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_7174727249159967551685329 | 7174727249159967551685329326083600746884797009015705787676297232793700248032727110630115238223368348924772029210474908530223033679465940754857545767768227 | 2025-04-16T16:32:50 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -84.217408 | null | null | null | null | CO_3582506300504078487138151 | 3582506300504078487138151738787376495644218364208387830863864780009805302099317232824575371825506106939121697265348017893365360279526533863151799557288952 | 1369157692604626937025680835384338844711867342551875585983928429817716924571612486017879095741511050377664881697963890238026403859591448774670163080240277 | [
[
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
] | CHCo15Cu12Fe13Mo12Ni12O | CCo15Cu12Fe13HMo12Ni12O | A15B13C12D12E12FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.22388059701492538,
0.1791044776119403,
0.19402985074626866,
0.014925373134328358,
0.1791044776119403,
0.1791044776119403,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_28"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/6774/MD_5878104549660171930066774.json | null | {"energy": -106.79480578611286, "id": "MD_5878104549660171930066774", "hash": "587810454966017193006677430449004880688378275345451338486849539005233921585115998176163655567574742735095622924259891978031939446269454037029332678207609"} | {"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_1269895872001107649157732 | 12698958720011076491577325461782378413398034722517454334054630544762002669811807955943594515974678012532996728251815931124980612109633192733071557443369389 | 2025-04-16T15:14:06 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -129.986485 | null | null | null | null | CO_5431519643596967213565132 | 5431519643596967213565132695846978871772188311888752884919379513383101227090237029644955115177007737183097618651363818317248436534577907418811021670408160 | 4136813901545063487385092626162347066283777368748954683687347485940848399565765643841549446022529187040057250532518321105763875561672807890100019864785503 | [
[
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
] | CHCo11Cu8Fe17Mo13Ni15O | CCo11Cu8Fe17HMo13Ni15O | A17B15C13D11E8FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.16417910447761194,
0.11940298507462686,
0.2537313432835821,
0.014925373134328358,
0.19402985074626866,
0.22388059701492538,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_135"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/8953/MD_8527025539190331892988953.json | null | {"energy": -106.79480578611286, "id": "MD_8527025539190331892988953", "hash": "8527025539190331892988953063902124484316925915352454995737087556672681413473541745845545808373875503045637448848791378600605946124937909548351889686821520"} | {"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_1269911886690559362518505 | 12699118866905593625185058581155976441474426408701626276345828370443791807429719003710165283613802545292608622134142513562226682803844678819146746776703805 | 2025-04-16T18:40:35 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -101.689745 | null | null | null | null | CO_1306111698812261692649631 | 13061116988122616926496314286220943204120602014874219198230804198645985329839164864069874946415621485514728543736882400279356223518780763691192962687688842 | 852652774261347275341314520651921398746138329236812237567251385091274725385513188055497123736322224322838809933903718795723489711577345950920199799801042 | [
[
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
] | CHCo15Cu12Fe13Mo12Ni12O | CCo15Cu12Fe13HMo12Ni12O | A15B13C12D12E12FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.22388059701492538,
0.1791044776119403,
0.19402985074626866,
0.014925373134328358,
0.1791044776119403,
0.1791044776119403,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_4"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/0942/MD_9154547623217984186250942.json | null | {"energy": -106.79480578611286, "id": "MD_9154547623217984186250942", "hash": "9154547623217984186250942241602327277742217748846695198187642997660922166905476323634782874087280005837892386812532244677036536333875922334027123904177845"} | {"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_1273212951566931307720956 | 12732129515669313077209561437528598016110521017826188230503996209013216587507132758285559020690302524593754374013498940055373541865780844330345200766356408 | 2025-04-16T16:46:28 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -102.74848 | null | null | null | null | CO_6215064280822551477873159 | 6215064280822551477873159883148574429359776522427334600809521201047954467048997724201045548126436445893747649903102673323565737248021262203229383586821512 | 2070851722624445356944942159613555687835538542912796117140308494963484834949610913700707712873635251547361678565787904741766422956783146972082638656141992 | [
[
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
] | CHCo11Cu8Fe17Mo13Ni15O | CCo11Cu8Fe17HMo13Ni15O | A17B15C13D11E8FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.16417910447761194,
0.11940298507462686,
0.2537313432835821,
0.014925373134328358,
0.19402985074626866,
0.22388059701492538,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_143"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/4014/MD_1291661354050892849894014.json | null | {"energy": -106.79480578611286, "id": "MD_1291661354050892849894014", "hash": "12916613540508928498940144570974589637314622498126816227389058022874647649653648541149137852531683922758356310314545463226421462827008825680403667501871718"} | {"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_7313743064949330173255345 | 7313743064949330173255345429728870323817234060030876933779219783223667195553805639005078774261378902273950855212203711546290102327530352978292638854714862 | 2025-04-16T18:11:35 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -94.32571 | null | null | null | null | CO_6896575673028786030864991 | 6896575673028786030864991792231467581126737619739762150264643557507263802279825122905925869775274579665731331750929384985559727193936208673437628816519950 | 2562744706489667825874704523745003125447054185913379320031854167735891722008295276480364447070096073393701824620180413543835286997882614539056234308818099 | [
[
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
] | CHCo13Cu13Fe14Mo13Ni11O | CCo13Cu13Fe14HMo13Ni11O | A14B13C13D13E11FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.19402985074626866,
0.19402985074626866,
0.208955223880597,
0.014925373134328358,
0.19402985074626866,
0.16417910447761194,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_174"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/4180/MD_7072136498794930666904180.json | null | {"energy": -106.79480578611286, "id": "MD_7072136498794930666904180", "hash": "7072136498794930666904180858489462406215244061148122964845519534213715467625640153885927377195962306454603358776967020817059662671916325998575723735904178"} | {"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_1281798811868370712195237 | 12817988118683707121952375398282495496305888440397099460472565029993432940180709897146313209084651752870397560240115071374781217579457776832455767426284670 | 2025-04-16T20:52:54 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -113.149925 | null | null | null | null | CO_1121967324842492972780120 | 11219673248424929727801201007340839565329115615409478570978945951378526196744247396706060573095686043115215081586977989198852253140618992197995807350215507 | 2482357724167342254383076759296128061374516916155204125794722632586607154191506428752358162058740745210510252052183842427897931220875699886455325199257106 | [
[
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
] | CHCo13Cu13Fe14Mo13Ni11O | CCo13Cu13Fe14HMo13Ni11O | A14B13C13D13E11FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.19402985074626866,
0.19402985074626866,
0.208955223880597,
0.014925373134328358,
0.19402985074626866,
0.16417910447761194,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_171"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/7261/MD_7669005044019731099927261.json | null | {"energy": -106.79480578611286, "id": "MD_7669005044019731099927261", "hash": "7669005044019731099927261594252211794986998333508522008891085617192483067710121122910567810314447353446521053980446850642466512684343813437961401224542565"} | {"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_1280357848861361783944538 | 12803578488613617839445388212095276037736164266932736580876459128101505996669965904840293490618931582228916208368670345717681215590813229569612801666199872 | 2025-04-16T20:21:52 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -107.335746 | null | null | null | null | CO_1242432293387323393781304 | 12424322933873233937813049463930429240401903712374047065567509854159061753632267007944126904388437405460070278000502196883760976126053708452013820061291039 | 7788985433772276643341384359143310340407251156676762088103639762837751463779116392447353450490947601547343789760494418227264610266348226544651070743021681 | [
[
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
] | CHCo14Cu14Fe16Mo14Ni6O | CCo14Cu14Fe16HMo14Ni6O | A16B14C14D14E6FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.208955223880597,
0.208955223880597,
0.23880597014925373,
0.014925373134328358,
0.208955223880597,
0.08955223880597014,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_73"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/7929/MD_1303880205122204082507929.json | null | {"energy": -106.79480578611286, "id": "MD_1303880205122204082507929", "hash": "13038802051222040825079295365740116988914615466774782812574811951377507206125542637050913701433749764851775712163880796558493015965783890649165303725504607"} | {"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_7349383752411843559984609 | 7349383752411843559984609194293534419692976454729254739183636144670044490069335946201207111029618726256164262634893935421130508115642452993786143809318251 | 2025-04-16T17:05:19 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -88.922283 | null | null | null | null | CO_8939558910795523643689867 | 8939558910795523643689867946059110439281156690160116727400451045395008718937422884705585326268489138998589454823384678329976178702631511910172276086823765 | 10148343819314289686129926407003670054646220029881774099422759314435453099455220080496456227524412717245662364646367752779267651132951818999051446140928540 | [
[
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
] | CHCo15Cu12Fe13Mo12Ni12O | CCo15Cu12Fe13HMo12Ni12O | A15B13C12D12E12FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.22388059701492538,
0.1791044776119403,
0.19402985074626866,
0.014925373134328358,
0.1791044776119403,
0.1791044776119403,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_45"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/3777/MD_5117823189517450828313777.json | null | {"energy": -106.79480578611286, "id": "MD_5117823189517450828313777", "hash": "5117823189517450828313777112448385088332337299719136417474520705286200653992690121315496328896955383387855702708917983549753760749389846636414401701878202"} | {"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_7441119338855973342472200 | 74411193388559733424722001553359181675736137547319113678490392875731524558494851580527850627245901215991582320280437281379430854613247740456010472238040 | 2025-04-16T21:14:40 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -134.877891 | null | null | null | null | CO_3959179762248057084161429 | 3959179762248057084161429042660746044561047474970808469924272287112995348977601757236228731806370703902560154426050477201117059450529824563620773118458599 | 6815310093533094407557745059347843327000576584355430150306355960985925906412257027804864017833861832728130270262845885930404702609937429304161147610823203 | [
[
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
] | CHCo17Cu8Fe13Mo16Ni10O | CCo17Cu8Fe13HMo16Ni10O | A17B16C13D10E8FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.2537313432835821,
0.11940298507462686,
0.19402985074626866,
0.014925373134328358,
0.23880597014925373,
0.14925373134328357,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_100"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/3612/MD_3549469293895344878203612.json | null | {"energy": -106.79480578611286, "id": "MD_3549469293895344878203612", "hash": "3549469293895344878203612539140590595494943357252578137841878932200586907002192424531265932740500169113288433845766237961310037052464685118847131969906676"} | {"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_1294060554903480831475006 | 12940605549034808314750068828775917756324437216061548096663753999985791400894432749076113472313056566627204885741873240676641639608601449938374162581336693 | 2025-04-16T16:28:13 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -136.313766 | null | null | null | null | CO_1053276070141077420503288 | 10532760701410774205032880951580835067955514618144685494111674211166126446153805257795322630883548065137997786286756766102516554337554900276675756036775582 | 3217443762589691398743195985366290670541850840847060479695246962091850620752342289866767267409811594642043250740989314567827905660704120361159906705283153 | [
[
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
] | CHCo17Cu8Fe13Mo16Ni10O | CCo17Cu8Fe13HMo16Ni10O | A17B16C13D10E8FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.2537313432835821,
0.11940298507462686,
0.19402985074626866,
0.014925373134328358,
0.23880597014925373,
0.14925373134328357,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_101"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/4580/MD_1243169745106948022864580.json | null | {"energy": -106.79480578611286, "id": "MD_1243169745106948022864580", "hash": "12431697451069480228645806674586290089617936234271281003107610849876590018175655657984091396075337667432126988448373434328342293057594220734076862572978892"} | {"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_1293988125867422403194268 | 1293988125867422403194268491206994102938869994834888336639690248071207728691196811850810173379925011597603173104114897918967045634729223478164709312423357 | 2025-04-16T15:45:01 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -136.029184 | null | null | null | null | CO_1047153341880136418584895 | 10471533418801364185848958681020705254244334758234374178147034420611157979412749521841848518004326309568998585201327460038362887918250491374772316773738434 | 5658052765856119837007961927580126683429108992190362006175248248685207064704358572973818986286457958544587587464233915621406020334101220740331030481390424 | [
[
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
] | CHCo14Cu14Fe16Mo14Ni6O | CCo14Cu14Fe16HMo14Ni6O | A16B14C14D14E6FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.208955223880597,
0.208955223880597,
0.23880597014925373,
0.014925373134328358,
0.208955223880597,
0.08955223880597014,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_72"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/9527/MD_1262994863468333624789527.json | null | {"energy": -106.79480578611286, "id": "MD_1262994863468333624789527", "hash": "12629948634683336247895274359047818588456269286239997025193960799723557460909534102113902728796056576621552917964392327244227723404068781776305930779433037"} | {"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_1295285229049850635541110 | 12952852290498506355411108806638251193334458385267242110046767127825124655444682862929833337396838407470452720092112535545749513676323510829022208253987702 | 2025-04-16T21:22:14 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -100.753446 | null | null | null | null | CO_2865550723768563576102491 | 2865550723768563576102491725502503841722246141228692319674293160885970252262349639019120475363583635524123328923718370801807270794573774370585668816078288 | 394276765419947032892758638454112557333277601943780233057427309777495322194698635977263319071026744461921276639478372799005825411435492573991746681935344 | [
[
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
] | CHCo15Cu12Fe13Mo12Ni12O | CCo15Cu12Fe13HMo12Ni12O | A15B13C12D12E12FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.22388059701492538,
0.1791044776119403,
0.19402985074626866,
0.014925373134328358,
0.1791044776119403,
0.1791044776119403,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_40"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/6954/MD_9851430857705879003906954.json | null | {"energy": -106.79480578611286, "id": "MD_9851430857705879003906954", "hash": "9851430857705879003906954831287922187498425065378036507946634968996377199437467620532587847318843646217749587575541918677824019777987651198495907071533789"} | {"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_1298386843491748040495715 | 12983868434917480404957157208266591402534578021650426598597487120060606810964712769978524619373787537154152877098858789665690574987196878711850584782558243 | 2025-04-16T21:14:40 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -148.352218 | null | null | null | null | CO_1088816994855224965455354 | 10888169948552249654553543686112154689902379172120406825146997405612945949480489834176706889265871265701571210643943628532956701208709576381809485005457388 | 2855394422235324740258993836675013472014442903901311702732714407305540735364661394549148136930486127582271767828934945208182608426638431780745594062570553 | [
[
