DFT-Polymorphs -- ColabFit
Collection
Datasets from DFT-Polymorphs in ColabFit format • 18 items • Updated
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_4937227890556483300969210 | 4937227890556483300969210277959987200284085326449784731455159425984746215371544522631219845641937088417900689742775764259681298153746083497680458627597617 | 2025-04-16T18:21:17 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.4269 | [
[
0.12992303,
1.53973296,
-2.03060353
],
[
5.66359294,
-2.5306352,
-0.57090081
],
[
0.71364929,
-2.19531489,
0.04231626
],
[
0.20902305,
-2.08693873,
-1.20631963
],
[
-0.33728849,
-2.85526975,
1.45523799
],
[
-0.42286615,
-1.452... | [
[
-3.422238098345293,
-3.8042238018151013,
-0.1734054647415449
],
[
-3.8042238018151013,
-1.4586217680691513,
-2.892148083352456
],
[
-0.1734054647415449,
-2.892148083352456,
6.423201710580642
]
] | false | null | null | null | null | null | 7.068314 | 2.732111 | null | CO_6727997147700748422270943 | 6727997147700748422270943633952315473764298559415819378947259552849712483241963046190775188989300093519413621778415988358071231727462357091420457502350395 | 2224082698493305262492789188267638577200786696053341338648431707060145261160291898283566952988589495979244027453638075244559320177872043495019903211655058 | [
[
5.55178,
0,
0
],
[
0,
6.56287,
0
],
[
-1.4910782540279932,
0,
6.1488205585514395
]
] | [
[
1.16939,
2.46532,
-0.0345624
],
[
2.89116,
4.09845,
5.88381
],
[
0.801278,
5.81636,
3.32161
],
[
3.15123,
0.811632,
3.14924
],
[
0.281276,
2.68794,
0.97804
],
[
3.93917,
4.20441,
4.89959
],
[
1.7155,
5.61214,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_val_QE_PBE_TS"
] | null | data/MD/2427/MD_8957425062916214148262427.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"} |
PO_1000267447021912476081872 | 10002674470219124760818720952991666655245296111699399237865426315626607307560189553908277992684878987126347541358812749072873398100088972482915982567081776 | 2025-04-16T22:03:29 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,050.186253 | [
[
-1.36948061,
-1.80272734,
-3.00509956
],
[
0.23226043,
-0.4330269,
1.5900145
],
[
-3.44323755,
-3.81982743,
-2.60936292
],
[
3.14944366,
-0.095534,
1.32856329
],
[
1.40874883,
-0.86137593,
0.84584312
],
[
-0.43069825,
0.696989... | [
[
13.990010257436085,
1.119320427408145,
5.545171207339691
],
[
1.119320427408145,
-1.4649841177243914,
9.35544558836895
],
[
5.545171207339691,
9.35544558836895,
-1.4047820217177553
]
] | false | null | null | null | null | null | 8.55525 | 3.326232 | null | CO_2564621824106229779021009 | 2564621824106229779021009415894563915564263162762858193620189585114741097359402731416954519877322404084506908035261387759207219709396145411448583852990813 | 4505623396178939013230675753359825998336389114058717687666643506206763954301997884324588265422452396747673467486984889799788900335002199716455717422175710 | [
[
5.5146,
0,
0
],
[
0,
5.4951,
0
],
[
-2.691604806030151,
0,
7.164695145514245
]
] | [
[
3.53977,
4.38422,
6.73145
],
[
-0.869429,
0.974211,
0.117261
],
[
-0.173843,
3.07666,
4.65201
],
[
3.09397,
2.85134,
2.90345
],
[
4.03204,
3.62576,
6.17343
],
[
-1.53542,
1.65556,
0.616708
],
[
0.661802,
2.9951... | [
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_val_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_4906268971623350471788907 | 4906268971623350471788907173881841546790125530529505480437815311104701179092790649870283246156857232763032864520696918672172161192811875759889562781231913 | 2025-04-16T17:56:02 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.877844 | [
[
2.99742533,
-0.88997329,
-1.14456017
],
[
-1.21677168,
0.71438488,
0.37144844
],
[
3.77499766,
2.88647447,
0.3921322
],
[
1.12654804,
-0.59807533,
0.86943171
],
[
2.14487188,
0.02999553,
-1.32426543
],
[
-4.53250201,
2.1077937... | [
[
5.171885694398756,
-1.8427012706518713,
-0.5892148693785553
],
[
-1.8427012706518713,
3.3309906001175955,
3.562783234358818
],
[
-0.5892148693785553,
3.562783234358818,
1.2986408105410867
]
] | false | null | null | null | null | null | 7.044028 | 2.96679 | null | CO_9682354671191986969594674 | 9682354671191986969594674241902259461745367271805723609342701718025476840390887255129876281676831463315344977726718859716544856211160289270615539118124438 | 1169872819682815821609270905076029187511559355825855792724117136030270135030744576120408550312922897768870231860394708386111997937398591089978958106443132 | [
[
5.5063,
0,
0
],
[
0,
6.5091,
0
],
[
-1.4788635836524346,
0,
6.098450421291189
]
] | [
[
1.23828,
2.61439,
0.0191847
],
[
2.93932,
3.92956,
6.08415
],
[
0.592964,
5.80265,
3.09289
],
[
3.13781,
0.716981,
2.95406
],
[
0.472784,
2.49583,
1.16057
],
[
3.76196,
3.98844,
4.94012
],
[
1.51743,
5.75548,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_val_QE_PBE_TS"
] | null | data/MD/2427/MD_8957425062916214148262427.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"} |
PO_1005134845068082276241665 | 10051348450680822762416659854835212633877920696151619396357384885737475179666144889575997434418096058291243967157539964789449239464400331865830487158965526 | 2025-04-17T18:48:22 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.762255 | [
[
-2.79511311,
3.2822507,
-0.20289842
],
[
2.36984298,
-1.48854099,
0.46798389
],
[
-0.03001224,
-1.53759097,
-0.05241427
],
[
0.06473989,
2.84461381,
-0.09057588
],
[
0.054773,
-0.32514337,
-0.07035364
],
[
-1.94305563,
0.32581... | [
[
0.5441384745347648,
-4.207167268140461,
0.5229535591599435
],
[
-4.207167268140461,
3.3515320749462845,
0.009219361320524136
],
[
0.5229535591599435,
0.009219361320524136,
2.8328939615108415
]
] | false | null | null | null | null | null | 5.641337 | 2.378827 | null | CO_3664052776149827149812617 | 3664052776149827149812617199317022095300776425477140081637560001315278725714506881936004122747183629619596749474005691265961530253847314851243475854691920 | 4586532658991215018659540721395357540017319046077731618229953135988892281589376621509300542049694861977470275077058445868018413847607977924095477122761251 | [
[
5.50353,
0,
0
],
[
0,
5.4214,
0
],
[
-2.684260915295641,
0,
7.160326931329058
]
] | [
[
1.72782,
5.36293,
6.49329
],
[
1.21561,
-0.113979,
0.692309
],
[
-0.406155,
2.58416,
4.54675
],
[
3.16797,
3.02215,
2.57325
],
[
0.773597,
5.44276,
5.96641
],
[
2.266,
-0.125345,
1.18736
],
[
0.427712,
2.4545,
... | [
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_val_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_1005759208117478850953709 | 10057592081174788509537090554065376740558503047246725757797651271340930319581681236991283763033904341642199207466891559539739133551624804837539775225362636 | 2025-04-16T20:59:49 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.34145 | [
[
2.73708766,
-1.32095874,
1.89038914
],
[
3.06573031,
2.38103294,
4.29057243
],
[
3.23539387,
4.78734548,
0.92054424
],
[
-1.56582992,
-2.07746704,
0.36588637
],
[
-2.29465978,
0.57252884,
-1.57349721
],
[
-1.39176334,
-0.17575... | [
[
1.3252545052870905,
1.6822109685520534,
-2.238589016331385
],
[
1.6822109685520534,
2.9529105936492495,
-1.5953726761149556
],
[
-2.238589016331385,
-1.5953726761149556,
-3.493759911486889
]
] | false | null | null | null | null | null | 5.85097 | 2.774616 | null | CO_1190038031087974289155707 | 11900380310879742891557074277889562886559291680884559956771213560562235770382690582686878721079476704116207074465802322873279997337288458008566384784375015 | 2403640394770146213844780824144277013671415950246909471438761256277546694394474898112209615353772628491444341329749279377802051853172011493950656817960031 | [
[
5.56015,
0,
0
],
[
0,
5.54049,
0
],
[
-2.713837906249293,
0,
7.223876710673048
]
] | [
[
1.77512,
5.82985,
6.20564
],
[
0.914386,
-0.0679555,
0.827792
],
[
-0.198683,
2.46505,
4.50416
],
[
3.14171,
2.73776,
2.84703
],
[
1.04318,
5.79996,
5.49667
],
[
1.75215,
-0.161696,
1.65792
],
[
0.645016,
2.466... | [
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_val_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_1005741619811219091879819 | 10057416198112190918798190287520571557909884780521320560296742329864582118018281631250540169887229926025063888741875886164908011050473225406541366032317137 | 2025-04-16T19:01:50 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,104.49943 | [
