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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[
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true,
true
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"Pt"
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0.05555555555555555,
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[
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true,
true
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45,
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26,
26,
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26,
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1
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[
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true
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"Rh"
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31,
31,
31,
45,
45,
45,
45,
8,
1
] | 18 | 4 | 0 | [
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0,
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[
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[
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true,
true
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75,
77,
75,
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75,
77,
8,
1
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[
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1
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[
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75,
75,
74,
75,
75,
75,
75,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_401"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/7825/MD_1295526763608857035477825.json | null | {"id": "MD_1295526763608857035477825", "hash": "1295526763608857035477825592010183827557112479152687008594674951943640815571049091234509081244254351697375900354156193108280252324828938788108776680761831"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1178410960433759728617693 | 11784109604337597286176937351583962431581110293432301025921170893774144646207287239873673813581962700266951988423875281439779928069302002395649607544798710 | 2025-04-16T21:43:16 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.950969 | null | null | null | null | CO_6947047870670099787451984 | 6947047870670099787451984430672729877523067948068605708212445336716858973109290071492180356427733677417083196151337695510645819902747228455022248885183486 | 3581079424501803801778420916934995149081779252851744581511786488347853466811902492280723986892905126307163619056475511080965556993843309990522976132024488 | [
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[
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[
0,
0,
22.169112930474018
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[
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7.5
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[
2.926778098008393,
1.6897761227434467,
9.88... | [
true,
true,
true
] | HBi3OPd13 | Bi3HOPd13 | A13B3CD | [
"Bi",
"H",
"O",
"Pd"
] | [
0.16666666666666666,
0.05555555555555555,
0.05555555555555555,
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46,
46,
83,
46,
46,
46,
83,
46,
46,
46,
83,
46,
46,
46,
46,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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PO_1179115369825295544523283 | 11791153698252955445232834160195142036503649088281481420343609075669160353038824609684324566551469290587627817791851207345443817342497540321490379383182424 | 2025-04-16T15:41:55 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.891059 | null | null | null | null | CO_9587909408438703041870283 | 9587909408438703041870283204915983084402031870054812485434078777886102082355332595805599662228538964431833718629197404459895422033075330732094893075656796 | 6753890394705629041439162690417739212440322020345114779122274064986933065769539991042060818109937534582609098860662513898105524408553109813857832003895379 | [
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[
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[
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[
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1.601655274192864,
9.765082611009948
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[
2.220446049250313e-16,
... | [
true,
true,
true
] | HIr4OPd12 | HIr4OPd12 | A12B4CD | [
"H",
"Ir",
"O",
"Pd"
] | [
0.05555555555555555,
0.2222222222222222,
0.05555555555555555,
0.6666666666666666
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46,
77,
46,
46,
46,
77,
46,
46,
46,
77,
46,
46,
46,
77,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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PO_1179359650917426224274316 | 11793596509174262242743168418965154316282115902945831439341567494349376074687064101175679837902373078247459195752555826163001044198293371793366081450904533 | 2025-04-16T18:09:37 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.7061 | null | null | null | null | CO_3648126599419639638570426 | 3648126599419639638570426831163815956471932009375416135431034066512225179743516067415931672917069282894188743831982208942085021114806865741907694149874503 | 7683257828570679549665876729148397491041687024713412919552514630401871934297226981592107854216342045400108626369283046695900041322172938919825034226393213 | [
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[
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21.662346351442764
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[
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[
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[
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7.500000000000001
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[
1.3599457542273317,
0.7851650472864384,
... | [
true,
true,
true
] | HNi4ORh12 | HNi4ORh12 | A12B4CD | [
"H",
"Ni",
"O",
"Rh"
] | [
0.05555555555555555,
0.2222222222222222,
0.05555555555555555,
0.6666666666666666
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45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
28,
28,
28,
28,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
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"tinnet_OH_117"
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PO_1179965167242614240009505 | 11799651672426142400095054272434322692568582964929516049811750194399667455478541481310520475592214394143331904422312403884271586413241772768909226062905156 | 2025-04-16T16:51:12 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.497212 | null | null | null | null | CO_1167143544547418832841620 | 11671435445474188328416200481682478150428287527268177753946104672492488235687419808424311891726726660560094459068626513041807681810333821256162178336707434 | 11109023485997257293007781897637716466301760584951414977281977771961870296487607576840877291081271988419333469707556146833378996931407129324651538416319057 | [
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[
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[
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[
1.3615084007531446,
0.7860672416787647,
9.723333908238638
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[
4.084525202259433,
0... | [
true,
true,
true
] | HCu4ORu12 | Cu4HORu12 | A12B4CD | [
"Cu",
"H",
"O",
"Ru"
] | [
0.2222222222222222,
0.05555555555555555,
0.05555555555555555,
0.6666666666666666
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44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
29,
29,
29,
