181818182,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_87"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/8916/MD_1284108219703043324478916.json | null | {"energy": -106.79480578611286, "id": "MD_1284108219703043324478916", "hash": "12841082197030433244789164110465749871706489784838356733626886494996929902625580682171772332393644427540783035980397584831364677195978572120480557803832187"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_5768259603555193255332987 | 5768259603555193255332987051015353321594197186475485616258778947504192404549945284797396555180685910533314993282055079689798396175419421857325029115788785 | 2025-04-16T21:29:37 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -118.196078 | null | null | null | null | CO_7410519439494151716753203 | 7410519439494151716753203195127159193560706310176929997349600300281452277697581168990760318460866029173885234074110885765940961104041636155088001299030350 | 5244115864847891487297574331885808773215211480587153658202237934411279592274454332783037061271777799622565406417156550961247117116409979496514193114534849 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0400009155
]
] | [
[
10.066023620000015,
0.06633277569997492,
0.8923198123999306
],
[
5.042896217399984,
0.005205935400023372,
0.7684493677999551
],
[
1.2374069876999865,
2.137000282200031,
0.8824825341000314
],
[
4.989557159599978,
4.495496756200005,
0.7915663058999648
],... | [
true,
true,
true
] | CCo14Cu16Fe9Mo17Ni8O | CCo14Cu16Fe9Mo17Ni8O | A17B16C14D9E8FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.21212121212121213,
0.24242424242424243,
0.13636363636363635,
0.25757575757575757,
0.12121212121212122,
0.015151515151515152
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
26,
26,
26,
26,
26,
26,
26,
26,
26,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_184"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/5475/MD_1828981381419194629655475.json | null | {"energy": -106.79480578611286, "id": "MD_1828981381419194629655475", "hash": "1828981381419194629655475194604968972580639864010420633086788629751727080985073291922177786198398372644046740183678282108236262632485955811262625378108152"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_5769622804507136153010279 | 5769622804507136153010279220775062321250476179046472990543822747048017264779846449825215588431350150746104789598883990474083574309200981881956483783279174 | 2025-04-16T18:32:22 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -114.4638 | null | null | null | null | CO_8601858124146621748574331 | 8601858124146621748574331502439609492261453901721059739965672581271105202206161483378982831968478445353306219406043094687776208932232946987375973139868759 | 12124970407982406791289191511451455747954709210474699216845289514571973659014634345767391142349274881424078964601754432085456460062859956742903420287660282 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0400009155
]
] | [
[
0.12135530630003222,
0.11594245750002355,
0.7828512151999737
],
[
2.535027355299956,
0.029172748699972252,
0.7318728964000223
],
[
10.024083111599978,
8.716309286199978,
0.6933462423999938
],
[
1.2673653485000007,
2.1739405835999985,
0.6431638619999642
... | [
true,
true,
true
] | CCo12Cu13Fe11Mo14Ni14O | CCo12Cu13Fe11Mo14Ni14O | A14B14C13D12E11FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.18181818181818182,
0.19696969696969696,
0.16666666666666666,
0.21212121212121213,
0.21212121212121213,
0.015151515151515152
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_179"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/3890/MD_1329043067818335144963890.json | null | {"energy": -106.79480578611286, "id": "MD_1329043067818335144963890", "hash": "13290430678183351449638903929988243754587542870223140796811500503783415277694648670154363012245870492867196031831414441986648880491943729289582524048069332"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1126428949288239071627184 | 11264289492882390716271849193984031993395859363834168076576755495738390821330585490507317269523064941915567866508316678040465778619021093876920874824377843 | 2025-04-16T17:19:33 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -143.9955 | null | null | null | null | CO_6548433379554497804704722 | 6548433379554497804704722314854933571112200360462931656387329682730440487033325404585691626050994600973286326745871964864955893865682388693402247641764329 | 13096858114165241894262244752684336865545088452654079480821109866032602266768361316319622968469991698148327145123207115234021729424991736229810440864033101 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
15.066396766275473,
8.663666503158423,
14.010238143487577
],
[
10.10079064971406,
8.723098901766344,
13.995766354303104
],
[
7.573544760496699,
4.37318741926391,
14.001210041528225
],
[
1.2547924634554017,
0.6712979285175662,
15.992400853065467
],
[
... | [
true,
true,
true
] | CCo10Cu19Fe20Mo4Ni11O | CCo10Cu19Fe20Mo4Ni11O | A20B19C11D10E4FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.15151515151515152,
0.2878787878787879,
0.30303030303030304,
0.06060606060606061,
0.16666666666666666,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_19"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/4931/MD_5948708673576091184964931.json | null | {"energy": -106.79480578611286, "id": "MD_5948708673576091184964931", "hash": "5948708673576091184964931843860643486028938921159801202225671685461956995013596236468584943403668547109947021470001687413306616149381485179417397992997608"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1128546652517619324244943 | 11285466525176193242449434943484835635730311244718718621080760585484126668137551159862591071484881043010072017068703841738535714778181089923551757722162349 | 2025-04-16T17:09:36 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -119.13792 | null | null | null | null | CO_1235733334557763791729295 | 12357333345577637917292958157360307722699469787643856020199995777191624330487673073083244863214752687952327600983343413880086902853869666685617978698175380 | 4120952674643422231547256698656086095794676576040882244007601263688330101027581563483860839798151286222632880168888711541282042779259989924303804005920228 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
15.086005984361632,
8.692867504958821,
14.018050088749561
],
[
4.996292145248843,
0.07735388720333136,
13.842993922417207
],
[
7.532739201533108,
4.3253189867307285,
14.020787005515869
],
[
10.022875669787831,
4.365661437932201,
13.978316907935913
],
... | [
true,
true,
true
] | CCo7Cu15Fe22Mo5Ni15O | CCo7Cu15Fe22Mo5Ni15O | A22B15C15D7E5FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.10606060606060606,
0.22727272727272727,
0.3333333333333333,
0.07575757575757576,
0.22727272727272727,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_91"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/6842/MD_8382385969076191070646842.json | null | {"energy": -106.79480578611286, "id": "MD_8382385969076191070646842", "hash": "8382385969076191070646842013133528959174656704891732352700921167948088332832652347039381506995173992980277937415585424722571560494484832638536096436931829"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_5963148371256924412949931 | 5963148371256924412949931537877869631460695347943823685460504619614677460400764516597539295213234188211278670486267961203465392060460203544152263373763873 | 2025-04-16T22:04:30 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -111.764199 | null | null | null | null | CO_1096685865732271771071846 | 10966858657322717710718466998094734756397375255454978333547264150522271390717950408851264297342777404620708930415012984724696289092016111751084859044847450 | 2779080255198501078385756377045091194119873411728704073726587606442431737595459977510012897635863939880795432136582874706876904252203346651800872110931398 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0354003906
]
] | [
[
0.060791864600032094,
0.06593020590000388,
3.453913037000031
],
[
2.6895258010000114,
0.03459742609997156,
3.3106092638999804
],
[
10.027041899300043,
8.724457448100027,
3.3697788405999853
],
[
3.7781205015000086,
2.399966197599983,
3.498008400399944
]... | [
true,
true,
true
] | CCo14Cu14Fe16Mo14Ni6O | CCo14Cu14Fe16Mo14Ni6O | A16B14C14D14E6FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.21212121212121213,
0.21212121212121213,
0.24242424242424243,
0.21212121212121213,
0.09090909090909091,
0.015151515151515152
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
27,
27,
27,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_132"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/6373/MD_7913883800178935907396373.json | null | {"energy": -106.79480578611286, "id": "MD_7913883800178935907396373", "hash": "7913883800178935907396373190697155371774807652548325359956349703165322405514668260016799444621181887677525541560841658489270066794238662744711985662786289"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1141401247440749203712817 | 11414012474407492037128174201807346235515174304891399764648715207339148716484849729929238631689590442572188329886219808824009763675347623920264272731930820 | 2025-04-16T18:11:19 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -133.172886 | null | null | null | null | CO_8981044692302235586539406 | 8981044692302235586539406531916619964906890317336507736819864114439615219241163952632586858387996376600721325787258459271313335888576551905353909052281883 | 6363207558619171420055605124098292958232906433594993969993053968681459890680764289036375298801127265074751292114713542734715623498262545810560225571900050 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0354003906
]
] | [
[
0.16620413639999226,
0.0192268979000123,
3.3693635591999844
],
[
7.45009921870001,
8.571688148199973,
3.2707760847000418
],
[
5.005569570399976,
0.007065394000003887,
3.39877087439996
],
[
3.811198758700026,
2.1821886886000113,
3.4137475939000397
],
... | [
true,
true,
true
] | CCo15Cu12Fe13Mo12Ni12O | CCo15Cu12Fe13Mo12Ni12O | A15B13C12D12E12FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.22727272727272727,
0.18181818181818182,
0.19696969696969696,
0.18181818181818182,
0.18181818181818182,
