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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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true
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true,
true
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35,
25,
25
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PO_6107122852249116623918407 | 610712285224911662391840737362620217210622302559428006959215523366458315726795092043065364675597066188792819114021510921890779791946651970229803389056869 | 2025-04-16T21:43:25 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -25.699136 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_1331607500189494170856657 | 1331607500189494170856657692153384036186689196892886674283437292403415555207509101496473910423950425899664858965610456110296712566811697312488077364198382 | 12402475770759060194236119532581392694870167081960093578554394576663294323651880330150500975238677361556793381009582918352937967685711572570438122821478189 | [
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true,
true
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0.5
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44,
44,
52,
52
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true,
true,
true
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0.5
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52,
28,
28
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true,
true
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true,
true
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true,
true
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true
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8,
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true
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PO_1163131596440827984537610 | 11631315964408279845376104278751986747689351716180497747554032003931717615472150130420356586638438960475323431786511847816279889175919707825586757001563282 | 2025-04-16T15:43:19 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -16.782857 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_6743826291665683605755887 | 6743826291665683605755887803197550217464884008012773035191698603954192929169895262512284469067912436100684148385437342458447968078993190953392388917732627 | 548867302883830626665337765500670807005620597072250400644274596011552670799773736372736813411902988482633972156656329935743263600609938365902218109351055 | [
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40,
34,
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33
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true,
true
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41,
41,
34,
34,
34,
34,
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true
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PO_6185650490863630236995520 | 6185650490863630236995520046509322997428673126288363744108111175619338090390440248075417257689999552582174600986014286403549756240372702487720379150104420 | 2025-04-16T22:04:30 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -16.789639 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_1591380834989903493098488 | 1591380834989903493098488328243351069908248601415114421081009802936871237702971041519372092690790440983387341318329824600988118990698899488990693215147198 | 8879276562300014276677013183156919486857811521775388972922611208260686880896467200488397786966896250113008229583959225905674701567672675003007996500264067 | [
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true,
true
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0.3333333333333333
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23,
34,
34
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PO_6190981837180679192377022 | 6190981837180679192377022331608051636150477230343647651944914795595889428075045267664803986054498727364918870106346528093910389186389213610528050528419409 | 2025-04-16T21:09:01 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -14.798212 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_2824572204473236136399465 | 2824572204473236136399465704435086989619372928244684319101770010495101652090428037340423158687078249307532944179760137906606270406776392576872048393431172 | 8780553543762469375957926563892715246746054551667708355525421777860946645007622255650485249248896450721975769575057972434780348260569935389007877054239917 | [
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true,
true
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0.3333333333333333,
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35,
17
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PO_6200794499637100374352614 | 6200794499637100374352614063216177077559350494517427912670117134469932581754348036146353141872661557433572806279161175258990875216851851061506594438489136 | 2025-04-16T21:27:46 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -20.502591 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_7093758181320193832812135 | 7093758181320193832812135579975627944462304106417019925048042118128306352884943140871388599467612172282670292377421594805051454569238441487173442793364343 | 3416689247918791114397052128277789729647850535410654416535859218881283370408125369120311641236084670025642016900634503055072674108920357899671551641409026 | [
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true,
true
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0.5
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35,
23,
23
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PO_6193584751303599639241344 | 6193584751303599639241344640421906942468142757624203522836141245131377805621536064136256097004028201352522315925446280905050661242291181203157610575573221 | 2025-04-16T18:08:14 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -34.596593 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_8453479093299348490118775 | 8453479093299348490118775944274499255388554899034305705361963809774558809318072635469466190008946101895706303694845975615039128461401487070662945308383697 | 11332952889147115877208985396866097852517914706384434652601184510248749382574124093845964208670118558434086472550987084247503559495473230060095750828006351 | [