29,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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PO_6326350157139961725092151 | 6326350157139961725092151660948660475336597351687608853817825242078967600013907672359450090865586156082771368415682582593578292133382028804164944049245338 | 2025-04-17T17:45:49 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.45261 | null | null | null | null | CO_9581440871220268120552971 | 958144087122026812055297103442726847969209093183532789643758365507953445655437828349789443716967985389022094139917359935126111235261207751630923356046281 | 6002647386671450165787444407613696225269584650319543500546082403172440599238667139208540762319190708334139479938988761023143875508107980563178429965766121 | [
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[
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[
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[
4.079837262681995,
2.3554951418593153,
7.500000000000001
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[
1.3599457542273317,
0.7851650472864384,
... | [
true,
true,
true
] | HOPd4Rh12 | HOPd4Rh12 | A12B4CD | [
"H",
"O",
"Pd",
"Rh"
] | [
0.05555555555555555,
0.05555555555555555,
0.2222222222222222,
0.6666666666666666
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45,
45,
45,
45,
45,
45,
45,
46,
46,
46,
46,
45,
45,
45,
45,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_361"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/9127/MD_2531900449162949803659127.json | null | {"id": "MD_2531900449162949803659127", "hash": "2531900449162949803659127974383810284838991128095219481681444794272686829732496771270552487520725257874696801439769954619309234499941358548803782557646106"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_6332894564253572257182912 | 6332894564253572257182912506282885781532743821858970931731896381389117491346896635291592303644934376075987244737439439499668014353361700972508622993893125 | 2025-04-16T16:06:23 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.095331 | null | null | null | null | CO_1706713395394628938125706 | 1706713395394628938125706426489130299993625752480139616124516046040431799989594679387376526785914554471092735268144348249794118168036898436115540343039530 | 2647694307314278023139782397581572453881845255124891316487242538770731274462329447121972422790841591411731817256797353776444644165485057757393043703082815 | [
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[
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[
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7.499999999999999
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[
1.372721607256687,
0.7925411894720639,
9... | [
true,
true,
true
] | HIn4Ir12O | HIn4Ir12O | A12B4CD | [
"H",
"In",
"Ir",
"O"
] | [
0.05555555555555555,
0.2222222222222222,
0.6666666666666666,
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77,
77,
77,
77,
77,
49,
49,
49,
49,
77,
77,
77,
77,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/5134/MD_1013645430344378217435134.json | null | {"id": "MD_1013645430344378217435134", "hash": "1013645430344378217435134428729675993573191475954485935157248023482827360566464002573610445766207597173769454974300470088389771465956695127411647739914907"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
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[
2.859383261552387,
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0
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[
0,
0,
22.004029969858482
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] | [
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[
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[
1.4296916307761935,
0.8254328478867903,
9.834676656619493
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[
4.28907489232858,
0.825... | [
true,
true,
true
] | HMo4OW12 | HMo4OW12 | A12B4CD | [
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"Mo",
"O",
"W"
] | [
0.05555555555555555,
0.2222222222222222,
0.05555555555555555,
0.6666666666666666
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74,
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74,
74,
74,
74,
74,
74,
74,
74,
74,
42,
42,
42,
42,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_295"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/4221/MD_9119501658218731555444221.json | null | {"id": "MD_9119501658218731555444221", "hash": "9119501658218731555444221667438722916401416009772120021708242389267482141965988922877292051596907417931091814406368395534248047702202886217147446314556324"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
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[
2.820289588962211,
4.884884860140094,
0
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[
0,
0,
21.908270419841124
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] | [
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[
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[
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7.500000000000002
],
[
1.4101447944811052,
0.8141474766900156,
9... | [
true,
true,
true
] | HIr3OPt13 | HIr3OPt13 | A13B3CD | [
"H",
"Ir",
"O",
"Pt"
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0.05555555555555555,
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78,
78,
78,
78,
78,
77,
77,
77,
8,
1
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true,
true
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[
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true
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true
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79,
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45,
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1
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true
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1
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[
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true
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true
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[
1.4101447944811054,
0.8141474766900156,
9... | [
true,
true,
true
] | HAg2OPt14 | Ag2HOPt14 | A14B2CD | [
"Ag",
"H",
"O",
"Pt"
] | [
0.1111111111111111,
0.05555555555555555,
0.05555555555555555,
0.7777777777777778
] | [
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
47,
47,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_680"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/8931/MD_9361170405624355228528931.json | null | {"id": "MD_9361170405624355228528931", "hash": "9361170405624355228528931160706726417021218932084294266080458728161457100355491874226506659193162293452330887464681996312315029725496592459110306414060529"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_6447926553416793433811621 | 6447926553416793433811621661103112583446797225738489275059324540066115042940996518720027776805577590854180732740684297484392610106083611889566245907658884 | 2025-04-16T21:22:14 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.286035 | null | null | null | null | CO_7834867394867010242355386 | 7834867394867010242355386283981800636705595023174522831321253234448023641655976110717327581057834935253581066748980002872691589320581100951320871252768491 | 2618583937590448023926943718821317880287579171621654793904043606621327079125652161504649172767160837330290601498411138562040399224540314319441826595212197 | [
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[
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4.677288316101407,
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[
0,
0,
21.614684571759824
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[