0.015151515151515152
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
27,
27,
27,
27,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_119"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/7955/MD_2039994023674112893187955.json | null | {"energy": -106.79480578611286, "id": "MD_2039994023674112893187955", "hash": "2039994023674112893187955793913093444198127740465359960803213178535548775815308338507382860126252520054554738616744086776784810724816845935586425537621885"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1153274678048422978442335 | 11532746780484229784423354735587373420608257291938847886071612866111121069093918044471793000128572621069061387483100490719436087196928983224639405086858374 | 2025-04-16T21:43:25 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -144.94062 | null | null | null | null | CO_1143932998356734258355677 | 11439329983567342583556776518649841571584446765919081628080786051261120783723560352076944104868266273830141968327077849336740020675676156024599195780821117 | 936186852328004218801440377060582597395188573371473758272992953754802066974324783616092005934556585592194238899727494408936240926692127621674708369827024 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
10.067217943369226,
0.026627288972926308,
13.941766621731981
],
[
10.06288115092881,
8.71283403092734,
14.000922621226595
],
[
1.265176630073701,
2.1806953231155344,
13.997483235153679
],
[
3.7888930500205795,
2.20885437900485,
14.00170286637992
],
[... | [
true,
true,
true
] | CCo7Cu16Fe19Mo7Ni15O | CCo7Cu16Fe19Mo7Ni15O | A19B16C15D7E7FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.10606060606060606,
0.24242424242424243,
0.2878787878787879,
0.10606060606060606,
0.22727272727272727,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_40"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/4752/MD_1097359523344109273664752.json | null | {"energy": -106.79480578611286, "id": "MD_1097359523344109273664752", "hash": "10973595233441092736647520432259855695103867029723220379788310994237328270917548445992462923619006700962666458858299966060814382495376364515393596670834897"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1152490286065558550275143 | 11524902860655585502751431166218155570172902172355110100761059386004637700405860718510569483411076112224032548298230005113980641095651507128652343874033599 | 2025-04-16T17:18:32 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -137.760207 | null | null | null | null | CO_8207910400498897516404582 | 8207910400498897516404582197367228369523430443619822844193652107750127307964450403686172514911287315837169196552450786346721562373227182903361844997806435 | 11395563077424889116030140209086973175247607092492852762820577241695637259875573936469902326126569667937552904697687155452109529078757812057089520337668126 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0400009155
]
] | [
[
5.045530950600009,
8.712034320700003,
1.2928694234999678
],
[
1.2707941377999996,
2.1318322412000192,
1.0571754251000471
],
[
3.8287409388999993,
2.16808899660001,
1.0626596348000632
],
[
1.1770271516000146,
0.813093517700001,
3.2903535596999887
],
[... | [
true,
true,
true
] | CCo14Cu13Fe11Mo13Ni13O | CCo14Cu13Fe11Mo13Ni13O | A14B13C13D13E11FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.21212121212121213,
0.19696969696969696,
0.16666666666666666,
0.19696969696969696,
0.19696969696969696,
0.015151515151515152
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_159"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/2600/MD_1053285679681837685152600.json | null | {"energy": -106.79480578611286, "id": "MD_1053285679681837685152600", "hash": "10532856796818376851526001380925734135368612481282578320887971812982317968545371735246334914485878649606103627869098197322375311831873216061003813218342012"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_6047737800792849395381944 | 6047737800792849395381944007917266193575612911926938431406093108366523661757996056887242938053995576908421156515209507161963607092510298418961948546397648 | 2025-04-16T20:25:58 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -136.032963 | null | null | null | null | CO_9582332794764962881504725 | 9582332794764962881504725774330419974266778943416664069087071329753629065845857398169893363778843991972258706084220722270544913996222248732266441232337591 | 8868018159859051580360168747435624646089533024988538147186042408169398043082669285415826252925822306288784819099946678887885956456387072115816351803041647 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0354003906
]
] | [
[
5.088525474499961,
8.723013508499992,
3.4415870918999416
],
[
7.64885396149999,
8.690069431500014,
3.3571315369000345
],
[
10.100467777700034,
8.729222737600017,
3.396638318799961
],
[
3.803018738999968,
2.3009361737999927,
3.3666245789000158
],
[
... | [
true,
true,
true
] | CCo11Cu8Fe17Mo13Ni15O | CCo11Cu8Fe17Mo13Ni15O | A17B15C13D11E8FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.16666666666666666,
0.12121212121212122,
0.25757575757575757,
0.19696969696969696,
0.22727272727272727,
0.015151515151515152
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_149"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/8996/MD_7999693395351517148438996.json | null | {"energy": -106.79480578611286, "id": "MD_7999693395351517148438996", "hash": "799969339535151714843899624163664656032610974051468622384261619081592853248745499776498175455071758469855880931799763269698533582305084791608383955950195"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1155240144220602440074755 | 11552401442206024400747559699235488148424631848090246494438751778976137511395082995204023787285410258278856816432840331163510195139898371083719944342885983 | 2025-04-16T18:08:07 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -150.8496 | null | null | null | null | CO_1155706839587674411348258 | 11557068395876744113482586829871937929768591097627624691222320511067536096290405550481401146891539128460494105087541881415185278703147706210622647797660219 | 4878193140896179239730345288500692894258733173872074951608945611563678942177807004936360313856874573375677203993729652242759906718241106611463286402400284 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
10.041502462182693,
0.0034278125695106957,
13.974086790165677
],
[
10.04629494946603,
8.727644655677594,
14.02235177396172
],
[
1.258796458413735,
2.1746223715242703,
13.962821375083626
],
[
3.7766765543683545,
2.174975145336295,
13.989511854562481
],
... | [
true,
true,
true
] | CCo7Cu16Fe17Mo3Ni21O | CCo7Cu16Fe17Mo3Ni21O | A21B17C16D7E3FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.10606060606060606,
0.24242424242424243,
0.25757575757575757,
0.045454545454545456,
0.3181818181818182,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_89"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/9659/MD_7986249996303474895229659.json | null | {"energy": -106.79480578611286, "id": "MD_7986249996303474895229659", "hash": "7986249996303474895229659075339363228461564397317163312202618104081267370817430908568639207016762198580356861061189256843076957557478309963499054479604287"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_6115260057623207830413107 | 6115260057623207830413107571137865122728565543550573277755581602592594315601345800315701616478847455948120887298721210864901382208997678049924261269261423 | 2025-04-16T18:52:13 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -148.1733 | null | null | null | null | CO_4520302324051005706709814 | 4520302324051005706709814849946913487583196384780667366386730008517954493220903964218771688376085157729690437198541828632672501216384811194960409738632873 | 2884641077302826430620861790303868732276709399258591936312406644302746929760701039903460078231110112087272936644414554289195122892976833248457124379225745 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
15.066396701847701,
8.66366647208407,
14.010238168891147
],
[
10.100790651961203,
8.723098905677121,
13.995766291073963
],
[
7.573544791828,
4.373187405582178,
14.001210026824882
],
[
1.254792439078505,
0.6712978785130735,
15.99240087697356
],
[
... | [
true,
true,
true
] | CCo10Cu19Fe20Mo4Ni11O | CCo10Cu19Fe20Mo4Ni11O | A20B19C11D10E4FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.15151515151515152,
0.2878787878787879,
0.30303030303030304,
0.06060606060606061,
0.16666666666666666,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_66"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/5317/MD_8735885408526076270375317.json | null | {"energy": -106.79480578611286, "id": "MD_8735885408526076270375317", "hash": "873588540852607627037531751146888590705802050273231606467226188276201107486758594376538954372734616167470347180024354902220689788836349887614675812982245"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1158213733862092685481884 | 11582137338620926854818846926233821509999606356481135402235201800394926737103834737993235503876474364218012938117877174059442534662886710776011752386919784 | 2025-04-16T21:28:46 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -140.53908 | null | null | null | null | CO_3211265506518409217108580 | 3211265506518409217108580414583019505277561032491759923785016728187218943786999570833879704856830756989547315470997607468835021456051286444771991951749900 | 3476094519787797693453102816691153817077546843125582097492040316004834720969510981637415240516379712346141028562858956626524433950171152210959592620970210 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
5.072617350781028,
8.704290987018197,
14.018903103690056
],
[
10.063017242815745,
8.718256890139893,
13.984601006423873
],
[
11.314188484521061,
2.1920015012846896,
13.974872008805448
],
[
3.754454934243158,
2.177210970486674,
13.944451001368407
],
[... | [
true,
true,
true
] | CCo10Cu14Fe17Mo4Ni19O | CCo10Cu14Fe17Mo4Ni19O | A19B17C14D10E4FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.15151515151515152,
0.21212121212121213,
0.25757575757575757,
0.06060606060606061,