[
0.51985823,
-0.73810949,
-1.96095797
],
[
1.00562181,
0.81580722,
2.1372393
],
[
1.05280337,
0.33529435,
0.85814765
],
[
0.722959,
2.38361433,
-3.90020606
],
[
-0.22731389,
-4.20308418,
-5.79990645
],
[
-4.62955374,
3.24284313... | [
[
-10.327165909196948,
1.492976046154307,
4.676876028672007
],
[
1.492976046154307,
2.5410795143129348,
-3.440620029819794
],
[
4.676876028672007,
-3.440620029819794,
14.687325313534416
]
] | false | null | null | null | null | null | 7.166345 | 2.54895 | null | CO_1245009917684169804753467 | 12450099176841698047534678647025341625773083648612263279983599644073337150347346808545218243880347657942956116824671955182358834954029767992050490446496308 | 4000517273956395811643991262075392345552869649402096529634517449324471940731214844815550727574205241260629555639768688663373853703906431925345469338349197 | [
[
10.20672,
0,
0
],
[
0,
6.15603,
0
],
[
-0.9005108799957908,
0,
7.07464860950063
]
] | [
[
3.33904,
3.42785,
4.05072
],
[
5.78631,
2.47331,
3.02793
],
[
5.3505,
0.391576,
6.40328
],
[
4.19732,
5.31159,
0.84625
],
[
4.56091,
3.7852,
4.6708
],
[
4.6495,
2.06056,
2.4705
],
[
4.07212,
0.471265,
5.988... | [
true,
true,
true
] | C24H24 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 48 | 2 | 3 | [
1,
1,
1
] | [
"benzene_val_QE_PBE_TS"
] | null | data/MD/9662/MD_8722039970351817256879662.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "2x3x3"}, "hash": "8722039970351817256879662738631659993212395373612882128442077748034676800707913967084172404101594382041547921188924448225831010954248762267687827140449371", "id": "MD_8722039970351817256879662"} |
PO_1004794611461755625844439 | 10047946114617556258444396450132884551817188641962890872953310735084339817699688861906501094538604282194819873981715903735122135948664428323612755535427802 | 2025-04-16T21:57:13 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.712991 | [
[
3.30583029,
-4.386769,
1.30683258
],
[
0.60385723,
-0.37184748,
1.42352805
],
[
1.65782197,
-0.71524389,
0.50397549
],
[
-4.79427049,
-2.4834269,
-1.1353281
],
[
-2.56922516,
1.0044877,
1.24302446
],
[
-0.75631625,
-0.99650648... | [
[
6.902770713125388,
3.5256692270083976,
-1.0218723218221695
],
[
3.5256692270083976,
4.201619334897679,
-6.427707149383477
],
[
-1.0218723218221695,
-6.427707149383477,
3.8062481254823606
]
] | false | null | null | null | null | null | 6.239637 | 2.965645 | null | CO_1135976820911498927534981 | 11359768209114989275349818261980057748905185223238425025791921535513141511553848495108517454638417610419516832877028693963021431935465053947748772008702771 | 4808119877221249377994403842434741983417593566176631093486673391479497246104563294672518362586030188289747566837081692228206590753700153140532127349602792 | [
[
5.68404,
0,
0
],
[
0,
6.71921,
0
],
[
-1.526600485664265,
0,
6.295305042233429
]
] | [
[
1.01267,
2.75244,
-0.0138904
],
[
2.74006,
4.04569,
6.27166
],
[
0.938733,
6.20273,
3.10144
],
[
3.6214,
0.590983,
3.16028
],
[
0.179651,
2.52217,
1.03572
],
[
3.68965,
4.34253,
5.32048
],
[
1.84216,
5.95462,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_val_QE_PBE_TS"
] | null | data/MD/2427/MD_8957425062916214148262427.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"} |
PO_4947244752092237915771686 | 4947244752092237915771686176460883004469465747892939763706084904516880072474193034106747028737667266424272135074038384446031250294282296293420310054860262 | 2025-04-16T16:32:54 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.690377 | [
[
-2.53281524,
-0.04705918,
0.150822
],
[
1.30489191,
-2.50596083,
0.89348876
],
[
0.71762036,
-2.06259372,
-2.01981749
],
[
-3.45525644,
-1.3929296,
0.86659476
],
[
3.20180805,
-0.45611001,
0.86559254
],
[
-1.44461779,
3.418609... | [
[
2.1673350975487886,
-4.5281822573787185,
-0.2333583884060272
],
[
-4.5281822573787185,
0.8098908774091533,
3.1806519557007777
],
[
-0.2333583884060272,
3.1806519557007777,
-0.048616330917922335
]
] | false | null | null | null | null | null | 7.005218 | 2.724662 | null | CO_4937430140299523247092086 | 4937430140299523247092086535292795611121300118572416616092729394907389967864805776308203202159042338914801779694013260899075577030225482332649500897949814 | 12998807570278794883345931578290977896742536245151272367791706638184425853779606997123602172953033016245076724942616420269105935669579331807184269495576094 | [
[
5.41296,
0,
0
],
[
0,
6.39876,
0
],
[
-1.4537932260496578,
0,
5.995066759285683
]
] | [
[
1.14088,
2.47956,
0.0782954
],
[
2.77205,
4.06007,
5.80378
],
[
0.844665,
5.59853,
2.88847
],
[
3.12965,
0.808864,
3.25527
],
[
0.0626527,
2.4568,
1.06253
],
[
3.77714,
4.05622,
4.82413
],
[
1.95354,
5.48649,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null | data/MD/2427/MD_8957425062916214148262427.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"} |
PO_4945835465084295717683713 | 4945835465084295717683713736594328254768487501820892745668408501277745351132601653715877990163681623701984518102087416142628879721099135660437833480305175 | 2025-04-16T16:59:46 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.045781 | [
[
-0.52359404,
0.44421043,
-0.39116238
],
[
3.71467287,
-0.82636649,
0.05818537
],
[
0.10453261,
1.93147487,
-2.69155289
],
[
0.87757774,
0.64057748,
-0.3904507
],
[
-0.03815261,
0.74025302,
0.92323387
],
[
-1.24081973,
-0.65576... | [
[
2.224081913359541,
-2.8634160710905467,
-0.5749716586305693
],
[
-2.8634160710905467,
-2.3552588162880497,
-2.6347759552385184
],
[
-0.5749716586305693,
-2.6347759552385184,
-4.487189976967282
]
] | false | null | null | null | null | null | 6.230281 | 2.430706 | null | CO_9793086259981453508019837 | 9793086259981453508019837704802940111529610792103391815788843129971746482699397337386334270174789131929601201477432076063598899436155956016631769846252674 | 5711784186509675985605159937805692125776506913195101815171531344832727921617052910756692191463870374198195438230072391860247167110527385589674193627124886 | [
[
5.56015,
0,
0
],
[
0,
5.54049,
0
],
[
-2.713837906249293,
0,
7.223876710673048
]
] | [
[
1.59542,
5.49852,
6.32124
],
[
0.865624,
0.224823,
0.820262
],
[
0.0296559,
3.06919,
4.24422
],
[
3.12659,
2.23242,
3.02837
],
[
0.865346,
5.28112,
5.5085
],
[
1.84833,
0.384376,
1.37759
],
[
1.08283,
3.29061,
... | [
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_val_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_4946870490442682230053819 | 4946870490442682230053819022990490782970069836370861672583841939101049122814782525215963562905829974938214531888319893612983306731320542431742166587540588 | 2025-04-16T20:41:37 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.872157 | [
[
1.3229336,
-1.28787505,
0.128141
],
[
-3.4782943,
2.6852992,
0.14210364
],
[
5.87711516,
7.50565817,
2.5119317
],
[
-1.35497367,
-0.45282209,
1.54537627
],
[
1.05053592,
-1.75927594,
0.29433537
],
[
3.04972261,
-2.75770329,
... | [
[
4.076339382430931,
3.8824764519746355,
-1.7355348059896953
],
[
3.8824764519746355,
-0.1637599909444486,
-2.397598788986921
],
[
-1.7355348059896953,
-2.397598788986921,
-4.991468743591085
]
] | false | null | null | null | null | null | 9.858255 | 2.673359 | null | CO_3370807298194556439235338 | 3370807298194556439235338404366270589647123502838342022517873517717692543733474805795368209993286036225302987271785292822566077099954174405222076909698525 | 11902511006599731452590953141384511649307840998863860142061549195632940098443673896809291078139317871764486042954180505103827118435128813166168112824201890 | [
[
5.5063,
0,
0
],
[
0,
6.5091,
0
],
[
-1.4788635836524346,
0,
6.098450421291189
]
] | [
[
1.03657,
2.49934,
0.246779
],
[
3.02387,
4.19083,
6.0784
],
[
1.07026,
5.40384,
2.78847
],
[
2.98372,
0.976921,
3.06339
],
[
0.00529937,
2.45841,
1.21152
],
[
3.89936,
4.15228,
5.05178
],
[
1.97179,
5.62958,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_val_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_4961398729905170639080637 | 4961398729905170639080637123202803467044599142183057625866883256182306526205637360933891255666347435432384233727043829420189534504639205536896967205360652 | 2025-04-16T16:51:12 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.079209 | [