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[
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[
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2.3386441580507036,
7.499999999999999
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[
2.7004336683786394,
... | [
true,
true,
true
] | HIr13Ni3O | HIr13Ni3O | A13B3CD | [
"H",
"Ir",
"Ni",
"O"
] | [
0.05555555555555555,
0.7222222222222222,
0.16666666666666666,
0.05555555555555555
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77,
77,
28,
77,
77,
77,
28,
77,
77,
77,
28,
77,
77,
77,
77,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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PO_6455574766204813675313443 | 6455574766204813675313443868154094786433022473995793031872810088837429818423596283309493997709683683148338127851255095040397295466701557772482973033890055 | 2025-04-16T21:28:46 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.015306 | null | null | null | null | CO_6679985081713265871393406 | 6679985081713265871393406124211079859622142660252263583077515915828081616190015379691491776270592493958165320722942508485308953380795754175697271762547542 | 8070050011805556545545519845277678856175027258342762436298019493320252686960993777633849800383763040552873990401203275970865463335011949995018471116076818 | [
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[
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[
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[
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[
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[
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1.5982017629565242,
9.760198608581709
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[
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true,
true,
true
] | HCu4OPt12 | Cu4HOPt12 | A12B4CD | [
"Cu",
"H",
"O",
"Pt"
] | [
0.2222222222222222,
0.05555555555555555,
0.05555555555555555,
0.6666666666666666
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78,
78,
29,
78,
78,
78,
29,
78,
78,
78,
29,
78,
78,
78,
29,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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PO_6504083454831835404700727 | 6504083454831835404700727968580058602546686416029129650735742669847150322153686787026226202588915615185179351488440309602954493591845169304496208332172685 | 2025-04-16T17:41:42 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.631364 | null | null | null | null | CO_8078004063291197443563171 | 8078004063291197443563171489201187312917461243334234107831529248865632975927261597222107349899397031665603123891144838862616938809880263296249819771821223 | 2109431842564837282438918574082461216111775264829030978676138174146353375011136662484602760449362226649150356542885223239867286272053831205767056361430631 | [
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4.753394435308171,
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[
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21.72231487772161
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[
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[
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[
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2.3766972176540855,
7.500000000000001
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[
2.744373556789642,
1.5844648117693905,
9.740... | [
true,
true,
true
] | HIr12OTi4 | HIr12OTi4 | A12B4CD | [
"H",
"Ir",
"O",
"Ti"
] | [
0.05555555555555555,
0.6666666666666666,
0.05555555555555555,
0.2222222222222222
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77,
77,
22,
77,
77,
77,
22,
77,
77,
77,
22,
77,
77,
77,
22,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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[
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[
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[
2.8104156841634413,
1.62259425178651,
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[
-2.2... | [
true,
true,
true
] | HOPd3Pt13 | HOPd3Pt13 | A13B3CD | [
"H",
"O",
"Pd",
"Pt"
] | [
0.05555555555555555,
0.05555555555555555,
0.16666666666666666,
0.7222222222222222
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78,
78,
46,
78,
78,
78,
46,
78,
78,
78,
46,
78,
78,
78,
78,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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[
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22.29348895979637
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[
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[
1.488777199676964,
0.8595459169968722,
9.931162986598792
],
[
4.466331599030892,
0.859... | [
true,
true,
true
] | HOTa16 | HOTa16 | A16BC | [
"H",
"O",
"Ta"
] | [
0.05555555555555555,
0.05555555555555555,
0.8888888888888888
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73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
8,
1
] | 18 | 3 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/6909/MD_9923222840269126940626909.json | null | {"id": "MD_9923222840269126940626909", "hash": "9923222840269126940626909402252641665880184122773026310622139468526898657899486467040083356132081472788856323458785581370377680777398417505842587752451906"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
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2.745443214513374,
4.755247136832383,
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[
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21.724934993344185
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] | [
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[
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[
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2.3776235684161917,
7.499999999999999
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[
1.372721607256687,
0.7925411894720639,
9... | [
true,
true,
true
] | HIr14OZr2 | HIr14OZr2 | A14B2CD | [
"H",
"Ir",
"O",
"Zr"
] | [
0.05555555555555555,
0.7777777777777778,
0.05555555555555555,
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77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
40,
40,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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[
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0
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[
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] | [
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[
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[
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7.500000000000001
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[
1.3575647321599504,
0.7837903635548895,
... | [
true,
true,
true
] | HMo4OOs12 | HMo4OOs12 | A12B4CD | [
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"Mo",
"O",
"Os"
] | [
0.05555555555555555,
0.2222222222222222,
0.05555555555555555,
0.6666666666666666
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76,
76,
76,
76,
76,
76,
76,
76,
76,
42,
42,
42,
42,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/5172/MD_1025287840887492362095172.json | null | {"id": "MD_1025287840887492362095172", "hash": "1025287840887492362095172877930336902496866044017892480865566695127646152860238999101572198786610166755620588821462756247645934977885115119985330701882611"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
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[
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[
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[
4.28907489232858,
0.825... | [
true,
true,
true