0.2878787878787879,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_52"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/0441/MD_6356804595605232312110441.json | null | {"energy": -106.79480578611286, "id": "MD_6356804595605232312110441", "hash": "6356804595605232312110441600441340679396253366228621702522199845561711936845248726419567221175464585521802675873280686882923119658408999485331739215421003"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_6118398713592544942427902 | 6118398713592544942427902100907866571906352063082697528146912193271957863245223437082544245061130788356871612611876186023414787001365701874993560539041124 | 2025-04-16T17:54:59 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -63.964494 | null | null | null | null | CO_6718388869831095887904354 | 6718388869831095887904354423479057746514361351003139718628196805028538385119773455715721574118664986275341404610215795060129178894314153282779736883156392 | 11386214781354017863612022114398629504520361550626952015900917913259336860832224253334820621191979717286871803883634559586995017138582647878725084226146409 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0354003906
]
] | [
[
0.07549443809999447,
0.008487434999977818,
3.394990767299979
],
[
7.684692868300015,
8.707004032699986,
3.3053322475999507
],
[
10.114397121599977,
8.728835128500004,
3.3938347909999544
],
[
3.8554309235999944,
2.3334551874000193,
3.39165066330006
],
... | [
true,
true,
true
] | CCo13Cu13Fe14Mo13Ni11O | CCo13Cu13Fe14Mo13Ni11O | A14B13C13D13E11FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.19696969696969696,
0.19696969696969696,
0.21212121212121213,
0.19696969696969696,
0.16666666666666666,
0.015151515151515152
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
27,
27,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_116"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/6844/MD_3203162271330199411866844.json | null | {"energy": -106.79480578611286, "id": "MD_3203162271330199411866844", "hash": "3203162271330199411866844027410104848350607999980183362599267975854783406525049100220881240635725092179042443715351357337976923113422088838598514780706999"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1163309279153394070627462 | 11633092791533940706274624092091328072183483363161689902009811715417146101090657233283255206812173949779624086149554782579381134570786904225738446486784700 | 2025-04-16T17:50:00 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -126.057756 | null | null | null | null | CO_9862377310095494916254364 | 9862377310095494916254364855795679881471704356410924824754626553969510879066376788691816399342069296132748397704734702465854717162099929514650483332685838 | 3653915205086383276057154976266943834921525946369052476429031994674158969634374329287135964798602935169164278128278549715656336383872793274739861850685185 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0354003906
]
] | [
[
0.16620413639999226,
0.0192268979000123,
3.3693635591999844
],
[
7.45009921870001,
8.571688148199973,
3.2707760847000418
],
[
5.005569570399976,
0.007065394000003887,
3.39877087439996
],
[
3.811198758700026,
2.1821886886000113,
3.4137475939000397
],
... | [
true,
true,
true
] | CCo15Cu12Fe13Mo12Ni12O | CCo15Cu12Fe13Mo12Ni12O | A15B13C12D12E12FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.22727272727272727,
0.18181818181818182,
0.19696969696969696,
0.18181818181818182,
0.18181818181818182,
0.015151515151515152
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
27,
27,
27,
27,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_121"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/9573/MD_5372700743522396410689573.json | null | {"energy": -106.79480578611286, "id": "MD_5372700743522396410689573", "hash": "5372700743522396410689573427625896697098246761862638147403129627432790968404565377616273349172495697963438525163162996070512450720347781901946216357718202"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_6183291359034971776926882 | 6183291359034971776926882590039724630554835547815624343379108658974469606280035639306476628535630453055470339932270916178445560388405292443460970297735680 | 2025-04-16T15:09:30 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -134.66046 | null | null | null | null | CO_7054619881403423834989052 | 7054619881403423834989052366812489872487983222120106108039245493483928412510804256456447336675973342644491252537181334496791597305098708295527653450432237 | 5472590106683762866865614005202907445211651760748035243669050505202540701627807753053124167954997541318176631769386021323078811025889955205640272738385376 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
15.066396766275473,
8.663666503158423,
14.010238143487577
],
[
10.10079064971406,
8.723098901766344,
13.995766354303104
],
[
7.573544760496699,
4.37318741926391,
14.001210041528225
],
[
1.2547924634554017,
0.6712979285175662,
15.992400853065467
],
[
... | [
true,
true,
true
] | CCo10Cu19Fe20Mo4Ni11O | CCo10Cu19Fe20Mo4Ni11O | A20B19C11D10E4FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.15151515151515152,
0.2878787878787879,
0.30303030303030304,
0.06060606060606061,
0.16666666666666666,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_14"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/1701/MD_8708191191846637292721701.json | null | {"energy": -106.79480578611286, "id": "MD_8708191191846637292721701", "hash": "8708191191846637292721701894871211056687298344562653417917794134749073893278348746832355514688625393316283553130700674721372104099721675933738942991640361"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1166979726576107476533948 | 11669797265761074765339489679236354455894491807242335634558131012290859654711247366985427430942097157438661477381386759463861248380645842067926828979675860 | 2025-04-16T21:51:00 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -117.357174 | null | null | null | null | CO_8739466870021626917280548 | 8739466870021626917280548207397583688260701078102300906449258638165888118157224971952153304081678068180499618954818948109323989310264975437273798162187207 | 12196104545529733110843294853354197249442399131094323962547921606547523214243479428438459699148147393474897578101548381286196254117685242048419416484439136 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0354003906
]
] | [
[
0.16620413639999226,
0.0192268979000123,
3.3693635591999844
],
[
7.45009921870001,
8.571688148199973,
3.2707760847000418
],
[
5.005569570399976,
0.007065394000003887,
3.39877087439996
],
[
3.811198758700026,
2.1821886886000113,
3.4137475939000397
],
... | [
true,
true,
true
] | CCo15Cu12Fe13Mo12Ni12O | CCo15Cu12Fe13Mo12Ni12O | A15B13C12D12E12FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.22727272727272727,
0.18181818181818182,
0.19696969696969696,
0.18181818181818182,
0.18181818181818182,
0.015151515151515152
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
27,
27,
27,
27,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_124"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/4014/MD_2679610190750739122154014.json | null | {"energy": -106.79480578611286, "id": "MD_2679610190750739122154014", "hash": "2679610190750739122154014800678201744509350009432516110530468491042707579756409185943080572688804003486478637970085325702254956447083351780519816780017565"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1174183514706001781380027 | 1174183514706001781380027930573837507000444789623649837050876948599036238722101080212078899900671138768494548765093629705968161123311839531538535783306637 | 2025-04-16T15:44:08 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -132.688495 | null | null | null | null | CO_1275163066271513970266125 | 12751630662715139702661250190281771899291129088179842056142531716127280443654425261895921323038703702920762469896681117606259810130444163954412356805193160 | 5518224647386734187750828016705016293621818350745932375142804238023073470370960849908881265888729449615302719070557584569712833054922769173228914669806111 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0400009155
]
] | [
[
10.066023620000015,
0.06633277569997492,
0.8923198123999306
],
[
5.042896217399984,
0.005205935400023372,
0.7684493677999551
],
[
1.2374069876999865,
2.137000282200031,
0.8824825341000314
],
[
4.989557159599978,
4.495496756200005,
0.7915663058999648
],... | [
true,
true,
true
] | CCo14Cu16Fe9Mo17Ni8O | CCo14Cu16Fe9Mo17Ni8O | A17B16C14D9E8FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.21212121212121213,
0.24242424242424243,
0.13636363636363635,
0.25757575757575757,
0.12121212121212122,
0.015151515151515152
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
26,
26,
26,
26,
26,
26,
26,
26,
26,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_187"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/5463/MD_4121021420635012345235463.json | null | {"energy": -106.79480578611286, "id": "MD_4121021420635012345235463", "hash": "4121021420635012345235463750471487984585675233904957885697089242638919429809729737384350037774122694116857458721752545441027611875789210034871591928885009"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1187705907676144867964074 | 11877059076761448679640745313796798313804693874633955739544654225672591620854011556886784626295719154502752394983042936223756353295279534413406328225450025 | 2025-04-16T21:51:46 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -125.13204 | null | null | null | null | CO_1963522745917554529724516 | 1963522745917554529724516200285399379743390947625938912666133259830597732597349308457009267357493413164177761546524362222547572328424242981111030762320153 | 11793990950101403988361941362903163014914681569166112525979197647015023612002322400922547715494026678781744323882161646814745563453838460928540131542494881 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
15.066396766275473,
8.663666503158423,
14.010238143487577
],
[
10.10079064971406,
8.723098901766344,
13.995766354303104
],
[
7.573544760496699,
4.37318741926391,
14.001210041528225
],
[
1.2547924634554017,
0.6712979285175662,
15.992400853065467
],
[
... | [
true,
true,
true
] | CCo10Cu19Fe20Mo4Ni11O | CCo10Cu19Fe20Mo4Ni11O | A20B19C11D10E4FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.15151515151515152,
0.2878787878787879,
0.30303030303030304,
0.06060606060606061,
