property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1000720116210188179525268 | 10007201162101881795252687251560804792780860211311228083002415678827208488509759586272060599686465879304081030902455452605037779908741343645660416852198516 | 2025-04-25T20:06:44 | DS_xnio123pebli_0 | 1 | VASP | PBE | -16.235004 | [
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53,
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49,
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PO_1000790905141647558864081 | 10007909051416475588640813726196010306845051905937961422768690939880831197339876219268923352763703852203929422018773783732279426762161759127107668265269168 | 2025-04-25T20:06:44 | DS_xnio123pebli_0 | 1 | VASP | PBE | -76.569721 | [
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[
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0.00036036
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[
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[
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0.04173205
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] | false | null | null | null | null | null | 0.005908 | 0.002497 | null | CO_5455260616209608365655633 | 5455260616209608365655633262860686440988950052855772817196829587600779171531518238509448819594361130254924337002661478737439757550312011694333154142870445 | 7972001163132772251012738199086192949484577360863624871184016045373644446162610817197200027530291316355256090084593839629052002935184920840997112432371885 | [
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[
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... | [
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true,
true
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0.5,
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20,
20,
20,
20,
20,
20,
20,
16,
16,
16,
16,
16,
16,
16,
16
] | 16 | 2 | 3 | [
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1
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] | [
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] | data/MD/8907/MD_1312790840068821804178907.json | null | null | null | {"input": {"ENAUG": 420.852, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "1312790840068821804178907994595761268017154437911991507314737583674013622354914658593876365882722183109554255685429517110446040869408189590226614241792054", "id": "MD_1312790840068821804178907"} |
PO_1000701279416718884964863 | 10007012794167188849648633884441366539365450274211872634721037224671031494546432943178965796216788168024730198940257501153275132713051209703475401729539544 | 2025-04-25T20:35:27 | DS_xnio123pebli_0 | 1 | VASP | PBE | -43.00222 | [
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[
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[
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[
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-0... | [
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],
[
-0.36948339,
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]
] | false | null | null | null | null | null | 0.464802 | 0.18256 | null | CO_9595198600363353123354590 | 959519860036335312335459087694491061207111156071531212224499873339207500360559885044778068065732680649659225596227083631219428144199407286230023188512152 | 5991388687513644459798044637001618943914436856799900286402531532526250450355524691737165181912627357811689420642236315947768963417718153754786637884201401 | [
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0
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[
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[
6... | [
true,
true,
true
] | Pb6Te6 | PbTe | AB | [
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0.5,
0.5
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82,
82,
82,
82,
82,
82,
52,
52,
52,
52,
52,
52
] | 12 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/7509/MD_1183719741332180443397509.json | null | null | null | {"input": {"ENAUG": 391.914, "ENMAX": 297.3075, "PREC": "high", "kpoints": [1, 1, 4]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "11837197413321804433975094852277050038725438356459965721549953554590435594168703934796257246505080296804818055911189275347829670051276527095339545249504509", "id": "MD_1183719741332180443397509"} |
PO_1000764302416618262482510 | 10007643024166182624825103252984944917295421051079355583137734597393062374612157893985832061387635453105765930554934999512368949886034565517082955528314873 | 2025-04-25T20:35:27 | DS_xnio123pebli_0 | 1 | VASP | PBE | -62.269037 | [
[
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0.01240497
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[
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[
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[
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[
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[
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-0.0184235
]
] | false | null | null | null | null | null | 0.019059 | 0.012665 | null | CO_1211050987715892480802118 | 12110509877158924808021181864433731971477600460769157534973716645436519643627915604226378576479457178712565440362735504330698292689719729976717113768831260 | 6576498160653083503952649256895609284702769484577733221171793967346491139170627716842328742027001179692493996782792548752355807333578627115395915996675063 | [
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0
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[
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] | [
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[
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7.139127640122949,
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[
4.... | [
true,
true,
true
] | Re3Te9 | ReTe3 | A3B | [
"Re",
"Te"
] | [
0.25,
0.75
] | [
75,
75,
75,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 12 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000018406__trajectory_0__frame_25"
] | [
"alexandria_id:agm1000018406"
] | data/MD/0673/MD_5322550760413263575080673.json | null | null | null | {"input": {"ENAUG": 370.28, "ENMAX": 282.77875, "PREC": "high", "kpoints": [1, 1, 4]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "5322550760413263575080673602737599242199500218596381624025774622409677654766330531237565393364158962544692092671258589654573394475785175430616838753359795", "id": "MD_5322550760413263575080673"} |
PO_1000725283015837755354840 | 10007252830158377553548408775910799949535894777720547748576725197223613301223634469884508372223459922415902945560841370035856899634599918689786300787656258 | 2025-04-25T14:40:21 | DS_xnio123pebli_0 | 1 | VASP | PBE | -24.929899 | [
[
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0.00051084,
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[
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[
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[
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[
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0.00142... | [
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],
[
-0.02074714,
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0.03001688
]
] | false | null | null | null | null | null | 0.023314 | 0.01692 | null | CO_1106226176729712511421445 | 11062261767297125114214458492541970349219605572778887958107733455683812427791072283947584809092433865274067859870141837554125149156217610713515479883362651 | 6664076175074980723182762785095550545580682186883465041453047038805420701190736070656782226341771190259354350996975795552471351070336535186359454937029436 | [
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[
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[
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[
3.... | [
true,
true,
true
] | In3O3 | InO | AB | [
"In",
"O"
] | [
0.5,
0.5
] | [
49,
49,
49,
8,
8,
8
] | 6 | 2 | 3 | [
1,
1,
1
] | [
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] | [
"alexandria_id:agm1000003569"
] | data/MD/9478/MD_4856315457008499571649478.json | null | null | null | {"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "4856315457008499571649478141796723078173707753460454401887537373731973919807705180990338451282787229907841816247367630033992142133327984999583069587969018", "id": "MD_4856315457008499571649478"} |
PO_1000754309756210127023041 | 10007543097562101270230416151332378981500299390510450559721769623470831066117389718371647614658351054694762102365743702147562964056850454276259474894343328 | 2025-04-25T14:40:21 | DS_xnio123pebli_0 | 1 | VASP | PBE | -44.085939 | [
[
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0.00026573
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[
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[
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[
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[
0.00406255,
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[
-0.00393371,
0.000616... | [
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[
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],
[
-0.00102089,
0.00497193,
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]
] | false | null | null | null | null | null | 0.006174 | 0.004081 | null | CO_9895047645848010702505255 | 9895047645848010702505255564566115244504174084793737167353914534053109814789843879549200346593939275446830160223325983264749887874528664148157464810844414 | 7731694919059540880087204680844746933609279520759291160697544553571896191783000945281419518729298807794645739677213985614176194502254466534365697638262146 | [
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[
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2.50072451
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] | [
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[
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6.384056453607686,
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[
... | [
true,
true,
true
] | Ni4P4 | NiP | AB | [
"Ni",
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] | [
0.5,
0.5
] | [
28,
28,
28,
28,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/2233/MD_1542317711266624463702233.json | null | null | null | {"input": {"ENAUG": 703.443, "ENMAX": 459.93125, "PREC": "high", "kpoints": [1, 1, 15]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "1542317711266624463702233144509912389544719865801076297316630174944692737648711908530298749511414781077669450343967606216063963916233895952443212273836461", "id": "MD_1542317711266624463702233"} |
PO_1000780498279809452666959 | 10007804982798094526669590671232583548229919774577620282367804537408327043632589064149369271052045310202472883840618764306993280479039155705431948996495888 | 2025-04-25T14:40:21 | DS_xnio123pebli_0 | 1 | VASP | PBE | -34.140967 | [
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[
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[
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] | [
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[
0,
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0
],
[
0.00979427,
0,
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]
] | false | null | null | null | null | null | 0.020333 | 0.016012 | null | CO_1239951035061243346120711 | 1239951035061243346120711085845518510651878646453218563158792810147514839102860307765048043971131219723577726888874883944294917542820731466448561131233068 | 1280223353126064553528423995732251692282685743294203222850009132582055542322325348156321108157416388533647794438175618107092664793071711318560644831280796 | [
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[
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5.43189428
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] | [
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[
4.005141297119296,
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] | [
true,
true,
true
] | O2Ta2 | OTa | AB | [
"O",
"Ta"
] | [
0.5,
0.5
] | [
8,
8,
73,
73
] | 4 | 2 | 3 | [
1,
1,
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] | data/MD/6248/MD_3577823684341300026926248.json | null | null | null | {"input": {"ENAUG": 537.243, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 2]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3577823684341300026926248277542832661332821913227856474322116252938270659953351503079663521027109254291924226400901458548543103641151620976989931389342190", "id": "MD_3577823684341300026926248"} |
PO_1000769652667311381851577 | 10007696526673113818515775023431488351987757225688282044106115390098203571093065349103419587649148101983873489755657980962017936507482003166952447763913884 | 2025-04-25T15:53:06 | DS_xnio123pebli_0 | 2 | VASP | PBE | -33.063162 | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
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0
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[
0,
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[
0,
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[
0,
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0
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] | [
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[
0,
-0.04724752,
0
],
[
0,
0,
0.14202872
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_1337671090637137369762258 | 13376710906371373697622588980957418152325579088150850007362505017521115886985037875644808793060861632615985262582414102468740655868994813235097183915664648 | 6270253812853675768001562284028810655152992764909700044836979163520280425370572347100276408036012134276458653387196115851212728032503738479648915231967938 | [
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15,
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[
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0
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[
0,
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12.12852943
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] | [
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[
3.75,
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11.507844416731505
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[
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[
3.75,
6.49519053,
5.443931792940856
],
[
3.75,
6.49519053,
... | [
true,
true,
true
] | Lu3N3 | LuN | AB | [
"Lu",
"N"
] | [
0.5,
0.5
] | [
71,
71,
71,
7,
7,
7
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000017236__trajectory_0__frame_0",
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] | data/MD/0114/MD_6403666390657652345430114.json | null | null | null | {"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 4]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "6403666390657652345430114105768939151526238421585113263260928844220467176686914219112784510445808251605190071090823428440154797946794840201454386373626571", "id": "MD_6403666390657652345430114"} |
PO_1000784314531090559938305 | 10007843145310905599383053359686719965701147162768061282305749477701254478065089545156133506142013689498820772031965238025550758253665157629461265835295905 | 2025-04-25T15:53:06 | DS_xnio123pebli_0 | 1 | VASP | PBE | -82.910893 | [
[
-0.03366996,
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-0.08850066