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"O",
"Ti",
"W"
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0.05555555555555555,
0.05555555555555555,
0.2222222222222222,
0.6666666666666666
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74,
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74,
74,
22,
22,
22,
22,
74,
74,
74,
74,
8,
1
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0,
0
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[
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true
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"O"
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0.05555555555555555,
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29,
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77,
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77,
77,
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1
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[
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true
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"Ru"
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0.05555555555555555,
0.6666666666666666,
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77,
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77,
77,
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1
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[
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true,
true
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0.6666666666666666,
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47,
47,
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8,
1
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[
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true
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79,
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79,
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1
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[
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true,
true
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78,
78,
78,
78,
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73,
73,
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1
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true
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1
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[
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true
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23,
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8,
1
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0,
7.5
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[
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7.5
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[
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2.372787512023263,
7.5
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[
2.739859017592827,
1.581858341348842,
9.737085520088542
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[
6.661338147750939e-16,
... | [
true,
true,
true
] | HIr13OZn3 | HIr13OZn3 | A13B3CD | [
"H",
"Ir",
"O",
"Zn"
] | [
0.05555555555555555,
0.7222222222222222,
0.05555555555555555,
0.16666666666666666
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77,
77,
77,
30,
77,
77,
77,
30,
77,
77,
77,
30,
77,
77,
77,
77,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_586"
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PO_1208039564177545309325393 | 12080395641775453093253930483656629050591587306742336433971409946350268630130730982313822231350262470138641866588420551351241489891007538817254574128090458 | 2025-04-16T18:44:19 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.528137 | null | null | null | null | CO_5850421873693397181337548 | 585042187369339718133754883905985073763952115299301270348307888811483235602159350612644438051250186793531351081716842650106888828149645702522988156981403 | 1870805418912951201859976184086190824671423926869812680126103304115356375493905147969112259840879138546804858578649720196937271185780097348307953387846522 | [
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22.018950874913383
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[
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7.5
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[
2.865474695533224,
1.6543825868221682,
9.839650291637794
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[
-9.... | [
true,
true,
true
] | HORh13Y3 | HORh13Y3 | A13B3CD | [
"H",
"O",
"Rh",
"Y"
] | [
0.05555555555555555,
0.05555555555555555,
0.7222222222222222,
0.16666666666666666
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45,
45,
39,
45,
45,
45,
39,
45,
45,
45,
39,
45,
45,
45,
45,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
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[
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21.83837205662282
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[
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[
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[
1.3958768508360588,
0.8059098755857654,
9.779457352207608
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[
4.1876305525081765,
... | [
true,
true,
true
] | HOPd12V4 | HOPd12V4 | A12B4CD | [
"H",
"O",
"Pd",
"V"
] | [
0.05555555555555555,
0.05555555555555555,
0.6666666666666666,
0.2222222222222222
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46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
23,
23,
23,
23,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
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[
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[
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[
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7.5
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[
2.74298004459146,
1.5836602671266509,
9.73963382796191
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[
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true,
true,
true
] | HIr3ORe13 | HIr3ORe13 | A13B3CD | [
"H",
"Ir",
"O",
"Re"
] | [
0.05555555555555555,
0.16666666666666666,
0.05555555555555555,
0.7222222222222222
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75,
75,
77,
75,
75,
75,
77,
75,
75,
75,
77,
75,
75,
75,
75,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
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[
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0.8254328478867903,
9.834676656619493
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[
4.28907489232858,
0.825... | [
true,
true,
true
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"O",
"W"
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0.2222222222222222,
0.05555555555555555,
0.05555555555555555,
0.6666666666666666
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74,
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74,
74,
74,
74,
74,
47,
47,
47,
47,
74,
74,
74,
74,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
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[
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[
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[
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7.500000000000001
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[
1.3575647321599504,
0.7837903635548895,
... | [
true,
true,
true
] | HMo4OOs12 | HMo4OOs12 | A12B4CD | [
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"Mo",
"O",
"Os"
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0.05555555555555555,
0.2222222222222222,
0.05555555555555555,