0.16666666666666666,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_13"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/5350/MD_1029452169709539034315350.json | null | {"energy": -106.79480578611286, "id": "MD_1029452169709539034315350", "hash": "10294521697095390343153507772078218866412541539058345119132989034948486185025115595636152985349310283833471967312206462471066664877300754341004632306879279"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1193991763725245077153430 | 11939917637252450771534309837997177970550796542126394715047845707546805425189196731524394006212034077335779300025546073465760352943174100910656110125953575 | 2025-04-16T16:41:55 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -139.71012 | null | null | null | null | CO_1933818941455348239121600 | 1933818941455348239121600088361406157006364022431360573778910923833722614692766463394234235961012665375836839070960457026036478349769735944417218095391052 | 10717264320019074185265880234702879534064190846760599425081955564209522659695784250736020743038103387213075850123286484330148449902044378904730609282757046 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
5.0147103756359925,
8.67965202443226,
14.010206043299727
],
[
5.030944173649324,
0.08549583912752276,
13.876894034544712
],
[
7.559079003874692,
4.330282695810059,
13.99447589907394
],
[
10.073443442018762,
4.377027139777352,
13.950654946880151
],
[
... | [
true,
true,
true
] | CCo5Cu17Fe23Mo6Ni13O | CCo5Cu17Fe23Mo6Ni13O | A23B17C13D6E5FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.07575757575757576,
0.25757575757575757,
0.3484848484848485,
0.09090909090909091,
0.19696969696969696,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_105"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/0443/MD_7822764638828608535770443.json | null | {"energy": -106.79480578611286, "id": "MD_7822764638828608535770443", "hash": "7822764638828608535770443472407092494195757903117727154866366741288838585799446792542234628437910747996172510483141481701263271204470625428039022923100543"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1198075976228598833097201 | 11980759762285988330972013238065719193598176353437357232411077362355398334447342729738646900742042470572586947407487450578099683475815320403090985562440604 | 2025-04-17T17:56:16 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -120.76548 | null | null | null | null | CO_1117840627042841653478034 | 11178406270428416534780349074771514902864783687968833393045521418474305083594000690537511118786591320669905911133369162038121801290202623100151324523733199 | 7718317832191275246140829034709741591457762378734783554466063029880960476089287224684460514262420656858792359520652226877816857394639972252861551091485467 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
10.067217943369226,
0.026627288972926308,
13.941766621731981
],
[
10.06288115092881,
8.71283403092734,
14.000922621226595
],
[
1.265176630073701,
2.1806953231155344,
13.997483235153679
],
[
3.7888930500205795,
2.20885437900485,
14.00170286637992
],
[... | [
true,
true,
true
] | CCo7Cu16Fe19Mo7Ni15O | CCo7Cu16Fe19Mo7Ni15O | A19B16C15D7E7FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.10606060606060606,
0.24242424242424243,
0.2878787878787879,
0.10606060606060606,
0.22727272727272727,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_38"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/4595/MD_1367847223119456899524595.json | null | {"energy": -106.79480578611286, "id": "MD_1367847223119456899524595", "hash": "1367847223119456899524595247781294956411365928742695644163380258330133456845251122468007183051318394353551218518377080543225207330880941407499551829443883"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_6531327520329634843727972 | 6531327520329634843727972582945639258769899760183876369491940247193640983526052200985536043674846027827233078288149875228550728837939651093580794364120943 | 2025-04-16T17:19:09 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -118.66008 | null | null | null | null | CO_1284974064349829867011111 | 12849740643498298670111110416290276660567586449641865186824857449885370509166997510708533478704995508103449374933200115379409766958994448066350364649769423 | 10340052796968936815418791445478018507934179505936273890955969308074062671243248530228451151170239988899866311979340674347302999685744017258743622576142130 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
15.086005984361632,
8.692867504958821,
14.018050088749561
],
[
4.996292145248843,
0.07735388720333136,
13.842993922417207
],
[
7.532739201533108,
4.3253189867307285,
14.020787005515869
],
[
10.022875669787831,
4.365661437932201,
13.978316907935913
],
... | [
true,
true,
true
] | CCo7Cu15Fe22Mo5Ni15O | CCo7Cu15Fe22Mo5Ni15O | A22B15C15D7E5FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.10606060606060606,
0.22727272727272727,
0.3333333333333333,
0.07575757575757576,
0.22727272727272727,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_90"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/0785/MD_1163401211298366907870785.json | null | {"energy": -106.79480578611286, "id": "MD_1163401211298366907870785", "hash": "11634012112983669078707857336829912840220466835219121223214797502181428503832124392605335943310298901917933368832269381845828534191938510483451340908430839"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1202098893173507973239786 | 12020988931735079732397864667255050503305199516671857567532065283740699795252126299979445295355145710860463625779166511046355588353877488754784510062769105 | 2025-04-16T21:22:14 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -145.3188 | null | null | null | null | CO_1911520362070672150424897 | 1911520362070672150424897388169201962192047169554644841606135207900184340392909938592722351054520853744770243113265356768021591719657415727244982276383753 | 8872584425557295154598988191250970973670451750216772810380128566397765479096555890855917033627910078514274440445297343168671281230035103015649426923654766 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
10.061139574708955,
0.028502688793916466,
13.950307636906901
],
[
10.062080731198352,
8.710558004451007,
14.013184866459353
],
[
1.2622384469109702,
2.175540192519181,
13.999024108472328
],
[
3.7906399855042863,
2.2042042418971204,
14.004620857114574
]... | [
true,
true,
true
] | CCo7Cu14Fe19Mo8Ni16O | CCo7Cu14Fe19Mo8Ni16O | A19B16C14D8E7FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.10606060606060606,
0.21212121212121213,
0.2878787878787879,
0.12121212121212122,
0.24242424242424243,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_7"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/7577/MD_5676059480297936041767577.json | null | {"energy": -106.79480578611286, "id": "MD_5676059480297936041767577", "hash": "5676059480297936041767577235222820881267858838205915272090318979723829672065105630296764802108567593429842944174146234236586285853087105960584776922064389"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1205447036780252527351007 | 1205447036780252527351007282652463354972325924850218622916531982648069210402059445918507320797385613764773583221059857237641009990714429252265571680814941 | 2025-04-16T18:26:36 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -119.387216 | null | null | null | null | CO_3569283698074359878875037 | 3569283698074359878875037873862414736261966813902855538742561077134619296153573348982104803609157490325859622704103867223306926468871638011621749691578769 | 12137029201140017570208719070192390393433419106896431090298698084891882899648791183478563728341350250286028912754102983319295381806856030244704474460959030 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0354003906
]
] | [
[
5.088525474499961,
8.723013508499992,
3.4415870918999416
],
[
7.64885396149999,
8.690069431500014,
3.3571315369000345
],
[
10.100467777700034,
8.729222737600017,
3.396638318799961
],
[
3.803018738999968,
2.3009361737999927,
3.3666245789000158
],
[
... | [
true,
true,
true
] | CCo11Cu8Fe17Mo13Ni15O | CCo11Cu8Fe17Mo13Ni15O | A17B15C13D11E8FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.16666666666666666,
0.12121212121212122,
0.25757575757575757,
0.19696969696969696,
0.22727272727272727,
0.015151515151515152
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_150"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/9853/MD_2993809338055123025719853.json | null | {"energy": -106.79480578611286, "id": "MD_2993809338055123025719853", "hash": "2993809338055123025719853253930594547549270289737426600052377928192666698202844284740912896796855068700858532521315617184811928859304244171517190020684174"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1205924210107352591736589 | 12059242101073525917365893955547349486709034035658878692399929784516704345138323181816553464259510759657817309411861775939031182009001273721097513129404472 | 2025-04-16T16:34:13 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -128.4558 | null | null | null | null | CO_1032179292197530762757444 | 10321792921975307627574449457725004510623067445690570551741405679442943600893886176481336063471931516104602196295260320075936750130395958855399992304285271 | 12779533096751582765760344843233245885287126762284155038572295452788274549094843348395369437134171669600128686284316179643781345135249135097265016582341457 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
15.066396766275473,
8.663666503158423,
14.010238143487577
],
[
10.10079064971406,
8.723098901766344,
13.995766354303104
],
[
7.573544760496699,
4.37318741926391,
14.001210041528225
],
[
1.2547924634554017,
0.6712979285175662,
15.992400853065467
],
[
... | [
true,
true,
true
] | CCo10Cu19Fe20Mo4Ni11O | CCo10Cu19Fe20Mo4Ni11O | A20B19C11D10E4FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.15151515151515152,
0.2878787878787879,
0.30303030303030304,
0.06060606060606061,