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
] | CHCo17Cu8Fe13Mo16Ni10O | CCo17Cu8Fe13HMo16Ni10O | A17B16C13D10E8FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.2537313432835821,
0.11940298507462686,
0.19402985074626866,
0.014925373134328358,
0.23880597014925373,
0.14925373134328357,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_90"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/3824/MD_1340691939025328876033824.json | null | {"energy": -106.79480578611286, "id": "MD_1340691939025328876033824", "hash": "13406919390253288760338244685811316773740315411609760147241483766792279571394620848469893453073951700164980496018758383351426562805348659502655196898154956"} | {"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_1296851343917968843692836 | 12968513439179688436928363159672599256742363559075911892997144003675080762734649249360565412159547529909173002778981100942576547125594702898326174809033234 | 2025-04-16T21:12:41 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -106.824129 | null | null | null | null | CO_2876571002439979020754518 | 2876571002439979020754518866877506532853151586065746558241133167690384798906364336667763908245774491022140451313460720303419478628772074681867123860786406 | 6725815811340799165849842015064730770627939259956890475830765838993560136275254152631848631741852458907544789060752643210415194566833199754057541347667152 | [
[
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
] | CHCo17Cu8Fe13Mo16Ni10O | CCo17Cu8Fe13HMo16Ni10O | A17B16C13D10E8FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.2537313432835821,
0.11940298507462686,
0.19402985074626866,
0.014925373134328358,
0.23880597014925373,
0.14925373134328357,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_94"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/9456/MD_4551405876208193451089456.json | null | {"energy": -106.79480578611286, "id": "MD_4551405876208193451089456", "hash": "4551405876208193451089456500915313575236541276937537297929779006829598562214646693221977831826533682271963493002502176887538664217143513330447519486783687"} | {"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_7497326904484679606154519 | 7497326904484679606154519033284495795521621293961780289377732817903563492353148389197713135989511094846255159823105547277247376753073105534467169572480316 | 2025-04-16T16:07:22 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -148.584359 | null | null | null | null | CO_8941726628938339026124150 | 8941726628938339026124150541588476318742335624345568490434136795349129895181050157931869887317465370701091160808112829207019545214382048092318181201703576 | 4248584742090946039925870922602947543222976043264244126558650353080609392019089269448023513170639947772015666270051915578578019345965013309582991766834494 | [
[
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
] | CHCo17Cu8Fe13Mo16Ni10O | CCo17Cu8Fe13HMo16Ni10O | A17B16C13D10E8FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.2537313432835821,
0.11940298507462686,
0.19402985074626866,
0.014925373134328358,
0.23880597014925373,
0.14925373134328357,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_96"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/9862/MD_2099829627533635319329862.json | null | {"energy": -106.79480578611286, "id": "MD_2099829627533635319329862", "hash": "2099829627533635319329862156616807689351083773307059108267851609943840759472956577550745063096534517733243895121694057465517190690996349672866740572570826"} | {"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_7538199577793202531854238 | 7538199577793202531854238054726159726412873045119207229892058152907550529142261346919150691501746315751650187392289112912466503242418190830580462399505851 | 2025-04-16T21:14:40 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -49.182668 | null | null | null | null | CO_8230700075888301261397045 | 8230700075888301261397045017702242632059767086529758960535181939231407752369883917789696887158809258598858642961402203529992498855724620123791846112883852 | 11011763479389856437521564999536580422227541022165798155874598167862987206806104461176542771334653618540078709848961830519237473253625277515605776888797080 | [
[
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
] | CHCo13Cu13Fe14Mo13Ni11O | CCo13Cu13Fe14HMo13Ni11O | A14B13C13D13E11FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.19402985074626866,
0.19402985074626866,
0.208955223880597,
0.014925373134328358,
0.19402985074626866,
0.16417910447761194,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_203"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/4443/MD_6817302641922147317954443.json | null | {"energy": -106.79480578611286, "id": "MD_6817302641922147317954443", "hash": "6817302641922147317954443791659268604202268958541271052379132488702078748921314081387376897140879348626878823845028816647688093185463609759810921035623061"} | {"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_1300825447796465636595500 | 13008254477964656365955000845458865351006854650507883169206998286805325432305967124921641350966412063319559242908721244085259253584123035867177265793060902 | 2025-04-16T22:03:29 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -94.424182 | null | null | null | null | CO_3953462421102392801689479 | 3953462421102392801689479541245681903075704243945775029812558972627092189043348936218562616277389040807457484850321909614515934377438385534159302703038022 | 12694445708299387456181137442800983185228723842283817464792962959910207799128068816824461958495954134186003383936674066856830202052296803815627633942844340 | [
[
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
] | CHCo15Cu12Fe13Mo12Ni12O | CCo15Cu12Fe13HMo12Ni12O | A15B13C12D12E12FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.22388059701492538,
0.1791044776119403,
0.19402985074626866,
0.014925373134328358,
0.1791044776119403,
0.1791044776119403,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_37"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/8548/MD_9411376099613259840178548.json | null | {"energy": -106.79480578611286, "id": "MD_9411376099613259840178548", "hash": "9411376099613259840178548973807511104047051501288697445063389341659225642487555906005341071045967403191146857748615075708164544572229306128006758664298306"} | {"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_7566712562924050692134304 | 7566712562924050692134304842976333067114274546129258085183720360389766027445728000221173654954410576480473578366341668202831396031219903365756752769756394 | 2025-04-16T20:58:52 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -65.369691 | null | null | null | null | CO_4703293164031940699219686 | 4703293164031940699219686068925026690770147793445107101781008303030071329307517752118839477206787042803024635732860050292332910521959907837226294023451772 | 3625621037156591598735274305414524419009659673842640767783045485424720319958464963644553396128468157785338342742735494737652779668469130499443008471398876 | [
[
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
] | CHCo17Cu8Fe13Mo16Ni10O | CCo17Cu8Fe13HMo16Ni10O | A17B16C13D10E8FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.2537313432835821,
0.11940298507462686,
0.19402985074626866,
0.014925373134328358,
0.23880597014925373,
0.14925373134328357,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_117"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/6250/MD_7728777595055534085246250.json | null | {"energy": -106.79480578611286, "id": "MD_7728777595055534085246250", "hash": "7728777595055534085246250093389026061511448710759607768629228476300064172943231522064821695737503241361285194308660843125055370218670664451495650979616495"} | {"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_7567947101379922949498007 | 7567947101379922949498007878990189430353704471617668303865627950995671899372518335896939010027991031904047436245493682432217145252477636435259098930246832 | 2025-04-16T15:42:59 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -91.670363 | null | null | null | null | CO_8305200858245108244920755 | 8305200858245108244920755768833857516240647237662627901124278124479075548670796941587820530281784519727431220369501643337999733940102811764132787408550664 | 3818601469609733745519676958775361434189931768053274515531206802834066300279458726904351717234511328479920703296226420409578306700787683489173567582099608 | [
[
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
] | CHCo15Cu12Fe13Mo12Ni12O | CCo15Cu12Fe13HMo12Ni12O | A15B13C12D12E12FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.22388059701492538,
0.1791044776119403,
0.19402985074626866,
0.014925373134328358,
0.1791044776119403,
0.1791044776119403,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_42"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/1734/MD_5698040377868811364631734.json | null | {"energy": -106.79480578611286, "id": "MD_5698040377868811364631734", "hash": "5698040377868811364631734585185351579601711079365174851870599068335470647253355118196585416951752156716497361629732712575344759018448362017897019732460236"} | {"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_7626320864907528625037851 | 7626320864907528625037851271095904741032196347600165835524997248364003382540276774776094632708208468585686047002883902562207363951756796786670063826281810 | 2025-04-16T20:51:24 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -107.938042 | null | null | null | null | CO_1256819839264184922229142 | 12568198392641849222291429362493044833339000000204128959922196018887460315129058561870558073126586988427581331922251693961576622247946749652108934058282629 | 5831316610377116888438671232657794592510124960055121099401133078836239026929333613453029275370555881096478517654709859354655875293785446192092751239751526 | [
[
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
] | CHCo17Cu8Fe13Mo16Ni10O | CCo17Cu8Fe13HMo16Ni10O | A17B16C13D10E8FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.2537313432835821,
0.11940298507462686,
0.19402985074626866,
0.014925373134328358,
0.23880597014925373,
0.14925373134328357,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_85"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/5079/MD_3853757230542767308085079.json | null | {"energy": -106.79480578611286, "id": "MD_3853757230542767308085079", "hash": "3853757230542767308085079299383053706099200568866681445050130345249120280296515411214904505649164102893944400222573793947928895190234624667995608966321202"} | {"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_1315316626852085571566184 | 13153166268520855715661848596834893253862225673863165070870061198862850978104820370317418389662140127916618822168635945504704930544825330486030349294871715 | 2025-04-16T15:45:48 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -101.895854 | null | null | null | null | CO_5208375650301853875868747 | 5208375650301853875868747285521925203136123893787149862490502906428816106177858090819430136799890711799439328851597365076027852485005800153757311546584537 | 9377561851945272494966729299138837218094067907790349126484116236418387993320424719938051075493399674133184469571411943863164470952121211646532972970541489 | [
[
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
] | CHCo11Cu8Fe17Mo13Ni15O | CCo11Cu8Fe17HMo13Ni15O | A17B15C13D11E8FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.16417910447761194,
0.11940298507462686,
0.2537313432835821,
0.014925373134328358,
0.19402985074626866,
0.22388059701492538,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_155"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/0296/MD_5537381815163836685940296.json | null | {"energy": -106.79480578611286, "id": "MD_5537381815163836685940296", "hash": "5537381815163836685940296127747033798630979757676488703724923183892550229272941208070519569291798490590065435487180216951034369441979755219395459902415984"} | {"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_1316352854928873864054129 | 13163528549288738640541295282432980123363280364543891594299177269180863603448107228957461625130562287162941997937713397808318772140896870140059283328232364 | 2025-04-16T21:12:08 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -90.725407 | null | null | null | null | CO_4607988666433299938420735 | 4607988666433299938420735766013718795814869092736664201045501266720090899228325998471027205886675509799673050808232640061986175115002677858458242787731331 | 7207184898334706534155900564313085726550514325135822913958949446380249497133337542881819276127023274501400838528201857959059934643341677632392131060253042 | [
[
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
] | CHCo15Cu12Fe13Mo12Ni12O | CCo15Cu12Fe13HMo12Ni12O | A15B13C12D12E12FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.22388059701492538,
0.1791044776119403,
0.19402985074626866,
0.014925373134328358,
0.1791044776119403,
0.1791044776119403,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_27"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/1458/MD_6499405297925189094061458.json | null | {"energy": -106.79480578611286, "id": "MD_6499405297925189094061458", "hash": "6499405297925189094061458876357721761968650363429548951816176872279788728709360527159953181639700966214841421211908456269632843439708129196959968315156767"} | {"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_1322377494281971823303883 | 13223774942819718233038832016379099967643300542720249718750597256809844170082718562479356309943625539372037907700267550976819967354889420251736069684692609 | 2025-04-16T15:42:27 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -104.469135 | null | null | null | null | CO_5592748322757550439642174 | 5592748322757550439642174660079085586024117160077976855607742183523278757978866407874889600497424045271090331712126150453868824881817299323688432061483671 | 9285299441838375354439772580712582110149980995625758703893720902587487927581035365510127186415517741194804213355295001113322747913586124069311201768331116 | [
[
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
] | CHCo11Cu8Fe17Mo13Ni15O | CCo11Cu8Fe17HMo13Ni15O | A17B15C13D11E8FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.16417910447761194,
0.11940298507462686,
0.2537313432835821,
0.014925373134328358,
0.19402985074626866,
0.22388059701492538,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_153"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/3419/MD_1017590087620616975043419.json | null | {"energy": -106.79480578611286, "id": "MD_1017590087620616975043419", "hash": "1017590087620616975043419551630765640863745915879175672140313756384527969163351623222863158183314312366111631521338012627075529706626989386417167740766399"} | {"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_7816879680831522987322010 | 7816879680831522987322010424038999581517166836057530039621337388896785970524838009712955800060142672077032371092202546725813042135862881354102391298342027 | 2025-04-16T15:18:37 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -76.309723 | null | null | null | null | CO_2398158289893075725820696 | 239815828989307572582069693498059469777669860953804559063331032296801345052184232271604768077719791287866521316375619075768097893910924468078926176100827 | 2479669236256751291009271030367656382764255696522631333424469710098444638470109799717556105587173101901054850551603677780199214931447605077597985837502325 | [
[
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
] | CHCo15Cu12Fe13Mo12Ni12O | CCo15Cu12Fe13HMo12Ni12O | A15B13C12D12E12FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.22388059701492538,
0.1791044776119403,
0.19402985074626866,
0.014925373134328358,
0.1791044776119403,
0.1791044776119403,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_44"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/6383/MD_6087751762381962982756383.json | null | {"energy": -106.79480578611286, "id": "MD_6087751762381962982756383", "hash": "6087751762381962982756383669760206569454560144657172508242860550761865498359265443158145692406668986027119274762057113835652367467181943969577027107284580"} | {"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_1390615931958230823778077 | 1390615931958230823778077830917740727509690575694680623566533747587800150376459439511264777183532803551211415191615241343067543214443819322265069505524213 | 2025-04-16T17:33:31 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -110.119302 | null | null | null | null | CO_1050308133040325231381333 | 10503081330403252313813336128730513246453909274818528735421964660541637420430484893738143369308289586364600106831073560690526467641035435204341752146254345 | 6955115951673908737962705083086264838663487551163442585008843778215985231870409162426601325751974561878704372919935194731793695782927235894509576405331890 | [
[
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
] | CHCo15Cu12Fe13Mo12Ni12O | CCo15Cu12Fe13HMo12Ni12O | A15B13C12D12E12FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.22388059701492538,
0.1791044776119403,
0.19402985074626866,
0.014925373134328358,
0.1791044776119403,
