JARVIS -- ColabFit
Collection
Datasets from JARVIS in ColabFit format • 33 items • Updated
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_1014327466741468478518837 | 10143274667414684785188376561924147893253554413197577163289405506090971053010849329227756104785076229537794548163229159825248108591611677105238921632414599 | 2025-04-16T16:20:59 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -49.428711 | null | null | null | null | CO_7914263383853250111609138 | 7914263383853250111609138298611426470245440866064903881048895123880866602526918772823166412693686238326736384500124986492068770397640625413780566412987359 | 7310547789989111977098906984934536237768286042646938459744192295744863343391315622551369276884197474056567681714556552434133323483324740646926619857034434 | [
[
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_209"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/1169/MD_1159033909035025546501169.json | null | {"energy": -106.79480578611286, "id": "MD_1159033909035025546501169", "hash": "11590339090350255465011696151388257986000361941726087490970242687914376194896323577787875234482012956871333141506404736209971738605715895455870170548507089"} | {"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": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221827414012148640702572281911852795733632260071725", "id": "MD_9329459960225223167010149"} |
PO_4490899281617031772761419 | 4490899281617031772761419703100876664708244816810675730335888106929960729067576624588246698643166668259682159255918362500187428386818360819471360464422974 | 2025-04-16T17:54:52 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -99.780602 | null | null | null | null | CO_9271289880907987692679667 | 9271289880907987692679667060404704944729166551359915534914232214266564617045781461458384398152475283554146991218265151885647339675206389062779512402743281 | 8676507021283292279619561547197295117490500527733833600897140228122465403751009222947774704387760529241381497298328147254264014124857983613265584302564397 | [
[
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_164"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/9069/MD_9418349743667101958339069.json | null | {"energy": -106.79480578611286, "id": "MD_9418349743667101958339069", "hash": "9418349743667101958339069917199524896968498523177710162158366417905543380887198099555691823055646993234427822888646039536266422583165245548454678664212540"} | {"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": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221827414012148640702572281911852795733632260071725", "id": "MD_9329459960225223167010149"} |
PO_1052734958372378763546929 | 10527349583723787635469299534968010402097340009687972441347611966300983870424456849452630212002487808521213058052470894845813534446714827413254005660142143 | 2025-04-16T21:43:25 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -96.986705 | null | null | null | null | CO_2454243450031795629663566 | 2454243450031795629663566086186348513561607653736350849364012964610224359539963465779264100028221465976455522870974873541259050220292716841291661986221804 | 853726368075777832460585587766072828948092618921580104044455302758708722878795476795775391134138994267718019668154656528775991327670075391123028892041031 | [
[
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_215"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/1887/MD_1740888770909705120381887.json | null | {"energy": -106.79480578611286, "id": "MD_1740888770909705120381887", "hash": "1740888770909705120381887161337560680724031547158217125108898298701684649879197083949332707218456400909304763369779978560920178690018648547706392559048195"} | {"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": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221827414012148640702572281911852795733632260071725", "id": "MD_9329459960225223167010149"} |
PO_1050643330997977007605127 | 10506433309979770076051273150455402414046529879118082418034751080735257876836303330117985148467537000680940143462153945225337113844550372053016392472772326 | 2025-04-16T20:35:09 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -86.797161 | null | null | null | null | CO_1048979750684920004143034 | 10489797506849200041430340381191598545771533318590286404640818758582916981976039566949322310287818974207589344450041532854191901186254026870694032164188314 | 7386061588394315196290842191514628486483911445609286155180998861420013675942412204676292515413851328772510802251479044394558862756628307732880901176717275 | [
[
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_38"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/9930/MD_1601427746291378762809930.json | null | {"energy": -106.79480578611286, "id": "MD_1601427746291378762809930", "hash": "1601427746291378762809930643829513245566435892603888092212781575068478860195589840872215633712016446905027090840270944202064606989741331843996597196854504"} | {"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": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221827414012148640702572281911852795733632260071725", "id": "MD_9329459960225223167010149"} |