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[
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0.00335373
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[
0.00287668,
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0.06222484
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[
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[
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0.02403624,
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[
-0.01473858,
-0.0... | [
[
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[
0.05687978,
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],
[
-0.09876723,
-0.22163553,
0.01072081
]
] | false | null | null | null | null | null | 0.096261 | 0.050063 | null | CO_1094364434820571387165935 | 10943644348205713871659351014780935910747206576134633836200807055571782456426548215615607755308349753780985638655260269935091123194226049451707535040984612 | 4788068531399179842381885802806650943092203820023597537318129834088824627591236201982372795151470948547926899263816714652617076148395289964473523239047910 | [
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0
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[
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16.92988573,
0
],
[
0,
0,
10.75068086
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] | [
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5.76146951675117
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[
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[
2.2473472759630813,
5.1427910496043845,
2.3365385722000473
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[
... | [
true,
true,
true
] | Li20Tl20 | LiTl | AB | [
"Li",
"Tl"
] | [
0.5,
0.5
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81
] | 40 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000020048__trajectory_0__frame_55"
] | [
"alexandria_id:agm1000020048"
] | data/MD/5062/MD_6608420857731211716585062.json | null | null | null | {"input": {"ENAUG": 428.394, "ENMAX": 339.56125, "PREC": "high", "kpoints": [1, 1, 4]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "6608420857731211716585062970635013197272560959385680967074635785797670448182405063141281835443167598445075841086850312231230786669089927854644353348367022", "id": "MD_6608420857731211716585062"} |
PO_1000738118967085931589965 | 10007381189670859315899659080469902919420001733431256028343203368547014662531546141411301541621511674021227284673522014864366470046716237242738747466292460 | 2025-04-25T16:00:55 | DS_xnio123pebli_0 | 1 | VASP | PBE | -11.414785 | [
[
-0.00104743,
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0.00209942
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[
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[
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[
-0.00252208,
0.00094814,
-0.0001... | [
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0
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[
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0
],
[
0,
0,
-0.04023667
]
] | false | null | null | null | null | null | 0.006276 | 0.003473 | null | CO_1236048617518871187271777 | 1236048617518871187271777490947398883635639177863104632120128372688407310043178534574258827620472395851387024655836779774694263504526481276753954220065070 | 219816638922295090634608311812475418206943896491444311412896397033411833669141942702159869395513477681453270722645294648050809639191858469407145569220506 | [
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[
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0
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[
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7.5254652
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] | [
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[
4.735872326764495,
5.3001119011513405,
0
],
[
4.564025236306951,
... | [
true,
true,
true
] | K4Tl4 | KTl | AB | [
"K",
"Tl"
] | [
0.5,
0.5
] | [
19,
19,
19,
19,
81,
81,
81,
81
] | 8 | 2 | 3 | [
1,
1,
1
] | [
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] | [
"alexandria_id:agm1000003148"
] | data/MD/4825/MD_5128937448050871819174825.json | null | null | null | {"input": {"ENAUG": 427.853, "ENMAX": 324.02, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "512893744805087181917482589466908098421746151307586563412247257532442820211674112463982647060890973919476367866531691141739543189095752113368521466651671", "id": "MD_5128937448050871819174825"} |
PO_1000790017731793558699596 | 10007900177317935586995961753048168866127924158874609547782352389352531679037472194497156621368603760411407017074299730949783535138704648124409935311486525 | 2025-04-25T16:00:55 | DS_xnio123pebli_0 | 1 | VASP | PBE | -38.254522 | [
[
0.00020574,
0.00644221,
0
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[
0.00221107,
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[
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[
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0
],
[
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]
] | [
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0
],
[
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0
],
[
0,
0,
0.0174332
]
] | false | null | null | null | null | null | 0.006445 | 0.004522 | null | CO_7811512612208498673630672 | 7811512612208498673630672473914842813332070127928934204346510656981958077209968488802652873537809830804393419163000505040117718514633240237895850087079520 | 4589775055361136776529368444059837713606190915232725883659314153030421697165415963366205373319710539063187560121666181640165320874859549726692043166592140 | [
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[
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14.69255818,
0
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[
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3.6251709
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] | [
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[
6.225398096968711,
6.684286340097721,
2.718863710568109
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[
... | [
true,
true,
true
] | Fe3S3 | FeS | AB | [
"Fe",
"S"
] | [
0.5,
0.5
] | [
26,
26,
26,
16,
16,
16
] | 6 | 2 | 3 | [
1,
1,
1
] | [
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] | [
"alexandria_id:agm1000001273"
] | data/MD/8807/MD_3491004706410355622708807.json | null | null | null | {"input": {"ENAUG": 578.342, "ENMAX": 366.5475, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3491004706410355622708807509550054144467012642701627471448755858315060110638082350184551937604991813108728752326073529922183234193845371050328700495883639", "id": "MD_3491004706410355622708807"} |
PO_1000769589314019085508832 | 10007695893140190855088326595478651730294038186623852646711612797057797082604092608984024251702252723315538558114625723325391324845270085310440873672203080 | 2025-04-25T16:08:38 | DS_xnio123pebli_0 | 1 | VASP | PBE | -27.513033 | [
[
0.00347456,
0.00056075,
-0.00139655
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[
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[
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[
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],
[
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0.00403878,
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],
[
-0.00313086,
0.00231... | [
[
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[
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],
[
0.02490438,
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-0.00238088
]
] | false | null | null | null | null | null | 0.008597 | 0.00411 | null | CO_6371011121993555428942048 | 6371011121993555428942048030782251980218758315804569988338626628115181591937657483452246831250836664284592372490895509850087286322192833668838227236179728 | 10773244562206111598621732568439142779296097767160742280629479118435851931045688779964243491905079915078207683034318937477008420333083509410395301081306844 | [
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[
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0
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[
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] | [
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[
9.538919337285044,
6.895976482921562,
1.2347923697820384
],
[
... | [
true,
true,
true
] | Na8Tl8 | NaTl | AB | [
"Na",
"Tl"
] | [
0.5,
0.5
] | [
11,
11,
11,
11,
11,
11,
11,
11,
81,
81,
81,
81,
81,
81,
81,
81
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000019467__trajectory_0__frame_40"
] | [
"alexandria_id:agm1000019467"
] | data/MD/5402/MD_8878843207278533711815402.json | null | null | null | {"input": {"ENAUG": 395.511, "ENMAX": 324.45125, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8878843207278533711815402356463589420928308463625388045810811432807861857377933235826450905558852763491645774737116920805911160075211353849194126011799724", "id": "MD_8878843207278533711815402"} |
PO_1000773488669326884511315 | 1000773488669326884511315622454985554763062751350070472905869103805777264042273961070312855623428674553433714442842463273370384260320034206434404905933716 | 2025-04-25T17:20:29 | DS_xnio123pebli_0 | 1 | VASP | PBE | -48.542013 | [
[
-0.001032,
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0.00091525
],
[
0.00164565,
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[
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[
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[
0.00166561,
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0.00157462
],
[
-0.00031046,
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[
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[
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0.00502642
],
[
0.01677919,
0.00502642,
-0.00116796
]
] | false | null | null | null | null | null | 0.003151 | 0.002076 | null | CO_8302722949220461929520647 | 8302722949220461929520647900237487266732036569779570068640192822549388300374545704183539180032331115866071687581475438104751243009634607528018755355953300 | 9532871748791392309064142079918754814395502010540713591184682581457266309768794550363635299778861868865833841757910828879833827640025292984059198911690332 | [
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0
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[
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16.62489935,
0
],
[
0,
0,
3.62016028
]
] | [
[
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[
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[
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[
6.822215303033794,
7.859437127615876,
1.121854365297424
],
[
... | [
true,
true,
true
] | Cu5O5 | CuO | AB | [
"Cu",
"O"
] | [
0.5,
0.5
] | [
29,
29,
29,
29,
29,
8,
8,
8,
8,
8
] | 10 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000011544__trajectory_1__frame_5"
] | [
"alexandria_id:agm1000011544"
] | data/MD/7578/MD_9016583302573074065237578.json | null | null | null | {"input": {"ENAUG": 758.233, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 11]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "9016583302573074065237578315155629719689818884445270849100043159079640141284083735594987732199075808384400716801920679517123309234677301196504242725292289", "id": "MD_9016583302573074065237578"} |
PO_1000788784119042154571995 | 10007887841190421545719957143757441287227976972607157634667100172187159166044091920736521265403052750739426279426959608608708166240469546942271981971076247 | 2025-04-25T17:37:22 | DS_xnio123pebli_0 | 1 | VASP | PBE | -31.087822 | [
[
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0,
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],
[
0,
0,
-0.0010301
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[
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],
[
0.01445809,
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[
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0.00030864
],
[
-0.00610021,
0.01437677,
0.00030864
],
[
-0.014... | [
[
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0,
0
],
[
0,
-0.23058553,
0
],
[
0,
0,
0.2758494
]
] | false | null | null | null | null | null | 0.01569 | 0.01273 | null | CO_1480686989876055552583995 | 1480686989876055552583995260955889283587947589099458362258610700156104405803546122179816300413463355260957607854319042679655018929906769591988285516691435 | 1150309906239761417494986010259587886751822520061658632772849782346412935495958587700890731501619830015501945559430870829174536305031431643872307449914496 | [
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[
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15.20556053,
0
],
[
0,
0,
6.95678412
]
] | [
[
4.389467230000001,
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[
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[
1.9657689074584015,
6.5984960237298,
0.8722868120623801
],
[
3.38522358294... | [
true,
true,
true
] | Cr2I8 | CrI4 | A4B | [
"Cr",
"I"
] | [
0.2,
0.8
] | [
24,
24,
53,
53,
53,
53,
53,
53,
53,
53
] | 10 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000014836__trajectory_0__frame_6"
] | [
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PO_1000704330654062887372475 | 10007043306540628873724754987415338599707215819373336616802402041627486168324789887359038608093406866020284633964526040297221386792263006456970582730918969 | 2025-04-25T17:45:36 | DS_xnio123pebli_0 | 1 | VASP | PBE | -3.541299 | [
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true,
true
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0.3333333333333333,
0.6666666666666666
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12,
81,
81
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PO_1000731643221261277957655 | 10007316432212612779576556234623377070692397747774638566576955211158330867021506206516241825550886693955675750325668023668126202642321234998205431653148967 | 2025-04-25T17:45:36 | DS_xnio123pebli_0 | 1 | VASP | PBE | -38.070946 | [
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[
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true,
true
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0.5,
0.5
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26,
26,
26,
16,
16,
16
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1
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] | [
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PO_1000760748170694605713869 | 10007607481706946057138691095414381042604630250973481808336549996244795690557418896603547687162756320461006166241414805666276924792286389597856570986193827 | 2025-04-25T17:45:36 | DS_xnio123pebli_0 | 1 | VASP | PBE | -18.857907 | [
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[
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[
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] | [
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true,
true
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0.5,
0.5
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83,
83,
7,
7
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PO_1000760453551805233729519 | 10007604535518052337295191405243070755027187185378535837227345243016214131332935221131327011207113967175282014248245431423790539486642282075715137054068452 | 2025-04-25T17:54:06 | DS_xnio123pebli_0 | 1 | VASP | PBE | -45.447013 | [