0.1791044776119403,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_16"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/8158/MD_5220049173531530383508158.json | null | {"energy": -106.79480578611286, "id": "MD_5220049173531530383508158", "hash": "5220049173531530383508158836999675834538398921291433902947380026734945856750813333677764943017452957260025451336955464240491218877676887681818344658056684"} | {"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_7996499048557923431047571 | 7996499048557923431047571190480717097740425935933040155707202591768142633443052239404880289790934938712993454875186397729114672506267351241579877536157411 | 2025-04-16T21:13:40 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -82.646078 | null | null | null | null | CO_1209849675825118596906359 | 1209849675825118596906359846149638213107878570315445582998162316185222284824517195829261972883465067288525107663335368610663738115113017074984500967715523 | 11958477634110589777353103931585883142001956309661944109862168172020605843081191793194944959965983489076628603698478944758990602426375661351604797774169335 | [
[
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
] | CHCo14Cu14Fe16Mo14Ni6O | CCo14Cu14Fe16HMo14Ni6O | A16B14C14D14E6FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.208955223880597,
0.208955223880597,
0.23880597014925373,
0.014925373134328358,
0.208955223880597,
0.08955223880597014,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_61"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/2653/MD_4010482499616992813902653.json | null | {"energy": -106.79480578611286, "id": "MD_4010482499616992813902653", "hash": "4010482499616992813902653333127395294154082870051355797680282855897351667748564587768270771824260109108328809175068035602944547080146815598666334337501922"} | {"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_1443125270405580249106259 | 1443125270405580249106259401741529257085719955339539787415220308453021353553589914353915707628846514835914704474757419511069339807743696978483226364606325 | 2025-04-16T18:03:13 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -86.973433 | null | null | null | null | CO_1081405508923727484213030 | 10814055089237274842130301033339664231978573425520299412414281410223557845474824987802471119290864021390937383446303790122866230522107770426161157182078169 | 4005425834220750260843052965231970801302008364145400187196823929194924545897476704388209980278914784065834557534713234740725019544807476772163281512869064 | [
[
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
] | CHCo14Cu14Fe16Mo14Ni6O | CCo14Cu14Fe16HMo14Ni6O | A16B14C14D14E6FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.208955223880597,
0.208955223880597,
0.23880597014925373,
0.014925373134328358,
0.208955223880597,
0.08955223880597014,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_78"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/1930/MD_6202656436553654599721930.json | null | {"energy": -106.79480578611286, "id": "MD_6202656436553654599721930", "hash": "620265643655365459972193078452749697368164905702516295153602294563507392946263259163595532361485332353523988090228992586871457947463328382279763872408410"} | {"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_1508423163007954425048288 | 1508423163007954425048288738688016765463230878717043033083809607998853713147456126377852151234217802711404845426540268399269723208948987302408186265371519 | 2025-04-16T17:32:02 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -165.652162 | null | null | null | null | CO_1308906637695961186317662 | 13089066376959611863176629572363970238365051121577761177868071700312061749925843865358863156664890253682473130924388065842004781421175291015271165097321971 | 746072440971430812328913239660397763832518973238917084966136023311428021141802981837288382952161325725667998057350926219512551940199602607491299768750287 | [
[
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
] | CHCo17Cu8Fe13Mo16Ni10O | CCo17Cu8Fe13HMo16Ni10O | A17B16C13D10E8FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.2537313432835821,
0.11940298507462686,
0.19402985074626866,
0.014925373134328358,
0.23880597014925373,
0.14925373134328357,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_111"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/0167/MD_7691303389343370609030167.json | null | {"energy": -106.79480578611286, "id": "MD_7691303389343370609030167", "hash": "7691303389343370609030167799032407335934964325752257044126918298134130768537492028712052622466820703987900179055970358237820457816998837710831503725553113"} | {"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_8133332181517135516224240 | 8133332181517135516224240502830060530556643339316955951710854540390086211456749448892092452039594893730721429752779429768033907803644100903050542262504346 | 2025-04-17T18:06:06 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -91.138458 | null | null | null | null | CO_1301062311256190062989322 | 13010623112561900629893227322850697838500352776621333349806400334715895037306483625380607210533878863235433304310387495273272277250949297984222998355184522 | 8898538145463327671375640741965293963026527184930589457459882432984764089249255722032786220625422240253576070551587899011443881417143107466380767711022219 | [
[
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
] | CHCo15Cu12Fe13Mo12Ni12O | CCo15Cu12Fe13HMo12Ni12O | A15B13C12D12E12FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.22388059701492538,
0.1791044776119403,
0.19402985074626866,
0.014925373134328358,
0.1791044776119403,
0.1791044776119403,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_47"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/0135/MD_6187298378611064093830135.json | null | {"energy": -106.79480578611286, "id": "MD_6187298378611064093830135", "hash": "6187298378611064093830135335010948295557132949500009391069539956672607853120672502339490952461250422223515175347387134756151095630087457532179951086990600"} | {"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_8129587955422006108286886 | 8129587955422006108286886167908836832747190867395683208209926264823942018826103595493795090484397623418638057059490517262138696977593818114594853561006998 | 2025-04-16T21:38:17 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -60.387484 | null | null | null | null | CO_4269494721357489223461377 | 4269494721357489223461377279120992568582521579134880591506458678391624575618380176671627041502960791294136735611780643280167990901197149343765207689092385 | 12271114978918244759115568982543100133826689354646967234036186034125310599554352741439448106994895299273652733788119339040733808755171126914358701941629699 | [
[
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
] | CHCo13Cu13Fe14Mo13Ni11O | CCo13Cu13Fe14HMo13Ni11O | A14B13C13D13E11FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.19402985074626866,
0.19402985074626866,
0.208955223880597,
0.014925373134328358,
0.19402985074626866,
0.16417910447761194,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_193"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/9077/MD_4238043438053602568869077.json | null | {"energy": -106.79480578611286, "id": "MD_4238043438053602568869077", "hash": "4238043438053602568869077296670248457397041879740420971989852287437549032142965714169615187209493790645321155772222210029167345672910954245054780246544751"} | {"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_8122761555616285137840124 | 8122761555616285137840124177908131604527551466408158207887194521733373957797931650309654602577935359274861587965506172219437189990574290405122563838877907 | 2025-04-16T21:37:17 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -97.473184 | null | null | null | null | CO_7443300173506636035921975 | 7443300173506636035921975665046278283765503623913242894965417544433949832241650550824458578277561985742573698407653098741884815775619978839237397066574374 | 1419966796479341490035692005635574872509231406528370377509913109692645399298889654261941881677136089420335971185378466992161198952778017076077575878351890 | [
[
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
] | CHCo15Cu12Fe13Mo12Ni12O | CCo15Cu12Fe13HMo12Ni12O | A15B13C12D12E12FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.22388059701492538,
0.1791044776119403,
0.19402985074626866,
0.014925373134328358,
0.1791044776119403,
0.1791044776119403,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_14"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/9257/MD_1152223085889514153749257.json | null | {"energy": -106.79480578611286, "id": "MD_1152223085889514153749257", "hash": "11522230858895141537492570524497277924827013827066924975091300984575699593723050701993519800002400619618140296326471142129867205086184782255324855515525317"} | {"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_1647220176341743859245420 | 1647220176341743859245420160975171714328101515208501673965586784252543911217477668940038348137227164554967923017511018521918993978319035418839744222417701 | 2025-04-16T21:09:01 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -77.20161 | null | null | null | null | CO_1266919871554820415296071 | 12669198715548204152960716280251934477772274471887178157774628803027760316909202760931951374366762350785290904512486964461695506117806817597907556630805184 | 1228437390181942110876827824203049367013900610520905799361987821875855481086332116607581970942129734113191171981363537162333021492088465926174978283594325 | [
[
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
] | CHCo15Cu12Fe13Mo12Ni12O | CCo15Cu12Fe13HMo12Ni12O | A15B13C12D12E12FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.22388059701492538,
0.1791044776119403,
0.19402985074626866,
0.014925373134328358,
0.1791044776119403,
0.1791044776119403,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_46"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/5566/MD_6657430153712090916985566.json | null | {"energy": -106.79480578611286, "id": "MD_6657430153712090916985566", "hash": "6657430153712090916985566700601036290888430619599323024131392568077343403046325453423329312637587138736827462083542472734249573906974986461334009728422543"} | {"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_8255383556351323050804057 | 8255383556351323050804057847632030723196645417503050271812478882441797887815799861751642704570445233600377812194747565744038437249818992300159584455258809 | 2025-04-16T16:08:14 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -117.01198 | null | null | null | null | CO_1297508706966078344666893 | 1297508706966078344666893636311791751917961058034975937984201252497502156250472610889079157290735106836329065200722255180986796780845194862082805410890295 | 833067228250702797623175758044395651871841411139645199144177841385035073882633477841406567122817092560777418938335114643265259853725116751785929240909103 | [
[
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
] | CHCo14Cu14Fe16Mo14Ni6O | CCo14Cu14Fe16HMo14Ni6O | A16B14C14D14E6FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.208955223880597,
0.208955223880597,
0.23880597014925373,
0.014925373134328358,
0.208955223880597,
0.08955223880597014,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_69"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/3693/MD_8117377274112884637483693.json | null | {"energy": -106.79480578611286, "id": "MD_8117377274112884637483693", "hash": "8117377274112884637483693274551014953536140411280963819514316764377796750085893759516177999278561703082234047679237146350364829712704565614493148039252627"} | {"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_8279651113980926312300577 | 8279651113980926312300577095926652892144328754440629810767209382500902572743683160368969264544961158742981693983805385941027377007082393724276710731385788 | 2025-04-16T20:20:36 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -106.309736 | null | null | null | null | CO_8475684466096096741902058 | 8475684466096096741902058692045691886668478053415772084521937771401460225709362036528037010777316774825055299702148865353451395226704361822901215749934211 | 11839281385173893815474233267022011866688658100120166211683895849272169059480777924088038141887101622512957099840331022011283563202343802686837400432908522 | [
[
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
] | CHCo14Cu14Fe16Mo14Ni6O | CCo14Cu14Fe16HMo14Ni6O | A16B14C14D14E6FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.208955223880597,
0.208955223880597,
0.23880597014925373,
0.014925373134328358,
0.208955223880597,
0.08955223880597014,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_77"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/0220/MD_6863175934581778637900220.json | null | {"energy": -106.79480578611286, "id": "MD_6863175934581778637900220", "hash": "6863175934581778637900220330438194176848089906090985625476198952146467899184783619187847144027925626234598061504421610493212079683850267381807809621070473"} | {"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_1709912407032484052851657 | 1709912407032484052851657393880317105665633137892148064180696646190940456892732385662761903268978300619516439150943718380353811092279193292311933317644446 | 2025-04-16T16:08:11 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -96.967235 | null | null | null | null | CO_5546146873732865585590651 | 5546146873732865585590651912118084093225801710043991514225463347182567977388097102094888515308825266546565493367883086130541315514669052375063743643927812 | 12484750623020788864255957770301118742654953543205787186801518605582194792814432002052652760797827890434876269831303587638117383767631372654692389549070702 | [
[
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
] | CHCo11Cu8Fe17Mo13Ni15O | CCo11Cu8Fe17HMo13Ni15O | A17B15C13D11E8FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.16417910447761194,
0.11940298507462686,
0.2537313432835821,
0.014925373134328358,
0.19402985074626866,
0.22388059701492538,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_139"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/7703/MD_6705989000019208760467703.json | null | {"energy": -106.79480578611286, "id": "MD_6705989000019208760467703", "hash": "6705989000019208760467703424262349394596304155949501386404112257522704811822956105901900755976295209552473629716100546093810757212010168949749196835034619"} | {"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_8337321434279293843585362 | 833732143427929384358536201688154903636957297284290053990684141435653698603979954558494707974490376618426812292976988908906617632643920749936095826635878 | 2025-04-16T15:42:59 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -92.666152 | null | null | null | null | CO_7701728580645183969966914 | 7701728580645183969966914401458401666299843809575819680231164438674980404475603421539172717751607935624176731961664468928366849718915176635378256363114778 | 8640291333576122699991303912020704223155551507208250482930956504558637321053218916488770473216737739599326906212893911087988199477736663153826019636355674 | [
[
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
] | CHCo11Cu8Fe17Mo13Ni15O | CCo11Cu8Fe17HMo13Ni15O | A17B15C13D11E8FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.16417910447761194,
0.11940298507462686,
0.2537313432835821,
0.014925373134328358,
0.19402985074626866,
0.22388059701492538,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_149"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/4706/MD_1211480341222868736334706.json | null | {"energy": -106.79480578611286, "id": "MD_1211480341222868736334706", "hash": "12114803412228687363347066335689147265604758374680509853238764955796080512105065763521214364493822898350473558678934896391575427978446266846603501550199461"} | {"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_1800260329787819073468888 | 1800260329787819073468888393364911156108013835391443453912405095563582172884386542016694671944217195387747159143409142597979239685575993627131001717488862 | 2025-04-16T16:29:57 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -95.680957 | null | null | null | null | CO_2472790216496412817524812 | 2472790216496412817524812293809947694466367516472522375214410751318992701320657843145021909555665620834957548010264500553887863557252602823896445964090145 | 5189687031874827356811743683651762699909877658480974869239752539245750918407156116946532269717573986131706658812533371235532250520140576183315928284059216 | [
[
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
] | CHCo13Cu13Fe14Mo13Ni11O | CCo13Cu13Fe14HMo13Ni11O | A14B13C13D13E11FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.19402985074626866,
0.19402985074626866,
0.208955223880597,
0.014925373134328358,
0.19402985074626866,
0.16417910447761194,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_196"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/3683/MD_1057389237482960647673683.json | null | {"energy": -106.79480578611286, "id": "MD_1057389237482960647673683", "hash": "10573892374829606476736834450068150700217723236625253001166847216756636511904852365206667842271317194918454163795079850678532140324347373622499462329464776"} | {"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_8436389202388465985525422 | 8436389202388465985525422589794647867115872993334815351941444871109947770427968979023766591897448405148065401337712473402473804886938670502323721483638384 | 2025-04-16T18:04:13 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -83.158138 | null | null | null | null | CO_5829013353275396781044434 | 5829013353275396781044434436574644809626393039919291929570231166207357354220383924383956354523458995055600087685432344786038634776314809205624327066737504 | 11207492231886869228689370458031871314705170348106104181243100773295547946754573010381746473415838903970741617525010683844889144565091114412300144550117603 | [
[
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