PO_4564785424157187141231263 | 4564785424157187141231263802941503195862877654121860293462054283440986407381151760476754574201469013571080772057769056841767480790888380990754021980649336 | 2025-04-16T17:41:29 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -101.125293 | null | null | null | null | CO_1090328292968101509364342 | 10903282929681015093643422522768699683303973740579169626936767766934679883846335357497348563354624603307346455848744130278198321015998681444591175275744590 | 862918780685213037817822355275013634767744794025938816822391652879667389299536657565040715849478251188915925810705657717292686750203277875790169629129048 | [
[
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_114"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/4233/MD_1260457822577988101614233.json | null | {"energy": -106.79480578611286, "id": "MD_1260457822577988101614233", "hash": "12604578225779881016142337383894174566055446301444589439662373971357644077812737025995208412279028602587901208778716636446184232769167833981638879703315525"} | {"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": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221827414012148640702572281911852795733632260071725", "id": "MD_9329459960225223167010149"} |
PO_1055967711399026711472630 | 10559677113990267114726301595301809714081923897016967459565920882350373239110201302349440393309880740738954150379260454686971115973575620529671200754685887 | 2025-04-17T17:45:49 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -141.007398 | null | null | null | null | CO_5171654027741919225054499 | 517165402774191922505449976762031625853816245644446571668626540192029544059858055343094561523042622683772137604385146250543346675800688718248294119673704 | 662702982683478119927945771823245528928936219540061254339600559007699409115365054873042788064649435929177096864098451507746101340871284377870758611637317 | [
[
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_70"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/9477/MD_7059920210072549455889477.json | null | {"energy": -106.79480578611286, "id": "MD_7059920210072549455889477", "hash": "7059920210072549455889477604101429379723731980749661677569358620169331109710265338680948473780660478699891617111968054863387091236743826287954712956560625"} | {"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": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221827414012148640702572281911852795733632260071725", "id": "MD_9329459960225223167010149"} |
PO_1017117782537667129910510 | 10171177825376671299105105400380375624113340947368472877504556051891590418714942339801472262590477637111240495702338366277864743534644756733615935213315456 | 2025-04-16T16:45:47 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -127.68951 | null | null | null | null | CO_1018816603801606543386016 | 10188166038016065433860160982247582341659666088349052588296413468149714067465705268975834627174684310993507103721757932794030900922072916328585455504098529 | 6172146161619782322108916615274733796855348438303330008750141368919311195212312431605800756966812912849185272041511859465627673188006237703443782875569560 | [
[
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_125"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/0209/MD_4803593463085118856550209.json | null | {"energy": -106.79480578611286, "id": "MD_4803593463085118856550209", "hash": "480359346308511885655020959332640643064924005858410606410747711387892178433056171276885041681480435977063520056220043602631104002078363701200339320545886"} | {"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": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221827414012148640702572281911852795733632260071725", "id": "MD_9329459960225223167010149"} |
PO_1058674587447657031325295 | 10586745874476570313252953580814039659282685309386555363722740709459144821791123361279328486271722127574795729217233099087636198794544183372391274555308338 | 2025-04-16T21:43:25 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -84.021901 | null | null | null | null | CO_8177616280823202025432937 | 8177616280823202025432937740773257237673371212076309307788742591564123287414132519495409356585820764064267418813396794992332467688531709561002681250419301 | 85228359909457571367218260908828911980004113955425232411978220566540393227300049107314372430830409512017939804397722446216268547700880321680323780631774 | [
[
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_97"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/3044/MD_6715119828967291062043044.json | null | {"energy": -106.79480578611286, "id": "MD_6715119828967291062043044", "hash": "6715119828967291062043044005803255582791259535237019072666865151063366939229903190014848474364868422552025928367807261434963355691439588450146261859422849"} | {"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": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221827414012148640702572281911852795733632260071725", "id": "MD_9329459960225223167010149"} |
PO_4627811075276942904823772 | 4627811075276942904823772114221191496926167718881728890487707756972687068728965093454275119005302612068315935002991354737289002067090339981344171741008828 | 2025-04-16T17:23:25 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -38.919976 | null | null | null | null | CO_4534554093210705528476373 | 4534554093210705528476373345058057313465979762061924284296417288183994555524802260956393440386080690095712238896707595736607131945315221465145128099628479 | 1166911942933311187815020084036551396391932695686752894623380165804579069948333229359550714371015071947376465759068692684474032867892165439150285705690341 | [
[