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[
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[
6.... | [
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true,
true
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0.8333333333333334,
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9,
9,
9,
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9,
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45,
45
] | 12 | 2 | 3 | [
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1
] | [
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] | [
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PO_1000776041613792122995456 | 10007760416137921229954563485050775981111569483525779424899958363842405109481373368775002406226779705251436190735840943250558108511863237148405186116391157 | 2025-04-25T20:45:06 | DS_xnio123pebli_0 | 1 | VASP | PBE | -104.067649 | [
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[
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[
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[
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] | false | null | null | null | null | null | 0.095993 | 0.044813 | null | CO_7947006317465401037628557 | 7947006317465401037628557518001539738117188690946893996768782567865983489678733286054666199382218415811216601005630136794090450275727089176045193725073343 | 2269873461049234323334652640411836585073246621183884467721064776997657339535593701433971231671395740132369949124587930460722597871422379297626393051625483 | [
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[
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true,
true
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81,
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81,
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81,
81,
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81,
81,
81,
81,
81
] | 30 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/7852/MD_3743692476850333200947852.json | null | null | null | {"input": {"ENAUG": 395.511, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3743692476850333200947852028678851119111847119242847297397562866741077020565763254440941212234901514742432184355294818830286735239017730635936905841127907", "id": "MD_3743692476850333200947852"} |
PO_1000773707050172391678400 | 100077370705017239167840082618073313626261085927716948763494194650481471665024882236960017491512532953359882370879158620998375198622557456022990641322800 | 2025-04-25T20:45:17 | DS_xnio123pebli_0 | 1 | VASP | PBE | -40.202467 | [
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[
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[
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[
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] | false | null | null | null | null | null | 0.018495 | 0.011614 | null | CO_5577206102122756487772410 | 557720610212275648777241080792810625696356125858270024028926119184152644837971427559865517941655267103555048070212561044413325624366761603735842575006502 | 6897748266015341330968564207256177542471827791617681064083233980630796709042955943048726384176789686125952342374677876809381258536867492918119498495849819 | [
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[
... | [
true,
true,
true
] | As3Nb3 | AsNb | AB | [
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0.5,
0.5
] | [
33,
33,
33,
41,
41,
41
] | 6 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/2021/MD_1203128065611543595592021.json | null | null | null | {"input": {"ENAUG": 462.758, "ENMAX": 260.85, "PREC": "high", "kpoints": [1, 1, 14]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "1203128065611543595592021041605297462749980468381303442246277099484975423120841424264345696789748627581327628229903186130182552254070832692935720378347699", "id": "MD_1203128065611543595592021"} |
PO_1000737517911779263129930 | 10007375179117792631299307157732434866026486589215724977874216772896302661258002164522671103572759291056565340388118935040074390330836591396063585970857410 | 2025-04-25T20:51:46 | DS_xnio123pebli_0 | 1 | VASP | PBE | -85.461494 | [
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[
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[
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0.066... | [
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[
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[
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] | false | null | null | null | null | null | 0.191914 | 0.0785 | null | CO_7710017657969109548923200 | 7710017657969109548923200689717002557830542961333753248883282855270953593634327977480816554068035310071336207206071245516677174961717021233040194298741254 | 9867039334292059156631524139060775595797133243074440763367188503060429115430087003064458266196182822177713996540106421794067509921797262558183901396602474 | [
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[
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[
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true,
true,
true
] | Cl20Pd8 | Cl5Pd2 | A5B2 | [
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46,
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46,
46
] | 28 | 2 | 3 | [
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1
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PO_1000724033207251218424833 | 10007240332072512184248335410347831008357812412121891705763655765652879937000402808664330094605189089260950635302737361690893853535296738990686014799844963 | 2025-04-25T21:03:37 | DS_xnio123pebli_0 | 1 | VASP | PBE | -99.243516 | [
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0.02005973
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[
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6.658076918489158,
1.5697265948098291
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[
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true,
true
] | N8Rh6 | N4Rh3 | A4B3 | [
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0.5714285714285714,
0.42857142857142855
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7,
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7,
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45,
45,
45,
45,
45,
45
] | 14 | 2 | 3 | [
1,
1,
1
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PO_1000781952433497967600919 | 10007819524334979676009190080451527830024261940979160254660020439409604108314930111322877010192833989784629573818996926345975166845270815896037459382602930 | 2025-04-25T21:03:38 | DS_xnio123pebli_0 | 1 | VASP | PBE | -123.509425 | [
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[
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[
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0.05195349
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] | false | null | null | null | null | null | 0.017881 | 0.009021 | null | CO_3897750758276267333687751 | 3897750758276267333687751030038723133543485913959417516670767573017782007471534747180891947219570799529376677479546990238057850634964802194616010909836783 | 6167409178908494868459427413715991439681105813249308132394790491308526127788938368612734990735694636725729035725414949663566598709770808535166983944124973 | [
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[
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4.71477885
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[
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1.076780430060708
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[
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true,
true,
true
] | Ga12N12 | GaN | AB | [
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0.5,
0.5
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31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 24 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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PO_1000704454173850191007774 | 10007044541738501910077748590654951171768608442984432810090210750028428709407318919664467639668147402159242485554773265358167080671712876408542032894606200 | 2025-04-25T21:15:12 | DS_xnio123pebli_0 | 1 | VASP | PBE | -12.649266 | [
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[
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[
0,
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[
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[
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[
0,
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0.00284722
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] | false | null | null | null | null | null | 0.003057 | 0.001548 | null | CO_1143179184976133951791253 | 11431791849761339517912532400352279879202334629269750263042886687370106735016941730504159368619924872090821547471188016209653949491574861054328496001996807 | 3491270956084081797142740841288799394848680470945232398335871825995575953781500225787710487627607796344013245958699104718353414400988492944256187597123423 | [
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[
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4.09590556
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[
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] | [
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true,
true
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0.5,
0.5
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17,
17,
29,
29
] | 4 | 2 | 3 | [
1,
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1
] | [
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[
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[
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[
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] | false | null | null | null | null | null | 0.220496 | 0.1421 | null | CO_1313738328597546031907489 | 13137383285975460319074895866807240197026484217776616403891573022644422355218766598163235160839281880050501330305226255158259866906376206209745204292987464 | 3730448871378494936278184215078893468447715717072801985062968775534483972288604578612641267830174376793343405821100959020419922144069044144992507774782620 | [
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[
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... | [
true,
true,
true
] | Hg4Te4 | HgTe | AB | [
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] | [
0.5,
0.5
] | [
80,
80,
80,
80,
52,
52,
52,
52
] | 8 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/2617/MD_1167209146217480256792617.json | null | null | null | {"input": {"ENAUG": 368.792, "ENMAX": 291.5175, "PREC": "high", "kpoints": [1, 1, 13]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "11672091462174802567926179082387943574083511048757650549024244784858904243856154294030104450696461397732990760652977726439317665047731086781220143676217983", "id": "MD_1167209146217480256792617"} |
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[
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[
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0
],
[
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0
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[
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0
],
[
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0,
0.16383755
]
] | false | null | null | null | null | null | 0.151152 | 0.088685 | null | CO_9027195030565389836358949 | 9027195030565389836358949453946975627943659616484659588948831020453167360235674499433566235799898297356868574595433289289571424272178011546448407862767493 | 2043898812544213559442891051031310310777724319759026549887029090347709443521360076971792239180653365804481575963412309586739053728030231683078254076107209 | [
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[
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5.29715022
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] | [
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[
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[
2.894229542705201,
7.247649551994849,
3.972862665
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] | [
true,
true,
true
] | S2Zn2 | SZn | AB | [
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] | [
0.5,
0.5
] | [
16,
16,
30,
30
] | 4 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/7713/MD_1211137388050761301297713.json | null | null | null | {"input": {"ENAUG": 575.892, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 9]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "12111373880507613012977139882878312619917319071809325911419779487389489491715597276978215130849007498845276447878211439794732750157977238491583179247679906", "id": "MD_1211137388050761301297713"} |
PO_1000777466762671249439854 | 10007774667626712494398547022224140938259066470638180859335000244373440788812004248383620348699462997749612381934387967675929240810078753774595126442342323 | 2025-04-25T21:28:34 | DS_xnio123pebli_0 | 1 | VASP | PBE | -38.479813 | [
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[
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[
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[
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],
[
-0.15975453,
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]
] | false | null | null | null | null | null | 0.027499 | 0.017429 | null | CO_1248261643690644237950348 | 12482616436906442379503489459716282656942287128337921023937690361803759032903517034176026699098060229455299623596137898819140374751072397705631726784551113 | 1835801368471754042346068425819337199900085799426746889164933262251496620905616498300735653910450064266037342564858125342161669199058329226958037801711871 | [
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[
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3.24172949
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] | [
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[
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10.635856260746584,
2.1257601581575223
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... | [
true,
true,
true
] | Ag6F6 | AgF | AB | [
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] | [
0.5,
0.5
] | [
47,
47,
47,
47,
47,
47,
9,
9,
9,
9,
9,
9
] | 12 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/8649/MD_1207512861846613490458649.json | null | null | null | {"input": {"ENAUG": 613.614, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 12]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "12075128618466134904586493185399862988769171445632328991731299203386594840915535671533632883024235844807151608154720748982997965650633590262436701360360608", "id": "MD_1207512861846613490458649"} |
PO_1000722310362251826268881 | 1000722310362251826268881335972476425981880996023759084248491567899344038259311080384199434154626496855282908416921569401245763216923557939963356565458837 | 2025-04-25T21:37:37 | DS_xnio123pebli_0 | 1 | VASP | PBE | -37.312964 | [
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[
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[
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[
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[
