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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[... | [
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[... | [
true,
true,
true
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[
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1.224884... | [
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true,
true
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7,
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... | [
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true,
true
] | C20H3Ca18N36O | C20Ca18H3N36O | A36B20C18D3E | [
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[... | [
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true,
true
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... | 71 | 6 | 0 | [
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true,
true
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... | 83 | 7 | 0 | [
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[
3... | [
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true,
true
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... | 65 | 4 | 0 | [
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true
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[
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true
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true
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true
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... | [
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true
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true
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true,
true
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PO_4934407450867304697250133 | 4934407450867304697250133336398244177994131122952528873966593437938161131637784065471192060324925304767082928396105992934159892497906337226584852079947076 | 2025-04-16T16:08:27 | DS_6dcul0b17524_0 | 1 | VASP | DFT-rPBE | -2.223309 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1039873512508194908244919 | 10398735125081949082449197188387682716939993988779200828996805661082641456230759918402903211642260456682645144629284728581989667553239071364825288439851736 | 2397234453934057151723669970455262809057464049506702238539955493192477925724464687035272218350680932763165841051093831022494010235176188969243323696622161 | [
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[
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[
12.165618896... | [
true,
true,
true
] | HNSe24Ti6Zr6 | HNSe24Ti6Zr6 | A24B6C6DE | [
"H",
"N",
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"Ti",
"Zr"
] | [
0.02631578947368421,
0.02631578947368421,
0.631578947368421,
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34,
34,
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34,
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7,
1
] | 38 | 5 | 0 | [
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0
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"ocp100k_114095",
"ocp100k_139038",
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PO_4934620527648871966673990 | 4934620527648871966673990768447414363870768328102994825336194117352538510659446339924998371199199748505256090634543993857692177346346002429989299658705319 | 2025-04-16T19:01:02 | DS_6dcul0b17524_0 | 1 | VASP | DFT-rPBE | -3.62855 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5452134086590362543084854 | 545213408659036254308485479723175643051637952917278913657032001695268258259568483205138362859537986428863438776729240969021717429279868057413125403761095 | 8920424659280126263111758870127679026473201666448272701367205457185475256688524504138921757507326682655287906429066309325684522003045875143254298284487965 | [
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[
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[
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[
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[
4.93184232711792,
1.0702899694... | [
true,
true,
true
] | C2H3In40O2Y40 | C2H3In40O2Y40 | A40B40C3D2E2 | [
"C",
"H",
"In",
"O",
"Y"
] | [
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49,
49,
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49,
... | 87 | 5 | 0 | [
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0,
0
] | [
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PO_4934961129989308714806276 | 4934961129989308714806276819198776825916357230437895325774230958110996259574621484982203206332704925229378038590133934360037665885861772488410293379744273 | 2025-04-16T16:54:17 | DS_6dcul0b17524_0 | 1 | VASP | DFT-rPBE | -0.708452 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6044316004602631959674522 | 6044316004602631959674522982780223882470449748268319893988630176397944749790238408154200274272831898421234863495921121732911603816474044393190877940942805 | 4137482491868290861968414347799090721863572239521815961532216121938132930669088020467757837208704449112850972840470813287104414092411638553184810092675501 | [
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[
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[
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38.42717742919922