[
4.10609879,
-0.98328843,
3.42749083
],
[
1.98272571,
0.25329618,
2.91470545
],
[
2.52069274,
-0.43532881,
1.42442768
],
[
-0.49426237,
-1.50002843,
1.08788558
],
[
-2.72355183,
0.67247305,
-2.49537225
],
[
1.64585451,
-0.53217... | [
[
1.0650155882255816,
1.484584295570018,
-1.6101349136941718
],
[
1.484584295570018,
-5.2524204619736,
3.959079686664662
],
[
-1.6101349136941718,
3.959079686664662,
-2.846441450185091
]
] | false | null | null | null | null | null | 5.842682 | 2.675312 | null | CO_1002800928901554340517112 | 10028009289015543405171123166046572569014854961519810276288086436243909722468586370391310129430337699619601546886377140026064472511758879724212524904538989 | 1237601581855937647885148653798410346322399532974639565208145502392982629944020327504095284104609098981208962636381903275713399010133991023493059596702572 | [
[
5.42839,
0,
0
],
[
0,
5.34739,
0
],
[
-2.6476139419930393,
0,
7.062570298061753
]
] | [
[
1.78084,
5.6174,
6.20211
],
[
0.995139,
-0.0654645,
0.910384
],
[
-0.302469,
2.72706,
4.38602
],
[
3.04385,
2.48835,
2.56287
],
[
1.13814,
5.76092,
5.44942
],
[
1.70115,
-0.171219,
1.67303
],
[
0.64367,
2.81541... | [
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_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null | data/MD/0770/MD_6128271349992784112950770.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"} |
PO_4964184384455030092521858 | 4964184384455030092521858699306119482209227845476349359626248795112309088285474829693305976924797960589831922099117004491105704794490712074751904114638412 | 2025-04-16T22:04:30 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.298431 | [
[
-0.55636919,
1.24387446,
-0.83681109
],
[
-3.17616874,
0.6306921,
4.37219264
],
[
12.13430894,
8.35907371,
1.73507311
],
[
-1.41795981,
0.59483394,
1.99863673
],
[
-0.18056067,
0.95183637,
-0.86676497
],
[
1.87932516,
-1.21107... | [
[
1.9930856056047423,
9.484864681531933,
4.801524413502334
],
[
9.484864681531933,
1.9611915398563058,
-0.08883377821957127
],
[
4.801524413502334,
-0.08883377821957127,
-1.6264016840552344
]
] | false | null | null | null | null | null | 14.836645 | 3.323448 | null | CO_1319162106834122215437819 | 13191621068341222154378194587734585929542585189702844166834329465613564753810455181097739816454084320869410211652972060580212706385816786234053279443218657 | 8151833442868435187303344584382244073028562929070571097216501982749503721496688458870021770237362499701695040932326254608153102254152162635963992609972155 | [
[
5.46003,
0,
0
],
[
0,
6.4544,
0
],
[
-1.4664344554331223,
0,
6.047195915423822
]
] | [
[
1.20693,
2.36293,
0.208519
],
[
2.90713,
4.02838,
5.84999
],
[
0.820119,
5.56213,
2.84105
],
[
3.12714,
0.817703,
3.11044
],
[
0.123175,
2.33487,
1.11842
],
[
3.96035,
4.11035,
5.00823
],
[
1.7944,
5.75675,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_val_QE_PBE_TS"
] | null | data/MD/2427/MD_8957425062916214148262427.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"} |
PO_1007687941215896284942677 | 1007687941215896284942677967534008727057510916693983024755624624956590524181138248384904791824190694243601885781191742858615724920881999404971407894038042 | 2025-04-16T17:38:31 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.306616 | [
[
-0.36424909,
-0.49363862,
1.61341309
],
[
2.52848062,
-3.00340983,
0.8174841
],
[
1.89323663,
0.55210836,
-1.60694265
],
[
-9.32016477,
-2.41078858,
2.92537553
],
[
-1.58443572,
1.37387232,
-0.57244939
],
[
2.25978095,
-0.4435... | [
[
7.563047255482291,
7.085776147299201,
0.39316366497413785
],
[
7.085776147299201,
8.42045751643656,
5.5654402906586125
],
[
0.39316366497413785,
5.5654402906586125,
14.400253898704635
]
] | false | null | null | null | null | null | 10.06157 | 3.622357 | null | CO_2935410008447593208737626 | 2935410008447593208737626474364805259728803067601192659402837503009781482064859219479328306248583539504661353117041239836800515376293395808018725136177184 | 3657747563344838235292739301389964889503947604212663437947795546149566537527646541783861700580745597696359416435074885296908451797051498551625645241883759 | [
[
5.68404,
0,
0
],
[
0,
6.71921,
0
],
[
-1.526600485664265,
0,
6.295305042233429
]
] | [
[
1.18736,
2.55825,
-0.106564
],
[
2.91112,
4.02978,
6.22188
],
[
1.06909,
5.92375,
3.2474
],
[
3.31309,
0.879107,
3.20709
],
[
0.406948,
2.64407,
1.05273
],
[
3.59347,
3.84517,
5.03486
],
[
1.9338,
5.91432,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_val_QE_PBE_TS"
] | null | data/MD/2427/MD_8957425062916214148262427.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"} |
PO_1008507531748368504426657 | 10085075317483685044266573349733319528904262170723436219270600071096274881083015332255792675910014455863741866630670384929161033996272478913619043639310692 | 2025-04-16T18:36:58 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,101.973582 | [
[
-1.05164329,
0.56069405,
-0.95271698
],
[
4.24361841,
-0.7138884,
4.32492546
],
[
-1.05199682,
1.50504696,
-0.43040386
],
[
2.43291473,
-1.11845729,
-0.08459113
],
[
0.0559318,
0.95661091,
-3.74704693
],
[
-1.74591083,
2.88601... | [
[
-4.263366446794861,
-7.228209631847487,
7.200220818373382
],
[
-7.228209631847487,
2.308485798652862,
-1.0115393714725487
],
[
7.200220818373382,
-1.0115393714725487,
-1.6903666503796917
]
] | false | null | null | null | null | null | 7.761182 | 3.196571 | null | CO_4966550809937127513212679 | 4966550809937127513212679115244279174677511001577102076197920556625279426570454262718096561340042041537629296187989527661126121639723065595779016391009764 | 9664093967101081357921963221805750962316665039184757154601809247810931574384272820193770667674854830402027855243039106742423288264962958644274483278827043 | [
[
10.08924,
0,
0
],
[
0,
6.08518,
0
],
[
-0.8901455215008878,
0,
6.99321564662151
]
] | [
[
3.03127,
3.40604,
4.15333
],
[
5.5714,
2.94574,
3.12112
],
[
5.6094,
-0.355936,
6.25211
],
[
4.22549,
6.18927,
0.817171
],
[
4.04742,
3.12836,
5.05843
],
[
4.51134,
3.01469,
2.33882
],
[
4.37874,
0.00176371,
... | [
true,
true,
true
] | C24H24 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 48 | 2 | 3 | [
1,
1,
1
] | [
"benzene_val_QE_PBE_TS"
] | null | data/MD/2427/MD_8957425062916214148262427.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"} |
PO_4977888883149782378819888 | 4977888883149782378819888128878540879509436220128341586602085834682161340163488683113912912680506755852684388774844746361044073679079816854520330598221 | 2025-04-16T17:41:42 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,103.997937 | [
[
-0.80133988,
-0.09133642,
-2.54912015
],
[
0.77908954,
-0.56479521,
2.8408204
],
[
0.69106882,
-0.26043022,
-0.05108321
],
[
0.11400147,
0.83052011,
-3.65542718
],
[
0.79520574,
-1.27457885,
-4.62426215
],
[
-5.04252731,
1.976... | [
[
-0.033328513870249,
0.3701973637415829,
5.392051824642649
],
[
0.3701973637415829,
5.908106232956183,
-5.885170481475582
],
[
5.392051824642649,
-5.885170481475582,
24.551288475516326
]
] | false | null | null | null | null | null | 5.647202 | 2.501627 | null | CO_4815163644259470248844890 | 4815163644259470248844890315824206492559192684210687932817278495012831716057758103204577872639697383872865352457592709672708810424177454517678307577063566 | 7085435865078593586486390370972807702166842728324124871642401116955854933761040806300480954513829412401887322704497139394468929598843570463069097208462417 | [
[
9.77374,
0,
0
],
[
0,
5.89489,
0
],
[
-0.862309691555689,
0,
6.7745300982392225
]
] | [
[
3.00381,
3.06533,
3.8073
],
[
5.60546,
2.61365,
2.96122
],
[
5.23895,
0.0282898,
6.10178
],
[
3.75765,
5.62047,
0.74814
],
[
4.04014,
3.11412,
4.71383
],
[
4.6535,
2.52568,
2.04493
],
[
4.07574,
0.0623247,
... | [
true,
true,
true
] | C24H24 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 48 | 2 | 3 | [
1,
1,
1
] | [
"benzene_val_QE_PBE_TS"
] | null | data/MD/9662/MD_8722039970351817256879662.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "2x3x3"}, "hash": "8722039970351817256879662738631659993212395373612882128442077748034676800707913967084172404101594382041547921188924448225831010954248762267687827140449371", "id": "MD_8722039970351817256879662"} |