0.16666666666666666,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_12"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/8325/MD_5692282964041274645988325.json | null | {"energy": -106.79480578611286, "id": "MD_5692282964041274645988325", "hash": "5692282964041274645988325332306442948699992138643645147967847650008458682651895306491010419609182722826422757007073332751791184410179768371283934460285905"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1209300784395527716744681 | 12093007843955277167446819980527107528354539024547157924175556836712409330108808871670346067190105337327576108898671958322987107966283795963238256586038231 | 2025-04-16T15:42:55 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -149.556481 | null | null | null | null | CO_7161840184500263059158441 | 7161840184500263059158441919888145115397920586061122798427722747364453686448043819908469838801999671809704268010674815458860604451643454113766783402266165 | 3789937422634744908947923649113245711193343195606331122901048928157560131873564455812081214067481055469455061732341305423131131324794455060510451030512564 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0354003906
]
] | [
[
0.060791864600032094,
0.06593020590000388,
3.453913037000031
],
[
2.6895258010000114,
0.03459742609997156,
3.3106092638999804
],
[
10.027041899300043,
8.724457448100027,
3.3697788405999853
],
[
3.7781205015000086,
2.399966197599983,
3.498008400399944
]... | [
true,
true,
true
] | CCo14Cu14Fe16Mo14Ni6O | CCo14Cu14Fe16Mo14Ni6O | A16B14C14D14E6FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.21212121212121213,
0.21212121212121213,
0.24242424242424243,
0.21212121212121213,
0.09090909090909091,
0.015151515151515152
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
27,
27,
27,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_135"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/5316/MD_7127153520449423487325316.json | null | {"energy": -106.79480578611286, "id": "MD_7127153520449423487325316", "hash": "7127153520449423487325316091830480631698556938868903287113617733275465103829192887858853197169105514923710545736450853491723899386198151739490930222924166"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_6604961338202497287532212 | 6604961338202497287532212349913702472720361268884791757076163384060800196113244407542973694586332698876084832756553617583403376887794013725102039328772985 | 2025-04-16T17:54:05 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -116.590188 | null | null | null | null | CO_5179674859832405469589024 | 5179674859832405469589024221332685628067528008912707252301816290970653537521571242191043522195012909630868956119269463780558459511134924099419561456368362 | 11829850580120250062059955794931865832509095400243647586001047595502105394923526928809128495710277101849571792854876329809003394183635470970756447598233061 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0354003906
]
] | [
[
0.07549443809999447,
0.008487434999977818,
3.394990767299979
],
[
7.684692868300015,
8.707004032699986,
3.3053322475999507
],
[
10.114397121599977,
8.728835128500004,
3.3938347909999544
],
[
3.8554309235999944,
2.3334551874000193,
3.39165066330006
],
... | [
true,
true,
true
] | CCo13Cu13Fe14Mo13Ni11O | CCo13Cu13Fe14Mo13Ni11O | A14B13C13D13E11FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.19696969696969696,
0.19696969696969696,
0.21212121212121213,
0.19696969696969696,
0.16666666666666666,
0.015151515151515152
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
27,
27,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_111"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/0239/MD_1243500669773871288170239.json | null | {"energy": -106.79480578611286, "id": "MD_1243500669773871288170239", "hash": "12435006697738712881702392428672916163590626783719724456752092248132853463918282312852119256463893903799505980520403370863059842629520774480444225548098193"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_6626210429829713160986450 | 6626210429829713160986450864301042550320932630442082708446358647117760274164857985201417675203799032402657956171628885978290048236898969550204624816100451 | 2025-04-16T17:19:33 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -142.3818 | null | null | null | null | CO_9988531424152247366710033 | 9988531424152247366710033767076809820543874100443606153098486993363198031127873910522701086192357812725702700096492048196844533722877911893933272629309211 | 7533596400276344696973062225234713678739284739226312960832256254887587651792479849678802969593932697224620899810447363496513098670267739138206616048765560 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
15.089509393269326,
8.68785082986535,
14.037558537698356
],
[
4.996817437731815,
0.07736765774439867,
13.845995373288558
],
[
7.538739021829256,
4.32559942880826,
14.00417078149242
],
[
10.024056726714775,
4.368848212769548,
13.959611453975999
],
[
... | [
true,
true,
true
] | CCo6Cu14Fe23Mo7Ni14O | CCo6Cu14Fe23Mo7Ni14O | A23B14C14D7E6FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.09090909090909091,
0.21212121212121213,
0.3484848484848485,
0.10606060606060606,
0.21212121212121213,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_77"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/2416/MD_7886810595181448386972416.json | null | {"energy": -106.79480578611286, "id": "MD_7886810595181448386972416", "hash": "788681059518144838697241636440025104555600067943920018442779270901525914294907643587099426097118147182726797329152222111859421081278386343570418492607870"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_6623752988281272085774799 | 6623752988281272085774799267600920117854300438696495352238015341788592841566101262518997571990708493457809498929926829230725705544955371393709100933474817 | 2025-04-16T17:21:42 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -148.35282 | null | null | null | null | CO_1253773932685090252588147 | 12537739326850902525881472539340340293418537809946552555222000128890700879234833355155310187859340657907514677514403670737380063745970327919972449564744662 | 3133850372218743217916050566384981367061324429192335922751030657365731927321842385933142802546485507247186285807143147020367635865353183117144341307353357 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
15.066396766275473,
8.663666503158423,
14.010238143487577
],
[
10.10079064971406,
8.723098901766344,
13.995766354303104
],
[
7.573544760496699,
4.37318741926391,
14.001210041528225
],
[
1.2547924634554017,
0.6712979285175662,
15.992400853065467
],
[
... | [
true,
true,
true
] | CCo10Cu19Fe20Mo4Ni11O | CCo10Cu19Fe20Mo4Ni11O | A20B19C11D10E4FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.15151515151515152,
0.2878787878787879,
0.30303030303030304,
0.06060606060606061,
0.16666666666666666,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_18"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/5383/MD_8996447004889593104885383.json | null | {"energy": -106.79480578611286, "id": "MD_8996447004889593104885383", "hash": "8996447004889593104885383609547115660459902769133857097208361610820375882509221072750139636226650009779424283871780207505771795683440694325618815326854064"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_6750693410360136550836397 | 6750693410360136550836397186833610535502644534020432346593543859484237156863657708462655957413220863006693238791561580686166707386772475901226733846720432 | 2025-04-16T16:09:54 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -143.829576 | null | null | null | null | CO_1103115569981946402350687 | 11031155699819464023506874625595221234516230344341987273178970907976506067632470770164059599696159243923995757760104592260162829446403893238325750671098179 | 11865084241770544626490653068184670108173793954302331342957395606114443902276557915311068859512194783269570620453380411635162932985204261168128173509391754 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0354003906
]
] | [
[
0.060791864600032094,
0.06593020590000388,
3.453913037000031
],
[
2.6895258010000114,
0.03459742609997156,
3.3106092638999804
],
[
10.027041899300043,
8.724457448100027,
3.3697788405999853
],
[
3.7781205015000086,
2.399966197599983,
3.498008400399944
]... | [
true,
true,
true
] | CCo14Cu14Fe16Mo14Ni6O | CCo14Cu14Fe16Mo14Ni6O | A16B14C14D14E6FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.21212121212121213,
0.21212121212121213,
0.24242424242424243,
0.21212121212121213,
0.09090909090909091,
0.015151515151515152
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
27,
27,
27,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_134"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/6214/MD_1947422779449986675456214.json | null | {"energy": -106.79480578611286, "id": "MD_1947422779449986675456214", "hash": "1947422779449986675456214012672018547600243636659558582453844768463983791289023049209924091863659133057245954987505696300569679928920626885963311465559054"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1243405983033035496748019 | 12434059830330354967480198697240128766737669715836228778820731029624096434208953525586474902223757213513533107673580808863647622846337083277786175370354065 | 2025-04-16T16:55:31 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -135.89862 | null | null | null | null | CO_8707259660607125721743449 | 8707259660607125721743449741277063979677105279133400452281410663589734210170327227938267593197190996987805518136822747721121312134903251981842196240237609 | 11120651873295642655889958365517308259853476499293226298705909112457739942884325712408358422452196046511673677739884080944973240019847979129407930183954351 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
15.086005984361632,
8.692867504958821,
14.018050088749561
],
[
4.996292145248843,
0.07735388720333136,
13.842993922417207
],
[
7.532739201533108,
4.3253189867307285,
14.020787005515869
],
[
10.022875669787831,
4.365661437932201,
13.978316907935913
],
... | [
true,
true,
true
] | CCo7Cu15Fe22Mo5Ni15O | CCo7Cu15Fe22Mo5Ni15O | A22B15C15D7E5FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.10606060606060606,
0.22727272727272727,
0.3333333333333333,
0.07575757575757576,