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[
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[
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[
5.068230152130127,
1.6779439449310303,
17.618440628051758
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... | [
true,
true,
true
] | C2HCl48Tc16 | C2Cl48HTc16 | A48B16C2D | [
"C",
"Cl",
"H",
"Tc"
] | [
0.029850746268656716,
0.7164179104477612,
0.014925373134328358,
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17,
17,
17,
17,
43,
43,
43,
43,
43,
... | 67 | 4 | 0 | [
0,
0,
0
] | [
"ocp10k_7613",
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PO_4934931894022150150547782 | 4934931894022150150547782408811591928420522256045945470297984931301351202866084654727880919329489892395303847873374309402617645032305044455160071293957760 | 2025-04-17T17:56:16 | DS_6dcul0b17524_0 | 1 | VASP | DFT-rPBE | -2.483225 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3140665934215946241998339 | 3140665934215946241998339075726537399409219872021307895739111381104339937465842401102869983857238117185409098279924536582815524303537465695422936047616569 | 2054553873442708973439325552761847742649558887385348083642225592232302538211939832241304005300130372329343655971855324633821050147145617675830748298842663 | [
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[
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[
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[
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[
0,
5.470751762390137,
16.231019973754883
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[
1.7593849897384644,
7.3... | [
true,
true,
true
] | CH4Au36Hf36N2O | Au36CH4Hf36N2O | A36B36C4D2EF | [
"Au",
"C",
"H",
"Hf",
"N",
"O"
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0.45,
0.0125,
0.05,
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79,
79,
79,
79,
79,
79,
79,
79,
79,
... | 80 | 6 | 0 | [
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0,
0
] | [
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"ocp100k_132327",
"ocp100k_107384",
"ocp_all_492655",
"ocp_all_467712"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4931966222852419074606222 | 4931966222852419074606222544754258321840796937022314487857561905901337961818396696871770596707161405650878020819357801895119440928115667740332658207322794 | 2025-04-16T18:34:37 | DS_6dcul0b17524_0 | 1 | VASP | DFT-rPBE | -0.170177 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9387985819758153952635783 | 9387985819758153952635783853928817114217783962634098558679049674097438306652718823544987645498640727247654610441547087888679464186800779929922409936193510 | 5844134944055997560298942112370679054338555134011327900078396848579691819914957347439712747347663287785910884426564355395998965724085456668901121289715079 | [
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[
0,
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0
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[
0,
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34.2515869140625
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[
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[
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[
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4.941535472869873,
17.04463005065918
],
[
4.941535472869873,
2.4707677364349365,
... | [
true,
true,
true
] | Cd8K8NSb8 | Cd8K8NSb8 | A8B8C8D | [
"Cd",
"K",
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"Sb"
] | [
0.32,
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0.04,
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48,
51,
51,
51,
51,
51,
51,
51,
51,
7
] | 25 | 4 | 0 | [
0,
0,
0
] | [
"ocp10k_7572",
"ocp100k_7572",
"ocp_all_7572"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4931864655694585809851598 | 4931864655694585809851598911219455946812625605892769382651110241489131971613489279629112225120911184865976026084931724794563655752878537763073062352662084 | 2025-04-16T17:13:47 | DS_6dcul0b17524_0 | 1 | VASP | DFT-rPBE | -1.571183 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1124883537111690722092779 | 11248835371116907220927799467246614113744015543446733382284890307783482291850597229366330421976627207022059527671282414796938847331868463363156577984518845 | 4943209806991454359240416357440933258652445854495452844200191675858193943200920988673147647982161306660461585339333453657454825436803680708775912158908807 | [
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[
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0
],
[
0,
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37.34813690185547
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] | [
[
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[
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[
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],
[
5.693233013153076,
3.519390344619751,
15.172679901123047
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[
... | [
true,
true,
true
] | CH4Hf16N2OPd48 | CH4Hf16N2OPd48 | A48B16C4D2EF | [
"C",
"H",
"Hf",
"N",
"O",
"Pd"
] | [
0.013888888888888888,
0.05555555555555555,
0.2222222222222222,
0.027777777777777776,