PO_4451420116446708166132407 | 4451420116446708166132407306494092081976878027049781418532991553802923787295109243803121601549150015119534433964091595486408310798899165362578740805683426 | 2025-04-16T17:26:05 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.24246 | [
[
2.0680892,
-1.24129873,
-0.34937037
],
[
-1.85905458,
0.92875377,
-2.38825748
],
[
-2.50613515,
-3.1941333,
-0.03249361
],
[
0.05221553,
-1.16756461,
-0.59452386
],
[
-1.06228046,
-0.0903684,
-0.14554532
],
[
1.20948929,
-0.07... | [
[
-4.349559451047878,
1.3135803580976644,
-3.6791623016848005
],
[
1.3135803580976644,
1.1247074865715625,
-0.08895302981551903
],
[
-3.6791623016848005,
-0.08895302981551903,
-0.705125387030781
]
] | false | null | null | null | null | null | 7.143567 | 2.565819 | null | CO_8441765742124869187311215 | 8441765742124869187311215237693177308222666305512540294633702643847157996301271398586237419308701213665375461308724376410092948730919010992141492269377091 | 9341032236941923073476122422559190342607262584798439791316514373737620779363265546082973055383062036440062856200973607697999549143729604899989843219287060 | [
[
5.56761,
0,
0
],
[
0,
5.48453,
0
],
[
-2.7155196602438854,
0,
7.243710343134168
]
] | [
[
1.73794,
5.82168,
6.35562
],
[
1.00066,
-0.129185,
0.986117
],
[
-0.233485,
2.76276,
4.47672
],
[
3.03232,
2.61685,
2.79258
],
[
1.19479,
6.1508,
5.49658
],
[
1.72317,
-0.302359,
1.72432
],
[
0.5867,
2.6772,
... | [
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_val_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_4459505093838034423731832 | 4459505093838034423731832453755259834139544176925623344652026898984300064955037925477763462380321470721087749907454672895010435127217794482358627420088604 | 2025-04-16T16:32:54 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.748912 | [
[
-3.29311181,
-0.40337564,
0.21300389
],
[
0.30689342,
0.20776784,
-0.06096911
],
[
0.06143319,
-0.99763828,
-1.98140314
],
[
1.61008839,
-0.67538329,
-1.67504323
],
[
-1.50279416,
2.57846417,
-3.80280492
],
[
0.58174136,
-0.35... | [
[
3.253390375455532,
-0.8362897976001049,
-3.3516162711961144
],
[
-0.8362897976001049,
0.7453036591153018,
-1.3360287173639487
],
[
-3.3516162711961144,
-1.3360287173639487,
0.6770151379729441
]
] | false | null | null | null | null | null | 7.401963 | 2.492495 | null | CO_6142860947530016453093150 | 6142860947530016453093150862795853686498489067078614096114255810443767920127137442571614806003502365110251210825957843382516504235203082182252921718996774 | 5144326734401700197183469843782755073190214407047400916688745941153953055063408056894472524149578667095741562226696211899830213705251653540439389258034 | [
[
5.46003,
0,
0
],
[
0,
6.4544,
0
],
[
-1.4664344554331223,
0,
6.047195915423822
]
] | [
[
1.26935,
2.6037,
0.149464
],
[
2.82487,
3.88887,
5.95032
],
[
0.734025,
5.85054,
3.03548
],
[
3.15201,
0.66999,
2.98271
],
[
0.336055,
2.48394,
1.20275
],
[
3.69952,
3.95738,
4.87725
],
[
1.49248,
5.78954,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_val_QE_PBE_TS"
] | null | data/MD/2427/MD_8957425062916214148262427.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"} |
PO_4494261551139679630849027 | 4494261551139679630849027491039050596240959055322125104937368144940047403896077922127644263275550837622732499332676819858134581173940891602955893690854060 | 2025-04-16T20:13:01 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,103.495761 | [
[
-1.77345224,
-2.08040247,
-2.35389905
],
[
-0.05494758,
-1.05970859,
-0.53823031
],
[
-0.20739837,
1.38577859,
0.39880293
],
[
-0.91119056,
1.66427673,
1.65559642
],
[
4.42690265,
4.46230676,
0.54059932
],
[
-1.41174468,
-2.71... | [
[
5.862533966594277,
1.8768457365325781,
4.0884411189736625
],
[
1.8768457365325781,
8.386401800494374,
-8.006296387214574
],
[
4.0884411189736625,
-8.006296387214574,
13.24187718005695
]
] | false | null | null | null | null | null | 8.090807 | 2.566728 | null | CO_1101869833922775240781097 | 11018698339227752407810972104540464808820980027410912064721891749408372620366077034398886482137757305327901967176537975114002021970170796739702758053125255 | 9922872627852661542392831453991646321357026576541591402983278101223420290893633036282362256886045298485839303625678489689037708930202237931626018408386447 | [
[
7.22576,
0,
0
],
[
0,
9.12268,
0
],
[
0,
0,
6.63179
]
] | [
[
6.73309,
1.22382,
-0.17885
],
[
0.5843,
7.84526,
6.72794
],
[
3.85492,
7.84703,
3.35465
],
[
3.0007,
1.31321,
3.37336
],
[
0.421858,
5.70852,
3.14793
],
[
6.85758,
3.13525,
3.45106
],
[
3.23112,
3.41072,
6.... | [
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_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null | data/MD/3662/MD_9227642908899945704603662.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x2x3"}, "hash": "9227642908899945704603662841450792353844238779400398652070414283727933236316402064006659331259392495544732672518448774084617953389209290526302229448696907", "id": "MD_9227642908899945704603662"} |
PO_4498567230795787813384276 | 4498567230795787813384276921245181255336001506668783819663065729266740759354535036724274393716773815463116937776950607347450636613414696391998860338757792 | 2025-04-16T21:21:56 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.59326 | [
[
-1.89402288,
-1.47346249,
-2.73403088
],
[
0.14361905,
2.36952699,
2.11370933
],
[
3.05200832,
0.95742235,
2.06180876
],
[
1.40694469,
-0.41473786,
1.21323873
],
[
1.05021967,
0.57478524,
0.93818638
],
[
-0.19534324,
0.6798894... | [
[
0.9705615127262338,
0.7252165443420148,
1.529832129633568
],
[
0.7252165443420148,
1.9131111983534819,
4.16564846714088
],
[
1.529832129633568,
4.16564846714088,
4.039691837702683
]
] | false | null | null | null | null | null | 8.131426 | 2.458588 | null | CO_1177613250038353885495460 | 11776132500383538854954609248509249888501859440604476022096171439627345012004698675604327653235037932404931633459372875073354511667494596676560309202790891 | 883146539718637429645219011474934853576029533764268770281877946748244085989437902043418610604260899246362447879281117573229736895044875235088441843514644 | [
[
5.47559,
0,
0
],
[
0,
5.39389,
0
],
[
-2.670637648687653,
0,
7.123986558368291
]
] | [
[
1.56544,
5.16448,
6.48546
],
[
1.08721,
0.0313914,
0.711263
],
[
-0.17817,
2.72722,
4.38232
],
[
3.06228,
2.84924,
2.78152
],
[
0.613535,
4.94174,
5.90184
],
[
1.9114,
-0.0342191,
1.44838
],
[
0.628713,
2.59379... | [
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_val_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_1051435240813623843460105 | 10514352408136238434601052549138628800782901083417502131735292274099207564742990743919929815179981404164608859243711863456786759480790873654340670150098210 | 2025-04-16T20:15:15 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.09501 | [
[
-1.71013931,
-0.23321457,
0.02617924
],
[
3.09937526,
-0.08739311,
1.50253911
],
[
-0.30328281,
-1.24772701,
-1.03340337
],
[
-0.61652506,
-0.77279599,
0.37172278
],
[
-0.45683867,
-0.12884677,
0.83531188
],
[
-0.73855712,
-4.... | [
[
-0.4670980813682734,
-2.296978646663248,
3.8096138211840156
],
[
-2.296978646663248,
3.1785547806415733,
-7.65449831381829
],
[
3.8096138211840156,
-7.65449831381829,
-2.489728099831952
]
] | false | null | null | null | null | null | 6.71947 | 2.466115 | null | CO_9872622905290774698070062 | 9872622905290774698070062507154140880721655118818436652255250510837441898805069186385372484595202123052128568701885596772740595589251541685436872192123547 | 5291939223242435334792796555716410168510502912259581676082136768805640936317791006125317628560644207105704249838651435681366739413821017440387218418074612 | [
[
5.41296,
0,
0
],
[
0,
6.39876,
0
],
[
-1.4537932260496578,
0,
5.995066759285683
]
] | [
[
1.24466,
2.51481,
0.0824448
],
[
2.77835,
3.92748,
5.85791
],
[
0.811169,
5.52888,
2.96501
],
[
3.05985,
0.833357,
3.08094
],
[
0.293988,
2.44685,
1.09106
],
[
3.80997,
4.10966,
4.90131
],
[
1.74864,
5.47012,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_val_QE_PBE_TS"
] | null | data/MD/2427/MD_8957425062916214148262427.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"} |