0.6666666666666666
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76,
76,
76,
76,
76,
76,
76,
42,
42,
42,
42,
76,
76,
76,
76,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
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[
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4.884884860140094,
0
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[
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[
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[
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7.500000000000002
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[
1.4101447944811052,
0.8141474766900156,
9... | [
true,
true,
true
] | HOPt12Zr4 | HOPt12Zr4 | A12B4CD | [
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"O",
"Pt",
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0.05555555555555555,
0.05555555555555555,
0.6666666666666666,
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78,
78,
78,
78,
78,
40,
40,
40,
40,
78,
78,
78,
78,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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[
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[
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7.500000000000001
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[
1.3599457542273317,
0.7851650472864384,
... | [
true,
true,
true
] | HAg4ORh12 | Ag4HORh12 | A12B4CD | [
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0.05555555555555555,
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45,
45,
45,
47,
47,
47,
47,
45,
45,
45,
45,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
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[
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[
4.084525202259433,
0... | [
true,
true,
true
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"H",
"O",
"Ru"
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0.2222222222222222,
0.05555555555555555,
0.05555555555555555,
0.6666666666666666
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44,
44,
44,
44,
44,
44,
44,
44,
44,
24,
24,
24,
24,
8,
1
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0,
0
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[
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0... | [
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true,
true
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"O",
"Ru"
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0.05555555555555555,
0.2222222222222222,
0.05555555555555555,
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44,
77,
77,
77,
77,
44,
44,
44,
44,
8,
1
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0,
0
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[
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0.8141474766900156,
9... | [
true,
true,
true
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"O",
"Pt",
"Rh"
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0.05555555555555555,
0.05555555555555555,
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78,
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78,
78,
78,
78,
45,
45,
45,
8,
1
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0
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[
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0.825... | [
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true,
true
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"W"
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49,
49,
49,
49,
74,
74,
74,
74,
8,
1
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0
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0.8059098755857654,
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[
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true,
true
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0.2222222222222222,
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46,
46,
46,
77,
77,
77,
77,
8,
1
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1.5602848617922558,
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[
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true,
true
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82,
28,
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28,
82,
28,
28,
28,
82,
28,
28,
28,
28,
8,
1
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0,
0
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[
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[... | [
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true,
true
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46,
47,
46,
46,
46,
46,
8,
1
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[
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true
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73,
73,
73,
73,
28,
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28,
28,
8,
1
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0
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1
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78,
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1
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[
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true
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79,
79,
24,
79,
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79,
24,
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1
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[
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1
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1
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0,
0,
0
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PO_1225821709928771644643888 | 12258217099287716446438881173649206723732077225152316975066044903307154271611407704136302911803157082444349799631046172682224480862470442820768270462025100 | 2025-04-16T22:03:29 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.638249 | null | null | null | null | CO_1022359620350806096396669 | 10223596203508060963966697469987211857566628354101262050426605955502439582369997183606559710011933378131079463731519068827942639014866495952678080757250434 | 250766521555893187144353537484575724853939680117049927058040632467123598313833311054752766270568972964246863278163728950355667432115580631246587872415098 | [
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[
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true,
true,
true
] | HAu12ORh4 | Au12HORh4 | A12B4CD | [
"Au",
"H",
"O",
"Rh"
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0.6666666666666666,
0.05555555555555555,
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79,
79,
45,
45,
45,
45,
79,
79,
79,
79,
8,
1
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0,
0
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PO_6791485549399698938058361 | 6791485549399698938058361637150598705106335424152210285539096773282227466841203759267466280585717515427060757041990748715085690096312333474868511052037199 | 2025-04-16T21:38:17 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.667888 | null | null | null | null | CO_7174197899360387508171566 | 7174197899360387508171566389775746211197451166491466625025786532381026309989978218411339292813003809417988344354560700935121532643968979456357875497830066 | 7701047509171048815624765225496877984003036894217979059254686906289108502888417364622940459404200401218716696022631449628508866660655503412397143698224593 | [
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[
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[
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[