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_79"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/4937/MD_4672649400602211321654937.json | null | {"energy": -106.79480578611286, "id": "MD_4672649400602211321654937", "hash": "4672649400602211321654937688558361452704274476996221223679436992238386095157718318683870528327106075421397354465054984888062859699619779779251435990357846"} | {"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": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221827414012148640702572281911852795733632260071725", "id": "MD_9329459960225223167010149"} |
PO_4634461923947975408013256 | 4634461923947975408013256570953721445098825880029845365109054337216368222667922246727723844105775569027148747255757167549239299890038186637884174311451905 | 2025-04-17T17:35:57 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -81.697492 | null | null | null | null | CO_9360155388585884059282842 | 9360155388585884059282842837920260797770485767596919913454612767330757333304589138376767707778682415915517847977211338533516505498273172374280622141942139 | 9114012846083761638632854815774868371558872833120260873831231032479831038980522263748092839614506291129087541050538577705261723846475308667505042971102897 | [
[
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_80"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/1818/MD_3661945736782376825581818.json | null | {"energy": -106.79480578611286, "id": "MD_3661945736782376825581818", "hash": "3661945736782376825581818806883225547421230383629683004229755797223622801005118125147867491486123434521353138729311438255751716713930611621832979533748244"} | {"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": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221827414012148640702572281911852795733632260071725", "id": "MD_9329459960225223167010149"} |
PO_4718139097903141162349380 | 4718139097903141162349380271319187894726970690745788218075986999063350224621356316014113565097556342443762696424308676486152841946005079571165242738301066 | 2025-04-16T21:27:46 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -83.648398 | null | null | null | null | CO_7254641983498718709926730 | 7254641983498718709926730791288637571587595825238889868693172332986868788035809102435535057962735079139839061437430282913781459453277188384267337644222133 | 3743515950207728393197640649198592566219703575403404219511465881052645802032024288338592436912893373438993213324883848321680752511164871422705710397195616 | [
[
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_127"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/9232/MD_1023000573136425016459232.json | null | {"energy": -106.79480578611286, "id": "MD_1023000573136425016459232", "hash": "10230005731364250164592326128856392949914982881792878422789783860063673453276774183967575806086828634288597911689351970616564131077844158968899752300990415"} | {"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": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221827414012148640702572281911852795733632260071725", "id": "MD_9329459960225223167010149"} |
PO_4789739232876065353211146 | 4789739232876065353211146397861678435134676410563282569817158972828825350126035982206269683481209104504659356326493836079796783508466787737339591682595622 | 2025-04-16T15:18:37 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -121.620638 | null | null | null | null | CO_4333633175386861332396591 | 4333633175386861332396591854904654603699749991853496089722623951740747582430662657554893031265629424660554938738369590728866011838407404245070514257699678 | 13186024138183645675387672951879212163302651931852141153022823582560977162110960419709296145194857876919339702006959177390060561322264119095293655345227801 | [
[
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_103"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/7408/MD_8565837954073997491337408.json | null | {"energy": -106.79480578611286, "id": "MD_8565837954073997491337408", "hash": "8565837954073997491337408828944812496720373001301937663601625531588577906967512427473129761966937190868384195821057370686063980457132678248859518106013881"} | {"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": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221827414012148640702572281911852795733632260071725", "id": "MD_9329459960225223167010149"} |
PO_1073036771735993297060215 | 10730367717359932970602154199635588676252099343919537426383399597695527789515170488634259332768479194841907849167767163799979713839875334410226760766989804 | 2025-04-16T20:16:51 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -95.29832 | null | null | null | null | CO_8565197381975485100250111 | 8565197381975485100250111686924268048961154336450157401360377648726125724933411495864415387110823175041203180614070703321598728631311672792775733571092050 | 10387687011087841083619085890964157483183869599954081885383344890268557643554103830683028643424219327832256787803846191879516670166143178670105680516287528 | [
[
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_186"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/8245/MD_5396234373185556392748245.json | null | {"energy": -106.79480578611286, "id": "MD_5396234373185556392748245", "hash": "5396234373185556392748245340916524595143528237249096990317590678029978592213526709504097194293966222531887707774761458967626940589793787662873700227939393"} | {"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": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221827414012148640702572281911852795733632260071725", "id": "MD_9329459960225223167010149"} |