0.22727272727272727,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_96"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/5056/MD_5905355675167832855855056.json | null | {"energy": -106.79480578611286, "id": "MD_5905355675167832855855056", "hash": "5905355675167832855855056680470115066937561534411593690673191964937984600836170003814530170688584792876331300673000511874935664462879006500742719817026770"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1248883042662837690865994 | 12488830426628376908659945224928728648008999244072393063392895119952837425704651661979017642285483839395869672833874620720306301279195410471059270308169767 | 2025-04-16T20:07:31 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -133.25664 | null | null | null | null | CO_2872522350210466198460918 | 2872522350210466198460918988499666660307910497696116688058347123502166123979820499085493368674614775456546657848529591738763269214976543792336897229440977 | 9467695219384850503224527975484772143686732224633923035637754895838414593849586755274683139355953220893852083173889862710350963638362645904695533919400073 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
5.072617350781028,
8.704290987018197,
14.018903103690056
],
[
10.063017242815745,
8.718256890139893,
13.984601006423873
],
[
11.314188484521061,
2.1920015012846896,
13.974872008805448
],
[
3.754454934243158,
2.177210970486674,
13.944451001368407
],
[... | [
true,
true,
true
] | CCo10Cu14Fe17Mo4Ni19O | CCo10Cu14Fe17Mo4Ni19O | A19B17C14D10E4FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.15151515151515152,
0.21212121212121213,
0.25757575757575757,
0.06060606060606061,
0.2878787878787879,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_53"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/4661/MD_6732636254470273583524661.json | null | {"energy": -106.79480578611286, "id": "MD_6732636254470273583524661", "hash": "6732636254470273583524661560136272299409966571940137989068231182767389663018039628007628953827502461011582939217656693275723613753633633986022684665712769"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_7055444905590125431213240 | 7055444905590125431213240893073191425602992978972955197941968660814185177011729509163340227868758048792120375313112886222469503097267649278467022091382406 | 2025-04-16T16:25:53 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -139.90482 | null | null | null | null | CO_7446376640379854993332819 | 7446376640379854993332819390367168461874267190799375624563569802991699990325785154002017737721708495642132897582566953440936696575723933564852686027309342 | 10086661365122104235106083748048920347900787421453345915260167982434449238894546060319727352361064236620527743639444696700083429957295868869094564985832129 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
15.066396701847701,
8.66366647208407,
14.010238168891147
],
[
10.100790651961203,
8.723098905677121,
13.995766291073963
],
[
7.573544791828,
4.373187405582178,
14.001210026824882
],
[
1.254792439078505,
0.6712978785130735,
15.99240087697356
],
[
... | [
true,
true,
true
] | CCo10Cu19Fe20Mo4Ni11O | CCo10Cu19Fe20Mo4Ni11O | A20B19C11D10E4FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.15151515151515152,
0.2878787878787879,
0.30303030303030304,
0.06060606060606061,
0.16666666666666666,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_68"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/8450/MD_1098651155209202877008450.json | null | {"energy": -106.79480578611286, "id": "MD_1098651155209202877008450", "hash": "10986511552092028770084501521306748926832419046444189676473018652652940402440216686187426278889359240734342367997567183229846516195946266297468164749080706"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_7086681015272006933321531 | 7086681015272006933321531827084196873706961935571558211989616405861712073047127116346348181051362216846833560962552105062381206624579597691581108195286923 | 2025-04-16T17:04:26 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -136.52496 | null | null | null | null | CO_1591347265126955187806492 | 1591347265126955187806492692587218438877569411480400210221488242820887543859674738034393286243054432890614942721164314288083064548549503514749929288546196 | 3394431901669520270462429992305545983899012281809750377855353644219808705937415216713957270002126178897524992581444919431150517110076596175815143231699678 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
15.089509393269326,
8.68785082986535,
14.037558537698356
],
[
4.996817437731815,
0.07736765774439867,
13.845995373288558
],
[
7.538739021829256,
4.32559942880826,
14.00417078149242
],
[
10.024056726714775,
4.368848212769548,
13.959611453975999
],
[
... | [
true,
true,
true
] | CCo6Cu14Fe23Mo7Ni14O | CCo6Cu14Fe23Mo7Ni14O | A23B14C14D7E6FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.09090909090909091,
0.21212121212121213,
0.3484848484848485,
0.10606060606060606,
0.21212121212121213,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_71"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/3106/MD_1168813498776085660253106.json | null | {"energy": -106.79480578611286, "id": "MD_1168813498776085660253106", "hash": "11688134987760856602531065819320243615771122596142259649938560198215119433817124422626125116167705034998685793698608879766803738251761306610914643972140271"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1254622452930760873704291 | 12546224529307608737042917885452445139365938915241386045551692682569234873664961066168020483892481434696435845957793378109168787883139914713988776011033842 | 2025-04-16T16:56:16 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -130.987262 | null | null | null | null | CO_6292431356175528645929502 | 6292431356175528645929502165667275832512714451601337283247045832142436001624951791820627930126212872031336746762055091778383995648851466477427483401818027 | 12197377258793045313524384897564855638130051928086117548307582729139019424813957077154128614641009995668755829831070247340302662504524296039949632789624296 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0400009155
]
] | [
[
15.104706592099987,
8.699766707600007,
1.5505858745999892
],
[
7.557799177900002,
8.692113703299988,
1.5861035407000141
],
[
5.051763506400028,
4.328897718500002,
1.8558265584000004
],
[
2.505379866099986,
3.001723139499974,
3.9984499117000674
],
[
... | [
true,
true,
true
] | CCo13Cu13Fe12Mo13Ni13O | CCo13Cu13Fe12Mo13Ni13O | A13B13C13D13E12FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.19696969696969696,
0.19696969696969696,
0.18181818181818182,
0.19696969696969696,
0.19696969696969696,
0.015151515151515152
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_164"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/9770/MD_8221378455278557908789770.json | null | {"energy": -106.79480578611286, "id": "MD_8221378455278557908789770", "hash": "8221378455278557908789770710093525199134372371413962263765755214246461133554071457521857289214441620155145322435577634163285399669615047380656500546516290"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1257205224611795780880618 | 12572052246117957808806180347458005154368208557197383569922874884307113268310300142030319137682522811485531095603185631834705934711227639148612230851109667 | 2025-04-16T21:13:40 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -134.821236 | null | null | null | null | CO_6708687486592401407250288 | 6708687486592401407250288563652802349386690085527914285695160010187627262476626774390507457299463537253353412971134328398892965521388241711686879385973229 | 1141882843632962863869930193416788587914875964716195031747154768647652146737951039705855778411664834329808011670697731083645086228645431429426073919339032 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0354003906
]
] | [
[
0.049810896700015435,
0.008289981100004963,
3.4559747897000417
],
[
7.641048465100017,
8.691888482700008,
3.3185370469000297
],
[
5.052100135099982,
0.02379712770002648,
3.3709739971000015
],
[
3.8153068257000333,
2.344494644099996,
3.365387603800034
]... | [
true,
true,
true
] | CCo17Cu8Fe13Mo16Ni10O | CCo17Cu8Fe13Mo16Ni10O | A17B16C13D10E8FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.25757575757575757,
0.12121212121212122,
0.19696969696969696,
0.24242424242424243,
0.15151515151515152,
0.015151515151515152
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
27,
27,
27,
27,
27,
27,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_143"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/7983/MD_1700567244118341032147983.json | null | {"energy": -106.79480578611286, "id": "MD_1700567244118341032147983", "hash": "1700567244118341032147983666868007631786833651901227660463230560339957876391763740522992391901305833481916238204790091725059702850147968258223369817574952"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1262746038763705854555995 | 12627460387637058545559958232397920590140582138058326195218245976335685495936396946043330507666409458900423844198818360390631584366623161535285680481527747 | 2025-04-16T17:26:48 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -144.4146 | null | null | null | null | CO_4957789900661162889432493 | 4957789900661162889432493133010574350296762581600668561875027082242935782157381207813709797192686970584035740396718691792741595368873765073927256659495566 | 12518811969390021158714342896054341998855856337403048636313939540700490372453357225722427183778403888752486767522740241462248716622517003116787526805012704 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
5.0147103756359925,
8.67965202443226,
14.010206043299727
],
[
5.030944173649324,
0.08549583912752276,
13.876894034544712
],
[
7.559079003874692,
4.330282695810059,
13.99447589907394
],
[
10.073443442018762,
4.377027139777352,
13.950654946880151
],
[
... | [
true,
true,
true
] | CCo5Cu17Fe23Mo6Ni13O | CCo5Cu17Fe23Mo6Ni13O | A23B17C13D6E5FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.07575757575757576,
0.25757575757575757,
0.3484848484848485,
0.09090909090909091,