PO_1013428568808385463214278 | 10134285688083854632142789922673154835855799164520732657730077827953086748228497581132247356761358553803302097824378753703291963692193583769763747831063629 | 2025-04-16T18:22:24 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,103.786552 | [
[
-3.60328621,
0.34635395,
4.09624195
],
[
4.23564285,
0.7003068,
0.04125028
],
[
1.88193663,
-0.18837529,
-1.11218482
],
[
-0.51645049,
0.13753247,
0.56958492
],
[
1.298938,
0.45586936,
-3.12989349
],
[
-1.59339653,
1.20888868,... | [
[
3.3593245946121546,
-5.180349587357735,
4.826842306301338
],
[
-5.180349587357735,
5.190806002952123,
3.607463380063573
],
[
4.826842306301338,
3.607463380063573,
8.583510693500205
]
] | false | null | null | null | null | null | 6.734353 | 2.698434 | null | CO_1282930378346639783803982 | 12829303783466397838039823860131637670665733212718332659312114759278657905214410283051801851685189492124384658216983337881064572019400042044142050260959963 | 10129242826573869748639049875832182720952756220077918493564780885221734452458959841482417875985343247580774936811805260765784418040925289220519863131026860 | [
[
10.15671,
0,
0
],
[
0,
6.12587,
0
],
[
-0.896097805572635,
0,
7.03997834451555
]
] | [
[
3.41443,
3.4577,
3.69009
],
[
5.67696,
2.87936,
2.37143
],
[
5.41327,
0.188901,
6.5834
],
[
3.67191,
5.79755,
0.350314
],
[
4.53468,
3.24291,
4.52252
],
[
4.54957,
2.95531,
1.63197
],
[
4.43332,
0.236381,
5... | [
true,
true,
true
] | C24H24 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 48 | 2 | 3 | [
1,
1,
1
] | [
"benzene_val_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_1051023787756219414875785 | 10510237877562194148757851139862796598787400421320030739129173550266971365336194130597312128441591374620130090339425642880995888689618063382832661511415485 | 2025-04-16T20:19:21 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,102.479183 | [
[
-1.55219407,
-0.23647062,
-2.35750039
],
[
-0.26891049,
0.72703728,
-0.7013319
],
[
-2.33504771,
-1.02383886,
0.8166035
],
[
1.41833751,
0.35366977,
2.25090936
],
[
0.85321653,
-0.7046841,
2.04503102
],
[
4.69141347,
-1.044840... | [
[
2.6161091532561045,
3.6844134526884944,
1.382595768940007
],
[
3.6844134526884944,
0.9504002019774233,
0.038704080623514964
],
[
1.382595768940007,
0.038704080623514964,
9.937272700087469
]
] | false | null | null | null | null | null | 7.35419 | 2.631895 | null | CO_1951209164564852181739698 | 195120916456485218173969885813950445567939943424683247160072084160613788001892436895588343209910115914735744365899367309863218343726770279971019393791511 | 13208769894869657311809426017231262848941167211651827810961830385311909005452392548265512684258070723093773076071726932668553909169390976315203601267297463 | [
[
9.77374,
0,
0
],
[
0,
5.89489,
0
],
[
-0.862309691555689,
0,
6.7745300982392225
]
] | [
[
3.23913,
3.07924,
3.58001
],
[
5.80252,
2.81696,
2.53189
],
[
5.37167,
0.204029,
6.45217
],
[
3.54496,
5.84592,
0.353533
],
[
4.27982,
3.16643,
4.41114
],
[
4.6444,
2.86826,
1.646
],
[
4.33647,
0.166281,
5.... | [
true,
true,
true
] | C24H24 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 48 | 2 | 3 | [
1,
1,
1
] | [
"benzene_val_QE_PBE_TS"
] | null | data/MD/2427/MD_8957425062916214148262427.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"} |
PO_4488161201568018039113568 | 4488161201568018039113568158447786345098140555097162811888278548888683026805810154704336347914488749288852630589224937647590648262552816293064316595881789 | 2025-04-16T21:13:40 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,093.865724 | [
[
-3.78517486,
-0.61185053,
1.50213133
],
[
3.80296613,
-3.65420616,
2.71076213
],
[
-3.10181704,
1.34621058,
0.90926763
],
[
-1.19780208,
2.44693085,
2.65013241
],
[
4.59467311,
-0.35619922,
-0.34090115
],
[
5.0729229,
-1.25656... | [
[
13.408122100329454,
0.6669069021349007,
-2.705913004773273
],
[
0.6669069021349007,
-2.203262802608635,
8.883446938993224
],
[
-2.705913004773273,
8.883446938993224,
7.044924577922564
]
] | false | null | null | null | null | null | 12.199383 | 3.576838 | null | CO_1036676737427835997344603 | 10366767374278359973446036547948749817329501453690321305639235881827447483615790656209237166618739362080947609630410578012348005239728860818341883658129818 | 3233839153903021202151947825018184027279016276675947182046186959070536204567226186328276544131082213830190505368122936414698596879127404923346865940078598 | [
[
7.287,
0,
0
],
[
0,
9.2,
0
],
[
0,
0,
6.688
]
] | [
[
8.71245,
-0.0701447,
-0.349814
],
[
-1.31003,
9.28952,
5.49639
],
[
2.92939,
8.60405,
2.47613
],
[
4.45103,
1.68895,
3.4185
],
[
-1.42207,
5.01618,
3.62119
],
[
7.9241,
3.0707,
3.96017
],
[
4.19973,
3.95125,
... | [
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_val_QE_PBE_TS"
] | null | data/MD/3662/MD_9227642908899945704603662.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x2x3"}, "hash": "9227642908899945704603662841450792353844238779400398652070414283727933236316402064006659331259392495544732672518448774084617953389209290526302229448696907", "id": "MD_9227642908899945704603662"} |
PO_4487379389272077330623860 | 4487379389272077330623860985140319915367050467598165101653776331019138474738543905375678568114447077139589895823520303670140490462949487862278057695674194 | 2025-04-16T16:52:33 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.495931 | [
[
-1.65072701,
-0.35549603,
0.07245037
],
[
-2.00504393,
-1.21704499,
-2.29773996
],
[
-1.49820783,
-0.37706836,
1.56237102
],
[
-3.74781106,
-1.73559633,
0.58217871
],
[
0.91713495,
0.1177072,
0.62246097
],
[
1.73491627,
-0.225... | [
[
-8.326622403808205,
-2.566352514999572,
-2.317510060486631
],
[
-2.566352514999572,
-10.84290525700714,
-1.9587402281858255
],
[
-2.317510060486631,
-1.9587402281858255,
-3.897339652564628
]
] | false | null | null | null | null | null | 5.513626 | 2.714971 | null | CO_8531527397868077560421081 | 8531527397868077560421081831365480669545259462454228092826760939189851330610177277151809386614870672649357921457521171340123629343612668764761672886196508 | 4737383824203339488741288868220594893993295444011431610506470587497615791275023560181060602655885619876302751734070126518380034178960988161252125034672420 | [
[
5.42839,
0,
0
],
[
0,
5.34739,
0
],
[
-2.6476139419930393,
0,
7.062570298061753
]
] | [
[
1.82097,
5.26415,
6.0886
],
[
1.0367,
0.0630826,
0.985752
],
[
-0.139901,
2.7309,
4.35849
],
[
3.00318,
2.73101,
2.61332
],
[
0.996627,
5.19861,
5.32471
],
[
1.70119,
0.247561,
1.76388
],
[
0.636602,
3.12903,
... | [
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_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null | data/MD/0770/MD_6128271349992784112950770.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"} |
PO_4523800247304351628215194 | 4523800247304351628215194874623442351146067038136165145201297629204805121082426384939895850662626437228427650704113026229556693207229173118089798017184653 | 2025-04-16T15:44:12 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,103.871378 | [
[
2.46853609,
-2.6801665,
1.33101021
],
[
-0.64094206,
1.1233681,
-3.3521783
],
[
0.59823937,
-0.74536257,
0.15798124
],
[
0.79744954,
-1.46201722,
-0.34685969
],
[
0.79865873,
-5.55309305,
1.49585835
],
[
0.5502929,
0.38546919,... | [
[
-4.706004876488975,
-3.0193298486521076,
5.942698175986996
],
[
-3.0193298486521076,
3.3889113834549063,
-0.9293570758199042
],
[
5.942698175986996,
-0.9293570758199042,
-5.873104460076761
]
] | false | null | null | null | null | null | 5.806229 | 2.21555 | null | CO_2699332605741942551942385 | 2699332605741942551942385587554657853295947575510561058492837425763410584826740821357484862083783231375278085637560569727009376549214075543685668534222175 | 12249164082359893822449183375378343473679330330372246457048075307375570450669879917571309832206199098776350514014008663222113162992667086109178002857811083 | [
[
7.40651,
0,
0
],
[
0,
9.35088,
0
],
[
0,
0,
6.79768
]
] | [
[
6.72085,
1.66109,
-0.563171
],
[
0.046646,
8.40734,
7.1888
],
[
4.17035,
7.85439,
3.91196
],
[
2.79045,
0.933387,
3.46203
],
[
0.39782,
6.34063,
3.07647
],
[
7.2502,
3.51045,
3.36454
],
[
3.3858,
3.14815,
7... | [
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_val_QE_PBE_TS"