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0.7837903635548895,
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true,
true,
true
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"Mn",
"O",
"Os"
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0.05555555555555555,
0.2222222222222222,
0.05555555555555555,
0.6666666666666666
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76,
76,
76,
76,
76,
76,
76,
76,
76,
25,
25,
25,
25,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
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PO_1227548014177551692340245 | 12275480141775516923402458404316296901294596518322915187844294089046795282773085839552877408658236645222373466556041863660114430100079060068626392394482883 | 2025-04-16T17:54:01 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.541341 | null | null | null | null | CO_1850709659254685586249648 | 185070965925468558624964815703195621616521086292858825192328173435944059819758317029234977973237774405178370590236291082059754734957028790552311988509057 | 9977708050795192636601452099649549221661883147401130337285961607229435781880278420000262110349949341656621097364136074161732175426293543877170862987329378 | [
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[
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[
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1.6120246421825994,
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[
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... | [
true,
true,
true
] | HOPt12Ru4 | HOPt12Ru4 | A12B4CD | [
"H",
"O",
"Pt",
"Ru"
] | [
0.05555555555555555,
0.05555555555555555,
0.6666666666666666,
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44,
78,
78,
78,
44,
78,
78,
78,
44,
78,
78,
78,
44,
8,
1
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0,
0
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PO_1229923603475400909384072 | 12299236034754009093840729535160393869710339307342067143682351777452167885844311416180309209091226595147437931807505628893546862880302010560760616291950019 | 2025-04-16T15:44:05 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.174246 | null | null | null | null | CO_3447048129626469179621262 | 3447048129626469179621262363543585590999213607238354124911303540119890845222909361549866011784921117259407446372779734066317165829456324988916391783557765 | 3025478851617454546744804326884559883739450418457026218724190506438686600352452743125939348520969944979850144547555159066046646609202088101751894923838728 | [
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[
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[
1.3599457542273317,
0.7851650472864384,
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true,
true,
true
] | HOOs2Rh14 | HOOs2Rh14 | A14B2CD | [
"H",
"O",
"Os",
"Rh"
] | [
0.05555555555555555,
0.05555555555555555,
0.1111111111111111,
0.7777777777777778
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45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
76,
76,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
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PO_6814118012792663324071087 | 6814118012792663324071087023062796503359109314387582769653451314369693352058153845071246705034612712211117803881092448928331352194209851993118236561481306 | 2025-04-16T17:48:04 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.54593 | null | null | null | null | CO_7169308602279835012536784 | 7169308602279835012536784331566508376356156804484517767072029144435268329264436354520671706773576027109031167015869382549657110992893494879794457836568604 | 12311395174139979533677632027186656506005418667100322262819866780545486207041656060100674940915958692191513438474977765416670012493151294817214418632576178 | [
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[
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[
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[
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7.499999999999999
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[
2.61519432300868,
1.5098831463722422,
9.63... | [
true,
true,
true
] | HAg4Ni12O | Ag4HNi12O | A12B4CD | [
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"H",
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"O"
] | [
0.2222222222222222,
0.05555555555555555,
0.6666666666666666,
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47,
28,
28,
28,
47,
28,
28,
28,
47,
28,
28,
28,
47,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
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[
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[
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[
1.4101447944811052,
0.8141474766900156,
9... | [
true,
true,
true
] | HCr4OPt12 | Cr4HOPt12 | A12B4CD | [
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"H",
"O",
"Pt"
] | [
0.2222222222222222,
0.05555555555555555,
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78,
78,
78,
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24,
24,
24,
24,
78,
78,
78,
78,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
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[
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] | [
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[
2.7438448104532367,
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[
1.33226... | [
true,
true,
true
] | HOPd3Re13 | HOPd3Re13 | A13B3CD | [
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"O",
"Pd",
"Re"
] | [
0.05555555555555555,
0.05555555555555555,
0.16666666666666666,
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46,
75,
75,
75,
46,
75,
75,
75,
46,
75,
75,
75,
75,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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PO_6872357209927799434670182 | 6872357209927799434670182234888078410482485007992085654362362122010486772958492138672894525175899032231978647411192520122704241531942874128427275753859743 | 2025-04-16T18:49:16 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.498464 | null | null | null | null | CO_5973307937107021014132585 | 597330793710702101413258500484303439287696728570325452821459843758389198711126307687441350231156879666219748747140910887538929600764540842546393000213287 | 5258760502275498895038852621797670070807682663429393486024723672440813858580389338207765150368208329435253368227510250476587427135316234821149132753189854 | [
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0
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[
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[
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7.5
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[
2.5539846839604268,
1.474543744790734,
9.585319762195... | [
true,
true,
true
] | HNi13OTi3 | HNi13OTi3 | A13B3CD | [
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"Ti"
] | [
0.05555555555555555,
0.7222222222222222,
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28,
22,
28,
28,
28,
28,
8,
1
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true
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[
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true
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[
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true,
true
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0.6666666666666666,
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1
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[
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true,
true
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77,
77,
79,