] | CHCo13Cu13Fe14Mo13Ni11O | CCo13Cu13Fe14HMo13Ni11O | A14B13C13D13E11FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.19402985074626866,
0.19402985074626866,
0.208955223880597,
0.014925373134328358,
0.19402985074626866,
0.16417910447761194,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_214"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/0376/MD_1798326889681290481790376.json | null | {"energy": -106.79480578611286, "id": "MD_1798326889681290481790376", "hash": "1798326889681290481790376675513192609064187693427785517029275987529664965447167925922630997504177774913818056155562955492153172098763868528964490175454834"} | {"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_8431249124741874070585319 | 8431249124741874070585319756126867822633794148914058365751295239643604157921342098178702577968576537899207441874337062859225718954303959276101827493446460 | 2025-04-16T17:55:11 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -102.736428 | null | null | null | null | CO_8878367249535638719535278 | 8878367249535638719535278432937357004336674914191487425416035424136594046923238692460656659186861742259989345073006118435042262114001282411721628889592564 | 1119215727706267983449566797817064440814316915508220874958446451360621059081113330932765369398653850261840347467267193595648564247136404710599593524745164 | [
[
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
] | CHCo11Cu8Fe17Mo13Ni15O | CCo11Cu8Fe17HMo13Ni15O | A17B15C13D11E8FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.16417910447761194,
0.11940298507462686,
0.2537313432835821,
0.014925373134328358,
0.19402985074626866,
0.22388059701492538,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_126"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/1722/MD_4038895721125826319171722.json | null | {"energy": -106.79480578611286, "id": "MD_4038895721125826319171722", "hash": "4038895721125826319171722829126813829009420650226110967756887114757116097066113978099757380495298406341594991212603070244968773563669251971190587234968001"} | {"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_8472511222806787267127338 | 8472511222806787267127338262340378431609538551266760467988405660981038582407418233974718393397115812374530677568302455204954608644192259072482515847970742 | 2025-04-16T19:02:27 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -32.333256 | null | null | null | null | CO_3850759126981554620917388 | 3850759126981554620917388415727785428767839469896175625580614775701908283901193242490157868867432132234043519899614778155313500760655102281789782568135460 | 9596792764349509150036895362384503251054315511674306865678546176179638957432577259493083941639411763893459890949870144817373004530994282072736159112404531 | [
[
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
] | CHCo15Cu12Fe13Mo12Ni12O | CCo15Cu12Fe13HMo12Ni12O | A15B13C12D12E12FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.22388059701492538,
0.1791044776119403,
0.19402985074626866,
0.014925373134328358,
0.1791044776119403,
0.1791044776119403,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_19"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/0127/MD_1226646331676539363080127.json | null | {"energy": -106.79480578611286, "id": "MD_1226646331676539363080127", "hash": "12266463316765393630801275196700537837724239622922055935691313362868420462257277164926641608398874596728217853664632353866739915953711462268751696923613386"} | {"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_8482711683474091270267156 | 848271168347409127026715674577734482355432171405691900262686482126684861989430201402842460024179891303727651700762482756468486367729889404988116115335257 | 2025-04-16T18:30:08 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -121.811513 | null | null | null | null | CO_2165991138320514714657675 | 2165991138320514714657675411824441131081526291841569487665068105365987212146190771337890269834811359831905894489059565319248228693500446688558099999153636 | 1157797096372421955229901659426837437461053423253879073565935699644223281306017340720232674805712332676696566616294555717837912567835570823552784407142008 | [
[
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
] | CHCo17Cu8Fe13Mo16Ni10O | CCo17Cu8Fe13HMo16Ni10O | A17B16C13D10E8FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.2537313432835821,
0.11940298507462686,
0.19402985074626866,
0.014925373134328358,
0.23880597014925373,
0.14925373134328357,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_115"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/4206/MD_2830801643415603201864206.json | null | {"energy": -106.79480578611286, "id": "MD_2830801643415603201864206", "hash": "2830801643415603201864206404739875338728523014580737247802599320027986559889140940205202896408011991010389161093929072346567212043651595342087101409575215"} | {"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_1878280268293477072151202 | 1878280268293477072151202396379915276775000384173465941955573193187179883102880386002335495692312494553065395986646729956902053911274025396258980028152556 | 2025-04-16T16:31:58 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -100.335748 | null | null | null | null | CO_7721480680147974537090552 | 7721480680147974537090552027711627885105774758418397665553249668796466569429029272049218637481828100232689555263956304715947703979878891895357761818550314 | 13345066244366888940346135808016557287796517572406421260991548743639412298587649784596742856325727274447406567487133764230853280754526430140964576494563211 | [
[
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
] | CHCo11Cu8Fe17Mo13Ni15O | CCo11Cu8Fe17HMo13Ni15O | A17B15C13D11E8FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.16417910447761194,
0.11940298507462686,
0.2537313432835821,
0.014925373134328358,
0.19402985074626866,
0.22388059701492538,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_147"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/0344/MD_7724252309774378968670344.json | null | {"energy": -106.79480578611286, "id": "MD_7724252309774378968670344", "hash": "7724252309774378968670344781568266086730283268680384332245801846601295267900608539355508905338020821559856675280456206509739405630814514026393763327993178"} | {"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_1934779928099522862159909 | 1934779928099522862159909911226673469286219669985986296707558311917604434766298897988219981023177492268922856400284530631583845920911467080149296858723588 | 2025-04-16T17:24:18 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -67.965565 | null | null | null | null | CO_1332840399952274620592391 | 13328403999522746205923913733154379874486036926463687000959263044016314451436278966208586479794039716182035441435981940737273085058457493831238668960804272 | 5997593923860799454411126362358267644161443611694940481390282008883776354551864139933778873034933540558674735319187349350716453324995079239795199902098743 | [
[
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
] | CHCo13Cu13Fe14Mo13Ni11O | CCo13Cu13Fe14HMo13Ni11O | A14B13C13D13E11FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.19402985074626866,
0.19402985074626866,
0.208955223880597,
0.014925373134328358,
0.19402985074626866,
0.16417910447761194,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_200"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/3171/MD_5754176480678894826443171.json | null | {"energy": -106.79480578611286, "id": "MD_5754176480678894826443171", "hash": "5754176480678894826443171048590915940529527965301516700411685967238725446548204467371600409370408016889153524916694801282942071418840411134687775158697538"} | {"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_8543120945154034877431102 | 8543120945154034877431102959926202131961405309444366946123092876684200909398624673818739782237341084002068776608423508566159948272529580518796653394514261 | 2025-04-16T22:03:29 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -114.968846 | null | null | null | null | CO_6296789728243994004773826 | 6296789728243994004773826540548256137333284348858086532520402533541812936530949228585612616402286537682513673761524793295195182421783527665360442168182499 | 11970328065512773730078008074679106855550601724768226832276031655849888073939853750796794153928201746795994545770998052078107167581991941918167535722957118 | [
[
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
] | CHCo14Cu14Fe16Mo14Ni6O | CCo14Cu14Fe16HMo14Ni6O | A16B14C14D14E6FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.208955223880597,
0.208955223880597,
0.23880597014925373,
0.014925373134328358,
0.208955223880597,
0.08955223880597014,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_71"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/8866/MD_8886840906029922224268866.json | null | {"energy": -106.79480578611286, "id": "MD_8886840906029922224268866", "hash": "888684090602992222426886693191670500956513229317083344321360114950831803820378313176413954395015626742683288816186314629944873403560270213140893007944442"} | {"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_8563803343462804455209394 | 8563803343462804455209394058447876657224715430797318658114181552889014742882646131601856595529009379110718623325797894205065016224870247960579830807433592 | 2025-04-16T15:44:09 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -109.463351 | null | null | null | null | CO_8625356363871705834813330 | 8625356363871705834813330351477830063889758271297995620332310786025345416796510674018864712355459007288671718109769028635288584821510015876213199465659101 | 3545740646985552888290909004263773517592647084455217518156229205140370453296867308087083262668190204065644881151559399947482614124322761644684914474193713 | [
[
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
] | CHCo13Cu13Fe14Mo13Ni11O | CCo13Cu13Fe14HMo13Ni11O | A14B13C13D13E11FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.19402985074626866,
0.19402985074626866,
0.208955223880597,
0.014925373134328358,
0.19402985074626866,
0.16417910447761194,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_205"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/4076/MD_5112736491466507917774076.json | null | {"energy": -106.79480578611286, "id": "MD_5112736491466507917774076", "hash": "5112736491466507917774076389225915492140364049890887939239067132550037866628248556192818255448673266854447308422104240855788342329813972790924162528842192"} | {"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_8546876979153253761621640 | 8546876979153253761621640830529129652396403822344861193903309067694952437549885853551203222195640389792664300449632967688892510309312723218317802424538905 | 2025-04-16T16:01:25 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -111.762068 | null | null | null | null | CO_7638596954811649134268377 | 7638596954811649134268377817012268648002501148803417528675095909381066880103487061683280262413281663645921818796510950416182321749529833749651060879980893 | 3153159991673639069786261203873207363761440081720894345033930592751388675428730511991734389699695502714548884552048541194224603767087697713142391260653574 | [
[
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
] | CHCo15Cu12Fe13Mo12Ni12O | CCo15Cu12Fe13HMo12Ni12O | A15B13C12D12E12FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.22388059701492538,
0.1791044776119403,
0.19402985074626866,
0.014925373134328358,
0.1791044776119403,
0.1791044776119403,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_5"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/1622/MD_6684203533691795349021622.json | null | {"energy": -106.79480578611286, "id": "MD_6684203533691795349021622", "hash": "6684203533691795349021622195200820388160202221730503824622606618722846973759640581274834960306137875196680621069642969896443323213057135365840740458055231"} | {"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_1990685851249860744109879 | 1990685851249860744109879229663819909737238453960937928615849451990253624742369671690185858949397401069849384416069676188276775057552230221551464275326968 | 2025-04-17T18:48:22 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -102.787082 | null | null | null | null | CO_2465711641074459374663832 | 2465711641074459374663832648430203676454182808442616612837332031616879702676438912725509164262205198341664092796680517684714262955660769802950035037259233 | 2383217817654812582966832411078400459981659840198041409157665886860282135288912132854476976087534722893605103586858853805829185796575130306884872231583378 | [
[
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
] | CHCo15Cu12Fe13Mo12Ni12O | CCo15Cu12Fe13HMo12Ni12O | A15B13C12D12E12FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.22388059701492538,
0.1791044776119403,
0.19402985074626866,
0.014925373134328358,
0.1791044776119403,
0.1791044776119403,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_41"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/7030/MD_9178617175819953968447030.json | null | {"energy": -106.79480578611286, "id": "MD_9178617175819953968447030", "hash": "9178617175819953968447030104752883543942891158594644543373279000981614688558169840845305902651947105907547195318847123191664779783798277101457772447771521"} | {"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_2007550813170116591987713 | 2007550813170116591987713205244623853957921932291906405240864848831201030267611108097194247098230620774434955947218284990307534718767720401678136428531402 | 2025-04-16T21:22:14 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -77.867533 | null | null | null | null | CO_5097627131722367979777475 | 5097627131722367979777475469831351517742581454277338623901809840609928439002314825975691965833095808509488497731932039329125775435635343192952838732978775 | 1720520655886973156543395269075205177380927717951242261680805151626449324443042082928331631761286971809378987652712028393561049888571864495605407108674794 | [
[
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
] | CHCo13Cu13Fe14Mo13Ni11O | CCo13Cu13Fe14HMo13Ni11O | A14B13C13D13E11FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.19402985074626866,
0.19402985074626866,
0.208955223880597,
0.014925373134328358,
0.19402985074626866,
0.16417910447761194,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_185"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/3392/MD_5325531747027405520383392.json | null | {"energy": -106.79480578611286, "id": "MD_5325531747027405520383392", "hash": "5325531747027405520383392055827579140284607072169895442018752959129997601878662157093033071359145078334722188922822018184031563338219581661549750840445294"} | {"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_8630946693628759505781741 | 863094669362875950578174114803350161416532042228157770502530024327404434125308703680091702231990524535956637751164778514093515282258381665709043753340210 | 2025-04-16T21:12:08 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -101.277538 | null | null | null | null | CO_3962840714931699478619049 | 3962840714931699478619049065105897649517007059566695090075097136490806628037882540911164347151986133640322564356935652210558619527938349774411225319539249 | 13376198007474106715020628360318576547235810600920128618266828235649299198848441290799124407271326374524662009399805252816276272927713715288107589585676722 | [
[
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
] | CHCo17Cu8Fe13Mo16Ni10O | CCo17Cu8Fe13HMo16Ni10O | A17B16C13D10E8FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.2537313432835821,
0.11940298507462686,
0.19402985074626866,
0.014925373134328358,
0.23880597014925373,
0.14925373134328357,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_84"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/9906/MD_1214267917322830792989906.json | null | {"energy": -106.79480578611286, "id": "MD_1214267917322830792989906", "hash": "12142679173228307929899062875955274056294224970029467127680324217680746525111411480813209026456731669715075350345800845235450809725860004779694526040113703"} | {"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_2045216970937928200012916 | 2045216970937928200012916020065769851696658531766124779955854912870168269758151167886043657503718126684565993098151956352485843709301029155033663130299553 | 2025-04-16T21:51:00 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -35.00346 | null | null | null | null | CO_8369596846275323020533211 | 8369596846275323020533211050900370272545256265399490001829948566832290660370272752738946969775316729582612843861367188814607863661225635908283239617680954 | 8161404355786439222771526567956658106891503830614951364592756467039532095644241277467197013292773447022322094248036023521492009029008303654028674268193704 | [
[
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
] | CHCo15Cu12Fe13Mo12Ni12O | CCo15Cu12Fe13HMo12Ni12O | A15B13C12D12E12FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.22388059701492538,
0.1791044776119403,
0.19402985074626866,
0.014925373134328358,
0.1791044776119403,