0.01093135,
-0.0... | [
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[
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[
-0.00407234,
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] | false | null | null | null | null | null | 0.016207 | 0.014111 | null | CO_7886682911904846006709697 | 7886682911904846006709697127377929694671879677478408143268205465708608833338044870333343021057966378465030640913991934918927829561298781812109790859339270 | 6106107860086871729424714619030324053540304859027321147033467990196516377433445949769389863817552306666548494254107204554850454043801250342879855087831165 | [
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[
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[
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] | [
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[
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[
6.588165918467908,
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[
... | [
true,
true,
true
] | Cl6Rb6 | ClRb | AB | [
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] | [
0.5,
0.5
] | [
17,
17,
17,
17,
17,
17,
37,
37,
37,
37,
37,
37
] | 12 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/7270/MD_8367908270231653315197270.json | null | null | null | {"input": {"ENAUG": 423.861, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 9]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8367908270231653315197270123551394839796580636918316161250293784041407161034524587227952625150045712300996794148719208160013683128280317614221696310318012", "id": "MD_8367908270231653315197270"} |
PO_1000711241609776369721766 | 10007112416097763697217661411054735393921309748197852040625101586479722118001038788230865678661090859322903253536050972463813417932051603168871076145959803 | 2025-04-25T21:50:23 | DS_xnio123pebli_0 | 1 | VASP | PBE | -25.507554 | [
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0
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[
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[
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[
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] | false | null | null | null | null | null | 0.031987 | 0.02399 | null | CO_1123003539455103974280304 | 1123003539455103974280304860951628644068697679382165217273385060322467112503180231404791973046857342934863645942048480412013239439133346132248138434301852 | 5081842740553836670401884965124255675943335154707146335363844815091619083528744597239035788347784522217395952503788842781318802488154235491273102748969461 | [
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true
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0.75,
0.25
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9,
9,
9,
62
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1
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PO_1000760822511947245141772 | 10007608225119472451417725663432529479049984106095153371946235591498739490552043074581998640938205280601172295346208534380435197877993102881589513629208676 | 2025-04-25T21:50:22 | DS_xnio123pebli_0 | 1 | VASP | PBE | -102.882972 | [
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[
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[
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] | false | null | null | null | null | null | 0.017602 | 0.008628 | null | CO_4161013416541985163625879 | 4161013416541985163625879404187542449348074690869421593104123041859310227124883520277418413794673038398170216005219103446983906557485360494332265520030023 | 6337159191479457725505856149576890055264622688757684522061460858604013422567335497211531573627406472349723554095480741793397267944336004694665405026686574 | [
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[
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true,
true
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0.5,
0.5
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24,
24,
24,
24,
24,
24,
7,
7,
7,
7,
7,
7
] | 12 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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PO_1000761036918377185328416 | 10007610369183771853284169733869776419404398895176625933816809520866459143306427572628992857926946931150504588728335250757446253570888349807681822604873589 | 2025-04-25T21:54:44 | DS_xnio123pebli_0 | 1 | VASP | PBE | -21.244087 | [
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[
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[
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0
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[
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] | false | null | null | null | null | null | 0.032835 | 0.02652 | null | CO_1048310548192949072740050 | 10483105481929490727400509045575097413184812172035342829885428432926452755529796507432152862405710390444107665704902419613481565665985603007142186132568920 | 10730087038858767544627120910333419355240900063546766530990727715211360419606383835795976878277470995914614044704010878387082178619972436189134414613467872 | [
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[
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true,
true,
true
] | In4Te4 | InTe | AB | [
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0.5,
0.5
] | [
49,
49,
49,
49,
52,
52,
52,
52
] | 8 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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PO_1000789449319418848227022 | 10007894493194188482270228503821763877510624153415093650108930724114866294109848742408685473507683497941442155500152346479804564784410261842827951306275777 | 2025-04-25T22:17:13 | DS_xnio123pebli_0 | 1 | VASP | PBE | -32.300119 | [
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[
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[
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[
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[
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] | false | null | null | null | null | null | 0.042233 | 0.029963 | null | CO_2404045193966724339684655 | 2404045193966724339684655806665512817184736083945531391359701886710154890180717580887541508134524672961487213047851459589100506758259395347950593083196691 | 1527219405626816239425528110418339742448116504907566527623346401339097440889337237641763984349460085519114583109978058923611521059023440713163863114977442 | [
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[
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true,
true,
true
] | Nb2Tl8 | NbTl4 | A4B | [
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0.2,
0.8
] | [
41,
41,
81,
81,
81,
81,
81,
81,
81,
81
] | 10 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/8227/MD_7704636905131592907848227.json | null | null | null | {"input": {"ENAUG": 395.511, "ENMAX": 296.32875, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "7704636905131592907848227427469826789859670477489798351874087757395316141188092407031810737476193615228860114576349953233495280988844931432195712554242952", "id": "MD_7704636905131592907848227"} |
PO_1002420557196511169925530 | 10024205571965111699255309695698528322761067976934129148530955492669052183758837827400675944978209083335659298057434256221804866293699997965821892929705732 | 2025-04-25T20:45:15 | DS_xnio123pebli_0 | 1 | VASP | PBE | -16.260898 | [
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0.1174456
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[
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[
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[
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... | [
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[
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0
],
[
0,
0,
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] | false | null | null | null | null | null | 0.316879 | 0.220167 | null | CO_1292384400304717594030927 | 12923844003047175940309276325094032232814892338428845365706942785439019100373360063894538261989948506373405339607160649912250739981411029823355767547438628 | 3367811774167806085163586846990002887525936096535982063470247028963016891377407718868773312208394998231680171258807368179807673918949339974240120203653584 | [
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] | [
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... | [
true,
true,
true
] | Ag4I4 | AgI | AB | [
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] | [
0.5,
0.5
] | [
47,
47,
47,
47,
53,
53,
53,
53
] | 8 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/4484/MD_7257508756993982060604484.json | null | null | null | {"input": {"ENAUG": 412.496, "ENMAX": 312.3075, "PREC": "high", "kpoints": [1, 1, 13]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "7257508756993982060604484942602124814277362162336994499315914255423820299276269196189428164817272984973278861689725130970364490264426237769472639942123349", "id": "MD_7257508756993982060604484"} |
PO_1002448418111806762158444 | 10024484181118067621584448277836138119627573743334926193796389401286874987284250718374310317116654475269704874425148249644026562394367811754887949447418464 | 2025-04-25T20:57:20 | DS_xnio123pebli_0 | 1 | VASP | PBE | -117.906774 | [
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[
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[
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[
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] | false | null | null | null | null | null | 0.012176 | 0.005515 | null | CO_9186636608834511695176145 | 9186636608834511695176145865874929565357632508399780644569878651769837080551309168960120687154442306658209865737660232339931676754959724617040141801516430 | 9917577812869332709926038934645589556498607241215617645432190368919120699184652100715374537025311463107821281577533920566568337741996495228706906197248667 | [
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[
... | [
true,
true,
true
] | As8Co12 | As2Co3 | A3B2 | [
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0.4,
0.6
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33,
33,
33,
33,
33,
33,
33,
33,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 20 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/0250/MD_4091733426364705524150250.json | null | null | null | {"input": {"ENAUG": 477.818, "ENMAX": 334.96125, "PREC": "high", "kpoints": [1, 1, 14]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "4091733426364705524150250225483517915947310503222028587112592660171450938420850796943560206988852828594152106112679748394505510834924489917876136976787542", "id": "MD_4091733426364705524150250"} |
PO_1002483950056590908115541 | 10024839500565909081155414136907310195362734129128217178834062302623663066129941658970319752494460261246177935861048501743676635057499801307003204364034577 | 2025-04-25T21:09:52 | DS_xnio123pebli_0 | 1 | VASP | PBE | -16.065475 | [
[
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[
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[
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0
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[
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... | [
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0
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[
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0
],
[
0,
0,
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] | false | null | null | null | null | null | 0.14774 | 0.075699 | null | CO_5938574828746977856891733 | 5938574828746977856891733245699790404046325723769473983552217943782583506732057291448051269405562333728844386416022087275110627677319105504992729971079675 | 5476333441255619891155187580577244616867046254688094310915099234347465930301731684842749110514591728283152731515190921165744704570489765879941954513059203 | [
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[
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[
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] | [
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[
... | [
true,
true,
true
] | Se4Zn4 | SeZn | AB | [
"Se",
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] | [
0.5,
0.5
] | [
34,
34,
34,
34,
30,
30,
30,
30
] | 8 | 2 | 3 | [
1,
1,
1
] | [
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PO_1002487556680437843223757 | 10024875566804378432237572127060618136846123503149870203368168599105412966083181789358312809429421827390327186011106192645030684552074528045521131060736111 | 2025-04-25T21:15:08 | DS_xnio123pebli_0 | 1 | VASP | PBE | -266.436531 | [
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PO_1002405739344743009039386 | 10024057393447430090393861062290013568971742382842501961295995734069250429242498514640148101222652330367453193030503851428639877648217904248513504740898342 | 2025-04-25T19:50:43 | DS_xnio123pebli_0 | 1 | VASP | PBE | -61.104551 | [
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PO_1002456625566001661562045 | 10024566255660016615620458390982846810055624098127564137885840132953104018536565098293264385672163468558736459577647463824137046109341126888909620163818851 | 2025-04-25T19:58:44 | DS_xnio123pebli_0 | 1 | VASP | PBE | -25.652967 | [
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PO_1002428304109183537987596 | 10024283041091835379875963263255975896030166180176356459240198760323776586400053082921004114711839508419073848723117478338899499864570623398557592980745054 | 2025-04-25T20:16:05 | DS_xnio123pebli_0 | 1 | VASP | PBE | -183.774683 | [
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PO_1002478033323594928392389 | 10024780333235949283923895393964195372690080613587643081603250212752805778342378459344628106847999148309980093288530779511782456458849122135331024821345032 | 2025-04-25T20:16:05 | DS_xnio123pebli_0 | 1 | VASP | PBE | -62.508971 | [
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PO_1002488276930001051526842 | 10024882769300010515268421920785765183014481114377690171052219533750288242458322536514828615639782325174787583450392291189930319106723083545844323349998280 | 2025-04-25T20:16:05 | DS_xnio123pebli_0 | 1 | VASP | PBE | -148.725148 | [
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[
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true
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PO_1002402353068360519264701 | 10024023530683605192647015516175367591728168761522472883030356293310251745122514296862182668642191992522791980001927647804913076733478963210835553290636516 | 2025-04-25T20:25:59 | DS_xnio123pebli_0 | 1 | VASP | PBE | -37.905787 | [
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[
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[
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true,
true,
true
] | Er3N3 | ErN | AB | [
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0.5,
0.5
] | [
68,
68,
68,
7,
7,
7
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1,
1,
1
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PO_1002480451591630357559525 | 10024804515916303575595250522314401791575768715380898513686148357125816833022718820411196805758698463007280938972564682862023710278281788385602493172663642 | 2025-04-25T20:25:59 | DS_xnio123pebli_0 | 1 | VASP | PBE | -167.827719 | [