] | null | data/MD/3662/MD_9227642908899945704603662.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x2x3"}, "hash": "9227642908899945704603662841450792353844238779400398652070414283727933236316402064006659331259392495544732672518448774084617953389209290526302229448696907", "id": "MD_9227642908899945704603662"} |
PO_4475309220027687288037956 | 447530922002768728803795610658471149214946099382024290804588514539990943348981141374622216173043170142837257254801069353150333967546238903960519629500758 | 2025-04-16T16:05:15 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.391086 | [
[
-1.67396696,
1.14063409,
0.75944065
],
[
-2.01539082,
-2.99042035,
3.66661534
],
[
0.46983534,
2.23658342,
3.37099158
],
[
1.49311524,
0.73758858,
-0.0903702
],
[
2.9440564,
-0.49973985,
0.83897544
],
[
2.53532258,
0.47247612,... | [
[
-3.4224484908337467,
-4.198276531892337,
-6.463929214721447
],
[
-4.198276531892337,
-0.21621437209829567,
-4.152685628092425
],
[
-6.463929214721447,
-4.152685628092425,
7.913446018797624
]
] | false | null | null | null | null | null | 5.142809 | 2.506418 | null | CO_1069647519500548099066128 | 10696475195005480990661286342045865425099330275212659014901254247252014106485494465417986509979515256688191936433709395443921385058331292406105451784445006 | 4754808372987559501981734451045722646784657738682176317026964543643290486276825260115685407327268377456915751811399478191207991925000978453973300371488567 | [
[
5.46003,
0,
0
],
[
0,
6.4544,
0
],
[
-1.4664344554331223,
0,
6.047195915423822
]
] | [
[
1.29003,
2.5822,
-0.154621
],
[
2.76814,
3.91104,
6.03805
],
[
0.718757,
5.66204,
2.89336
],
[
3.16287,
0.668599,
3.24537
],
[
0.492645,
2.4705,
1.02989
],
[
3.53208,
3.86412,
4.9689
],
[
1.71762,
5.65636,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_val_QE_PBE_TS"
] | null | data/MD/2427/MD_8957425062916214148262427.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"} |
PO_1052437056227276824925551 | 105243705622727682492555153770610606928816167291963830303786086017482507818591537674187341080825996740413153731487356798965748827160043411079523716924156 | 2025-04-16T21:13:40 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,103.894035 | [
[
0.23881032,
0.74572278,
3.30631289
],
[
0.58070443,
1.95339713,
3.31222694
],
[
2.34136826,
4.95115901,
-3.29169591
],
[
2.52549556,
3.20609948,
-0.52270547
],
[
0.7369926,
-0.24943772,
0.46186157
],
[
-0.19759449,
1.07872782,... | [
[
0.8814278366648189,
-2.8877043123016386,
-6.383775378619096
],
[
-2.8877043123016386,
3.030348161446639,
-4.370829839905367
],
[
-6.383775378619096,
-4.370829839905367,
5.466779205544095
]
] | false | null | null | null | null | null | 6.389933 | 2.536381 | null | CO_7945072118329588740554936 | 7945072118329588740554936847973134153171851141075908497943092504202909587924488475416385113484231756208204790035761421965487254495422574746849138563637684 | 8816812858263337843806274474056267771513349532152325670325720996002436191441279329345272139994409685501885531423673691062817565709465072121110231792597971 | [
[
7.03552,
0,
0
],
[
0,
8.8825,
0
],
[
0,
0,
6.45719
]
] | [
[
6.55516,
1.38186,
-0.282663
],
[
0.493508,
7.61656,
6.37838
],
[
3.74509,
7.44813,
3.4782
],
[
2.9296,
1.24404,
3.23966
],
[
0.392571,
5.85176,
3.20027
],
[
6.70435,
3.12578,
3.29133
],
[
3.1106,
3.04883,
6... | [
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_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null | data/MD/0770/MD_6128271349992784112950770.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"} |
PO_1015103749909455635179288 | 1015103749909455635179288280571301148512753346930744418194608717610361974642859309559448255935436797146047425165103468011016155797324020431862262388312375 | 2025-04-16T16:00:34 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,103.913208 | [
[
-1.23865229,
3.6351913,
0.86340119
],
[
-1.26432374,
-4.36780274,
-2.53426843
],
[
-1.68997568,
1.08298557,
1.68932622
],
[
0.69106805,
1.16661947,
-2.02930846
],
[
-0.02178985,
0.67651432,
-2.84064531
],
[
-0.74101766,
-0.982... | [
[
-3.602366216257671,
-2.0687420425075165,
0.4919171878066533
],
[
-2.0687420425075165,
-7.824213895204746,
-1.4851252960790762
],
[
0.4919171878066533,
-1.4851252960790762,
-5.656436329385701
]
] | false | null | null | null | null | null | 5.205644 | 2.497706 | null | CO_1212922885068936438382081 | 12129228850689364383820815628514583839748033122865476728426026609784395487747648510097500120094421782687014403787624625689338533864424148979324271627349950 | 1517110802373713646033381666014993997598554640452490917750762084554379713965789193162225355478436951660358562034923964479624198867860831252324239823106448 | [
[
7.26262,
0,
0
],
[
0,
9.16923,
0
],
[
0,
0,
6.66563
]
] | [
[
6.70068,
1.15273,
-0.198301
],
[
0.582044,
7.92381,
6.75374
],
[
3.93689,
7.87174,
3.35408
],
[
2.96712,
1.34674,
3.3861
],
[
0.413492,
5.81799,
3.25919
],
[
6.81086,
3.099,
3.36415
],
[
3.24462,
3.39735,
6... | [
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_val_QE_PBE_TS"
] | null | data/MD/3662/MD_9227642908899945704603662.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x2x3"}, "hash": "9227642908899945704603662841450792353844238779400398652070414283727933236316402064006659331259392495544732672518448774084617953389209290526302229448696907", "id": "MD_9227642908899945704603662"} |
PO_4544568569416793940424907 | 4544568569416793940424907376859245176058819624400684408581695415388604447333356139648928374229147229883166647935785590620756444421883731468685297026692376 | 2025-04-17T18:48:22 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,103.81716 | [
[
-0.22964819,
0.62379254,
0.61354309
],
[
-0.24421453,
3.85495771,
-0.52737511
],
[
1.08773362,
6.29710554,
-3.84367185
],
[
1.03964112,
2.71383768,
-2.92194619
],
[
-1.34140621,
0.09406179,
-0.95825128
],
[
-0.73830515,
1.2248... | [
[
1.068112248535341,
-2.662283827895251,
-4.646353119994488
],
[
-2.662283827895251,
4.79115992018038,
2.9017553720832634
],
[
-4.646353119994488,
2.9017553720832634,
-5.6950137088033665
]
] | false | null | null | null | null | null | 7.487916 | 2.605931 | null | CO_1329282612830851567832433 | 13292826128308515678324332932554658757810559686183319623034712028006768370938646203932641945016278084836914312624345021496307846737724042484982966822586910 | 62339278506004130142260843574945780906295422047987964732272163268463398235520820107605829255649492392023290890712553487506622997777209105429085493190748 | [
[
7.40651,
0,
0
],
[
0,
9.35088,
0
],
[
0,
0,
6.79768
]
] | [
[
6.66789,
1.29165,
0.0523172
],
[
0.547591,
8.13738,
6.72524
],
[
4.01212,
7.91545,
3.55027
],
[
3.26013,
1.32316,
3.25332
],
[
1.11284,
5.93227,
3.33998
],
[
6.8174,
3.78557,
3.61201
],
[
2.97872,
3.16976,
... | [
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_val_QE_PBE_TS"
] | null | data/MD/3662/MD_9227642908899945704603662.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x2x3"}, "hash": "9227642908899945704603662841450792353844238779400398652070414283727933236316402064006659331259392495544732672518448774084617953389209290526302229448696907", "id": "MD_9227642908899945704603662"} |
PO_4534881896288439311345606 | 453488189628843931134560633605290125169169187918160720662730523210643894094068751466947960044347691557755283439734919591807337986566970481973016252052762 | 2025-04-16T17:41:29 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.60761 | [
[
3.32570081,
1.80692518,
1.34426734
],
[
3.43031004,
0.00822136,
1.93414624
],
[
-1.46602994,
1.67943596,
-2.40232554
],
[
0.176179,
-3.24278502,
2.15080779
],
[
-0.81546475,
-0.43504316,
-0.55790671
],
[
-2.34134512,
1.2542391... | [
[
-0.7620571640140571,
5.698952842116057,
-1.6466419088226205
],
[
5.698952842116057,
-7.278176174798269,
6.108956261621633
],
[
-1.6466419088226205,
6.108956261621633,
-4.075415052083128
]
] | false | null | null | null | null | null | 6.817277 | 2.836669 | null | CO_1229353999692878232944870 | 12293539996928782329448708870342787631472513607547011254477811311639435789001397948054066342318002180734028351441824152058033844713759490130474337996628226 | 10045701180411190601318579266149405081870300825255079634727880027123344882274241619742563456572019973269757271966590648369139383486724599101177900459981929 | [