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true,
true
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PO_6194445404083020885504383 | 6194445404083020885504383983451493482578207415473404397886444492350554872463622956048756867630101319760012890821488464237437591258830336369002097338756063 | 2025-04-16T18:04:40 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -14.412046 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_8276412685685176459020925 | 8276412685685176459020925783401125071348636027323987931589845225946019284611586748267192780695591435227412556422473155484542430423879860165535011008921406 | 4910403592810312131874303686569279671139944368015112845486684288371494243838800227684524924042535145451466630772196410851723756399789625354021970346160148 | [
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] | [
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true,
true
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0.3333333333333333
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75,
17,
17
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[
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true,
true,
true
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22,
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35
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[
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] | [
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true,
true
] | OsSe2 | OsSe2 | A2B | [
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0.6666666666666666
] | [
76,
34,
34
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true,
true
] | Cu2MoO4 | Cu2MoO4 | A4B2C | [
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29,
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true,
true
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45
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true
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true,
true
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16,
16,
78
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true,
true
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53
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true,
true
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true
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35
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true
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16
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true,
true
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52,
52
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true
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0.6666666666666666
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34,
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34
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10.4795... | [
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true,
true
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[
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true
] | Ga2I6 | GaI3 | A3B | [
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[
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true,
true
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PO_6223869363526570361871028 | 6223869363526570361871028137731889808760671015009233408236880205215196532669463986033938711553903475938136452769893239843108963389579935238386005606820064 | 2025-04-16T16:34:13 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -10.748136 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_3042510730890264952873501 | 3042510730890264952873501829580232683174912926889639513870161371238861812874829675658854738147700032593792307858837993444946622819710098094321753671049385 | 6157431072557116448208722287293746744384289750246914584223313988342211352828301235217575942954205523100173092459424067918321529654076899507454913063563655 | [
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33
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true,
true
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45,
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true
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10.0784... | [
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true
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true,
true
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] | [
"c2db_atoms_259"
] | null | data/MD/3729/MD_1255765500113773397993729.json | data/MD/1876/MD_9617928525736049958361876.json | null | {"efermi": 1.2509823891051017, "id": "MD_9617928525736049958361876", "wf": 4.865340660012866, "hash": "9617928525736049958361876773517023092840162529453507428836602791262224953569393048600838683078715998878415120033045467192668248430951427215252100137813229"} | {"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa... |
PO_6256844164422126066283463 | 625684416442212606628346325198228803271444226522948017760640478032315754706705335352716358562846640631198346333676783010506448623703742077439093507937160 | 2025-04-16T17:30:41 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -12.352503 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_1040702909839733249351511 | 10407029098397332493515111551370432124942019462345295584695752640402110555295072134280626342166109889177509353298089934897092023261666055602838053128965879 | 7747698494812441521343458191866381636306891816233708878502004499351679422283258257965647557166867654115878978498673001430449096993872634950703109455286838 | [
[
3.894319870473988,
9.880698785134098e-18,
0
],
[
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3.37238776797737,
0
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[
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0,
18.85580293064
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] | [
[
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0.000904231744700068,
6.873821416671449
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[