0.1791044776119403,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_17"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/8785/MD_4351095027367192867188785.json | null | {"energy": -106.79480578611286, "id": "MD_4351095027367192867188785", "hash": "4351095027367192867188785631411988299222031842844632792419763854973310661791908154173750792633410971028016090620434439731528301394602061901177586513164662"} | {"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_2099373659298321990194257 | 2099373659298321990194257167018829411144147020322005221642003527299651617827733558436975050193800532546825184935830714837169481402264979664020652426127272 | 2025-04-16T18:14:52 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -109.866108 | null | null | null | null | CO_3316308301890793134152069 | 3316308301890793134152069764256725905248068857438579614686023483576710079419598651362380661239040826567690586169032500886464978235855722981261960074052898 | 3349754322227728567834895810756046195532267612742759800053609792597107519532572763385573259022734115922269421197560858226994261353044416509182299437667363 | [
[
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
] | CHCo13Cu13Fe14Mo13Ni11O | CCo13Cu13Fe14HMo13Ni11O | A14B13C13D13E11FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.19402985074626866,
0.19402985074626866,
0.208955223880597,
0.014925373134328358,
0.19402985074626866,
0.16417910447761194,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_168"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/9356/MD_1164218846343655221029356.json | null | {"energy": -106.79480578611286, "id": "MD_1164218846343655221029356", "hash": "11642188463436552210293569370641285273133908100912810903383190645530279326466887293874402935560350622608206543992016998280094937513082317361765671364905178"} | {"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_8717438057965300386004122 | 871743805796530038600412274020912800906129166647780634921409897278885836499900374849398853141050223784468708554097169768148936522831917123624380398105667 | 2025-04-16T16:33:27 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -87.296105 | null | null | null | null | CO_9589746903739167110476703 | 958974690373916711047670364961718973953422705653890847168855635036434427950182248003976078016261337751069570320336058354324298529938012973262901750658581 | 8951490753095739087705367694332123674377132435988175783947743473262272275518377138541803177619701960780626462069803452690260281591721700845241886975812681 | [
[
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
] | CHCo13Cu13Fe14Mo13Ni11O | CCo13Cu13Fe14HMo13Ni11O | A14B13C13D13E11FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.19402985074626866,
0.19402985074626866,
0.208955223880597,
0.014925373134328358,
0.19402985074626866,
0.16417910447761194,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_184"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/2594/MD_1280639430402719716152594.json | null | {"energy": -106.79480578611286, "id": "MD_1280639430402719716152594", "hash": "12806394304027197161525949375318092493134138115526475764671135836019124587619771458322802165632717432744204651126443146087883059767473870428936965696928583"} | {"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_2151785515400117273165706 | 2151785515400117273165706539096600990081362362312566096002567028372509740809074948060077701673095951535145283966243152111043113275191371011576308699016135 | 2025-04-16T16:03:23 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -95.609346 | null | null | null | null | CO_5192354735610683451047616 | 5192354735610683451047616090959979937886791660819993129136076918495747882796498338435765012077591157335759394070069167604239858707537115648307410242932831 | 8069664282105189996403338587452767057640924694381038541626636773316270661481135344031782567377168002908112323243625922465880878053181284502874481581305036 | [
[
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
] | CHCo13Cu13Fe14Mo13Ni11O | CCo13Cu13Fe14HMo13Ni11O | A14B13C13D13E11FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.19402985074626866,
0.19402985074626866,
0.208955223880597,
0.014925373134328358,
0.19402985074626866,
0.16417910447761194,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_213"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/8964/MD_1330950699998938855488964.json | null | {"energy": -106.79480578611286, "id": "MD_1330950699998938855488964", "hash": "13309506999989388554889643240451859394002221834497397670337380305730783926045366873090863892015945280021498833104405530396127021107566382136381095617780069"} | {"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_8789571553803556884094324 | 8789571553803556884094324385701974392967579705687715019912903799963428025457012011726550019991636971372035737765411399302751154809097974457617725177813025 | 2025-04-16T18:59:47 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -78.358215 | null | null | null | null | CO_3769070668469689330216151 | 3769070668469689330216151985826645799547408411057452882051671668544009338941589085895218508744839574452278266276573810212365665147843389996727686747892530 | 10171707305436174522045378345132324376302218930882365786342950183511480753865771022150310350628764652050551707789860037824385426088635257243001495315339447 | [
[
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
] | CHCo15Cu12Fe13Mo12Ni12O | CCo15Cu12Fe13HMo12Ni12O | A15B13C12D12E12FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.22388059701492538,
0.1791044776119403,
0.19402985074626866,
0.014925373134328358,
0.1791044776119403,
0.1791044776119403,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_10"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/2320/MD_2803423647888512787512320.json | null | {"energy": -106.79480578611286, "id": "MD_2803423647888512787512320", "hash": "2803423647888512787512320800882664451555739145353820866390294826091017525886187849053779484993026982883305780728181431651480989378734665079400978403678285"} | {"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_2214068130904508618417516 | 2214068130904508618417516878043780722739919803375114422423462723901342376937068065278672114786259171342541712563943684958134170784850727862810889511748755 | 2025-04-16T15:43:59 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -96.809315 | null | null | null | null | CO_5629039804626123439308178 | 5629039804626123439308178168510342963083076248717131124907157536351054900381335228017465155724051613799881895252368980438584695556983836369614249484966778 | 6244740513623358482241240205676324207247139707913830610669460274380834718124978380500519506611464308524128769133832291232164224308609742984037631793814640 | [
[
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
] | CHCo11Cu8Fe17Mo13Ni15O | CCo11Cu8Fe17HMo13Ni15O | A17B15C13D11E8FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.16417910447761194,
0.11940298507462686,
0.2537313432835821,
0.014925373134328358,
0.19402985074626866,
0.22388059701492538,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_162"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/5325/MD_7595133390246602271295325.json | null | {"energy": -106.79480578611286, "id": "MD_7595133390246602271295325", "hash": "759513339024660227129532577405304820006377008033324966828191720744330091609725839772127812462454901956128553004867800779307943208588735980531545185452882"} | {"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_8824899136580361636533208 | 8824899136580361636533208740662525338348309041797985703266161555597262129487909549185423381237017870397067127709679645539770990620286039264753894162555970 | 2025-04-17T18:26:41 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -68.19443 | null | null | null | null | CO_1183548425287862811920673 | 11835484252878628119206738516487429210798351686778657555861433793480971830231584912229491001240895540736788061181682892254872766579633075399579777259880641 | 5879968801743251071182621979067343738559579987905960193592410822275274007389840366390311290276840044875954982527042443290724950643880948708729397087652159 | [
[
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
] | CHCo14Cu14Fe16Mo14Ni6O | CCo14Cu14Fe16HMo14Ni6O | A16B14C14D14E6FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.208955223880597,
0.208955223880597,
0.23880597014925373,
0.014925373134328358,
0.208955223880597,
0.08955223880597014,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_65"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/0748/MD_1401717526110820937010748.json | null | {"energy": -106.79480578611286, "id": "MD_1401717526110820937010748", "hash": "1401717526110820937010748647624802445821803530383636671992380889116167471789270962468915795561217427069404215102340918470537416185643560651115744150619860"} | {"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_2226033174081566768328151 | 2226033174081566768328151067728066339460909639782155515435643586411220637590306170794758204420051373764804325613726290196300378521345347789947302842735059 | 2025-04-16T17:06:57 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -114.178872 | null | null | null | null | CO_6323209506803382653993182 | 632320950680338265399318204759568454744349345284021011742284727349255923324454219072424505878038068017690584192847796312876407224470311182491430723424199 | 2336550261361960792830556099515087589750882082745451230905905085804840920285803451247729798824699784115740646282715087905355986396507771303895456614324553 | [
[
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
] | CHCo11Cu8Fe17Mo13Ni15O | CCo11Cu8Fe17HMo13Ni15O | A17B15C13D11E8FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.16417910447761194,
0.11940298507462686,
0.2537313432835821,
0.014925373134328358,
0.19402985074626866,
0.22388059701492538,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_120"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/9749/MD_1140184606296981535989749.json | null | {"energy": -106.79480578611286, "id": "MD_1140184606296981535989749", "hash": "11401846062969815359897490939455823041528124555101594821392814898646490595231377921784653859802198517804917681317003637752860396391054177204010092081741117"} | {"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_2316106601639827071446636 | 2316106601639827071446636668874848287653368120889904628985560862179421787681291376627010522178858712226133198209847556607838436719116541379383730790413343 | 2025-04-16T18:49:16 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -88.262265 | null | null | null | null | CO_1088375606941470577572798 | 1088375606941470577572798896434194487989055629506048279961218960486726001634799740319969404779546657230078331551797196123713000950376507022004147712177279 | 8786514769671500959355851362628571646112363875565362281051801475611710001317513285229945141488546631379690812883463059311534414490966073924785348381035395 | [
[
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
] | CHCo11Cu8Fe17Mo13Ni15O | CCo11Cu8Fe17HMo13Ni15O | A17B15C13D11E8FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.16417910447761194,
0.11940298507462686,
0.2537313432835821,
0.014925373134328358,
0.19402985074626866,
0.22388059701492538,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_119"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/1053/MD_8596602006951598828951053.json | null | {"energy": -106.79480578611286, "id": "MD_8596602006951598828951053", "hash": "8596602006951598828951053392915309202150377747231420590047083237375433951243410593666210642941172166774161031274127162650482287504477172219762720833961765"} | {"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_8988456684128554564688648 | 8988456684128554564688648719669582623826069640432536743948125537743706820791605559003951836442749423341887408259211052912261384900907417489070345610097991 | 2025-04-16T20:58:52 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -134.038322 | null | null | null | null | CO_9573649637501099589304592 | 9573649637501099589304592891860483818961028577538027022780012116842415869808976236780581297722944436313401283377790534625452052182406533287889246238809346 | 5785765499736224433552283838850636650554629445855174197634956954993321059355790770803013710593126196859784483713903600652041039380918829580190756502242631 | [
[
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
] | CHCo17Cu8Fe13Mo16Ni10O | CCo17Cu8Fe13HMo16Ni10O | A17B16C13D10E8FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.2537313432835821,
0.11940298507462686,
0.19402985074626866,
0.014925373134328358,
0.23880597014925373,
0.14925373134328357,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_89"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/2712/MD_9395443600434699254932712.json | null | {"energy": -106.79480578611286, "id": "MD_9395443600434699254932712", "hash": "9395443600434699254932712486012848297701958754122568109959578049650512756343600717599776680555980986505267536215189495376591018793168668415013809011994684"} | {"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_2364176978509185876036860 | 236417697850918587603686063916199834626348179380151398255336700370558385153303113745247043025171682043793977935596915947594025982171429305746362867806218 | 2025-04-16T16:55:35 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -113.959303 | null | null | null | null | CO_1132449677547821110506163 | 11324496775478211105061630858912396128557476168174485636983544318717367586691152158023394617696873279027242222631966651660175311623996889011767134407035131 | 3616651890295506671209642936910318649414009296082996136940929818269366185521558177466336430331890503043198580859100989969322944709395810938483558243429820 | [
[
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
] | CHCo11Cu8Fe17Mo13Ni15O | CCo11Cu8Fe17HMo13Ni15O | A17B15C13D11E8FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.16417910447761194,
0.11940298507462686,
0.2537313432835821,
0.014925373134328358,
0.19402985074626866,
0.22388059701492538,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_134"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/6399/MD_1057253599538740103746399.json | null | {"energy": -106.79480578611286, "id": "MD_1057253599538740103746399", "hash": "10572535995387401037463995118431191528979419342008867179656706676412139013023127775638309327321546191994406307332990433886234167494324189417179490106405408"} | {"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_2419416237270742579331253 | 2419416237270742579331253376724393016779782967843623418148534936726731986311703402277197237430545654662108373995015383461204416570659334659698096785716608 | 2025-04-16T16:56:41 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -115.177767 | null | null | null | null | CO_2121195742718068040130773 | 2121195742718068040130773309059371175431790684438418761232224166612717663419802010179146382591122187195691123795299454326466605029070052814550174524363059 | 52847131139957387458182861130196624468460877571463919182989756546619880336952370214123182535851697548473512338712347291252101818064353554827269364557970 | [
[
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
] | CHCo15Cu12Fe13Mo12Ni12O | CCo15Cu12Fe13HMo12Ni12O | A15B13C12D12E12FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.22388059701492538,
0.1791044776119403,
0.19402985074626866,
0.014925373134328358,
0.1791044776119403,
0.1791044776119403,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_29"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/8729/MD_1170546272280589116398729.json | null | {"energy": -106.79480578611286, "id": "MD_1170546272280589116398729", "hash": "11705462722805891163987291931716855406891826284278926880055520898319351773766754730617186500333588616007742733948213591930309919887598340249027209222156894"} | {"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_9053880067219221237130468 | 9053880067219221237130468312918610284683540550042014048387931926890902542860799450189128289757614938530124882839615323087810438408734170406665656389432112 | 2025-04-16T20:28:56 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -102.227731 | null | null | null | null | CO_2761332174107221815888792 | 2761332174107221815888792695115428679003853426033981888792576240440967249821643890974756555475141335323508036045679119614031134538197248563045622317063428 | 2646194493781213972941215540020508635594839846013826493720914638830970394433795017407235822686530484755704330573572181616881475860085271433563412851418444 | [
[
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
] | CHCo15Cu12Fe13Mo12Ni12O | CCo15Cu12Fe13HMo12Ni12O | A15B13C12D12E12FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.22388059701492538,
0.1791044776119403,
0.19402985074626866,
0.014925373134328358,
0.1791044776119403,
0.1791044776119403,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_26"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/2827/MD_6785394357463937046952827.json | null | {"energy": -106.79480578611286, "id": "MD_6785394357463937046952827", "hash": "6785394357463937046952827712881085120852222979828102416515991612399834658223492276045293532947948070003595048550074419381188055967876047606838069473894913"} | {"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_9113101391623577698783144 | 9113101391623577698783144770394677351184083854718348742509988379645616895770323754626266563392667051068352238063154100656906031948356807503255657035910319 | 2025-04-16T20:46:51 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -105.3988 | null | null | null | null | CO_8331049608083069747196828 | 8331049608083069747196828664269804199751363100949662073898180853280202660759722106975569416277495480879556783050426011136483205654126658081102677790683554 | 2054733599341718132553807170097507048938419036203423413606841068682076454295743090992873726092736739525077250422765628968009701885373258826390672263777593 | [
[
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