[
5.42112,
0,
0
],
[
0,
5.40195,
0
],
[
-2.645978067301402,
0,
7.043242816129509
]
] | [
[
1.52575,
5.29246,
6.2458
],
[
1.11812,
-0.147307,
0.742665
],
[
-0.299343,
2.58551,
4.54716
],
[
3.09586,
3.06777,
2.56185
],
[
0.614723,
5.42316,
5.7215
],
[
2.10734,
-0.352382,
1.40185
],
[
0.427888,
2.43338,... | [
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_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null | data/MD/0770/MD_6128271349992784112950770.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"} |
PO_4552645959476320994926327 | 4552645959476320994926327856441849502488536246248895076312796126711262558523422572227782260948110320117408991815080993863183456200857884719302844945298782 | 2025-04-16T17:25:18 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.782858 | [
[
3.10418322,
-1.79601985,
1.01819169
],
[
-0.11199832,
1.15552413,
1.58463266
],
[
-5.48728076,
-1.4003822,
-2.32461443
],
[
-0.96206962,
1.84700381,
-2.23003019
],
[
-0.58747698,
0.29642825,
-0.32286794
],
[
1.43165197,
0.3204... | [
[
-1.9968664322158134,
0.19261189744265828,
0.31369889250499544
],
[
0.19261189744265828,
-9.24556543839537,
4.077502519121623
],
[
0.31369889250499544,
4.077502519121623,
-1.8406000694066338
]
] | false | null | null | null | null | null | 6.121695 | 2.520302 | null | CO_8858819768056257447075403 | 8858819768056257447075403507877449862658294039898857019236222096311946740375666613439532981445984050096478924201383248589802214543892644176630712302423821 | 1500378024061275528040583307757535159700515166099793361725924269617807235394680460228846836286191542813000381692604804524097485607937296415656530771481122 | [
[
5.46826,
0,
0
],
[
0,
5.44892,
0
],
[
-2.668984859714187,
0,
7.104483847333065
]
] | [
[
1.82268,
5.13761,
6.15287
],
[
0.925197,
0.321907,
0.906167
],
[
-0.112476,
2.74154,
4.27729
],
[
2.93792,
2.75135,
2.82914
],
[
1.11071,
4.74926,
5.45417
],
[
1.63698,
0.654171,
1.58974
],
[
0.785749,
2.54463,... | [
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_val_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_4545375229057912618567708 | 4545375229057912618567708971622915850056147953591158568862469767997493157139787773207097583317260143745141673660586458042148435738295224822302882302368390 | 2025-04-17T17:35:57 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.557972 | [
[
-3.02244525,
3.11591003,
0.44340259
],
[
-0.03444765,
1.70313511,
-2.51586935
],
[
1.2248051,
1.29065005,
-3.58865483
],
[
0.44692449,
3.66140242,
0.89139409
],
[
-0.16292161,
-1.41335239,
-0.07281881
],
[
-1.17950661,
3.69053... | [
[
-4.151934405192308,
-3.8947187851869853,
0.21910960222675674
],
[
-3.8947187851869853,
-4.876962200904712,
4.1322733215512395
],
[
0.21910960222675674,
4.1322733215512395,
-1.3839781350641027
]
] | false | null | null | null | null | null | 7.133103 | 2.855849 | null | CO_7475396363720690600158301 | 7475396363720690600158301917638319626324921728580685809178619855064026172866942759107912411636402227007871812669718813219676608990031302534605648119967715 | 3364596509117682520306034579865158525544220627821284472203618296052864288257539813816464780919540384119292669265170252684429027993169527255937710934715743 | [
[
5.52458,
0,
0
],
[
0,
6.53071,
0
],
[
-1.4837725472627548,
0,
6.11869371589144
]
] | [
[
1.17721,
2.26678,
0.0786466
],
[
3.04391,
4.06008,
6.09489
],
[
0.801081,
5.73381,
2.98259
],
[
3.07122,
0.851507,
3.16894
],
[
0.224232,
2.35953,
1.14755
],
[
4.1057,
4.11204,
5.14753
],
[
1.61668,
5.97654,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_val_QE_PBE_TS"
] | null | data/MD/2427/MD_8957425062916214148262427.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"} |
PO_4551731323671007600041473 | 4551731323671007600041473214770227560906772482719826879824785611524445121011182659512950914992721508892579319821181531197105733839443504908267486823109826 | 2025-04-17T18:16:17 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.194311 | [
[
-6.34066338,
6.6872639,
-0.92903351
],
[
4.03321468,
-2.90855871,
-0.9591959
],
[
-0.95842277,
-1.23138018,
-0.27116818
],
[
3.26737172,
2.084119,
1.3313388
],
[
2.3996575,
-1.30672665,
1.13060113
],
[
-1.25018935,
-0.66045674... | [
[
1.12146355954073,
-5.0429838865857235,
-3.3789993224206327
],
[
-5.0429838865857235,
3.6519608312024947,
1.0402154858124044
],
[
-3.3789993224206327,
1.0402154858124044,
0.2417430371029982
]
] | false | null | null | null | null | null | 9.262106 | 3.034296 | null | CO_4596613410963086586309208 | 4596613410963086586309208515767598675440941294635965069789530264315799096732398836392887271097794385528064288833470091733202211609261415498210611893517555 | 10001320669399328428346936401293773040835447573459167050555755749817904699883900572048501453803849786192503510081569093988818371434069100669982888204463009 | [
[
5.54033,
0,
0
],
[
0,
5.45766,
0
],
[
-2.70221231581954,
0,
7.208212699770534
]
] | [
[
1.77259,
5.33721,
6.60743
],
[
1.21316,
-0.159438,
0.784584
],
[
-0.396991,
2.59791,
4.51557
],
[
3.1368,
3.03811,
2.57977
],
[
0.725869,
5.54171,
6.00282
],
[
2.26156,
-0.0281071,
1.20313
],
[
0.411595,
2.4263... | [
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_val_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_4559408676631224168660504 | 4559408676631224168660504995961433448777579670055935276691070928498217863204907025701276395127616439477389322124697482932726062447918218892975942150718810 | 2025-04-16T17:47:31 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.182762 | [
[
-2.83946517,
3.81501381,
-1.37027766
],
[
1.79430029,
-0.62737872,
3.0828374
],
[
-1.40122321,
-0.60817771,
-3.15506229
],
[
1.21236353,
1.02479942,
1.25470395
],
[
1.30549972,
0.0724532,
-1.83864721
],
[
-0.56388761,
0.477619... | [
[
-5.4307301419490885,
-1.6291237164456718,
3.6342137253232756
],
[
-1.6291237164456718,
2.3513145459244553,
4.64238297196631
],
[
3.6342137253232756,
4.64238297196631,
-8.41215046702544
]
] | false | null | null | null | null | null | 6.547461 | 2.393748 | null | CO_9234150117488584634659307 | 9234150117488584634659307675989818312151791921837219302461887931256689444511451581438277618361622442168837641062985737217589966861360026937980610441664091 | 2664135689455075388477242285209385985729560947457338081181352677114318123373049648890648374769347889373705635173944099683753137546495271896063280208810962 | [
[
5.41296,
0,
0
],
[
0,
6.39876,
0
],
[
-1.4537932260496578,
0,
5.995066759285683
]
] | [
[
1.19337,
2.3457,
0.0482727
],
[
2.67073,
3.82332,
5.96779
],
[
0.878737,
5.73549,
2.97613
],
[
3.21045,
0.726554,
2.90966
],
[
0.301404,
2.38346,
1.18545
],
[
3.54437,
3.92218,
4.92278
],
[
1.56915,
5.72981,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_val_QE_PBE_TS"
] | null | data/MD/9662/MD_8722039970351817256879662.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "2x3x3"}, "hash": "8722039970351817256879662738631659993212395373612882128442077748034676800707913967084172404101594382041547921188924448225831010954248762267687827140449371", "id": "MD_8722039970351817256879662"} |
PO_1054078538740626787334356 | 10540785387406267873343564499564567987768964355148244067930725910599010610741491147947335319303677529497959615214083449300108589179024843734093664752949868 | 2025-04-16T17:26:47 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.349104 | [
[
0.9396046,
3.99126274,
0.23928083
],
[
1.37140277,
4.82658902,
0.98181622
],
[
-7.9607346,
-3.76882752,
-3.53291998
],
[
-0.52965156,
3.01991297,
-2.596945
],
[
0.23520075,
-0.74662601,
0.6123105
],
[
-3.02907613,
-0.73337557,... | [
[
-7.934731143108414,
-3.4338272507670458,
-1.6184030405160164
],
[
-3.4338272507670458,
-6.842064634715288,
0.18765902333789009
],
[
-1.6184030405160164,
0.18765902333789009,
-1.774230766103688
]
] | false | null | null | null | null | null | 9.489936 | 3.176162 | null | CO_9046430625225137651317009 | 904643062522513765131700946387588543164928859820507997530246583282220653078107065409608294359183435670715877752006403446032746018638940555978737258795282 | 8930293247698515583817657383729346323780906446330166552331850193183463523809842626821004695622349808077490585181651091196735348145938894097291169395132417 | [