PO_5143255036435710213350851 | 514325503643571021335085132874523057426725667713544148916991896932181853737234620110128087909621003878027130989386054742522346653656333053206123195490125 | 2025-04-16T16:29:11 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -79.99128 | null | null | null | null | CO_1210641804327884290840074 | 1210641804327884290840074828353758654936320083255243270282013405620766457311910371208243205770928321259839850966868285438129447886804657582633919760083056 | 6759551388491353012235297986513419335712305978572307283056556543597748555649938017219731825853029275274198080480649721479264935520216828956231728574051324 | [
[
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_130"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/8503/MD_4188109561697970330258503.json | null | {"energy": -106.79480578611286, "id": "MD_4188109561697970330258503", "hash": "418810956169797033025850311903581017554817761617425295798203560239282632683716077902644271010065591993105671833220875762063597432112719616994821797479555"} | {"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": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221827414012148640702572281911852795733632260071725", "id": "MD_9329459960225223167010149"} |
PO_1079514539616758954182651 | 10795145396167589541826514667310531168229674660731287485622613408067843506541823373864636679638456405147226969443724216038782617431478163785375931977268809 | 2025-04-16T21:13:01 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -97.743175 | null | null | null | null | CO_8578048977549793352611227 | 8578048977549793352611227526900741997171279744546126567164659383712050278186910733770232931996411149925779186286532510582082570859942036958292413885230525 | 4911013598927435805073444514377723933405889431196199922614673821820722050520628243961381826085826576870350618655718859118969605385818751349895525738826905 | [
[
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_160"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/9827/MD_1173313343299399647189827.json | null | {"energy": -106.79480578611286, "id": "MD_1173313343299399647189827", "hash": "11733133432993996471898278890285439981371378427538193555290638338514273062474854062227726138697615356372653057013224929484671655724172165884069832226274645"} | {"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": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221827414012148640702572281911852795733632260071725", "id": "MD_9329459960225223167010149"} |
PO_1082160832734974542517271 | 10821608327349745425172713511797624288875228762890742379894076364825284475399527198034100630605109107400672379049624754463183755078800411293814600542897507 | 2025-04-16T17:47:31 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -88.656359 | null | null | null | null | CO_1032977339779197553924471 | 10329773397791975539244715540755911988300722463542894842931613007861538224033021149120633971448363521603307640030053786148201356016648036486876537428857839 | 11010814649019299337384149405870006573178496362564977991153950236825959385421634803162000518104098607847779751123815655091605865901469578669814500246289157 | [
[
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_51"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/3837/MD_6906589375244801285213837.json | null | {"energy": -106.79480578611286, "id": "MD_6906589375244801285213837", "hash": "6906589375244801285213837299805666417794487212165114787342641807422006656054389812800511754543241786334315456935713771789266903991567397579013252381987792"} | {"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": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221827414012148640702572281911852795733632260071725", "id": "MD_9329459960225223167010149"} |
PO_1083823274822640881642466 | 10838232748226408816424669506853698842768774771360041849948210768361310289736672562532246423627677258446973019537250198858146056999195188478210085441970097 | 2025-04-16T18:41:56 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -122.471999 | null | null | null | null | CO_4420834410736963916046963 | 4420834410736963916046963336770798540113224033629197062574511616478594595067011377771175121146248564386505748251889610428904671044043638449609598151966813 | 1354260018344753666709551386538410479717387980013755696343976109952052764777344733467811673877750935072516822782690870760101857021417176575640011405334751 | [
[
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_157"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/4417/MD_1537926629826454416534417.json | null | {"energy": -106.79480578611286, "id": "MD_1537926629826454416534417", "hash": "1537926629826454416534417547479844394324233921767141290918345728760167239606777315126511165655341363725502670065208687028854513869029139912243174841781146"} | {"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": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221827414012148640702572281911852795733632260071725", "id": "MD_9329459960225223167010149"} |
PO_1086754268620680491637839 | 10867542686206804916378394329295084061738322096348421907248223737495925081763948590658948890642254165271807969356186232572919563341489753765178225007878972 | 2025-04-16T18:33:21 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -148.703636 | null | null | null | null | CO_5195212927694759285633637 | 5195212927694759285633637308627666638478719031378084677726514788812876200081273076779423977654635863874064844230587188105852652651421174901645667952066927 | 4233606778726595116350132967314530925437978094021840797622741204653079680685858351629599921311788633018787761046293844159331148553233622112752341469974814 | [