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46,
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46,
46,
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46,
... | 72 | 6 | 0 | [
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0,
0
] | [
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"ocp100k_123408",
"ocp100k_148351",
"ocp_all_483736",
"ocp_all_508679"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4936950332001634827681625 | 4936950332001634827681625538418070971925543755646209901510323958129409066660968150171631372073652749945922717681983868539820538775182984283488009239136655 | 2025-04-16T22:04:30 | DS_6dcul0b17524_0 | 1 | VASP | DFT-rPBE | -2.193136 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6171621550950038317743531 | 6171621550950038317743531260696619317610474290947869553229521236377552426465246135076764213883844646438572545886803914088417514497630721782867034585859053 | 6405710360794145218650127534162803981807571893725389597910302060747314751335056114690069352264223605430660427381704198716973009959213766363168894291883949 | [
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[
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[
0,
0,
35.361106872558594
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] | [
[
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[
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[
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19.153932571411133
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[
-5.0273662566269195e-8,
7.473866939544678,
19.153932571411133
... | [
true,
true,
true
] | CH3Cd24OY12 | CCd24H3OY12 | A24B12C3DE | [
"C",
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"H",
"O",
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] | [
0.024390243902439025,
0.5853658536585366,
0.07317073170731707,
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48,
48,
48,
48,
48,
6,
1,
1,
1,
8
] | 41 | 5 | 0 | [
0,
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0
] | [
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"ocp100k_127889",
"ocp100k_102946",
"ocp_all_488217",
"ocp_all_463274"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4936699744220947240053036 | 493669974422094724005303629272714802039898756390745629390295551296093912234582561637056354761158515755809225108692197708486287736142896270451190094929659 | 2025-04-16T15:09:29 | DS_6dcul0b17524_0 | 1 | VASP | DFT-rPBE | -1.521245 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3695981151395196462761654 | 3695981151395196462761654106530753181403514105084321140838166560297187508550828655662185695698751998396559251668402366028562164378538318552588414519176477 | 7395395463265684883036791233755637195809678661314985423112597142081905384396095281086737810940400988421582744590877805826417816159571537595255721962427343 | [
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[
0,
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0
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[
0,
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33.558406829833984
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] | [
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[
0,
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[
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[
0,
4.423908233642578,
11.656161308288574
],
[
0,
7.220442295074463,
20.04576301574707
],
[
... | [
true,
true,
true
] | C2H2O2Rh72Sc24 | CHORh36Sc12 | A36B12CDE | [
"C",
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"O",
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PO_4930524030123901083926245 | 4930524030123901083926245571603438760362600336991970695793796275815267354181002096956431550287306455511169690875865874873224925562260983897166206329707284 | 2025-04-16T21:13:40 | DS_6dcul0b17524_0 | 1 | VASP | DFT-rPBE | -2.410705 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1139911122608562211278765 | 11399111226085622112787658123200633061720463650867365832113774142323235129818369228770433554426052351855698593747058312752772602401593753541900063666397349 | 7993179612427001123118855830342789997435404252268462020996173646237329972221510056536912148262472383144966270373388803567418852806079198061079663794287420 | [
[
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[
0,
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0
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[
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[
0.9563916921615601,
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[
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[
0.9563916921615601,
6.720208644866943,
16.69256019592285
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[
... | [
true,
true,
true
] | C2H2ORu32Si48 | C2H2ORu32Si48 | A48B32C2D2E | [
"C",
"H",
"O",
"Ru",
"Si"
] | [
0.023529411764705882,
0.023529411764705882,
0.011764705882352941,
0.3764705882352941,
0.5647058823529412
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14,
14,
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14,
14,
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14,
14,
14,
14,
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
44,
44,
44,