] | CHCo13Cu13Fe14Mo13Ni11O | CCo13Cu13Fe14HMo13Ni11O | A14B13C13D13E11FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.19402985074626866,
0.19402985074626866,
0.208955223880597,
0.014925373134328358,
0.19402985074626866,
0.16417910447761194,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_178"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/4077/MD_1048947619633808198644077.json | null | {"energy": -106.79480578611286, "id": "MD_1048947619633808198644077", "hash": "10489476196338081986440777375132368994663469723828396112486082544122738948385106167633443631588497421907621360974725612047947710463891453406640780296267701"} | {"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_9969383697515602758070833 | 996938369751560275807083346912879440640654301537872528238468194275004782921434045099613446986344761368743852756020140826326910120162368360164619258763302 | 2025-04-16T21:37:22 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -99.952013 | null | null | null | null | CO_1148181935920394101163234 | 11481819359203941011632344079699271316080288614889796551382021680909025061449233454438878717061988070976689240761117227540401987337888839127250645208634614 | 10483632292460434651378972070753576104394482151968835443471394911623568069766078812230021810825425727241363550457243243731124940416630926090642814674215052 | [
[
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
] | CHCo14Cu14Fe16Mo14Ni6O | CCo14Cu14Fe16HMo14Ni6O | A16B14C14D14E6FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.208955223880597,
0.208955223880597,
0.23880597014925373,
0.014925373134328358,
0.208955223880597,
0.08955223880597014,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_54"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/2223/MD_1168066053520348330962223.json | null | {"energy": -106.79480578611286, "id": "MD_1168066053520348330962223", "hash": "11680660535203483309622234346326066947148810208983326129674515180860536392967049412603276924924262760463077599063337225227116613218937859705782682411693035"} | {"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_2629031848567516797009848 | 262903184856751679700984852792712826982215801002568497076682114187482707607945356411299213543952636457368946185842754494054044662919568242514726999089028 | 2025-04-16T16:28:19 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -102.963475 | null | null | null | null | CO_1248516526897317022230564 | 12485165268973170222305648440953447437225172775086577093354110475937649162871815251251945909885370647765107063361784629132572521759160179221089980135193777 | 126738621327079636603163594603972866684245568636055953458516159577100046767555463353045394075332322653052284807351132959127195108112130528597714244312629 | [
[
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
] | CHCo13Cu13Fe14Mo13Ni11O | CCo13Cu13Fe14HMo13Ni11O | A14B13C13D13E11FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.19402985074626866,
0.19402985074626866,
0.208955223880597,
0.014925373134328358,
0.19402985074626866,
0.16417910447761194,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_187"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/2240/MD_1954147052961279822442240.json | null | {"energy": -106.79480578611286, "id": "MD_1954147052961279822442240", "hash": "195414705296127982244224076787602198128674353640049973439201350715891620826561961147606200146623478069040072304750162139792615619679545524324630514424290"} | {"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_2629269702274808195291304 | 2629269702274808195291304457018155635675772834130191035249660782434904696613101606029140406292726604372764285647771256197075277689713804164981764581736774 | 2025-04-16T16:08:27 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -100.253558 | null | null | null | null | CO_7030105318102162044457326 | 703010531810216204445732669304993476409092160905918585309684416969686579835307318438139350531605420353561744891318646192440109645151442391697837032514855 | 864387568837596353577552050730889568640123937566676099781357729702506171509578753515230687879495467052814870158835532862419672412674644540946612772208977 | [
[
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
] | CHCo17Cu8Fe13Mo16Ni10O | CCo17Cu8Fe13HMo16Ni10O | A17B16C13D10E8FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.2537313432835821,
0.11940298507462686,
0.19402985074626866,
0.014925373134328358,
0.23880597014925373,
0.14925373134328357,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_107"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/5214/MD_2944731250406322552525214.json | null | {"energy": -106.79480578611286, "id": "MD_2944731250406322552525214", "hash": "294473125040632255252521401717204125992286713003570924789656845517650953467195071677506120878269703450367305634360208537558853045687273836492313811918559"} | {"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_9161414749635538718545990 | 9161414749635538718545990494243340196718246823206560942759424939900999328157514452018605267431575179874665093767039795642665754004494937734146879862233452 | 2025-04-16T16:07:25 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -135.180418 | null | null | null | null | CO_1855312866315876442765101 | 1855312866315876442765101730910664706420883934642611373717576967333870194855368586383255632932082950955399060551434866585024591464814533437405342807573396 | 6221287707951049304810685088880733722805464487605652212797563327976385890410103708038428739097950674013120781732750033032323900945890045688587832265703427 | [
[
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
] | CHCo15Cu12Fe13Mo12Ni12O | CCo15Cu12Fe13HMo12Ni12O | A15B13C12D12E12FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.22388059701492538,
0.1791044776119403,
0.19402985074626866,
0.014925373134328358,
0.1791044776119403,
0.1791044776119403,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_3"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/2644/MD_6221286547492954375842644.json | null | {"energy": -106.79480578611286, "id": "MD_6221286547492954375842644", "hash": "6221286547492954375842644376843784184608666237658430412133351443486816697476700131642574252095879532814638304674604437858441360629151655365958795537865304"} | {"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_2654030533518703396139092 | 2654030533518703396139092507808271252755710795814968038057111356366111151697996341197521459784015865293562858101869883347403257599600347110726175603148947 | 2025-04-16T18:33:37 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -130.88664 | null | null | null | null | CO_1001588226947388469891584 | 10015882269473884698915849409295381873172501164740882513627899665858538411642808598827800279493158090126714903794334690306185729885028044130676158267554430 | 9666492341169173336331623733938929631719364583834708871936013698982345567281722745158266326088347217000249318022533008271148389721051498944165685425301680 | [
[
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
] | CHCo14Cu14Fe16Mo14Ni6O | CCo14Cu14Fe16HMo14Ni6O | A16B14C14D14E6FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.208955223880597,
0.208955223880597,
0.23880597014925373,
0.014925373134328358,
0.208955223880597,
0.08955223880597014,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_74"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/7338/MD_9790398110137151649587338.json | null | {"energy": -106.79480578611286, "id": "MD_9790398110137151649587338", "hash": "9790398110137151649587338398558369740642805876295385849904038053966976345904639229721923400149150182027533832915375865996599599252824128821392975761004611"} | {"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_2692009613657418030816375 | 2692009613657418030816375328701694289389468887945541423612261605844957494658177712573366799610441365407676071935229292055193851858024368828464124607957603 | 2025-04-16T16:49:26 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -72.94633 | null | null | null | null | CO_8338892901108955440706417 | 8338892901108955440706417767636400775445262862523726251826878305929310561517906880976911129555213710824590911304549597776294320788278968486406606396864604 | 7564261333729471393446172337485841241861861397514908913790231556084451750146105206682681785518705345909956431348034202272305308690363319877896863142191721 | [
[
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
] | CHCo13Cu13Fe14Mo13Ni11O | CCo13Cu13Fe14HMo13Ni11O | A14B13C13D13E11FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.19402985074626866,
0.19402985074626866,
0.208955223880597,
0.014925373134328358,
0.19402985074626866,
0.16417910447761194,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_194"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/4445/MD_8610913542200716101084445.json | null | {"energy": -106.79480578611286, "id": "MD_8610913542200716101084445", "hash": "861091354220071610108444557863143196150195810784127122575763319504760313333457691264178210295457165969377286821427901661014986293832986524968295787089167"} | {"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_2692052182469449422154286 | 2692052182469449422154286964566117047598032085346047371631478844429787591938714002297338028334450376483249225671007579942887121108054436894097402170390756 | 2025-04-16T16:29:31 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -96.214045 | null | null | null | null | CO_8599529926667732974622508 | 8599529926667732974622508918250240163410759992764686683701645808143258096871564861661000769834986186330856304263220609521891374976548724974468448798036256 | 7276299402137660294480592437157023453355807506167002427912084752164424254851298220106968931481707208588385682866057451643282190369896351886448731565015100 | [
[
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
] | CHCo14Cu14Fe16Mo14Ni6O | CCo14Cu14Fe16HMo14Ni6O | A16B14C14D14E6FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.208955223880597,
0.208955223880597,
0.23880597014925373,
0.014925373134328358,
0.208955223880597,
0.08955223880597014,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_55"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/4477/MD_1221598010657271865014477.json | null | {"energy": -106.79480578611286, "id": "MD_1221598010657271865014477", "hash": "12215980106572718650144777051877481057822548324721265424334793889372003974041571609564819474493729667304873179759197806663659014861713475611182232687734445"} | {"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_9255151015939268395854912 | 9255151015939268395854912123174686004773495103689756280307311652239275123196970978662826328359936484576003294317608301394594701349586627126683053278332381 | 2025-04-16T21:23:51 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -86.430586 | null | null | null | null | CO_1214794762278071589891606 | 12147947622780715898916066680458895849767079453694292677690787259626122539700385329311949670818230330334586940984880979940871758721228675096344060876331599 | 6206233798200060699827801546712166209685092366415390548289770021680381280458303439800576184454492795975002531365896455289921179364105327004884555764617916 | [
[
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
] | CHCo11Cu8Fe17Mo13Ni15O | CCo11Cu8Fe17HMo13Ni15O | A17B15C13D11E8FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.16417910447761194,
0.11940298507462686,
0.2537313432835821,
0.014925373134328358,
0.19402985074626866,
0.22388059701492538,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_146"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/6447/MD_1060612162696070341606447.json | null | {"energy": -106.79480578611286, "id": "MD_1060612162696070341606447", "hash": "10606121626960703416064474552081007412580923131799925316287807179992025684398487364071469831941737019702635273339460802939191828160453249954061659194544971"} | {"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_9257405062438533919179407 | 9257405062438533919179407133616523939515611223666848567156954400179310181542404717324416987769751397417151969372528153443179221954590036593391759244672211 | 2025-04-16T20:17:40 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -111.449477 | null | null | null | null | CO_4686871084440940529866190 | 4686871084440940529866190981467391801860217088025865389497339054557032888510597138594216677856982301973142403375878234818192509873807659535247593684065183 | 9266526518726113851621245927537199963755761798677010622755850888168926613398788419952697025081959245058604758734170337033090922282436161140569484156165422 | [
[
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
] | CHCo11Cu8Fe17Mo13Ni15O | CCo11Cu8Fe17HMo13Ni15O | A17B15C13D11E8FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.16417910447761194,
0.11940298507462686,
0.2537313432835821,
0.014925373134328358,
0.19402985074626866,
0.22388059701492538,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_138"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/5792/MD_9005870819602424844405792.json | null | {"energy": -106.79480578611286, "id": "MD_9005870819602424844405792", "hash": "9005870819602424844405792874267824757407971939243501141911429201629765421846153817054740164725549229355389683817440427533099544978638846941630685412961143"} | {"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_2909226654106259854986828 | 2909226654106259854986828721051764103472030579439074601158306481972804561540300339102621388301699574579555542499535676420846628904875078389239217051337517 | 2025-04-17T18:16:17 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -100.230392 | null | null | null | null | CO_8774598738900954561375401 | 8774598738900954561375401560194606646106779779941954948156243519907062764276910314183785570095147105307809480138648854903864377451036758342030358698298741 | 8704918574970869443653954723893851879151087480048579972946838043973270080044827946827186745549413317403890467461294361778639700788652114036306448275224335 | [
[
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
] | CHCo13Cu13Fe14Mo13Ni11O | CCo13Cu13Fe14HMo13Ni11O | A14B13C13D13E11FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.19402985074626866,
0.19402985074626866,
0.208955223880597,
0.014925373134328358,
0.19402985074626866,
0.16417910447761194,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_180"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/1895/MD_6496902168694045259421895.json | null | {"energy": -106.79480578611286, "id": "MD_6496902168694045259421895", "hash": "6496902168694045259421895184391448865967405440767405314065820194152418232411667685899335894418331037469412522767714263001487100544865094536542948489016512"} | {"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_2934208105490564164218811 | 2934208105490564164218811830900808754925634438257805244915912074233509024841242420919834689382889574048363759730109134934090745243046300879791016182748202 | 2025-04-16T17:43:28 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -93.781276 | null | null | null | null | CO_1226038136688417967806148 | 12260381366884179678061482567739432115415958663334465470041154886206845136354430522618623039018795850248681180713627608864577281601131853259750312643755350 | 5254197978428996966685123301317112044884678342703926506958154264329625278917701512673094196900077983581925746927113592570652995551123408615873540108099843 | [
[
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
] | CHCo17Cu8Fe13Mo16Ni10O | CCo17Cu8Fe13HMo16Ni10O | A17B16C13D10E8FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.2537313432835821,
0.11940298507462686,
0.19402985074626866,
0.014925373134328358,
0.23880597014925373,
0.14925373134328357,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_106"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/9458/MD_6520231361970110975579458.json | null | {"energy": -106.79480578611286, "id": "MD_6520231361970110975579458", "hash": "6520231361970110975579458915632609175763416159569597162856034898523646733405863329260557129439406596543207813630599447348034598773249540048333366733308921"} | {"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_9474009684821353963365366 | 9474009684821353963365366121822783098622909040327550937405177543077670185822632478055470627685332904079122099057754483421283877048580773586471334340124551 | 2025-04-16T21:23:51 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -99.982425 | null | null | null | null | CO_2207547933900147968391631 | 2207547933900147968391631483567541333697472006301475385811039535424399192036033919016312865274191670529966075294605623998056775073881997172400623323124015 | 352750250542060102104568014006276936924659762593005572537908272073545022282048989631308245981132628454618723822739984339316673314042397250233249455001351 | [
[
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
] | CHCo17Cu8Fe13Mo16Ni10O | CCo17Cu8Fe13HMo16Ni10O | A17B16C13D10E8FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.2537313432835821,
0.11940298507462686,
0.19402985074626866,
0.014925373134328358,
0.23880597014925373,