0.19696969696969696,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_106"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/4929/MD_8616241902295901771564929.json | null | {"energy": -106.79480578611286, "id": "MD_8616241902295901771564929", "hash": "8616241902295901771564929311150558997717211631558694658005115478542075287071403851159124128809147698500542548474302507837023603027745995028393654548347108"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1266931127390475451668188 | 1266931127390475451668188335316590473058379968379803102157234815918835722527439386797196921241854198465885078456794116591108441556027294296168443184390796 | 2025-04-16T22:03:29 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -66.47652 | null | null | null | null | CO_3638788273349853727761185 | 3638788273349853727761185871814050881573571582016076664705670303695948843348043415740634485060294782527779162701695856538945417210464346891417301803372487 | 12535853594755859649523851629879841627239954034016325347404543105801285617749488356052713144454467483501628374974227414886405646551270716574341291684909969 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
15.066396701847701,
8.66366647208407,
14.010238168891147
],
[
10.100790651961203,
8.723098905677121,
13.995766291073963
],
[
7.573544791828,
4.373187405582178,
14.001210026824882
],
[
1.254792439078505,
0.6712978785130735,
15.99240087697356
],
[
... | [
true,
true,
true
] | CCo10Cu19Fe20Mo4Ni11O | CCo10Cu19Fe20Mo4Ni11O | A20B19C11D10E4FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.15151515151515152,
0.2878787878787879,
0.30303030303030304,
0.06060606060606061,
0.16666666666666666,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_67"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/1711/MD_1343044772363564959891711.json | null | {"energy": -106.79480578611286, "id": "MD_1343044772363564959891711", "hash": "134304477236356495989171178957366078079160067926657006950799898522032086029763907030917591535840634553750264685395561305217897315322566045736441881286580"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1271520697304570209807651 | 12715206973045702098076518620340517694195063020276023075400537918367476965414202196906062248938731946672963353204761778591848110009035743984038934860763088 | 2025-04-16T20:33:11 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -136.297524 | null | null | null | null | CO_8669519836732273699887083 | 8669519836732273699887083366093296421029658127826050942359205306997296697290969259747070975230300960161874227298137742310892197186786123774907179681359894 | 6468466462893363853979048074620076331272921228434527747132406919757815857955831259368702767551059482691875100590853971044773843491641179852143383715746405 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0354003906
]
] | [
[
0.07549443809999447,
0.008487434999977818,
3.394990767299979
],
[
7.684692868300015,
8.707004032699986,
3.3053322475999507
],
[
10.114397121599977,
8.728835128500004,
3.3938347909999544
],
[
3.8554309235999944,
2.3334551874000193,
3.39165066330006
],
... | [
true,
true,
true
] | CCo13Cu13Fe14Mo13Ni11O | CCo13Cu13Fe14Mo13Ni11O | A14B13C13D13E11FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.19696969696969696,
0.19696969696969696,
0.21212121212121213,
0.19696969696969696,
0.16666666666666666,
0.015151515151515152
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
27,
27,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_110"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/5200/MD_1106148332405113787365200.json | null | {"energy": -106.79480578611286, "id": "MD_1106148332405113787365200", "hash": "11061483324051137873652002824935052721263317909675753502057800347889123155566193129866137801844063483805031447885525264058181993989594198257239429226740388"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1281304026381018019488010 | 12813040263810180194880106104791682310139372733113121981320849325839452847754307242793347360738634155008389221433778808250607482343855551363434541395698745 | 2025-04-16T15:44:34 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -127.805839 | null | null | null | null | CO_1266829614969563436958856 | 12668296149695634369588560244094064065812584373547946714538625905999587495526051065378032814451150005840841153403475689470823236280946261599979197227753564 | 5931519033581258030052622067506342392321320009069192221881450575079463156842425651679527541519681271824221497937536612159024767323674271976295102248074416 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0400009155
]
] | [
[
0.14874723650002622,
0.11342165099998762,
1.0494340174999621
],
[
2.549101259399995,
0.01261223429998979,
0.9572955999999522
],
[
4.992787868099952,
0.012220961299974912,
0.9184192705000637
],
[
1.3094990436999978,
2.160587595700012,
0.8751452128999602
... | [
true,
true,
true
] | CCo13Cu15Fe10Mo13Ni13O | CCo13Cu15Fe10Mo13Ni13O | A15B13C13D13E10FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.19696969696969696,
0.22727272727272727,
0.15151515151515152,
0.19696969696969696,
0.19696969696969696,
0.015151515151515152
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_193"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/7513/MD_4072210496993729015427513.json | null | {"energy": -106.79480578611286, "id": "MD_4072210496993729015427513", "hash": "4072210496993729015427513460220581406896249234147099803161976469177254604918673893380129223684964270196419423780186825239168999179141100464753400676104162"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_7411314643976267997923498 | 7411314643976267997923498617490918230473856936268613841171836087434974337124624566732758294956675520845287510915241936572945273335955389359105830293602859 | 2025-04-16T16:56:18 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -144.945174 | null | null | null | null | CO_9222001034157834727973464 | 9222001034157834727973464569630996126222916255210529356468406321457667199158173388028732605357476208225040406373385979830951021724398473145327739713428657 | 10908328798006956472898221564161080495408074405089856672968962018829854964526264774672972226676957051177400671249318359464029805469645107959248166248685648 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0354003906
]
] | [
[
0.049810896700015435,
0.008289981100004963,
3.4559747897000417
],
[
7.641048465100017,
8.691888482700008,
3.3185370469000297
],
[
5.052100135099982,
0.02379712770002648,
3.3709739971000015
],
[
3.8153068257000333,
2.344494644099996,
3.365387603800034
]... | [
true,
true,
true
] | CCo17Cu8Fe13Mo16Ni10O | CCo17Cu8Fe13Mo16Ni10O | A17B16C13D10E8FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.25757575757575757,
0.12121212121212122,
0.19696969696969696,
0.24242424242424243,
0.15151515151515152,
0.015151515151515152
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
27,
27,
27,
27,
27,
27,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_142"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/3247/MD_6357851285735635565993247.json | null | {"energy": -106.79480578611286, "id": "MD_6357851285735635565993247", "hash": "6357851285735635565993247957785132596175779173371448810313256749094972953599865964730441933078440569988744707145988798072752605769316007055998583650109017"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1289478305566769665955407 | 12894783055667696659554078818317005923195478577500758520703847227332893614695647924381471017579593443869486576905317327090114496682239421316654125284808069 | 2025-04-16T15:43:39 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -138.2898 | null | null | null | null | CO_7406820282544564166545106 | 740682028254456416654510656834063286586949509159780483087358950098322381526144830541785524241329123393783694784804220022437076545964845103410013152463559 | 9284736600542303160002140408185180703918056869284947681634069729142957382753337962591751086159741989653582019454426847380899731164202368401136091094256173 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
15.086005984361632,
8.692867504958821,
14.018050088749561
],
[
4.996292145248843,
0.07735388720333136,
13.842993922417207
],
[
7.532739201533108,
4.3253189867307285,
14.020787005515869
],
[
10.022875669787831,
4.365661437932201,
13.978316907935913
],
... | [
true,
true,
true
] | CCo7Cu15Fe22Mo5Ni15O | CCo7Cu15Fe22Mo5Ni15O | A22B15C15D7E5FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.10606060606060606,
0.22727272727272727,
0.3333333333333333,
0.07575757575757576,
0.22727272727272727,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_92"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/3038/MD_9503313660914236434083038.json | null | {"energy": -106.79480578611286, "id": "MD_9503313660914236434083038", "hash": "9503313660914236434083038216138174013187017704660963337173043458748635343522908796428637710947216843695262194991223757838836552709151037449575508163714545"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1292465112383072086651123 | 12924651123830720866511239728162746907533933396623959250651538773530131548249312573006426762114764684159227832363619152386769846505584911990411130983081038 | 2025-04-16T20:20:45 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -119.81244 | null | null | null | null | CO_9193074498863566284620825 | 9193074498863566284620825361792023404452789962906959993703332849580277168727226760043262496947293814006639727679297122815465928666173679742454026234974094 | 9306164133958467732454984615487209015344380646168202789776041310108394004305486215537965301399672419277818202106651991556065648211111825864254226889869646 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
10.061139574708955,
0.028502688793916466,
13.950307636906901
],
[
10.062080731198352,
8.710558004451007,
14.013184866459353
],
[
1.2622384469109702,
2.175540192519181,
13.999024108472328
],
[
3.7906399855042863,
2.2042042418971204,
14.004620857114574
]... | [
true,
true,
true
] | CCo7Cu14Fe19Mo8Ni16O | CCo7Cu14Fe19Mo8Ni16O | A19B16C14D8E7FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.10606060606060606,
0.21212121212121213,
0.2878787878787879,
0.12121212121212122,
0.24242424242424243,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_0"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/0192/MD_1777730608087288633780192.json | null | {"energy": -106.79480578611286, "id": "MD_1777730608087288633780192", "hash": "1777730608087288633780192146584504210884053571433571745516540636273074368165532283320006097705700398810549267091774180755605375040146120895489324972702871"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1293686023617747086205691 | 12936860236177470862056911077089141136822666013668128547152934631048169461545604423020218699640714715257231821466653216054821543556582470108120378098602659 | 2025-04-16T15:44:18 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -123.3078 | null | null | null | null | CO_2904669618613363085151655 | 2904669618613363085151655128443622473428207431228284282466578224069872339401347957473014092840821432091907124287096843627957732529058885663280393717610716 | 3863680003365371162684705043726967238852333228408686117535862292154666639972805067066359692375205711500101567170655597151340634020488331994921235586142961 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