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[
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[
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[
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[
5... | [
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true,
true
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0.5,
0.5
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25,
25,
25,
25,
25,
25,
25,
25,
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25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
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] | [
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PO_1002470627675735102517804 | 10024706276757351025178045516568893234689471418730371314080454077974968173591335426106318610715084468201680573794342952701891093975420621270008041413641473 | 2025-04-25T14:48:34 | DS_xnio123pebli_0 | 1 | VASP | PBE | -16.588341 | [
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[
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[
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[
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] | false | null | null | null | null | null | 0.004002 | 0.002637 | null | CO_7844365644682697285969749 | 7844365644682697285969749373045455876790699602668129506052850323241414879485184939906538058272394223958615984796880836203328585344010111497000496914064260 | 4080884939524267799207786818299687102212476524264900608322750414901928657350104322471046275880455761561085774805702836619521319934551362459606531869798872 | [
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3.71279589
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] | [
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true
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0.75,
0.25
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9,
9,
9,
49
] | 4 | 2 | 3 | [
1,
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1
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PO_1002442353134923907397580 | 10024423531349239073975806440618022625079540607953818717053112808668524984121584226703543841194792986054347441307417638282467765993678007190818335942903243 | 2025-04-25T15:04:49 | DS_xnio123pebli_0 | 1 | VASP | PBE | -39.2611 | [
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[
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[
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] | false | null | null | null | null | null | 0.042344 | 0.018852 | null | CO_1375308801965921016194726 | 1375308801965921016194726509204136467130597787730714744563758653002007397281905689831383461042282328474241803068206581228355106053862120147208111986517075 | 11097819973043241393260616915493581569926096043006407234152738920864695900221622405414294530872858713571422844343036821027227137156506587958760445986215699 | [
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[... | [
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true
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0.4,
0.6
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15,
15,
15,
15,
82,
82,
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82
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1
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PO_1002446488192274845867860 | 10024464881922748458678602937466288814986827776023133968047192051520458129526885024904018306725207794361482876495294446375353236442936368281896793666862051 | 2025-04-25T15:12:58 | DS_xnio123pebli_0 | 1 | VASP | PBE | -35.311831 | [
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[
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[
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0... | [
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[
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[
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] | false | null | null | null | null | null | 0.083109 | 0.047761 | null | CO_1202803393290718805629446 | 12028033932907188056294463757721396656449754979116830164382251769268935043718151868637488189555679730691633943818602169288507161992514561784286255065102112 | 7546622744343412381373435709008674902579424264749131652654738623187746739867542453892385784537232827058453365963101969168938864769076706891175437387416364 | [
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[
3.0087... | [
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true,
true
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0.5,
0.5
] | [
7,
7,
7,
28,
28,
28
] | 6 | 2 | 3 | [
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1,
1
] | [
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] | [
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] | data/MD/8073/MD_8220911859050629609168073.json | null | null | null | {"input": {"ENAUG": 703.443, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 9]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8220911859050629609168073163773834484101970107786410257658761459647996712414647620451842168678000720475406200918104076456288986262525484972719653773794722", "id": "MD_8220911859050629609168073"} |
PO_1002497354632476839860666 | 10024973546324768398606663041322521715979445037882585462360417403185835744036800684566529904294864250723531137249916336606620606629788029291734547703945959 | 2025-04-25T15:12:58 | DS_xnio123pebli_0 | 1 | VASP | PBE | -27.031433 | [
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[
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[
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[
0.00273337,
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[
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[
0.00062413,
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] | false | null | null | null | null | null | 0.00916 | 0.006742 | null | CO_5939144486281506699087369 | 5939144486281506699087369094334645801593873496004630768304410504916320766546559373823613471823958196363055872108639659567663759728143349166706947412148289 | 3468930504905415464292136000290327482702961728572349642588511949325544460253906260430405113889065364858345564952010427341699307847926384958073353558497939 | [
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5.762164452889906,
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[
2... | [
true,
true,
true
] | Cu3O3 | CuO | AB | [
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] | [
0.5,
0.5
] | [
29,
29,
29,
8,
8,
8
] | 6 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/0555/MD_2096019151860071794820555.json | null | null | null | {"input": {"ENAUG": 758.233, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2096019151860071794820555501673388317168452278850514742363734973248851603936467325519771061958055944354611994316486268060315778935118146565744870910683248", "id": "MD_2096019151860071794820555"} |
PO_1002453956399026061706215 | 10024539563990260617062154251185650600175860054953976012980769067223550669152715483662782058643413303189692242848991452273318104252307928041325691609910804 | 2025-04-25T15:21:11 | DS_xnio123pebli_0 | 1 | VASP | PBE | -23.930323 | [
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0.00016996
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[
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[
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[
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] | false | null | null | null | null | null | 0.013804 | 0.009995 | null | CO_9510766547826642153111461 | 9510766547826642153111461993991342424210289897259382000205126936855097038483524456700441483963551769349280072000972705335554493108266871801460793353231838 | 8947929742792336166378595275388331738805176471817637284557794408464352987459101594857015320436961049735182411354274041088210303260522202432280936173465034 | [
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[
6.878428238421268,
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] | [
true,
true,
true
] | Nb2Te2 | NbTe | AB | [
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0.5,
0.5
] | [
41,
41,
52,
52
] | 4 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/7364/MD_3178188902132941896477364.json | null | null | null | {"input": {"ENAUG": 368.792, "ENMAX": 260.76, "PREC": "high", "kpoints": [1, 1, 12]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3178188902132941896477364653028691369073718679670483272206274466092120884513168026002776420301285873314394450349132482289037341933192697410825984803995434", "id": "MD_3178188902132941896477364"} |
PO_1002444578106395386042487 | 10024445781063953860424879055727507561848164915418426249909271475236595117572205296333815234305753799658279392519960432582093908359606172583759531685812209 | 2025-04-25T15:37:10 | DS_xnio123pebli_0 | 1 | VASP | PBE | -35.152556 | [
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[
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[
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0
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[
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0
],
[
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] | false | null | null | null | null | null | 0.02381 | 0.018006 | null | CO_3487309301591914063080770 | 3487309301591914063080770908807232545620952609402835273252292485344050606940847969090789792468751960750023182301076944266542408275040915592582254737163744 | 1879671188382817069126907960755614041319480078064235231350802942716618056540247065872941578741408712106308417808613685165125568337723528370754686797166505 | [
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[
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74
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34
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PO_1002471145715183958370555 | 10024711457151839583705552647903018153190672263240566310327636443857933873304211001907523955204054327365079216907288528082257294894560884168648787746827409 | 2025-04-25T16:00:55 | DS_xnio123pebli_0 | 1 | VASP | PBE | -18.832766 | [
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16,
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[
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true
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34,
34,
34,
34,
73,
73,
73,
73
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1
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[
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[
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true
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52,
52,
52,
52,
23,
23,
23,
23
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1
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] | data/MD/7957/MD_1023528759129745926407957.json | null | null | null | {"input": {"ENAUG": 526.568, "ENMAX": 329.59375, "PREC": "high", "kpoints": [1, 1, 12]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "10235287591297459264079573771154442144593072556808095570838997157631376256455126341509759626296805193365536266643866592546307462914994100071862469889940460", "id": "MD_1023528759129745926407957"} |
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[
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[
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true
] | Hg4Te4 | HgTe | AB | [
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0.5
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80,
80,
80,
80,
52,
52,
52,
52
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1
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] | data/MD/4409/MD_7401406581488335631294409.json | null | null | null | {"input": {"ENAUG": 368.792, "ENMAX": 291.5175, "PREC": "high", "kpoints": [1, 1, 8]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "7401406581488335631294409177605468601107102128625510461191983753713902505098468560223170438282507364668363211552833213160626571897231828177090720153325657", "id": "MD_7401406581488335631294409"} |
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[
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[
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] | false | null | null | null | null | null | 0.006549 | 0.005418 | null | CO_7065920278235428066451784 | 7065920278235428066451784894315694570409724382650256621280971432762866567927639107148500168110945708020737232455233164085984200616777864497813149697517548 | 8143868066375388771076964755370953473363769066847036210391561392276002649628609043576344931095227269939321716915505369028803048312509101593477102673175077 | [
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81,
81
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PO_1002432280469956146918611 | 10024322804699561469186117839860069115708361509937448520850868977756652889858134359823142986518413519215382844990934138883881218265434000563218933299100563 | 2025-04-25T21:59:01 | DS_xnio123pebli_0 | 1 | VASP | PBE | -89.867495 | [
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PO_1002430750795531809144644 | 10024307507955318091446443818185046580669122716440516284560628503038254676349235840183894180707563485715994853324290076526374535869200876574072844889493837 | 2025-04-25T21:59:00 | DS_xnio123pebli_0 | 1 | VASP | PBE | -70.568609 | [
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24,
24,
24,
24,
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8,
8,
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8
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PO_1002439764437135386491303 | 10024397644371353864913033694879133660422393998187089846399004323793643495811832173458344661721837020592531537708041115613240491189653933868099614625395399 | 2025-04-25T21:59:03 | DS_xnio123pebli_0 | 1 | VASP | PBE | -8.688317 | [
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0
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62
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PO_1002408613894621590129086 | 10024086138946215901290866217077928394907226627283424842168206091895759471621699433669365490180237814592119249950379737855203742975383088451964996075592575 | 2025-04-25T22:08:22 | DS_xnio123pebli_0 | 1 | VASP | PBE | -46.705679 | [
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true
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22
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PO_1002549450794169859519054 | 10025494507941698595190540288898640059152462437067967428382192224830152384271128456391349328904974208220221201526053245921094408835267902761505936394465232 | 2025-04-25T22:25:53 | DS_xnio123pebli_0 | 1 | VASP | PBE | -39.15384 | [
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[
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[
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true
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0.25
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17,
17,
17,
17,
17,
23,
23
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[
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[
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true,
true
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0.5,
0.5
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24,
24,
24,
24,
24,
8,
8,
8,
8,
8
] | 10 | 2 | 3 | [
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1,