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1
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[
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true
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1
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[
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true
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1
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[
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true,
true
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0.6666666666666666,
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78,
78,
78,
78,
78,
73,
73,
73,
73,
78,
78,
78,
78,
8,
1
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0,
0
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PO_6922297861974592693178334 | 6922297861974592693178334476545457641861059541431520030560223344707155273799138570345490758698652267083371913315289422292116789598923769327366476086251084 | 2025-04-16T18:35:01 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.892623 | null | null | null | null | CO_5248810823167843866133393 | 5248810823167843866133393171080472895379627611111900351707321373280392737759733853728161148056629482879979965593497583271106838267019815237731009907407678 | 5753596924376576202824245582707430262591950237665467801841100905673424738133582077864359492014333696803191077504197654731472015071906714031479430613896486 | [
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[
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true,
true,
true
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"Pd"
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0.6666666666666666,
0.05555555555555555,
0.05555555555555555,
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47,
47,
47,
47,
47,
47,
46,
46,
46,
46,
8,
1
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0,
0
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PO_1241847400219033619927253 | 12418474002190336199272539975406541862765428884490920073324002416235238889636559684765363551764775223041888784159328280136537768410411322813735358219162921 | 2025-04-16T15:23:08 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.673903 | null | null | null | null | CO_6942324758967296146965132 | 6942324758967296146965132235158927376092231267054992537867731480195348595744462159023158398971956289350281700846280395831839958843268598515326681136720613 | 3075038330669114650281963162021741789143513225392540727921109599539409196001544075405170657307184288943250524256773779476532718262089483084625661106235793 | [
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[
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[
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0... | [
true,
true,
true
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"O",
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0.05555555555555555,
0.05555555555555555,
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44,
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44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
8,
1
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0,
0
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[
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[
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true,
true,
true
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"H",
"O",
"Pt"
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0.2222222222222222,
0.05555555555555555,
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0.6666666666666666
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47,
78,
78,
78,
47,
78,
78,
78,
47,
78,
78,
78,
47,
8,
1
] | 18 | 4 | 0 | [
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0,
0
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[
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[
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true,
true
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0.05555555555555555,
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28,
28,
28,
28,
28,
28,
76,
76,
8,
1
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0,
0
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[
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[
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[
2.889699037069387,
1.6683685169290128,
9.859429383677297
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[
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true,
true,
true
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"O",
"Os"
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0.6666666666666666,
0.05555555555555555,
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76,
79,
79,
79,
76,
79,
79,
79,
76,
79,
79,
79,
76,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
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[
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[
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0.8059098755857654,
9.779457352207608
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[
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true,
true,
true
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"Pt"
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0.05555555555555555,
0.05555555555555555,
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78,
78,
78,
78,
46,
46,
46,
46,
8,
1
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0,
0
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[
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[
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[
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true,
true,
true
] | HNi16O | HNi16O | A16BC | [
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28,
28,
28,
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28,
28,
8,
1
] | 18 | 3 | 0 | [
0,
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0
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[
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7.5
],
[
1.393398760324665,
2.41343744808581,
7.499999999999999
],
[
-1.3933987603246656,
2.4134374480858094,
7.499999999999999
],
[
2.7867975206493307,
1.60895829872387... | [
true,
true,
true
] | HAg4Ir12O | Ag4HIr12O | A12B4CD | [
"Ag",
"H",
"Ir",
"O"
] | [
0.2222222222222222,
0.05555555555555555,
0.6666666666666666,
0.05555555555555555
] | [
77,
77,
77,
47,
77,
77,
77,
47,
77,
77,
77,
47,
77,
77,
77,
47,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_63"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/8699/MD_1002200937084647621728699.json | null | {"id": "MD_1002200937084647621728699", "hash": "10022009370846476217286997329167129917790900330630722019216218492134378532548975433153739522625129811532731128850261655294263468344628663397455683935814035"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_7035602021126778611078985 | 7035602021126778611078985768629742333803095014803611203490535258613163503021222906862428711739743542778553556240031677641407437864244831681472040598602238 | 2025-04-17T18:26:41 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.850036 | null | null | null | null | CO_2209170578782887035135000 | 2209170578782887035135000905557461825769834432901927334488812310187249225682658232739335431732795430990232979168512622170862802793308214640102808073814189 | 4802293311510964964765392662699472484949440894378038903018959626373627012845098083434223536723007636816549013321115623985041133261558156816040861100248730 | [
[
5.7590875589208315,
0,
0
],
[
-2.8795437794604153,
4.987516128644351,