0.14925373134328357,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_86"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/9245/MD_7654817463776611516349245.json | null | {"energy": -106.79480578611286, "id": "MD_7654817463776611516349245", "hash": "7654817463776611516349245162358971056619189473793614860621751425711106861339831200959571175426363543284482746957922908007518391823606024300361461513486761"} | {"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_2953704489992745179582603 | 2953704489992745179582603396578536034785848122890616717580813174741962361716394492235025360079052896363542071752409910834569556407546980978761426480061023 | 2025-04-16T15:44:22 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -103.099657 | null | null | null | null | CO_2887865373468782344590351 | 288786537346878234459035162807411492972972484337907705263354821636273881998023017772896367608137728458250932374531152530770501514376370719297839865653004 | 6901136017707715972915038285399224758865815026742395051043781419607771069254683172241761686468689039701988149954632072426450905423570519197800598783871684 | [
[
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
] | CHCo13Cu13Fe14Mo13Ni11O | CCo13Cu13Fe14HMo13Ni11O | A14B13C13D13E11FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.19402985074626866,
0.19402985074626866,
0.208955223880597,
0.014925373134328358,
0.19402985074626866,
0.16417910447761194,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_170"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/8044/MD_1069623675096374840718044.json | null | {"energy": -106.79480578611286, "id": "MD_1069623675096374840718044", "hash": "10696236750963748407180444221725265793787907266051354205024478452333195010438716722522596359900384532731801810133115392660461445163462441297544111667321480"} | {"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_9512896821200800152155880 | 9512896821200800152155880527407617806511715405816037770238388406841235260896949844504158805425479644149874339936310350507176178530183536823644846646481795 | 2025-04-16T18:26:51 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -93.396524 | null | null | null | null | CO_8641076631999248502573637 | 8641076631999248502573637273911798390004493666831519649592667977364737072809878062600538453943668329408277934887010698709065099666967100230384421373050937 | 2412902837552092057898561340301296773397170623145449187109522059243095313623767864512506216061922727805042875553417039409884376813209254237671829713475174 | [
[
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
] | CHCo15Cu12Fe13Mo12Ni12O | CCo15Cu12Fe13HMo12Ni12O | A15B13C12D12E12FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.22388059701492538,
0.1791044776119403,
0.19402985074626866,
0.014925373134328358,
0.1791044776119403,
0.1791044776119403,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_48"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/2204/MD_5496084394220474289182204.json | null | {"energy": -106.79480578611286, "id": "MD_5496084394220474289182204", "hash": "5496084394220474289182204335035394910899740568977519560995725816821178330578584909838384223939985882247104955529566496644137765843809812662531756515792941"} | {"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_2992673749515456852137252 | 299267374951545685213725267136836505840678748319043282911772334256379086261517133679630782980959706611533595557645695325019088076430923917373430864273581 | 2025-04-16T17:31:19 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -100.544179 | null | null | null | null | CO_8191505562869572334379466 | 8191505562869572334379466300282228868643505655360031233986718770490341193587684609483060287703549601895909994302498099411745099444919644616498415696338665 | 590405939855975686055500533989067196924461036516691690314557992413567152218056844332311350747110705562553447092168474871561937290132533979903765249927660 | [
[
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
] | CHCo17Cu8Fe13Mo16Ni10O | CCo17Cu8Fe13HMo16Ni10O | A17B16C13D10E8FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.2537313432835821,
0.11940298507462686,
0.19402985074626866,
0.014925373134328358,
0.23880597014925373,
0.14925373134328357,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_113"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/8806/MD_9552974332411603175958806.json | null | {"energy": -106.79480578611286, "id": "MD_9552974332411603175958806", "hash": "9552974332411603175958806860744133974167962710897744854675498875838938810710960583394049178383283783876073899987963644527601717062489810050901475818640547"} | {"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_9518140842508102366756935 | 9518140842508102366756935740453238914414721924307322692130554170929537985384771090163096218699087423856612490518102057679190854183954922133271300833700396 | 2025-04-16T21:44:51 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -100.318465 | null | null | null | null | CO_1201954954026411751463689 | 12019549540264117514636891582741317716270010227446495133107425098456697870130552101563633736328625754646322133390973059795647329113588954501681739000605446 | 790118273947947973609557860113948139751555794219060549471149619549123527345764382750556714368511991566575883075906691738376887205958952937291842193837668 | [
[
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
] | CHCo11Cu8Fe17Mo13Ni15O | CCo11Cu8Fe17HMo13Ni15O | A17B15C13D11E8FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.16417910447761194,
0.11940298507462686,
0.2537313432835821,
0.014925373134328358,
0.19402985074626866,
0.22388059701492538,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_165"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/7013/MD_3631274728051914855917013.json | null | {"energy": -106.79480578611286, "id": "MD_3631274728051914855917013", "hash": "3631274728051914855917013676919448920514756121353780152474628652282859825137887660109233722893435135445199938662882171333599897267108623475838345572275283"} | {"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_2993352677699672006561693 | 2993352677699672006561693747098580656078141471465682156135690520477916340378207550462251915476417984970431471176781720200752475090513800877023235955261007 | 2025-04-16T18:29:13 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -107.430165 | null | null | null | null | CO_7122366747237543024453429 | 7122366747237543024453429572552047102687480426190453371790998531543647704600146771296874448793528141712808949007617139952916707348124553171810142778834499 | 11597741977926910813947541792277533683115376986598750720250816860520371209576996630167572772818476106860914932320773969114946947536262613479246965322317160 | [
[
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
] | CHCo13Cu13Fe14Mo13Ni11O | CCo13Cu13Fe14HMo13Ni11O | A14B13C13D13E11FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.19402985074626866,
0.19402985074626866,
0.208955223880597,
0.014925373134328358,
0.19402985074626866,
0.16417910447761194,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_173"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/7390/MD_1194178747269693338807390.json | null | {"energy": -106.79480578611286, "id": "MD_1194178747269693338807390", "hash": "11941787472696933388073904878544692984888130196546590522150821658906188078588130361415876139223836919726639243632820311686198699721665772572841645681456171"} | {"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_3009496432357157818223400 | 3009496432357157818223400011626912383957310597922184724494023538666189971040282660514032039403052653338502379088604204381396772509465204801289745843381711 | 2025-04-16T20:28:34 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -104.603577 | null | null | null | null | CO_9532022831969988167561364 | 9532022831969988167561364186404418322820069342606367908730668041206044410057668608279062673390236362112391862278993636597933507127898606373472856379287299 | 3262162896420431456170189968845011359573730376377199531565295769157955273086957458026441762092347500498235098614313779129029991173837619994342539124274457 | [
[
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
] | CHCo15Cu12Fe13Mo12Ni12O | CCo15Cu12Fe13HMo12Ni12O | A15B13C12D12E12FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.22388059701492538,
0.1791044776119403,
0.19402985074626866,
0.014925373134328358,
0.1791044776119403,
0.1791044776119403,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_2"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/5654/MD_6118927314553682022515654.json | null | {"energy": -106.79480578611286, "id": "MD_6118927314553682022515654", "hash": "6118927314553682022515654678971643149842754772848356368516524677071521219108544417655700612571945325383728513929769276509692697504502183227274388235620102"} | {"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_3018446160435732660376037 | 3018446160435732660376037097859355919062561101710323820139511123178765151370629560374818529689427202082805839759653398857009921159020565408627360016891240 | 2025-04-16T17:31:19 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -92.867322 | null | null | null | null | CO_7385359989281716752638676 | 738535998928171675263867691020711850435974447959900676620631374741968318541227350511431930646257648801854273849265034267428938954748822821159210148584342 | 3868208087917559524324880787802562229808076225753769225561585976194570536535987463768305499651051345144983248989797470654852145155161895637482538185671025 | [
[
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
] | CHCo15Cu12Fe13Mo12Ni12O | CCo15Cu12Fe13HMo12Ni12O | A15B13C12D12E12FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.22388059701492538,
0.1791044776119403,
0.19402985074626866,
0.014925373134328358,
0.1791044776119403,
0.1791044776119403,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_22"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/1881/MD_1171321715304170446641881.json | null | {"energy": -106.79480578611286, "id": "MD_1171321715304170446641881", "hash": "11713217153041704466418816754667201367384587244118702427355325861070556683590871038580168463148570502266908178285533854159061775252821303031228056751003866"} | {"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_9534689328901191938457928 | 9534689328901191938457928074484416375442505896946226413641924033228889662265642661693293126169269446986413123971778779099719524679400488216727944210919854 | 2025-04-16T16:26:36 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -92.041352 | null | null | null | null | CO_4460371304276491580287384 | 4460371304276491580287384533232831319245804528964092756694523128496316194128585485858500405546991634172407788644025740265549694589337814975956322984386266 | 9170543673615400866248830597846468004976270947356562373279366907107414327078403987832107168435020935053732241168616104237772855052278832434835640138478437 | [
[
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
] | CHCo14Cu14Fe16Mo14Ni6O | CCo14Cu14Fe16HMo14Ni6O | A16B14C14D14E6FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.208955223880597,
0.208955223880597,
0.23880597014925373,
0.014925373134328358,
0.208955223880597,
0.08955223880597014,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_82"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/4483/MD_1759795341843589077644483.json | null | {"energy": -106.79480578611286, "id": "MD_1759795341843589077644483", "hash": "1759795341843589077644483220773052262488324449230698973639223180030619544746083357270988555494290054914867719867719389965109698564731880638947649230175940"} | {"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_9613137832949654223482416 | 9613137832949654223482416980503935382440566596256802410834224092558793270883267142195447575701423828083615602401254138099927526195568499738920927751189689 | 2025-04-16T18:32:22 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -87.013376 | null | null | null | null | CO_2058643412362795902140465 | 2058643412362795902140465862289414507214312284714742881968264465323292992593769904018343869052980257170583780262712587696144195715886943371126653184157919 | 5968695476951645403211385512993135725193170761151485527869718955242862676959286659300759109398261481901458396442513168212406206940029637898363100070056059 | [
[
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
] | CHCo15Cu12Fe13Mo12Ni12O | CCo15Cu12Fe13HMo12Ni12O | A15B13C12D12E12FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.22388059701492538,
0.1791044776119403,
0.19402985074626866,
0.014925373134328358,
0.1791044776119403,
0.1791044776119403,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_25"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/6105/MD_4680597523901683514416105.json | null | {"energy": -106.79480578611286, "id": "MD_4680597523901683514416105", "hash": "4680597523901683514416105047700385652857250982449107136625092907142313940168632278388292981596042618589219594494859154705802617088311593037688623182677399"} | {"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_9645947562824467987952224 | 9645947562824467987952224696193410027387911732928391800974890729413594026390709751732958756380110618637465459126964016546313313173265308957607618072865911 | 2025-04-16T21:22:14 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -90.492876 | null | null | null | null | CO_4630393610197904339882834 | 4630393610197904339882834940477921643962160563959939645574485971889252388022594921440468262655239264955298797357708032714874410098872138357163961949311619 | 11989510079548555673094903147791598005326276335853820966865770476015361228455641179851591836696670147129752456827466866523302555697093232345534542768858348 | [
[
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
] | CHCo17Cu8Fe13Mo16Ni10O | CCo17Cu8Fe13HMo16Ni10O | A17B16C13D10E8FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.2537313432835821,
0.11940298507462686,
0.19402985074626866,
0.014925373134328358,
0.23880597014925373,
0.14925373134328357,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_99"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/5179/MD_1112753350560639691815179.json | null | {"energy": -106.79480578611286, "id": "MD_1112753350560639691815179", "hash": "11127533505606396918151795149877564006271294048058191340976894468097205152106379212899678335149807049551352720945475999633489656465475210805868080938724057"} | {"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_3155106533918005331153984 | 3155106533918005331153984829837117364616022981283278854780075148516358759778332190499773883397246857107513321842613571928890144707004109881512689638643954 | 2025-04-16T18:43:44 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -93.853113 | null | null | null | null | CO_5133090508935805419262857 | 5133090508935805419262857613901190791351087071213178520775059671443262267099362836375613308187776940323802819821706662631135174684889724495135035695420864 | 2897386734208526379112817812791115203415985034634843312447728001924138584155427642558802514872789278625367911223177941791520131929663707070031955907868225 | [
[
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
] | CHCo15Cu12Fe13Mo12Ni12O | CCo15Cu12Fe13HMo12Ni12O | A15B13C12D12E12FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.22388059701492538,
0.1791044776119403,
0.19402985074626866,
0.014925373134328358,
0.1791044776119403,
0.1791044776119403,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_21"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/4007/MD_8422516025570109564204007.json | null | {"energy": -106.79480578611286, "id": "MD_8422516025570109564204007", "hash": "8422516025570109564204007457866027994095246968228313250135297810191901699340070139528329613711701031306992572777388883431749470737685722697852198639687721"} | {"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_9736088860903360353630272 | 9736088860903360353630272445974782631943262735508617471861993716481899811598367355685979381671194513287151536800072164821264591793702398911770501767550995 | 2025-04-16T20:44:25 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -95.844607 | null | null | null | null | CO_7602274164836890565693007 | 7602274164836890565693007964502843518548675108170909881791290912208697238384002153292976949382743565235532491678377539394763686693217088886831919852183573 | 10879077402334071902509127431329009048753668497478002066810572933991154722631503007835527853238208208188610147585933455445185709044435512201240157506385164 | [
[
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
] | CHCo14Cu14Fe16Mo14Ni6O | CCo14Cu14Fe16HMo14Ni6O | A16B14C14D14E6FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.208955223880597,
0.208955223880597,
0.23880597014925373,
0.014925373134328358,
0.208955223880597,
0.08955223880597014,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_68"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/4774/MD_1240073280371954282174774.json | null | {"energy": -106.79480578611286, "id": "MD_1240073280371954282174774", "hash": "12400732803719542821747747654754588534910385189779038083794053616634808336256443377974424948090468998142290285702151040206217303090256766388155294983948955"} | {"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_9766372789536015100078880 | 9766372789536015100078880626098188434208801021177577864837029304686568354214705337851190842785468424724163607504142817591568063282958170131754268632257824 | 2025-04-16T16:47:36 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -107.756659 | null | null | null | null | CO_1011525752502996257921387 | 10115257525029962579213876879414633936227136776805356913347896110375892668056030989827032780113510174875308160039481162584758172309658854217822962121200729 | 13309832412739417242224096739227034918781739061316087481386109658286478653243457070802445015499663011694770625209806553574499735715351872482930817829471292 | [
[
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
] | CHCo13Cu13Fe14Mo13Ni11O | CCo13Cu13Fe14HMo13Ni11O | A14B13C13D13E11FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.19402985074626866,