1
] | [
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] | [
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] | data/MD/2494/MD_3573177659417531116392494.json | null | null | null | {"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 12]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3573177659417531116392494395311134430415957524404953306392379814328711783788311573880312133082647824385012065560347458687931066441833619233192040188434287", "id": "MD_3573177659417531116392494"} |
PO_1002557545098206785777925 | 10025575450982067857779254457149159086935019490663098071877755583917058157806587963919843804030077692629366795140528391995972943389520451813289061461212773 | 2025-04-25T21:58:59 | DS_xnio123pebli_0 | 1 | VASP | PBE | -39.945873 | [
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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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true
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0.5,
0.5
] | [
24,
24,
24,
8,
8,
8
] | 6 | 2 | 3 | [
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] | data/MD/9478/MD_4856315457008499571649478.json | null | null | null | {"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "4856315457008499571649478141796723078173707753460454401887537373731973919807705180990338451282787229907841816247367630033992142133327984999583069587969018", "id": "MD_4856315457008499571649478"} |
PO_1002564483197724363743489 | 10025644831977243637434890938334242560648183940236589862683600017996567209630624669893277614673086091931593395879661022497369215152637326493862335571294584 | 2025-04-25T21:59:02 | DS_xnio123pebli_0 | 1 | VASP | PBE | -203.991109 | [
[
-0.00009196,
0.00331803,
0.00394106
],
[
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0.00075289,
0.00308986
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[
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0.00186049
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[
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[
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[
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0.000... | [
[
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0.04916903
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[
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0.00789926
],
[
0.04916904,
0.00789927,
-0.02849693
]
] | false | null | null | null | null | null | 0.010197 | 0.004849 | null | CO_6710769109867374206898343 | 6710769109867374206898343273832284726706110701361622208012209350258581593121563068831500229864328439591491824541125495364540662371403364473711767087179837 | 2544749888249650920104496137796587228700164915287094329433637371718619773157052585899539981494999587235818604694630442527560173015369524094207173921987881 | [
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[
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0
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[
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] | [
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2.0231548043573513
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[
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[
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[
5.054622036196932,
7.287784423829654,
3.7777954933197893
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[
... | [
true,
true,
true
] | Cr14O14 | CrO | AB | [
"Cr",
"O"
] | [
0.5,
0.5
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_001__id_agm1000019155__trajectory_1__frame_139"
] | [
"alexandria_id:agm1000019155"
] | data/MD/9826/MD_3088125239903230341779826.json | null | null | null | {"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "308812523990323034177982617874022409526477346222623360879944590944091312380166157932711899827116447518008316160351787934761556746142836374963743719610599", "id": "MD_3088125239903230341779826"} |
PO_1002574017186904415653011 | 10025740171869044156530115788376335960642467997866855340343565651578320381333497929993049524758801674968440896570165773390347767912367502404508363885438869 | 2025-04-25T22:03:25 | DS_xnio123pebli_0 | 1 | VASP | PBE | -31.061214 | [
[
-0.0020158,
0.00363511,
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[
0.00301122,
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0.00413679
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[
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0.00009048
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[
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0.00027023
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[
0.00131565,
0.00014461,
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[
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[
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0.01804447
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[
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],
[
0.01804446,
-0.04370392,
-0.02333308
]
] | false | null | null | null | null | null | 0.011594 | 0.006499 | null | CO_9518724483972907271958117 | 9518724483972907271958117210823438896630649317639020322474670273247756362650163502306291899119441191125420550165732215314211648644058487397455433074220268 | 2636896234419280591512313844742114787119725226620775756521225255713062204052414434171735205487405413578872256296279882209055521750932565095219670050798960 | [
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0,
0
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[
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16.29473577,
0
],
[
0,
0,
3.20764259
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] | [
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4.228376168978557,
11.9464104110436,
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[
5.1790949320883,
4.349709759707419,
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[
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2.1834411883380933
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[
2.857658799971314,
9.25823167675329,
2.227469450910563
],
[
5.... | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_001__id_agm1000008736__trajectory_0__frame_198"
] | [
"alexandria_id:agm1000008736"
] | data/MD/6211/MD_3993153515380120355246211.json | null | null | null | {"input": {"ENAUG": 449.704, "ENMAX": 337.5, "PREC": "high", "kpoints": [1, 1, 12]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3993153515380120355246211603048399355307691117258524291266849828661800610430767761655178268732817172137518035362530563705252696544575074642958354277027903", "id": "MD_3993153515380120355246211"} |
PO_1002562085005493847012576 | 10025620850054938470125761450962711571028605188359719091090470694365290725336858235070403267905904767651761890435524319250073477914572584605465796814003243 | 2025-04-25T22:12:51 | DS_xnio123pebli_0 | 1 | VASP | PBE | -57.538523 | [
[
-0.22107395,
0.41403303,
0.00604652
],
[
0.34337363,
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],
[
0.02313837,
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[
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0.6596063
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[
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0.32354125,
-0.47234425
],
[
0.51324342,
-0.3307... | [
[
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2.29082321,
4.22260034
],
[
2.29082322,
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-1.33284188
],
[
4.22260039,
-1.33284188,
-2.32804594
]
] | false | null | null | null | null | null | 0.950717 | 0.677245 | null | CO_1194245637511543946336832 | 11942456375115439463368322270145212377456033979473304965100227573877761851661568695567281518007318692201505600779447504924215756145161034484199793952285984 | 7205475498551097973994963596333689495405802338858199086974365147424679401655427378760149042338064569333408806034180274216909986169637976520273344856232238 | [
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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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[
4.735646648512155,
5.528230800187615,
3.0077143181397377
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[
3... | [
true,
true,
true
] | Be6N4 | Be3N2 | A3B2 | [
"Be",
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] | [
0.6,
0.4
] | [
4,
4,
4,
4,
4,
4,
7,
7,
7,
7
] | 10 | 2 | 3 | [
1,
1,
1
] | [
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] | [
"alexandria_id:agm1000012398"
] | data/MD/6293/MD_2692390168467434650566293.json | null | null | null | {"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 12]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2692390168467434650566293727223230973232507286950695715875465212084807520909023734266732484870788572423863828716835510954359291531123189006984504877336211", "id": "MD_2692390168467434650566293"} |
PO_1002578644718071587956056 | 10025786447180715879560567553843886045548968452978171633210213133482827368294590845569172538181858494549771309526498416777428947368561413828280713774131406 | 2025-04-25T22:12:48 | DS_xnio123pebli_0 | 1 | VASP | PBE | -30.915448 | [
[
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0.00070047
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[
0.04144698,
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0.00281662
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[
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[
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0.00164637
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[
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0.00145198
],
[
0.04962598,
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[
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[
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],
[
-0.00543524,
-0.00544425,
0.49398119
]
] | false | null | null | null | null | null | 0.076855 | 0.046486 | null | CO_1290320921175795582062064 | 12903209211757955820620641355497965902041928794514809021183983988308603375803911189398801263189806750021609431541379573553997475609686707805929063594819447 | 9069705131394238100465909856584869294619871135071067920378718009206944399377360994158095799845418940153245636521057005987535817127412335848518309723106305 | [
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[
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0
],
[
0,
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6.87706762
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] | [
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[
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[
6.251944788394327,
5.800515141456179,
5.579500575879466
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[
... | [
true,
true,
true
] | I8Mn2 | I4Mn | A4B | [
"I",
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] | [
0.8,
0.2
] | [
53,
53,
53,
53,
53,
53,
53,
53,
25,
25
] | 10 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_001__id_agm1000014606__trajectory_0__frame_3"
] | [
"alexandria_id:agm1000014606"
] | data/MD/6989/MD_4734951023399457678916989.json | null | null | null | {"input": {"ENAUG": 569.085, "ENMAX": 337.33125, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "4734951023399457678916989815034482873166425641652528575479986325291343268727115606002296891011190972525616321125954417412712434609759658611178850083298420", "id": "MD_4734951023399457678916989"} |
PO_1002503729919376301012623 | 10025037299193763010126238353262548137475131991617971643086443410711291628150922788206933307856283115295284418967034800549753412547284914519714076320485314 | 2025-04-25T22:17:16 | DS_xnio123pebli_0 | 1 | VASP | PBE | -15.334475 | [
[
-0.00298171,
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0.00940418
],
[
-0.01517396,
0.00806688,
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],
[
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[
0.00386778,
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],
[
0.01475839,
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]
] | [
[
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[
0.02742677,
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],
[
-0.02123774,
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-0.03943126
]
] | false | null | null | null | null | null | 0.018998 | 0.014526 | null | CO_7850223103903732336908001 | 7850223103903732336908001234876450543369920164532068709354321052771224143143980916610552452636159991575804144189747951724371628128803409974795052278332518 | 10331620693645132712417686050075099554996098811171748552384304754642488904855273937078635531233917597999680507019026559063439985584682827482239522321344958 | [
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0
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[
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0
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[
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4.41706134
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] | [
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[
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[
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[
1.6889916642455458,
6.406470955626834,
1.7301293130412025
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[
... | [
true,
true,
true
] | Se3Tl2 | Se3Tl2 | A3B2 | [
"Se",
"Tl"
] | [
0.6,
0.4
] | [
34,
34,
34,
81,
81
] | 5 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_001__id_agm1000004494__trajectory_0__frame_45"
] | [
"alexandria_id:agm1000004494"
] | data/MD/9770/MD_1321903625383316943579770.json | null | null | null | {"input": {"ENAUG": 446.842, "ENMAX": 296.32875, "PREC": "high", "kpoints": [1, 1, 9]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "13219036253833169435797704554421781256893016052200008216202868618728028888253672750612106555946750155261548093965658469570496021267152471025862000871650586", "id": "MD_1321903625383316943579770"} |
PO_1002587435765993089810919 | 10025874357659930898109190371970505840637949365775100867758236052304535534109713563526690250025622700269339893642862777924132501611276107104723082592889246 | 2025-04-25T21:28:33 | DS_xnio123pebli_0 | 1 | VASP | PBE | -17.921472 | [
[
-0.00837375,
0.02134904,
0.00061242
],
[
0.00263569,
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],
[
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[
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0.00030679
],
[
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0.00601962,
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],
[
0.00880259,
-0.003627... | [
[
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[
0.11706453,
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],
[
-0.00341055,
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]
] | false | null | null | null | null | null | 0.023109 | 0.015782 | null | CO_1088724157716297923465716 | 10887241577162979234657164612144550303827393405724789315919631860017167235925601041615625758460244643862930269675083411882365501880169741429060640782237641 | 5281211828318315929866395857670796222722339609855802474484853424061580286039940554679810930706757273155865495068631339158318716634416138997795525990506061 | [