0
],
[
0,
0,
22.053412951683395
]
] | [
[
0,
0,
7.5
],
[
2.879543779460416,
0,
7.500000000000001
],
[
1.4397718897302085,
2.4937580643221753,
7.500000000000001
],
[
-1.4397718897302076,
2.4937580643221753,
7.5
],
[
2.8795437794604166,
1.6625053762147834,
9.851137650561132
],
... | [
true,
true,
true
] | HAg12Ir4O | Ag12HIr4O | A12B4CD | [
"Ag",
"H",
"Ir",
"O"
] | [
0.6666666666666666,
0.05555555555555555,
0.2222222222222222,
0.05555555555555555
] | [
47,
47,
47,
77,
47,
47,
47,
77,
47,
47,
47,
77,
47,
47,
47,
77,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_611"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/8945/MD_6986168805103364909478945.json | null | {"id": "MD_6986168805103364909478945", "hash": "6986168805103364909478945419481030798884286151235503922545219785337507047416802118680185016489648339511599250310570429016714433570380103878566387552216674"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_7045629806457107822463563 | 70456298064571078224635635557468491595181704330075804627417735643159249373810141907611096441587129838412311027625981135684662679888610474121988772727270 | 2025-04-16T20:20:36 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.774958 | null | null | null | null | CO_9610721438495263963203905 | 9610721438495263963203905210163474749890446681356563279710043094682886601878261323887324608519145776722848932163821567237366094304848507885313454633783229 | 10266638722983465583496902382079065448792083603472145105573025197649406052600293017627601351656965279224992615693523079789461793270457274328508434217716293 | [
[
5.160336127687838,
0,
0
],
[
2.580168063843919,
4.468982178644286,
0
],
[
0,
0,
21.320095207042414
]
] | [
[
0,
0,
7.500000000000001
],
[
2.580168063843919,
0,
7.500000000000001
],
[
1.2900840319219595,
2.234491089322143,
7.500000000000001
],
[
3.8702520957658786,
2.234491089322143,
7.500000000000001
],
[
1.2900840319219595,
0.7448303631073809,
... | [
true,
true,
true
] | HCu14OPt2 | Cu14HOPt2 | A14B2CD | [
"Cu",
"H",
"O",
"Pt"
] | [
0.7777777777777778,
0.05555555555555555,
0.05555555555555555,
0.1111111111111111
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
78,
78,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_446"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/9344/MD_1672639719829468305899344.json | null | {"id": "MD_1672639719829468305899344", "hash": "1672639719829468305899344913943121138150996619211535230487191637737180321319515016060276389489761057774415972591673978209633482055739539314850441881384051"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1255475074131768333229486 | 12554750741317683332294860285733228848903961691397660304839435780135782905788526515254397718980126937005044330502893727765028802556822443003953907715171853 | 2025-04-16T20:47:06 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.28667 | null | null | null | null | CO_2556894503404019453579233 | 2556894503404019453579233406501515964268598716577516579165952609201134275860029841610149361850947761956281213871633955011937764966499751577808741456175944 | 4039154592339604747338346987790182185480965521545604257762557159479844254128584927083393626597300159233604024931062281903793402712479913754131665895633995 | [
[
5.490886429026748,
0,
0
],
[
2.745443214513374,
4.755247136832383,
0
],
[
0,
0,
21.724934993344185
]
] | [
[
0,
0,
7.499999999999999
],
[
2.745443214513374,
0,
7.499999999999999
],
[
1.372721607256687,
2.3776235684161917,
7.499999999999999
],
[
4.118164821770061,
2.3776235684161917,
7.499999999999999
],
[
1.372721607256687,
0.7925411894720639,
9... | [
true,
true,
true
] | HIr12ORe4 | HIr12ORe4 | A12B4CD | [
"H",
"Ir",
"O",
"Re"
] | [
0.05555555555555555,
0.6666666666666666,
0.05555555555555555,
0.2222222222222222
] | [
77,
77,
77,
77,
77,
77,
77,
77,
75,
75,
75,
75,
77,
77,
77,
77,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_601"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/4249/MD_5776062435365806775634249.json | null | {"id": "MD_5776062435365806775634249", "hash": "5776062435365806775634249196010803702834390986869391385829002833427953381900545654890754957930205194191195602418698793984112908225417109912924167723822483"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1259139316053302989976263 | 12591393160533029899762635254373609089909479120127414851599331820843210339661272859550931978142529241397819380845838464718247886537233643930468113265205464 | 2025-04-16T21:52:07 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.88598 | null | null | null | null | CO_6174848801123105543460229 | 6174848801123105543460229280386400672110128542896747299309754332180239063870838280098763802808774042903165922348897133331390601135797511828607247417010974 | 7989368637677947622663088136194269941681568862280678268446895923430052208858426710870260049058440741359098962143886171096107591330517386598173677388670059 | [
[
5.446033603012578,
0,
0
],
[
2.723016801506289,
4.716403450072589,
0
],
[
0,
0,
21.670001724715913
]
] | [
[
0,
0,
7.5
],
[
2.723016801506289,
0,
7.5
],
[
1.3615084007531446,
2.3582017250362943,
7.5
],
[
4.084525202259433,
2.3582017250362943,
7.5
],
[
1.3615084007531446,
0.7860672416787647,
9.723333908238638
],
[
4.084525202259433,
0... | [
true,
true,
true
] | HOPt4Ru12 | HOPt4Ru12 | A12B4CD | [
"H",
"O",
"Pt",
"Ru"
] | [
0.05555555555555555,
0.05555555555555555,
0.2222222222222222,
0.6666666666666666
] | [
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
78,
78,
78,
78,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_420"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/1794/MD_4828284550299189311021794.json | null | {"id": "MD_4828284550299189311021794", "hash": "4828284550299189311021794249218985777787054800317677617794738225162647707596168583720091095802439224808813954221166836424372147047795824551590476036887272"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1259499992614836906170830 | 12594999926148369061708305727348611764790283096357805349109713930021417940636247034155581583590425672195441569576166926396283540148031898235605455529606056 | 2025-04-16T21:51:46 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.923549 | null | null | null | null | CO_3511557651379276578164831 | 3511557651379276578164831403175186710908403108490488048941164489607586089739837620233081142045315039782430445553557067571026797620347074558406732760388686 | 1586287499973325696193425029548473860002320417116101435427998588654923465443042525279550172602835976789198584884532682678797087045781013757966576223193696 | [
[
5.977690711475268,
0,
0
],
[
-2.9888453557376335,
5.176832012103858,
0
],
[
0,
0,
22.32114604164447
]
] | [
[
0,
0,
7.500000000000001
],
[
2.988845355737634,
0,
7.5
],
[
1.4944226778688172,
2.588416006051929,
7.5
],
[
-1.4944226778688168,
2.588416006051929,
7.500000000000002
],
[
2.988845355737634,
1.7256106707012857,
9.940382013881491
],
[
... | [
true,
true,
true
] | HLa3OPd13 | HLa3OPd13 | A13B3CD | [
"H",
"La",
"O",
"Pd"
] | [
0.05555555555555555,
0.16666666666666666,
0.05555555555555555,
0.7222222222222222
] | [
46,
46,
46,
57,
46,
46,
46,
57,
46,
46,
46,
57,
46,
46,
46,
46,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_11"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/2484/MD_3150646943933546069052484.json | null | {"id": "MD_3150646943933546069052484", "hash": "3150646943933546069052484855666665716846011991094351452198614298124541688913517016839254003926336447925297413889350995680316866438831374012428668200749482"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
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