property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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PO_1002518984901241192723054 | 10025189849012411927230543568185715472813236793572181710825086789942060627269963781576472612164860728792366068800686503041086570840465746414964952781058064 | 2025-04-16T17:35:49 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.49913 | [
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PO_1004885544125953618596618 | 10048855441259536185966183094734895727526956452117848865281904010638706802784018111904349197837852977268032062443955844657348690829045146175288397469932172 | 2025-04-16T21:57:13 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,104.080366 | [
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PO_1005965975115454255658342 | 10059659751154542556583425438655306547226725296417697369030378887746256265398425656118035882220667129051948406068869427638027852961353799173619403078698850 | 2025-04-16T17:39:46 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.449171 | [
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PO_4966198406276769690671995 | 4966198406276769690671995506729546522979868673227780521802447088922541365134019684569248588645250830479260301982108074933385646677765494894984100490532141 | 2025-04-16T18:49:27 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,103.040998 | [
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PO_4964282488805872101518015 | 496428248880587210151801581560003093822456475433669713514391840592952421730461467019197704043896723022271285394206530563713458804540159018507846261008091 | 2025-04-17T17:45:49 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,103.002954 | [
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PO_1007984652245301511458385 | 10079846522453015114583856927423041354920658275510859004714176120995765081860780980288683815774677708917678187787658369682661588218761654732162123127513241 | 2025-04-16T20:04:53 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.9776 | [
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PO_1013399122188738854684646 | 10133991221887388546846460808577462731554310654719126825080564466292805837437583453805182119625995152818897120122953538830572638947044043625541488729078353 | 2025-04-16T17:54:05 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.674163 | [
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PO_4484526111014177416481897 | 448452611101417741648189733288759581029843973720296979169822709669330170811843440612576608665080531794729789047134495442385790497886996204321052122601175 | 2025-04-16T21:23:51 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.185463 | [
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PO_4525038759985927388403285 | 4525038759985927388403285186686015955772547393032540405799781351215212939696494467330746350407687773628009220488479257987075931589059291176695528471571937 | 2025-04-16T18:34:37 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.911306 | [
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PO_4552183781584860508018867 | 4552183781584860508018867601813784123508247279701427147854533602751676467245464389004840953896351229045773237857349283963179542232164217558712419234460782 | 2025-04-16T18:13:40 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.746025 | [
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PO_1053472551387747896502644 | 10534725513877478965026447607403115504727388011449938939662630999877113583326924412190070383822682834799301713447018000626588991654311703884697291979500339 | 2025-04-17T18:48:22 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.092621 | [
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PO_1054301020322526581720463 | 10543010203225265817204630557399224790120907957573370909501782076364159810673356037774714007635968008657972482393538642797911776334368955061546016385481596 | 2025-04-16T21:37:22 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.841376 | [
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] | [
"benzene_test_QE_PBE_TS"
] | null | data/MD/0770/MD_6128271349992784112950770.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"} |
PO_1035090006851935158939234 | 10350900068519351589392348505314284733173882096474445424911152226763731228781757380341876520097321399486695503051901596189981587443125039380925652480535068 | 2025-04-16T18:05:53 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,048.319182 | [
[
2.17478025,
-0.20271562,
-0.9047358
],
[
-6.42150815,
-4.5613534,
-3.63636347
],
[
3.90954174,
-1.55215936,
3.7015317
],
[
-0.98056152,
2.39664674,
1.17844758
],
[
1.30870151,
0.41578019,
0.85886191
],
[
0.76012097,
3.48576207... | [
[
6.774330558256632,
-1.7731710065530628,
-1.2853745531483027
],
[
-1.7731710065530628,
2.1935889551556946,
2.4589167359001722
],
[
-1.2853745531483027,
2.4589167359001722,
-1.9326467575640185
]
] | false | null | null | null | null | null | 8.675532 | 3.15108 | null | CO_8865857142188058335006786 | 8865857142188058335006786541269988370601496335249169727739451179625525919887972124141174666958139967274105864187478281016649934731851871087582781147074884 | 9910118734301399377490638177918635237628016369448896186710573642436389043650194682254842878814715295466017623444501629135647515700185435291480203985793289 | [
[
5.5146,
0,
0
],
[
0,
5.4951,
0
],
[
-2.691604806030151,
0,
7.164695145514245
]
] | [
[
2.38586,
4.77268,
6.37704
],
[
0.618616,
1.22146,
1.1764
],
[
-0.369244,
2.56915,
4.01756
],
[
2.90596,
2.44029,
2.76089
],
[
1.91192,
4.17118,
5.5349
],
[
1.05415,
2.06947,
1.42906
],
[
0.442902,
2.69252,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_QE_PBE_TS"
] | null | data/MD/0770/MD_6128271349992784112950770.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"} |
PO_1091781012379245851642551 | 10917810123792458516425516572232876812835432523731581180749195622541223993870212174281492475537912722921000108993048365606895105300233826213597807793651974 | 2025-04-16T17:54:01 | DS_23820czfaq24_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,104.549678 | [
[
-3.67080649,
1.74689556,
-4.16236638
],
[
0.4259088,
1.33261767,
1.5078924
],
[
-1.12170922,
3.68141924,
-3.30907785
],
[
-0.20697517,
0.20773313,
1.21052956
],
[
-0.20139896,
-1.52249885,
-0.24658971
],
[
-0.82175393,
1.80776... | [
[
0.6120788927260391,
-0.3860073807940345,
2.8062261098710777
],
[
-0.3860073807940345,
9.708107239925221,
-8.243613392075066
],
[
2.8062261098710777,
-8.243613392075066,
-0.9297893349249367
]
] | false | null | null | null | null | null | 8.191569 | 2.539872 | null | CO_1261716632439637479283077 | 12617166324396374792830779459323406732748929450374949989235795349225178953539460240297326436205787074406141234129607941912700862315303136333868500014248933 | 12913177935462553308088471413881166949584262263697399906428667756552721483213567796567451655238775794696937681149934807136244049925871868724508628001737371 | [
[
7.40651,
0,
0
],
[
0,
9.35088,
0
],
[
0,
0,
6.79768
]
] | [
[
6.7844,
1.42471,
0.360968
],
[
0.31226,
8.1783,
6.50537
],
[
4.089,
7.94212,
3.75449
],
[
3.15752,
1.16745,
3.16809
],
[
0.408825,
6.21135,
3.33468
],
[
7.33271,
3.51355,
3.44297
],
[
3.13726,
3.14927,
6.66... | [
true,
true,
true
] | C24H24 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 48 | 2 | 3 | [
1,
1,
1
] | [
"benzene_test_QE_PBE_TS"
] | null | data/MD/3662/MD_9227642908899945704603662.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x2x3"}, "hash": "9227642908899945704603662841450792353844238779400398652070414283727933236316402064006659331259392495544732672518448774084617953389209290526302229448696907", "id": "MD_9227642908899945704603662"} |
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