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0
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[
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0
],
[
0,
0,
2.4083792
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] | [
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[
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[
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],
[
6.235645684909789,
6.393791360257161,
1.054196514105344
],
[
... | [
true,
true,
true
] | S4Zn4 | SZn | AB | [
"S",
"Zn"
] | [
0.5,
0.5
] | [
16,
16,
16,
16,
30,
30,
30,
30
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000011526__trajectory_0__frame_4"
] | [
"alexandria_id:agm1000011526"
] | data/MD/0736/MD_1290107093126177393980736.json | null | null | null | {"input": {"ENAUG": 575.892, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 16]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "12901070931261773939807366446186130864988650263619801046486651122537242262672532525119358454643432832431017088849005487978017754766665277174671173279060741", "id": "MD_1290107093126177393980736"} |
PO_1002565300482732628194106 | 10025653004827326281941068801260597813571244387248946376853426807975844612371643101744755226878385504231025115348825878975533811212734865274366612143507918 | 2025-04-25T21:28:36 | DS_xnio123pebli_0 | 1 | VASP | PBE | -21.370787 | [
[
0.0095709,
0.0066375,
0.00164538
],
[
-0.01188818,
0.00752682,
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[
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[
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0.00080973
],
[
0.00506206,
0.00427884,
-0.00126207
],
[
-0.01627017,
-0.01044362,... | [
[
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[
0.08814746,
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0.01341465
],
[
-0.02418775,
0.01341458,
-0.04094203
]
] | false | null | null | null | null | null | 0.02061 | 0.014055 | null | CO_1082290393529342133037530 | 10822903935293421330375307679654276811338129656182093485190481173833077184984622862996758988020149922016074060422841739929335855136360238573470547208014873 | 13329125273291218191515251821230102230911589675649223569946168809647022382380526174676057084319770845509816504760896678410792800984709258247157795636051042 | [
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0,
0
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[
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15.71511028,
0
],
[
0,
0,
2.63661539
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] | [
[
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[
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[
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[
3.275255558431435,
9.814338125926684,
2.3757458421349327
],
[
... | [
true,
true,
true
] | Cu3Se3 | CuSe | AB | [
"Cu",
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] | [
0.5,
0.5
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6.8762607554431225,
4.642298919985135
],
[
4... | [
true,
true,
true
] | Nb6O12 | NbO2 | A2B | [
"Nb",
"O"
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0.3333333333333333,
0.6666666666666666
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41,
41,
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/9826/MD_3088125239903230341779826.json | null | null | null | {"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "308812523990323034177982617874022409526477346222623360879944590944091312380166157932711899827116447518008316160351787934761556746142836374963743719610599", "id": "MD_3088125239903230341779826"} |
PO_1002557229774048266393305 | 10025572297740482663933050541529081286726979318704541536174909378571976175028940857166246485568538707670642356914696523399551863357888949446125070819200848 | 2025-04-25T20:06:44 | DS_xnio123pebli_0 | 1 | VASP | PBE | -114.57434 | [
[
0.00523119,
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[
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0.00771214,
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[
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[
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[
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[
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0.013... | [
[
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[
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0.00460937
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[
-0.00722748,
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0.01616684
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] | false | null | null | null | null | null | 0.018394 | 0.011273 | null | CO_1245008466277879605416762 | 12450084662778796054167626458744024189329660557348346278686327548004115759270593903355257983427145337942133169296361498291749386106560009388624518848488398 | 3987101757525477746773631628391785875112907022850800117981131408790664014547811281654466554766047170072677059205472947770168743284055965156782135813008362 | [
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[
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[
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[
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[
1.768600591885634,
8.06001165666256,
0.2887978404107938
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[
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true,
true,
true
] | Ce6N8 | Ce3N4 | A4B3 | [
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0.42857142857142855,
0.5714285714285714
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58,
58,
58,
58,
58,
58,
7,
7,
7,
7,
7,
7,
7,
7
] | 14 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/5272/MD_6196956380223296291685272.json | null | null | null | {"input": {"ENAUG": 659.424, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 8]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "6196956380223296291685272619877948455557347046731637474136529094143592611242170869749374724612562065065059182211831092857294442037178116467596936742740479", "id": "MD_6196956380223296291685272"} |
PO_1002515140578246126192591 | 10025151405782461261925913803217999446354705425938866559696760343319361614416555636198422352381430958698788689284864377392708967714084402812525979601244854 | 2025-04-25T20:25:59 | DS_xnio123pebli_0 | 1 | VASP | PBE | -125.646673 | [
[
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0.0067433,
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[
0.0075226,
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[
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[
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[
0.00647309,
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0.04404159
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[
0.02530245,
0.05155952,... | [
[
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[
0.00678613,
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[
0.02065539,
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0.14780886
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] | false | null | null | null | null | null | 0.060819 | 0.032322 | null | CO_6088139736146125077044059 | 6088139736146125077044059968882054374153100530803785250170285977528021583744710425411200346025598762738960251712653294700308745853278561122523890856518030 | 1131768443339692952696881421525382168085116945698931335623657323303781591497065208010387828526246960953476231854800971158845885821256154667591632135718224 | [
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[
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[
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14.78345514
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] | [
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[
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[
2.5006530432151797,
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14.525595315058753
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[
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true,
true,
true
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0.5,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
23,
23,
23,
23,
23,
23,
23,
23,
23
] | 18 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/5331/MD_9557369154456814870125331.json | null | null | null | {"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 3]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "9557369154456814870125331028797558857382136225099307508804336712812214145484521602145316782413588124073311840950747348904315699423097554535133478947388908", "id": "MD_9557369154456814870125331"} |
PO_1002523191024104354641583 | 10025231910241043546415837381849747367244622172648137515106159318611108114748374799740008893416141301694975097411815829632870538093324680204259083755953109 | 2025-04-25T20:45:06 | DS_xnio123pebli_0 | 1 | VASP | PBE | -155.747898 | [
[
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[
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[
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[
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[
0.00013918,
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[
0.00049919,
0.0006... | [
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[
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[
-0.05000105,
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] | false | null | null | null | null | null | 0.012229 | 0.003513 | null | CO_1283734497731662636678885 | 12837344977316626366788859721336219011305910629976168947551848790296223265823634631133655462658639624066459584170844268274187159071005200350972840532649982 | 4296514277542126133979948122833837624631464921828951719008510856429802175681969088695293058626852739349655014079876479408749396124770417598446812414633585 | [
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[
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[
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[
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[
... | [
true,
true,
true
] | Mn12N8 | Mn3N2 | A3B2 | [
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0.6,
0.4
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25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
7,
7,
7,
7,
7,
7,
7,
7
] | 20 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/3382/MD_1127076293863996124233382.json | null | null | null | {"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 8]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "11270762938639961242333826946894224379208073769010284041537728604083985547140646417401190492458172206705640827336513381303013317539518631257594273163339149", "id": "MD_1127076293863996124233382"} |
PO_1002518208468749973903773 | 10025182084687499739037739271488745154709929292362606897361227366141385680937960410160544592913466759943710019217534576923420665389475179928180190841315474 | 2025-04-25T14:40:21 | DS_xnio123pebli_0 | 1 | VASP | PBE | -116.277204 | [
[
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[
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[
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[
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[
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0.00... | [
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[
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[
0.00858085,
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0.01078816
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] | false | null | null | null | null | null | 0.013397 | 0.006292 | null | CO_6806138145137002111931767 | 6806138145137002111931767244207654482829296625418244221104401587075455923156185237403717232902430414360152102885831336399437586362260193217965366463351442 | 12101948727286387458377902291206421098403276412386630480169199616962642036995734848087520072010782575751244031359492695336424774623851965627962673622767340 | [
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[
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[
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] | [
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[
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3.2057733026004227
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[
... | [
true,
true,
true
] | Be9O9 | BeO | AB | [
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] | [
0.5,
0.5
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4,
4,
4,
4,
4,
4,
4,
4,
4,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/2178/MD_1248557182380155369062178.json | null | null | null | {"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 4]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "12485571823801553690621782736777240536163220490228343596998902005588141628440758254907491047212161688808310202039394989579472825514584500087677061890602444", "id": "MD_1248557182380155369062178"} |
PO_1002586795872260648058193 | 10025867958722606480581932306916391038331956689011479700524952303474259543779995650840508793429774232473808907364037813759925542637079717990735050631517102 | 2025-04-25T14:48:34 | DS_xnio123pebli_0 | 1 | VASP | PBE | -24.532816 | [
[
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[
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[
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[
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[
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[
0.00224283,
0.115194... | [
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[
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[
0.04845299,
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] | false | null | null | null | null | null | 0.639481 | 0.294954 | null | CO_7931630399677758783624182 | 7931630399677758783624182292018141143261666516494042608058381280931728364914708886808441927156737693652910486044680735316570083082784174060419554993373806 | 141162337132582902283678726068165997816240685058130898019154366820174492265385898765350414073708041603700604842154803009927396831827905061235863439636491 | [
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] | [
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[
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6.165827900407176,
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[
... | [
true,
true,
true
] | In3O3 | InO | AB | [
"In",
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] | [
0.5,
0.5
] | [
49,
49,
49,
8,
8,
8
] | 6 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/9478/MD_4856315457008499571649478.json | null | null | null | {"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "4856315457008499571649478141796723078173707753460454401887537373731973919807705180990338451282787229907841816247367630033992142133327984999583069587969018", "id": "MD_4856315457008499571649478"} |
PO_1002561119732561054623503 | 10025611197325610546235033461766829608794752130946737882126936284808087436862341800975041182177622984257060225159036845854723209290747422805778044749151723 | 2025-04-25T14:56:36 | DS_xnio123pebli_0 | 1 | VASP | PBE | -63.406405 | [
[
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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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... | [