0.19402985074626866,
0.208955223880597,
0.014925373134328358,
0.19402985074626866,
0.16417910447761194,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_166"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/2878/MD_5513607849736148536572878.json | null | {"energy": -106.79480578611286, "id": "MD_5513607849736148536572878", "hash": "5513607849736148536572878136979961041074573715400305250909354476919570689906618805140696416718783578529377618851957122369044271940313212143529219348397779"} | {"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_3813313704029568535299345 | 3813313704029568535299345740584632609796669035678434786793315721899672742734367421185738360014610840855878180008983764993242182093580509299637132621758582 | 2025-04-17T18:48:22 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -109.740055 | null | null | null | null | CO_6098413060634203019985767 | 6098413060634203019985767736958052025215143660236604259713343386054964065396678808525066824167289406664903474933644603802881449635912359264070499488846952 | 908651236526291364393303544302507485995908138515493340123382000153938624121624178677494822223767279511267858392632139689630165754201995298668938119238361 | [
[
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
] | CHCo15Cu12Fe13Mo12Ni12O | CCo15Cu12Fe13HMo12Ni12O | A15B13C12D12E12FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.22388059701492538,
0.1791044776119403,
0.19402985074626866,
0.014925373134328358,
0.1791044776119403,
0.1791044776119403,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_39"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/9095/MD_5786738599337060783579095.json | null | {"energy": -106.79480578611286, "id": "MD_5786738599337060783579095", "hash": "5786738599337060783579095552850227054374626988938471717302847356874557050783325525786869436961479189271800279071442901181010885569826158404573881308824840"} | {"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_9794898002962429297269105 | 9794898002962429297269105729205119654693730456038903348871766383730397799457918607220900054903603118733764952002885366663342205508763916284607178042717591 | 2025-04-16T17:10:51 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -86.102166 | null | null | null | null | CO_1283068235273637305209775 | 12830682352736373052097752310304855857616744559703718648384158101333226466685770483922118161515575888879531450190399596073643452863123863794456319326029747 | 9686457753549204148030054587814522937413356482186371689119238860149822926643367330499670439145364679981814404304663264808566883369195803115799768719298189 | [
[
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
] | CHCo11Cu8Fe17Mo13Ni15O | CCo11Cu8Fe17HMo13Ni15O | A17B15C13D11E8FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.16417910447761194,
0.11940298507462686,
0.2537313432835821,
0.014925373134328358,
0.19402985074626866,
0.22388059701492538,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_150"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/7862/MD_4897440571826591161177862.json | null | {"energy": -106.79480578611286, "id": "MD_4897440571826591161177862", "hash": "489744057182659116117786282716260352493730134237600301486571536102276096662765667784034355047501312650223422863341807547237513868923424341073880854523111"} | {"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_3845284901452540163396467 | 3845284901452540163396467590082779411419871518624949107952594009495415638259583354454545969719628758858120707527817850852208357254478928397389373507526094 | 2025-04-16T16:51:20 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -77.083717 | null | null | null | null | CO_8748176649649629572211257 | 8748176649649629572211257302504294880158509316170845635895269271534305312664586042482609369127607397329063276016190495139628186695072945398386715239825725 | 1408861275350849339503740521220360049045255608364429767983941739380455651975067140403872091010682857413690125979591016399319620803970715708636087416274296 | [
[
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
] | CHCo13Cu13Fe14Mo13Ni11O | CCo13Cu13Fe14HMo13Ni11O | A14B13C13D13E11FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.19402985074626866,
0.19402985074626866,
0.208955223880597,
0.014925373134328358,
0.19402985074626866,
0.16417910447761194,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_190"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/3171/MD_4459069655396763305583171.json | null | {"energy": -106.79480578611286, "id": "MD_4459069655396763305583171", "hash": "4459069655396763305583171834824827927739568313860426614538175495887332703207515490520033338092858958793799475493509960971705128329364895045612001000060372"} | {"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_9835768247838200645401313 | 9835768247838200645401313038282378490077655082165711997686208026203570116481591391263619582179134995705162277632521609172274068501243889077510108385863109 | 2025-04-16T21:43:25 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -88.052302 | null | null | null | null | CO_5481951766986888510278160 | 5481951766986888510278160034006681731282725376714782161176627816625803035590886560578270478667981196498823285260015923793883699389655457579493900649923314 | 8727510839078432639116731334258790969763338767466549193735366509303907026093752751359910509569824690699393325988858372836338842474121019944550803422687459 | [
[
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
] | CHCo13Cu13Fe14Mo13Ni11O | CCo13Cu13Fe14HMo13Ni11O | A14B13C13D13E11FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.19402985074626866,
0.19402985074626866,
0.208955223880597,
0.014925373134328358,
0.19402985074626866,
0.16417910447761194,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_188"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/6335/MD_8111235062860452685406335.json | null | {"energy": -106.79480578611286, "id": "MD_8111235062860452685406335", "hash": "8111235062860452685406335897174825214193365373310964559112687087297127294209953312840185272117800787473141171627147616556794013060150121563866415333547493"} | {"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_9836722494215452557719203 | 9836722494215452557719203880014492370780938003810657045516928537724337936124420114101503788555087881653413866670381054040033123778514051825286404869744289 | 2025-04-16T20:15:53 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -87.962142 | null | null | null | null | CO_3120738186065389356543775 | 3120738186065389356543775729669433776173512954069495338681478064371352864984188586179311979673630405722487337096733236086545383572845783190517461549474553 | 2443304718615314299498853005551729898167917290733094752339177464790827580187574909931905659441929144387185241554973027983269309065066020295706269473438436 | [
[
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
] | CHCo17Cu8Fe13Mo16Ni10O | CCo17Cu8Fe13HMo16Ni10O | A17B16C13D10E8FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.2537313432835821,
0.11940298507462686,
0.19402985074626866,
0.014925373134328358,
0.23880597014925373,
0.14925373134328357,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_87"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/1355/MD_1314855428446034056641355.json | null | {"energy": -106.79480578611286, "id": "MD_1314855428446034056641355", "hash": "13148554284460340566413559891194150310316724680243464837772408910141265006450388028239843665918479285782744945145034393186080985484207948274838380474214821"} | {"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_3849154263253232697508641 | 3849154263253232697508641931411357464640492695059992034307089321892386467953625960273631405639549816718077957716204988717850206848590539386406036454327335 | 2025-04-16T15:09:29 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -107.619105 | null | null | null | null | CO_7670820911813540699285883 | 7670820911813540699285883704327880210779689303414341586159746819558421919429112974485421052208089133929602693042599181614315345607598545806562656862406244 | 10404898863219778356229140842486485391775926952874186345723606820292122257829752671626716260938995620218991863055630826341242211643846476367084867434830773 | [
[
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
] | CHCo15Cu12Fe13Mo12Ni12O | CCo15Cu12Fe13HMo12Ni12O | A15B13C12D12E12FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.22388059701492538,
0.1791044776119403,
0.19402985074626866,
0.014925373134328358,
0.1791044776119403,
0.1791044776119403,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_13"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/9891/MD_7718283566378302139549891.json | null | {"energy": -106.79480578611286, "id": "MD_7718283566378302139549891", "hash": "77182835663783021395498911662739713887010061200511819212632798393677459216367106567391786966575500409522736002579323750627922661451381478492338007952340"} | {"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_9848352204501367009175125 | 9848352204501367009175125355876723708506650888552990343264592624994379126418052721999013580596389688616589069967589703480410405875422223389307797354400767 | 2025-04-16T20:09:34 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -108.743802 | null | null | null | null | CO_2170461140533861883319441 | 2170461140533861883319441213271402482685899570848260633886881775026807162120613367687957025507822638536330046871271153770728193005537029790774871829190877 | 3423896500465226783308543822560649727199702369064853756570322714857105287148226130951843618030161213508601572142349867250235604996890344864443953125152387 | [
[
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
] | CHCo13Cu13Fe14Mo13Ni11O | CCo13Cu13Fe14HMo13Ni11O | A14B13C13D13E11FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.19402985074626866,
0.19402985074626866,
0.208955223880597,
0.014925373134328358,
0.19402985074626866,
0.16417910447761194,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_169"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/2619/MD_6183868079833104135672619.json | null | {"energy": -106.79480578611286, "id": "MD_6183868079833104135672619", "hash": "6183868079833104135672619840602055422597322717945467156230879510528819470082416888341079454624266759281921158897388386119270310261649333453618259129709565"} | {"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_3909656641686286970132721 | 3909656641686286970132721205251007202248581845599514768063496096058092093957573382496256662813118033236656739857261499111754854419008842752856722216361839 | 2025-04-16T15:42:55 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -86.911058 | null | null | null | null | CO_4503177286647899727579605 | 4503177286647899727579605531359660705695085651652217499245981804720615171520504394602868464750647612223028983617241225717244949272328107199458133339103504 | 4777770405082490853717716709611875665308101599786358310052435134729517867092453601153350404190916830376792666159854884020876808404906372285413663893912194 | [
[
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
] | CHCo11Cu8Fe17Mo13Ni15O | CCo11Cu8Fe17HMo13Ni15O | A17B15C13D11E8FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.16417910447761194,
0.11940298507462686,
0.2537313432835821,
0.014925373134328358,
0.19402985074626866,
0.22388059701492538,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_144"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/6294/MD_1037421947315825273536294.json | null | {"energy": -106.79480578611286, "id": "MD_1037421947315825273536294", "hash": "10374219473158252735362945306638891805357555237900389099932947008609250738201963614960023638953450376140847470474566869323380304218568043923789245733000212"} | {"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_3920249045950570009094006 | 3920249045950570009094006302807550820231400759964998824346054945318534784722552439268538052936973699904529922413902253789048083257659526614778689023392434 | 2025-04-16T16:29:37 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -40.217794 | null | null | null | null | CO_6931017350704333387294279 | 6931017350704333387294279823946473703039743509383825528841474021076008397883749621851975699122469387381726962706923832068514401039281589391316546731215289 | 12610907899401238100942104973238490445655386189176070286545710818164693737477530401938043415666112314001104970280536531018322308364219214197181304079392103 | [
[
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
] | CHCo13Cu13Fe14Mo13Ni11O | CCo13Cu13Fe14HMo13Ni11O | A14B13C13D13E11FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.19402985074626866,
0.19402985074626866,
0.208955223880597,
0.014925373134328358,
0.19402985074626866,
0.16417910447761194,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_192"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/1911/MD_4409441678624731699901911.json | null | {"energy": -106.79480578611286, "id": "MD_4409441678624731699901911", "hash": "4409441678624731699901911232031372131661884983771960480543531191319899644804450472574489223829344068992834548973735097152582772590933387382456926540867238"} | {"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_3940206854305603745341342 | 3940206854305603745341342986319244510228622526513864493063222168277714045861715374932161873797689767067379191094815867218969631989562914104364593830217323 | 2025-04-16T20:25:42 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -69.031292 | null | null | null | null | CO_2752566495812910772722682 | 2752566495812910772722682927185793376002189381575760827031542553287578373947959322961732485502216205085499309263731520292262232537111980782876252099805119 | 8830843244871372078518428626386678269722619359936505663121690184759523322389127609835940258623333021906834251228293304424737033818970309684280821489964141 | [
[
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
] | CHCo13Cu13Fe14Mo13Ni11O | CCo13Cu13Fe14HMo13Ni11O | A14B13C13D13E11FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.19402985074626866,
0.19402985074626866,
0.208955223880597,
0.014925373134328358,
0.19402985074626866,
0.16417910447761194,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_199"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/9985/MD_4820856278758664945949985.json | null | {"energy": -106.79480578611286, "id": "MD_4820856278758664945949985", "hash": "4820856278758664945949985035269231276613839124222709001410733318027790407721386157208190406032200379249050617483504201116949566949921717727593635764402905"} | {"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_9911536030031034978981622 | 9911536030031034978981622867445683986404711902337809502806218447918702378660904723064281963916024875617185722652626593898506734148566694513287303605284605 | 2025-04-16T21:51:00 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -63.161163 | null | null | null | null | CO_7412128685866517346112682 | 741212868586651734611268233965021539675916826452665257145307283263702522831897754210860165801045913279561162234053719114834349721626024444001296353686619 | 7943890250058295939108579912235358527240874031070022452656476414970275501090048097580963614585904686004981865602248193950486152511694967257583349715737039 | [
[
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
] | CHCo13Cu13Fe14Mo13Ni11O | CCo13Cu13Fe14HMo13Ni11O | A14B13C13D13E11FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.19402985074626866,
0.19402985074626866,
0.208955223880597,
0.014925373134328358,
0.19402985074626866,
0.16417910447761194,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_197"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/3133/MD_2379141225592309020163133.json | null | {"energy": -106.79480578611286, "id": "MD_2379141225592309020163133", "hash": "2379141225592309020163133649645326374128086516053847546367069212984850752897361154843160638306134716618197752452965859372355384709253270035442845184747133"} | {"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_3199197141263900715484659 | 3199197141263900715484659115456575583204272885657826786922139260544055943237243715278920302586473571861836528613835170241575693467571321349936688550994045 | 2025-04-16T18:43:13 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -48.91181 | null | null | null | null | CO_2008139520591613002796409 | 2008139520591613002796409854442334532521446968520694445340936125883474582251292325189691134200230746135190886896104343136285776837087531997437209110468008 | 7417814697750365169943092919068082876090005299055738380142949942758450980588821154760504146757478911943845226612434879786449133187581029452296860956301155 | [
[
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
] | CHCo11Cu8Fe17Mo13Ni15O | CCo11Cu8Fe17HMo13Ni15O | A17B15C13D11E8FGH | [
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] | [
0.014925373134328358,
0.16417910447761194,
0.11940298507462686,
0.2537313432835821,
0.014925373134328358,
0.19402985074626866,
0.22388059701492538,
0.014925373134328358
] | [
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,
... | 67 | 8 | 0 | [
0,
0,
0
] | [
"AGRA_CHO_140"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/9542/MD_3101112304001221213199542.json | null | {"energy": -106.79480578611286, "id": "MD_3101112304001221213199542", "hash": "3101112304001221213199542325925508614576080087887379102754250135576743314264772829730169313543439629183153120260209155575093648481202075598648676667767470"} | {"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.