10.041502462182693,
0.0034278125695106957,
13.974086790165677
],
[
10.04629494946603,
8.727644655677594,
14.02235177396172
],
[
1.258796458413735,
2.1746223715242703,
13.962821375083626
],
[
3.7766765543683545,
2.174975145336295,
13.989511854562481
],
... | [
true,
true,
true
] | CCo7Cu16Fe17Mo3Ni21O | CCo7Cu16Fe17Mo3Ni21O | A21B17C16D7E3FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.10606060606060606,
0.24242424242424243,
0.25757575757575757,
0.045454545454545456,
0.3181818181818182,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_80"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/8392/MD_1713074951210966120348392.json | null | {"energy": -106.79480578611286, "id": "MD_1713074951210966120348392", "hash": "1713074951210966120348392502466937330978677138553787660267344627548290575364326467387897296345763453849391333312742596256336290132728506602115414118608316"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1293978007601618994912264 | 12939780076016189949122642212150970221996410113756659723513305938881486839207378871517052058160242354091849129609331963124823621227505287448589106434847642 | 2025-04-16T20:24:05 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -54.69816 | null | null | null | null | CO_1062891903368703104913877 | 10628919033687031049138770475825080239745982927258971982893961320904325690681654768315157874264329534165296584762279403754118912910854128657641868432157207 | 9434994719812248144953477891216736572847279490280463040742171308213205627729976122969991214187442527143175284615566006963023519799648972421102180466971435 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
15.069618788400538,
8.661150928967388,
13.997577118164019
],
[
5.026159450569937,
0.016497926946003053,
13.868762121094612
],
[
7.57552666262648,
4.345834840539708,
13.996734612199004
],
[
1.2510993234685273,
0.7116566415155888,
15.952407823462373
],
... | [
true,
true,
true
] | CCo7Cu18Fe22Mo5Ni12O | CCo7Cu18Fe22Mo5Ni12O | A22B18C12D7E5FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.10606060606060606,
0.2727272727272727,
0.3333333333333333,
0.07575757575757576,
0.18181818181818182,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_33"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/2592/MD_8833501098941610221382592.json | null | {"energy": -106.79480578611286, "id": "MD_8833501098941610221382592", "hash": "8833501098941610221382592823109047739601619954960460901896825618902932124001020442713032765678278579033067974850734981794585956014957082592035418807630492"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_7476186293924914938362021 | 7476186293924914938362021503761145650555564350580642349882751229202861508425179910637310381596649316398078460938301459584675588802419888601729425883687343 | 2025-04-16T16:56:16 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -127.251557 | null | null | null | null | CO_8038443552541969959657984 | 8038443552541969959657984787653524852581264542256754895127900139177367460501367228091760469731033414918708104911988633633068323828902994461054229931291540 | 6846696794794850231585670265404106798425166401136456932009693417553704045371179194560458102814755615609002419685591355957743503022354695157590901336049670 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0400009155
]
] | [
[
10.066023620000015,
0.06633277569997492,
0.8923198123999306
],
[
5.042896217399984,
0.005205935400023372,
0.7684493677999551
],
[
1.2374069876999865,
2.137000282200031,
0.8824825341000314
],
[
4.989557159599978,
4.495496756200005,
0.7915663058999648
],... | [
true,
true,
true
] | CCo14Cu16Fe9Mo17Ni8O | CCo14Cu16Fe9Mo17Ni8O | A17B16C14D9E8FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.21212121212121213,
0.24242424242424243,
0.13636363636363635,
0.25757575757575757,
0.12121212121212122,
0.015151515151515152
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
26,
26,
26,
26,
26,
26,
26,
26,
26,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_181"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/8643/MD_1202606728784476412478643.json | null | {"energy": -106.79480578611286, "id": "MD_1202606728784476412478643", "hash": "12026067287844764124786433256127401494511508660253647008227528259320435003320265142034037571349863507087130455235286419863591342313576726332523027769725293"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_1298594230025983174940994 | 12985942300259831749409946188454384414383529178310498388075466220148510330706498940034733344323272668481598374293878618125617571628854538655609761120257942 | 2025-04-16T21:29:37 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -142.083551 | null | null | null | null | CO_5199569716382366594829711 | 5199569716382366594829711698308870761434090698512842614880399193396414968970729155115550270379615535121099295367137985304109007523474205982289319736133591 | 11483774718989058429335612530911173383643118846949045910930905289507551903356531476904311326992516709714806321385653449810227055761272074913249439091745168 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0400009155
]
] | [
[
15.104706592099987,
8.699766707600007,
1.5505858745999892
],
[
7.557799177900002,
8.692113703299988,
1.5861035407000141
],
[
5.051763506400028,
4.328897718500002,
1.8558265584000004
],
[
2.505379866099986,
3.001723139499974,
3.9984499117000674
],
[
... | [
true,
true,
true
] | CCo13Cu13Fe12Mo13Ni13O | CCo13Cu13Fe12Mo13Ni13O | A13B13C13D13E12FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.19696969696969696,
0.19696969696969696,
0.18181818181818182,
0.19696969696969696,
0.19696969696969696,
0.015151515151515152
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_167"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/6341/MD_1841424509780813232996341.json | null | {"energy": -106.79480578611286, "id": "MD_1841424509780813232996341", "hash": "1841424509780813232996341905102232315265561924631387344793771641606168938461660065350982672876615832559601248844906506182158886461099539010000858454449804"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_7497379275461004530171578 | 7497379275461004530171578266297687334979419886994990019193325318219851059378465544442141195567418491057981112427746852448647514924115184296033156389526646 | 2025-04-16T20:46:51 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -142.23264 | null | null | null | null | CO_6898746674694867914284453 | 6898746674694867914284453211941843421350635954039597879033019029974186340702646618299990926588036932955062249473133750154657319100041811152177406453559494 | 3816699629122472196846684149457235915867983908323950672399512775438083722484326316984491468857736642303406149433364827716003463336166399583041253403316236 | [
[
10.0819997787,
0,
0
],
[
5.0409998894,
8.7312679293,
0
],
[
0,
0,
34.0621795654
]
] | [
[
10.061139574708955,
0.028502688793916466,
13.950307636906901
],
[
10.062080731198352,
8.710558004451007,
14.013184866459353
],
[
1.2622384469109702,
2.175540192519181,
13.999024108472328
],
[
3.7906399855042863,
2.2042042418971204,
14.004620857114574
]... | [
true,
true,
true
] | CCo7Cu14Fe19Mo8Ni16O | CCo7Cu14Fe19Mo8Ni16O | A19B16C14D8E7FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.10606060606060606,
0.21212121212121213,
0.2878787878787879,
0.12121212121212122,
0.24242424242424243,
0.015151515151515152
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
42,
42,
42,
42,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_10"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/1166/MD_1361881384158790105581166.json | null | {"energy": -106.79480578611286, "id": "MD_1361881384158790105581166", "hash": "1361881384158790105581166210285133658726994714779351062795015898218939246818403989123358815629470458746892815723496779347361941186526115778825288185072834"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
PO_7571930905791801522738376 | 7571930905791801522738376388495518933396510913021276262544803302104747113635536186318591697436772943446129828424236605014956758177812321364916522616681248 | 2025-04-16T18:35:01 | DS_1ynp8v7d3er5_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | -133.693648 | null | null | null | null | CO_1242872410135839056555740 | 12428724101358390565557403388271780811299700958913784522324518112804729198674326844621429332923967597118978789792565561262685171745168534612455454852995098 | 3730363637471476473418871733692013802182956370394107386084824774421225105219761832194361266542711782064332488610757178758678499791391070916712589316771223 | [
[
10.0823001862,
0,
0
],
[
5.0411500931,
8.7315280898,
0
],
[
0,
0,
20.0400009155
]
] | [
[
15.104706592099987,
8.699766707600007,
1.5505858745999892
],
[
7.557799177900002,
8.692113703299988,
1.5861035407000141
],
[
5.051763506400028,
4.328897718500002,
1.8558265584000004
],
[
2.505379866099986,
3.001723139499974,
3.9984499117000674
],
[
... | [
true,
true,
true
] | CCo13Cu13Fe12Mo13Ni13O | CCo13Cu13Fe12Mo13Ni13O | A13B13C13D13E12FG | [
"C",
"Co",
"Cu",
"Fe",
"Mo",
"Ni",
"O"
] | [
0.015151515151515152,
0.19696969696969696,
0.19696969696969696,
0.18181818181818182,
0.19696969696969696,
0.19696969696969696,
0.015151515151515152
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
... | 66 | 7 | 0 | [
0,
0,
0
] | [
"AGRA_CO_166"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/8933/MD_1083654742840816771738933.json | null | {"energy": -106.79480578611286, "id": "MD_1083654742840816771738933", "hash": "10836547428408167717389332243529058410502717581276632944427348508181823086121925992892161143132206290977695964647350391143105936894654411253508832109476309"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.