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[
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0
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[
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] | false | null | null | null | null | null | 0.009154 | 0.007359 | null | CO_4245997995900607495980992 | 4245997995900607495980992599169277112754445026535799775097174824796900734031455166023209906631956983255289555145873651211369896790058560610538955709538958 | 6855623557498751600102755568233109005807614788868411004897848043961014637775897994272907092805651127305515826053426806227585495138382654879306889315421200 | [
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[
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[
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3.706580031654217
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[
5.6... | [
true,
true,
true
] | Eu4P4 | EuP | AB | [
"Eu",
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] | [
0.5,
0.5
] | [
63,
63,
63,
63,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/1486/MD_1281557280067517108431486.json | null | null | null | {"input": {"ENAUG": 549.628, "ENMAX": 337.5, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "12815572800675171084314862259030903842303872363812382073228661034735518599733302169501952066398586064822110645616475340272251469362312773341148010598424471", "id": "MD_1281557280067517108431486"} |
PO_1002517199915877642471955 | 10025171999158776424719559595640489426022955932043341704610609818633820500216792929884831088575371459755855884931049805181783373933694125079257242937451981 | 2025-04-25T15:12:58 | DS_xnio123pebli_0 | 1 | VASP | PBE | -21.640415 | [
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[
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[
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[
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0
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[
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0
... | [
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[
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0
],
[
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] | false | null | null | null | null | null | 0.004636 | 0.003083 | null | CO_6431729547472431938622377 | 6431729547472431938622377845277787074574217720883297535655301062531222227402178704069623019580946906328065403968854509592736368493259215731196138063771776 | 5349417882855241696445848393158561350152595358112620906095921270280247165521896571784929124714132212765815143802832856066509360099076225831756021151773758 | [
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[
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true
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0.6666666666666666
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41,
81,
81,
81,
81
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1
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PO_1002517945827057772136870 | 10025179458270577721368709387344950636458127336869818629338936880579606842970881163789222493033080870675400278773950290909057478915290195265387073346346178 | 2025-04-25T15:29:01 | DS_xnio123pebli_0 | 1 | VASP | PBE | -34.816541 | [
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[
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true
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0.42857142857142855
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8,
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78
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1,
1
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PO_1002558616622625892452214 | 1002558616622625892452214173096634175586446759325828477692219863440435502853120460115886126416950204867124008330577407681430249833223686780854527076716735 | 2025-04-25T15:45:13 | DS_xnio123pebli_0 | 1 | VASP | PBE | -25.602962 | [
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[
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] | false | null | null | null | null | null | 0.913357 | 0.561281 | null | CO_1066109343213290324857341 | 10661093432132903248573410774365449895761451527871442384277807171825543621630879114635176430436339349966672906470718649069030989414493111182201952123115029 | 7114778809534617160690198818986181237774357716324892943489903904022654395902610857215332069376596125428360765995211618271741680058107736678078273689090102 | [
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0.5
] | [
78,
78,
78,
34,
34,
34
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1
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PO_1002599931084884866732102 | 10025999310848848667321027184137670896479769667660949812634496753548130940828939074250775076892174118032094936556223683770185145003527937647747717947161906 | 2025-04-25T16:00:55 | DS_xnio123pebli_0 | 1 | VASP | PBE | -11.487359 | [
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[
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[
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] | false | null | null | null | null | null | 0.009921 | 0.006233 | null | CO_5454664469613336296551065 | 5454664469613336296551065384562389522120507791923509908507897034741566250971866360304630164145002818363159517483263007051588196182567727971449968390309122 | 1538211445729585293684042566429539497335917973253423480285662825651516766554765714002760319589757783895562220425537165339803555558829711110661774594192180 | [
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true
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0.5,
0.5
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19,
19,
19,
19,
81,
81,
81,
81
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1,
1
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[
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[
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[
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] | false | null | null | null | null | null | 0.01219 | 0.006785 | null | CO_9216780328692897794679938 | 9216780328692897794679938296341437609123551874430451323368528002699724820015598920542022844784505521349231947339053999742148569328741042449806599022525635 | 8324329847921916805935293811836434338589120580161128960368939833108459073772719343215793295853818923708287514981187611464367610386315495764224707042753644 | [
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[
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true,
true,
true
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0.5,
0.5
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27,
27,
27,
27,
7,
7,
7,
7
] | 8 | 2 | 3 | [
1,
1,
1
] | [
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] | data/MD/7765/MD_1088296298161711784227765.json | null | null | null | {"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 13]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "10882962981617117842277658690895328701841748736938972165442840215028487728452190058019368212440541676868990862784634108306539803060368516317152908490126810", "id": "MD_1088296298161711784227765"} |
PO_1002533147366957848051637 | 10025331473669578480516372524777862530940517105280171080020185425344054269963480725123787995052641591263065860274413783603384966929941297697448024539915812 | 2025-04-25T17:20:29 | DS_xnio123pebli_0 | 1 | VASP | PBE | -32.628067 | [
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[
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[
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[
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] | false | null | null | null | null | null | 0.029489 | 0.027669 | null | CO_1308631000898932571202678 | 13086310008989325712026783957740789397947470302821814113276121587493506127008344503061773713430297334087976624522184713232863057980190993493907186365210844 | 1382627346310381439599516149263507091373078423309470891660555954063069029750335259274521116092221503189940892754372346908271715872713317697749169047321900 | [
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[
6.0519514... | [
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true
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0.5
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34,
34,
34,
34,
50,
50,
50,
50
] | 8 | 2 | 3 | [
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1,
1
] | [
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] | [
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] | data/MD/2698/MD_5529493083353020102062698.json | null | null | null | {"input": {"ENAUG": 446.842, "ENMAX": 301.3625, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "5529493083353020102062698461136240529108097454865222698749265232672854481050831251547530307058541592569339886831484817117159539162997421331429564318507990", "id": "MD_5529493083353020102062698"} |
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[
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[
0.00183301,
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[
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] | false | null | null | null | null | null | 0.021721 | 0.017248 | null | CO_3738015043144205630098335 | 3738015043144205630098335194773663862758139885697468276125920040523319249890847921058486270445348028366816659348474667997864113292312834837241346899217668 | 8586946632114194013222812024671212418143099173559450338488142575966701118895969303529188902701008448902215146915256957838701231983880042486790608765663364 | [
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[
... | [
true,
true,
true
] | Ag4Cl4 | AgCl | AB | [
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0.5,
0.5
] | [
47,
47,
47,
47,
17,
17,
17,
17
] | 8 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/1652/MD_8790480957135511808061652.json | null | null | null | {"input": {"ENAUG": 412.496, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8790480957135511808061652897476150851481604757629129540156757530984276545597968019423332111299441044316605441889725915052592585526316804536549352728086853", "id": "MD_8790480957135511808061652"} |
PO_1002543103416162684935965 | 1002543103416162684935965932668454227279370383666385933249293154100150549774550491744796573463961627849040633629551861658388697561978280756788416898845481 | 2025-04-25T17:37:22 | DS_xnio123pebli_0 | 1 | VASP | PBE | -40.211278 | [
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[
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[
0.00787953,
0.01510... | [
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[
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],
[
0,
0,
13.83591556
]
] | [
[
5.639514991115041,
12.664923610035403,
3.5753756050358345
],
[
6.179510920346839,
6.40870570458937,
6.776497027208915
],
[
5.05823092167246,
7.007336920781646,
2.316437485041254
],
[
7.048890272772573,
7.658428759271845,
9.029380894435175
],
[
3.... | [
true,
true,
true
] | Cd10Te10 | CdTe | AB | [
"Cd",
"Te"
] | [
0.5,
0.5
] | [
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 20 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000015007__trajectory_0__frame_53"
] | [
"alexandria_id:agm1000015007"
] | data/MD/3591/MD_2765337850634461685783591.json | null | null | null | {"input": {"ENAUG": 456.106, "ENMAX": 342.9275, "PREC": "high", "kpoints": [1, 1, 3]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2765337850634461685783591899363734877663931860563645972130588262812285879717451632895104944553055765081861018585293688871266521656336842576442332162710718", "id": "MD_2765337850634461685783591"} |
PO_1002521253764020077033761 | 10025212537640200770337616131623585993460254048667591538679630295009343302575919637931259658914704927327225786160445236381686470282910344099166527393334791 | 2025-04-25T17:45:36 | DS_xnio123pebli_0 | 1 | VASP | PBE | -6.92967 | [
[
0,
0,
0.003337
],
[
0,
0,
-0.003337
]
] | [
[
-0.03800874,
0,
0
],
[
0,
-0.03800874,
0
],
[
0,
0,
0.00065368
]
] | false | null | null | null | null | null | 0.003337 | 0.003337 | null | CO_5582866916469054587171695 | 5582866916469054587171695373009504012241038642351715095557820570858559274300979406763531448276410800492737618081163236347363690566052175061129885555047905 | 11996856187543652213441717154160875688925059718812226333459024802008427438839670017028856477351066749147923101347849907249452407094960054233535033475587049 | [
[
15,
0,
0
],
[
-7.5,
12.99038106,
0
],
[
0,
0,
5.982619
]
] | [
[
3.75,
6.49519053,
4.44788303068726
],
[
3.75,
6.49519053,
1.45713541826374
]
] | [
true,
true,
true
] | BaSe | BaSe | AB | [
"Ba",
"Se"
] | [
0.5,
0.5
] | [
56,
34
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000013373__trajectory_0__frame_2",
"alexandria_1d__file_alex_go_aaa_000__id_agm1000013373__trajectory_1__frame_0",
"alexandria_1d__file_alex_go_aaa_000__id_agm1000013373__trajectory_2__frame_0"
] | [
"alexandria_id:agm1000013373"
] | data/MD/3710/MD_1623884074691294366073710.json | null | null | null | {"input": {"ENAUG": 446.842, "ENMAX": 264.4175, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "1623884074691294366073710996218548862447941595393624046299171594742791631439046613162566636665057619973088655456329181061399338157632852306795238805515015", "id": "MD_1623884074691294366073710"} |
PO_1002577059281761657238699 | 10025770592817616572386995064043694099398300930796093135886988290696862114474550138068117688806682986981757586227783755920092074521560381266920510556572588 | 2025-04-25T17:45:36 | DS_xnio123pebli_0 | 1 | VASP | PBE | -25.200419 | [
[
0.05460806,
0.09184113,
0
],
[
-0.05460806,
-0.09184113,
0
],
[
0.01189061,
0.02113816,
0
],
[
-0.01189061,
-0.02113816,
0
]
] | [
[
-0.15471927,
0.48653653,
0
],
[
0.48653653,
0.390292,
0
],
[
0,
0,
-0.99956023
]
] | false | null | null | null | null | null | 0.10685 | 0.065551 | null | CO_5483602092263056083721063 | 5483602092263056083721063973156145022664193586344018021257839997562616344103596693217000119850302364954449212016762707069866402091981658758477607773221657 | 6664571629525057699877152802361913015451326608666706658459978474011305460726779886184564503961907521165752435491886772217178147090849138851376893876357700 | [
[
17.45948892,
0,
0
],
[
-8.72974446,
15.12036094,
0
],
[
0,
0,
3.21515384
]
] | [
[
5.607812722430133,
9.684235248773472,
2.074625599536832
],
[
3.1219319121647566,
5.436125691226527,
2.074625599536832
],
[
4.8550259062576275,
8.39705978804937,
0.46702745952148805
],
[
3.8747183791474815,
6.72330115195063,
0.46702745952148805
]
] | [
true,
true,
true
] | S2V2 | SV | AB | [
"S",
"V"
] | [
0.5,
0.5
] | [
16,
16,
23,
23
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000013242__trajectory_0__frame_2"
] | [
"alexandria_id:agm1000013242"
] | data/MD/0627/MD_1258490081099416668890627.json | null | null | null | {"input": {"ENAUG": 526.568, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 12]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "12584900810994166688906279106198431642703499821375326890757351384525686658493017422396776594095158358874031087311090078917954841366216662550669885382769051", "id": "MD_1258490081099416668890627"} |
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