[
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_91"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/5866/MD_2509979138335319544475866.json | null | {"energy": -106.79480578611286, "id": "MD_2509979138335319544475866", "hash": "2509979138335319544475866846525027135878372241804353126040138152660289205294847578562064574514324062081403784325499668597729829735664395589183624242126981"} | {"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": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221827414012148640702572281911852795733632260071725", "id": "MD_9329459960225223167010149"} |
PO_1088240954766472095469198 | 10882409547664720954691980811391375705350112801265372806824173425638469171087668993416258247067058779360346528403227321306621624477062461100553260214116824 | 2025-04-16T16:31:56 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -115.964492 | null | null | null | null | CO_3186095702454182092630864 | 3186095702454182092630864234694375434922730358433439934871499474073087280157728448551980203664727949672012441074622315305522600111226998650170858527740838 | 1939306560744037719085311264786607235763082761262736694795431231518301665654867582675912415871237025476152177825788347349534903187740157148478465488633778 | [
[
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_163"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/9179/MD_8861920265976725143599179.json | null | {"energy": -106.79480578611286, "id": "MD_8861920265976725143599179", "hash": "8861920265976725143599179177019712244108666485872614558216211715866736367892803625453004072623263943490223892209338146075743539657459728361782544970960453"} | {"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": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221827414012148640702572281911852795733632260071725", "id": "MD_9329459960225223167010149"} |
PO_5284243448171601135294339 | 5284243448171601135294339226107819468268806856949317511149013602162422735278469007439246823752178213265931348908135650389324767162474420778830167256561537 | 2025-04-16T16:07:44 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -73.987237 | null | null | null | null | CO_1253849001433021411857087 | 12538490014330214118570875726605429334532197045411631108304717849586204873586332287291010987662533326742191047290639400986811424773788648629662491549655172 | 1028370031651168840051943246646551467077926114748738945164164267050905104419919979733798756759907379037321843652736559923511900767745940707581675729406402 | [
[
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_62"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/1170/MD_9242314788911612720361170.json | null | {"energy": -106.79480578611286, "id": "MD_9242314788911612720361170", "hash": "9242314788911612720361170289205229665731432441915052145819418570062855167421511155424503826444731311375839034047306670793642665957183484797914537443628019"} | {"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": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221827414012148640702572281911852795733632260071725", "id": "MD_9329459960225223167010149"} |
PO_5303279008760544261718149 | 5303279008760544261718149786386139243476472223675478404861794504409744278186672145031380179837516399276934307959923660349464307697920617731098808655410482 | 2025-04-16T21:37:22 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -67.949698 | null | null | null | null | CO_2176253527358011172430621 | 217625352735801117243062181960354577511109866462072724702899012444324728977895578420242128317610305337999801049841526235333758192518065149979918984411982 | 12568802274282884733540840959119163588683838485451726525289212304077342856806429409155825486486011815864549244556337983622632422888070278254942499107254704 | [
[
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_189"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/0681/MD_1022173918295261738140681.json | null | {"energy": -106.79480578611286, "id": "MD_1022173918295261738140681", "hash": "10221739182952617381406816767667776219055209200903022522782522311499299632314282546747577025892147778370842393292476119366983475316910641814932192106540260"} | {"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": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221827414012148640702572281911852795733632260071725", "id": "MD_9329459960225223167010149"} |
PO_1036220943213028026279285 | 10362209432130280262792853078491729743203724668862319366047232164588113411350919237539299537425599346479020814887404926958179556508030053114643286098942106 | 2025-04-16T16:04:01 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -85.176509 | null | null | null | null | CO_8025020706102788333712313 | 8025020706102788333712313662817793068564592284003682551845897036243126299055277893544715482939642529061410217926554553231994629462666003425072265961711797 | 506061384763046314871769032808382118636975068761244904579397139801415031392553573468601523720217449339739590439277146838316544882666680680886717975346836 | [
[