44,
44,
... | 85 | 5 | 0 | [
0,
0,
0
] | [
"ocp10k_29342",
"ocp10k_54285",
"ocp100k_144285",
"ocp100k_119342",
"ocp_all_479670",
"ocp_all_504613"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4930570110836134834662430 | 49305701108361348346624300822665036897274542109321135234483599973144745144981600044689386316671687081505613273802583808436760676557051405055819660569569 | 2025-04-16T18:39:28 | DS_6dcul0b17524_0 | 1 | VASP | DFT-rPBE | -0.676773 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1030840893610018254363813 | 10308408936100182543638137894195283236835444138979705415626793272821142609656691178045045318651592548998728100505658866586352819368778362362290645125116137 | 5586930550427602269619874022464560406883865223414865079323166485411618606064976986359456331873025761022256742666208951085247831970815233035535733592727656 | [
[
13.251313209533691,
0,
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],
[
0,
14.772907257080078,
-3.8446905612945557
],
[
0,
0,
30.757524490356445
]
] | [
[
4.727001667022705,
13.834724426269531,
8.810749053955078
],
[
11.35265827178955,
13.834724426269531,
4.966058731079102
],
[
1.8986546993255615,
0.9381830096244812,
12.655439376831055
],
[
8.524311065673828,
0.9381830096244812,
8.810749053955078
],
[
... | [
true,
true,
true
] | CH2N16S24Y32 | CH2N16S24Y32 | A32B24C16D2E | [
"C",
"H",
"N",
"S",
"Y"
] | [
0.013333333333333334,
0.02666666666666667,
0.21333333333333335,
0.32,
0.4266666666666667
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 75 | 5 | 0 | [
0,
0,
0
] | [
"ocp10k_32457",
"ocp10k_57400",
"ocp100k_122457",
"ocp100k_147400",
"ocp_all_482785",
"ocp_all_507728"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4930775709576890093082284 | 493077570957689009308228454214952625861013850839475659343927742363812378524120165843258384413325872021114266950708826115657881389550129722334561867885060 | 2025-04-16T17:11:10 | DS_6dcul0b17524_0 | 1 | VASP | DFT-rPBE | -1.237554 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7288595292684161967334985 | 7288595292684161967334985426995302714396993622939390605969768364845531045999630814926748302935483427321497061192437108959444722494190610940509621682165470 | 10230479456414815706825107055243469833332076234621859110421349117814774557090397167072790640756817180187966343276260999176181280232029546975671916797634610 | [
[
11.165850639343262,
0,
0
],
[
-0.12423090636730194,
11.165159225463867,
0
],
[
0,
0,
31.405614852905273
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] | [
[
2.7914626598358154,
0,
18.647083282470703
],
[
5.551867485046387,
2.791289806365967,
14.721382141113281
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[
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2.791289806365967,
18.647083282470703
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[
2.7914626598358154,
0,
14.721382141113281
],
[
2.7293472290039062,
... | [
true,
true,
true
] | C2H3Al16O2Pt48 | Al16C2H3O2Pt48 | A48B16C3D2E2 | [
"Al",
"C",
"H",
"O",
"Pt"
] | [
0.22535211267605634,
0.028169014084507043,
0.04225352112676056,
0.028169014084507043,
0.676056338028169
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13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
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13,
13,
13,
13,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
... | 71 | 5 | 0 | [
0,
0,
0
] | [
"ocp10k_1953",
"ocp100k_1953",
"ocp_all_1953"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4914111371380867806125136 | 4914111371380867806125136318713243563662697595179504706748551459434595166330584512174819878839349658804808057948386100924900979148140998425012597948954619 | 2025-04-16T20:20:36 | DS_6dcul0b17524_0 | 1 | VASP | DFT-rPBE | -3.013872 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1103891661796204200247960 | 11038916617962042002479604036198001732790273696530331514102891839044425431270557329658325972257714227034671464809172897249890689844892441247051713621628522 | 2090447119657759667499932179511073957259502941149461292196358753121918022664394867341727844858569528900948878836351146063051724174052472283070561303288463 | [
[
10.733878135681152,
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[
0,
12.257381439208984,
4.085793972015381
],
[
0,
0,
32.68635177612305
]
] | [
[
0,
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],
[
0,
5.7217535972595215,
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],
[
0,
1.6359596252441406,
16.756704330444336
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[
1.7889797687530518,
8.993695259094238,
18.384429931640625
],
[
1.7889797687530518,
4.907901287078857,
... | [
true,
true,
true
] | C2H2Ni72OW18 | C2H2Ni72OW18 | A72B18C2D2E | [
"C",
"H",
"Ni",
"O",
"W"
] | [
0.021052631578947368,
0.021052631578947368,
0.7578947368421053,
0.010526315789473684,
0.18947368421052632
] | [
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28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
... | 95 | 5 | 0 | [
0,
0,
0
] | [
"ocp10k_25588",
"ocp10k_50531",
"ocp100k_140531",
"ocp100k_115588",
"ocp_all_500859",
"ocp_all_475916"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
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