0.001609549070534627,
2.2473304418915645,
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[
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0.0003307283675418679,
10.142031056088772
],
[
0.0005616954315616564,
2.2479516504950032,
8.714... | [
true,
true,
true
] | Br2Ge2 | BrGe | AB | [
"Br",
"Ge"
] | [
0.5,
0.5
] | [
35,
35,
32,
32
] | 4 | 2 | 0 | [
0,
0,
0
] | [
"c2db_atoms_1596"
] | null | data/MD/3729/MD_1255765500113773397993729.json | data/MD/3682/MD_7015716898395121718283682.json | null | {"efermi": -1.1429571319248986, "id": "MD_7015716898395121718283682", "wf": 5.154815554232638, "hash": "7015716898395121718283682466381209368040916534296006586033302046094288340131505969265580260190837533205587320257550604103842484974031946192658822540837012"} | {"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa... |
PO_6256767724442320258645751 | 6256767724442320258645751181640471250475143487369556992441914319909113785895217092650903312312395814375705637306275505761426501189466278660984096878611413 | 2025-04-16T16:23:37 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -24.969693 | [] | [] | null | 0.943013 | unknown | null | null | null | null | null | null | CO_6877283828185534929090421 | 6877283828185534929090421402812797649258427412585481036389238316668266917078434775107217110539870747632404058280257027990433787902700439825807624870693511 | 2264825066136594320138527436815325624214784210981885813333403485175809989906415656209701229024295957351638987317451762337682831565203487082482966692626073 | [
[
5.572029994208372,
4.931694483342568e-18,
0
],
[
1.1380949593919982e-17,
4.096933428960808,
0
],
[
-5.3631562910626714e-17,
0,
21.341805962036666
]
] | [
[
2.786014997104185,
-5.862787091913626e-16,
9.432020621370222
],
[
-1.6759462747236905e-16,
2.048466714480404,
11.909755906629142
],
[
2.786014997104185,
2.048466714480404,
11.35435335684638
],
[
-1.702120159869006e-16,
3.097644816196167e-16,
9.9874276073... | [
true,
true,
true
] | Bi2Cl2S2 | BiClS | ABC | [
"Bi",
"Cl",
"S"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
83,
83,
16,
16,
17,
17
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"c2db_atoms_2992"
] | null | data/MD/3729/MD_1255765500113773397993729.json | data/MD/0982/MD_1171831142096967542320982.json | null | {"efermi": -2.9852209935230314, "id": "MD_1171831142096967542320982", "wf": 6.5228082198604564, "hash": "11718311420969675423209827520969938296580327505833945320761531600253403758425905759270608149335751013046734332417155137259042545510169444943529971222548419"} | {"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa... |
PO_1171222232183754921646950 | 11712222321837549216469506546070303446393551379113114891656536239732417150584167653559379710624962124021211850937967890236285408955977332097155948585077075 | 2025-04-16T21:44:51 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -17.142606 | [] | [] | null | 0.262015 | unknown | null | null | null | null | null | null | CO_2723001077211023819885952 | 2723001077211023819885952024715995282260466854604459892922140540462754236660756085908365370545689339351647097920528233186554184044650770864147099620045655 | 11229631968624193365350262146846850726669185179821658995346148583481625401604367691775611892122582865670810510886848076699057213558493743925837268294646271 | [
[
3.8100340502695933,
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0
],
[
-1.9050170251347973,
3.2995862768171853,
0
],
[
1.395912458983908e-17,
0,
18.232485982860293
]
] | [
[
1.0647979496625673e-17,
2.5857322316632294e-16,
9.279985128235863
],
[
1.9050170251347962,
1.099862092272395,
10.843924540521986
],
[
1.9050170251347962,
1.099862092272395,
7.312326920486522
]
] | [
true,
true,
true
] | SeTeZr | SeTeZr | ABC | [
"Se",
"Te",
"Zr"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
40,
34,
52
] | 3 | 3 | 0 | [
0,
0,
0
] | [
"c2db_atoms_2625"
] | null | data/MD/3729/MD_1255765500113773397993729.json | data/MD/8938/MD_1196376572743889685148938.json | null | {"efermi": -1.1702388987252055, "id": "MD_1196376572743889685148938", "wf": 5.333643409405809, "hash": "1196376572743889685148938345927377524124514728149702316161581295318520787684804728287177723388599099595256958605863071269355023605822970039045129110767118"} | {"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa... |
PO_1171283182475301822420585 | 11712831824753018224205850295392220342415119225127535265830188450998361988891548018383655623252856282089446459868969254760362130012408494958466461027036636 | 2025-04-16T21:44:51 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -41.745596 | [] | [] | null | 0.620974 | unknown | null | null | null | null | null | null | CO_1181392664090583255367870 | 11813926640905832553678703289975170751837385689592376559987096566141643255488715206997837785532762832877873383316312020718040922348257430487767034926457226 | 10190463994041798806429919177866826148750531227376840311297784571021912588044613477281393579728634251106114674767762225563143015428322185448184959245845161 | [
[
3.9497487226266554,
-6.766929328294245e-20,
0
],
[
3.0253220280951855e-19,
3.3741980349162994,
0
],
[
5.04131628613485e-18,
0,
21.341805962036666
]
] | [
[
1.974874361313327,
2.5766807986294746e-18,
9.918725600231829
],
[
-2.9667006691289903e-16,
1.6870990174581497,
11.423079907190033
],
[
1.974874361313327,
1.6870990174581497,
11.015642524377864
],
[
-1.1480341891329441e-18,
2.0247703885550025e-18,
10.3261... | [
true,
true,
true
] | Br2N2Ti2 | BrNTi | ABC | [
"Br",
"N",
"Ti"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
22,
22,
7,
7,
35,
35
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"c2db_atoms_2819"
] | null | data/MD/3729/MD_1255765500113773397993729.json | data/MD/9875/MD_5890574201998586639999875.json | null | {"efermi": -1.9732771220424108, "id": "MD_5890574201998586639999875", "wf": 5.994744350690224, "hash": "5890574201998586639999875216928350015040665311716197019726629233198707394010304006795775735560925311248102256846483789955254278370483413748608421302277400"} | {"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa... |
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