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_9"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/5988/MD_1045070584190688331515988.json | null | {"energy": -106.79480578611286, "id": "MD_1045070584190688331515988", "hash": "10450705841906883315159886027481098507080464820422312490896157835178878227791134018846538010039755727498493090677624579842793070356953448773887614574419489"} | {"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": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221827414012148640702572281911852795733632260071725", "id": "MD_9329459960225223167010149"} |
PO_1092195212889015683540320 | 10921952128890156835403206299293471484133105203308432106278678077585174897528942639416595241816144800303876434722973860985045832308860574241288933339561864 | 2025-04-16T21:21:56 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -103.944511 | null | null | null | null | CO_5778357400596198697618464 | 577835740059619869761846433504106600857961656432306056277033785816991701565482135588789733796751845700302616105417829396831648046334594574772621818189982 | 11970458771203298445141177130351747713434378215327319096121166632271758347920670880386563067565365775409078851580304602595010653385308011620132764096777729 | [
[
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_35"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/2731/MD_1064186550642792026552731.json | null | {"energy": -106.79480578611286, "id": "MD_1064186550642792026552731", "hash": "10641865506427920265527319964528846625405396808736363781556685353076281486222710637433193256892808947816830553083669504003765145904758001512895216017411858"} | {"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": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221827414012148640702572281911852795733632260071725", "id": "MD_9329459960225223167010149"} |
PO_5392295155857322136581414 | 5392295155857322136581414593147113586625904332560417016511551535170965024554023887600379774213750059970283722988327193297285076911486636869205905878114797 | 2025-04-16T16:29:51 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -149.403927 | null | null | null | null | CO_9794910355172715655070248 | 9794910355172715655070248060954472754923423505800335659520561979170682089928120379404168639699251951761272286201488469769221669748095260414097310345550162 | 7646881718891652625725158078810145653026834009908806262952132737020788701923578107384593942221972718530888307373796982061927973116337724873331832766556817 | [
[
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_110"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/2446/MD_5967689842303951895842446.json | null | {"energy": -106.79480578611286, "id": "MD_5967689842303951895842446", "hash": "5967689842303951895842446638491947400651594485834917002492333245757929850078667869313626202919069216100155912271180610557477420275967479230024326064847175"} | {"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": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221827414012148640702572281911852795733632260071725", "id": "MD_9329459960225223167010149"} |
PO_5459480318507702217814574 | 5459480318507702217814574775011280457801474875567708046057367810603802676059172796100584241259915075096856742407877145052248964282455504828984493723785666 | 2025-04-16T20:47:45 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -119.679591 | null | null | null | null | CO_3450212322650060655177116 | 3450212322650060655177116869534004613120468100634841093668960384717044295855612817722559001364337852618748434264911583788940539776213166933199685134604874 | 6228372987633197837504820377665813773091075483825004525746585427491900038861994509103432275746466065883493508977342364679559870577317520288326056719816883 | [
[
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_56"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/5702/MD_4959410998966078952805702.json | null | {"energy": -106.79480578611286, "id": "MD_4959410998966078952805702", "hash": "4959410998966078952805702443948921309939944762116448729445707765104717029832240735951799588594984621828000158068802159514503212864750272518004889657852357"} | {"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": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221827414012148640702572281911852795733632260071725", "id": "MD_9329459960225223167010149"} |
PO_1102026921181931895494753 | 11020269211819318954947536453611735547078383378060468641051549480854154999212026808661388386271206579375427120228307657857542730349190389889982621544092978 | 2025-04-16T21:40:11 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -94.751861 | null | null | null | null | CO_5746217694839256519045614 | 5746217694839256519045614628247882542430444107649572329894266366381246609444279226622525302766639448536824045256211962771735879159728651219796447870172070 | 7013463200114421630869814587862214356984420732984806560390822720474351452546382581613659297830513607080395215593215102026366283474106837469143344251379571 | [
[
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_211"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/5051/MD_1251755503600426333415051.json | null | {"energy": -106.79480578611286, "id": "MD_1251755503600426333415051", "hash": "12517555036004263334150514101526196729944745378633505007578937416662571568529651012768954045082576496857958439058735988300800314439922379105950925346977566"} | {"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": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221827414012148640702572281911852795733632260071725", "id": "MD_9329459960225223167010149"} |
PO_5490048238160518997978975 | 5490048238160518997978975798527935845555092292411332613117613086587935325904576405316696158282501072819874025895036855895392006429513805926916588754503380 | 2025-04-17T17:35:57 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -35.15757 | null | null | null | null | CO_1400522430746836835629287 | 1400522430746836835629287963334078755559111262575360826769263184881340172753445600186699161858461590695778593402684942424866850758696035840489729616290581 | 116638421721739519443896833997938870377067031263569967267498802286128574117944651256542852623010677372253070912480060581261817169336435621567088766242908 | [
[
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_210"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/3304/MD_8006568088757622463363304.json | null | {"energy": -106.79480578611286, "id": "MD_8006568088757622463363304", "hash": "8006568088757622463363304065354493169877785950544961890410612284463381198145392759771073021703763493903964902703905156981984682947812439403231858413297158"} | {"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": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221827414012148640702572281911852795733632260071725", "id": "MD_9329459960225223167010149"} |
PO_1044020269972130182674345 | 10440202699721301826743454896070637436491628645889360576763945332036179787531391574148965809960630545040987719212174017223465477169618740124499324306072483 | 2025-04-16T20:11:48 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -84.407081 | null | null | null | null | CO_1326074394426504610877638 | 13260743944265046108776381403220781810929609487395478081211874606743168965100816193308136929232825185618750469344986894216746764893882996287159302830973500 | 9189771308941438245054536502419435976866382253221893217617777225063445665865083147235206180446013694545638493091650525015074275017298931079489262563721913 | [
[
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_207"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/5941/MD_4998900313814863128485941.json | null | {"energy": -106.79480578611286, "id": "MD_4998900313814863128485941", "hash": "4998900313814863128485941340157442077436264048662643394660046337202520536993436498746415270489066195698061048481998362818523139527570878336951603363961525"} | {"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": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221827414012148640702572281911852795733632260071725", "id": "MD_9329459960225223167010149"} |
PO_1048132081753980833113491 | 10481320817539808331134915884157874699042631382273992567641495758365355822152951340716630549801046252809392278378256475521178472398959935746456941425250163 | 2025-04-16T19:56:50 | DS_z3s0qui5vg5c_0 | 1 | VASP | DFT-PBE-D3 | null | [] | [] | null | null | null | null | -116.316852 | null | null | null | null | CO_1073527328419904677351432 | 10735273284199046773514328993529470040479295391281644699741525511021032886720874139810920903868387086172613183320574180715928886830088811540011106612626406 | 9243518658420847815814563563861691776990623437768324801628463715976400907647775732016219099165404339960175076321308329217281283801225594577091815217202588 | [
[
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_52"
] | null | data/MD/0149/MD_9329459960225223167010149.json | data/MD/9967/MD_1141186027851678780609967.json | null | {"energy": -106.79480578611286, "id": "MD_1141186027851678780609967", "hash": "11411860278516787806099679998162171500850742537611933101182735380549012163178252428409780245203504146430617074547172498314248605896261546039758015713473445"} | {"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": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221827414012148640702572281911852795733632260071725", "id": "MD_9329459960225223167010149"} |
End of preview. Expand
in Data Studio
Cite this dataset
Chen, Z. W., Gariepy, Z., Chen, L., Yao, X., Anand, A., Liu, S., Feugmo, C. G. T., Tamblyn, I., and Singh, C. V. JARVIS AGRA CHO. ColabFit, 2023. https://doi.org/10.60732/91b60711
Cite this dataset
Chen, Z. W., Gariepy, Z., Chen, L., Yao, X., Anand, A., Liu, S., Feugmo, C. G. T., Tamblyn, I., and Singh, C. V. JARVIS AGRA CHO. ColabFit, 2023. https://doi.org/10.60732/91b60711This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_z3s0qui5vg5c_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
JARVIS AGRA CHO
Description
The JARVIS_AGRA_CHO dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This dataset contains data from the CO2 reduction reaction (CO2RR) dataset from Chen et al., as used in the automated graph representation algorithm (AGRA) training dataset: a collection of DFT training data for training a graph representation method to extract the local chemical environment of metallic surface adsorption sites. JARVIS is a set of tools and datasets built to meet current materials design challenges.
Dataset authors
Zhi Wen Chen, Zachary Gariepy, Lixin Chen, Xue Yao, Abu Anand, Szu-Jia Liu, Conrard Giresse Tetsassi Feugmo, Isaac Tamblyn, Chandra Veer Singh
Publication
https://doi.org/10.1021/acscatal.2c03675
Original data link
https://figshare.com/ndownloader/files/41923284
License
CC-BY-4.0
Number of unique molecular configurations
216
Number of atoms
14472
Elements included
C, Co, Cu, Fe, H, Mo, Ni, O
Properties included
adsorption energy
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 8
Size of downloaded dataset files:
336 kB
Size of the auto-converted Parquet files:
336 kB
Number of rows:
217