[
5.61256,
0,
0
],
[
0,
5.52881,
0
],
[
-2.737441149542233,
0,
7.302186413512934
]
] | [
[
1.73609,
5.23629,
6.62438
],
[
1.16638,
0.139147,
0.852581
],
[
-0.215043,
2.99733,
4.37531
],
[
3.03816,
2.56541,
2.85295
],
[
0.938256,
5.2858,
5.8579
],
[
2.29887,
0.418493,
1.22481
],
[
0.583471,
2.94402,
... | [
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_val_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_4567819076949498890770325 | 4567819076949498890770325227384180597240467572318908700114961536053030966519420984782524960215739665456760931324460516957829001879535932404834534241257888 | 2025-04-16T20:14:53 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.977117 | [
[
-1.99488729,
-1.27214967,
-0.86429773
],
[
2.02713022,
0.50925474,
0.95775043
],
[
2.86718065,
1.31854627,
0.07987109
],
[
-3.13372855,
0.24582275,
-0.41971064
],
[
1.65201642,
1.9050524,
1.69292063
],
[
-2.33660349,
-0.517969... | [
[
-11.023231348045947,
-2.736862151509259,
-9.971943153562977
],
[
-2.736862151509259,
-4.128777983251025,
1.16535700927763
],
[
-9.971943153562977,
1.16535700927763,
-7.9933031239241075
]
] | false | null | null | null | null | null | 6.714156 | 2.311218 | null | CO_4612704709398628874426913 | 4612704709398628874426913642906545474126848439889689852734188399212037451523846953834755577728391028479705629453747991566320934530554683919585256904765150 | 1219910382246724308340361905978126349652458055683049950088129291840284655682876743036409339113749378931468868127970011268913358702265627413461463067724381 | [
[
5.49615,
0,
0
],
[
0,
5.47672,
0
],
[
-2.682601842322305,
0,
7.140730449720741
]
] | [
[
1.72338,
5.61542,
6.30366
],
[
1.19629,
0.0336668,
0.758578
],
[
-0.370851,
2.38285,
4.49258
],
[
3.12009,
2.76109,
2.64668
],
[
0.74863,
5.3365,
5.64929
],
[
2.19698,
0.0527579,
1.45959
],
[
0.614579,
2.15944,... | [
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_val_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_1056615324626626396805320 | 10566153246266263968053202663132127299427611345039173514609197406233960441830263258008063685957528340409662583776524865182696953816076863746784099099550080 | 2025-04-17T17:35:57 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,105.544621 | [
[
-1.365282,
2.28619365,
0.74939843
],
[
-2.68477366,
-0.78441301,
0.38786211
],
[
-0.10317378,
-0.53400084,
0.59834401
],
[
-0.1168698,
-3.13921812,
1.54929284
],
[
1.8432842,
2.12183659,
2.27987284
],
[
-0.09181207,
-0.5993529... | [
[
4.8688320565120184,
-0.10374107366542899,
3.88617355318115
],
[
-0.10374107366542899,
5.210930597051589,
-1.2794732418736245
],
[
3.88617355318115,
-1.2794732418736245,
1.6001648941965179
]
] | false | null | null | null | null | null | 4.027843 | 1.758978 | null | CO_9427039275603649201908958 | 9427039275603649201908958622104772114383552966096949715579799818390100199258480763807850988585311648357438208454542290256971435999967456209311173920682772 | 5027574164933253275229620640743066370313184220550653687380244893915895909209427340146814901039751839882938962396254145440333469179434532199692759703837525 | [
[
7.287,
0,
0
],
[
0,
9.2,
0
],
[
0,
0,
6.688
]
] | [
[
7.52001,
1.15741,
-0.309308
],
[
0.151641,
7.76766,
6.67436
],
[
3.0601,
8.70878,
2.78173
],
[
4.88459,
1.2141,
3.98075
],
[
-0.365286,
5.71428,
3.57685
],
[
7.30006,
3.01616,
3.27702
],
[
2.48775,
3.8532,
... | [
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_val_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_4593209058562351999467411 | 4593209058562351999467411807951538160826247782197028277842636479302543148696318426855565308843566768657986828285919284449273322623557706739005522867409095 | 2025-04-16T21:37:22 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.342076 | [
[
-0.30501317,
-1.38605446,
-1.58387367
],
[
1.35021327,
2.5213242,
4.99381286
],
[
1.2853834,
-1.32473903,
1.18579348
],
[
2.12143678,
-2.06462489,
1.73699218
],
[
1.403783,
0.17802633,
1.97201218
],
[
-2.23534723,
0.76836727,
... | [
[
-13.095612364244934,
2.2991517880396466,
-6.654613463803855
],
[
2.2991517880396466,
-0.260495996460767,
2.3211213299098317
],
[
-6.654613463803855,
2.3211213299098317,
-1.184001381503908
]
] | false | null | null | null | null | null | 5.754852 | 2.488826 | null | CO_9339272810270768913383996 | 9339272810270768913383996793796503842308467472631167804141744680739778606573120886451573955384646489939025446172383876479931406037422417506224813910296359 | 2484710294243562558637645725411366441883239240502731649402933407041700382364173782872649140560099130950074848836488831553827137841842274327754141051958711 | [
[
5.50353,
0,
0
],
[
0,
5.4214,
0
],
[
-2.684260915295641,
0,
7.160326931329058
]
] | [
[
1.71762,
5.41739,
6.25644
],
[
1.06647,
-0.0531598,
0.802801
],
[
-0.132235,
2.64581,
4.36399
],
[
2.95021,
2.94884,
2.81276
],
[
0.886714,
5.44747,
5.42518
],
[
2.02344,
-0.172724,
1.53126
],
[
0.899371,
2.459... | [
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_val_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_1056764326753487480949393 | 10567643267534874809493938910620883452061295173367641393424002468894679379890624856281785222109188463114823693855315842499211827238776059695220711359080310 | 2025-04-17T17:45:49 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.355765 | [
[
1.64618567,
0.37128903,
-3.3629142
],
[
-4.0757284,
1.06775332,
2.0111629
],
[
-1.12136264,
-0.77960531,
0.12551796
],
[
2.0983786,
2.7981465,
1.55060924
],
[
-3.24493292,
-0.55075776,
4.59561311
],
[
2.55817301,
-0.40220013,
... | [
[
-2.4702023333371734,
-5.235928996042165,
-4.723930055038661
],
[
-5.235928996042165,
-4.266860533279792,
3.3914355822924085
],
[
-4.723930055038661,
3.3914355822924085,
4.297061579285146
]
] | false | null | null | null | null | null | 5.652662 | 2.595842 | null | CO_1161317414832869662965264 | 11613174148328696629652644829947384043046124234461494886471446620022684472395694349809756923995587734162549863992545706060693864783131029155127354492375061 | 10014265061216676429241661008611114007086047213281532827156388461732973858673007215819192045436086623783984787060114855299533141217083310367725705772003051 | [
[
5.52458,
0,
0
],
[
0,
6.53071,
0
],
[
-1.4837725472627548,
0,
6.11869371589144
]
] | [
[
0.988804,
2.29091,
0.129391
],
[
3.03998,
4.17597,
5.83164
],
[
1.13487,
5.51417,
3.07232
],
[
2.94927,
1.04507,
3.17554
],
[
-0.0542739,
2.36731,
0.950223
],
[
4.04915,
4.08042,
4.95491
],
[
2.09483,
5.6516,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_val_QE_PBE_TS"
] | null | data/MD/2427/MD_8957425062916214148262427.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"} |
PO_1057123221952784570512521 | 10571232219527845705125213691098537106849680720951644527489182897804026516613007452222593321358831484224069344028764318083457484190763964890195671555920972 | 2025-04-16T16:23:19 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,107.045802 | [
[
-1.22991131,
0.02788568,
0.52976752
],
[
0.63199848,
0.95664202,
0.00451872
],
[
0.15397391,
0.22026829,
1.01892728
],
[
1.72369314,
1.038362,
1.29892926
],
[
1.28012652,
0.88185632,
0.66519297
],
[
0.81717351,
-1.76714018,
... | [
[
-1.084752893287323,
0.9661916662411184,
0.10209438995645392
],
[
0.9661916662411184,
5.711522444580007,
-3.054598280148743
],
[
0.10209438995645392,
-3.054598280148743,
0.6994289053871583
]
] | false | null | null | null | null | null | 2.845946 | 1.308999 | null | CO_2653763397175565649330511 | 2653763397175565649330511101803948757294450241654345048506349176068086344897804031050132973522331949053076494915098670597550106002382047924001033834017605 | 5616972395189264680444604804391311986811857785079364751468787258434948540047726624147868723043191767342673150266014314608074015902976335502305000274690682 | [
[
7.287,
0,
0
],
[
0,
9.2,
0
],
[
0,
0,
6.688
]
] | [
[
6.95747,
1.26203,
-0.0057945
],
[
0.558971,
7.83997,
6.68268
],
[
4.14724,
8.02284,
3.29912
],
[
3.22035,
1.49121,
3.23093
],
[
0.13128,
5.91087,
3.42871
],
[
6.95345,
3.23873,
3.50546
],
[
3.05995,
3.22181,
... | [
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_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null | data/MD/0770/MD_6128271349992784112950770.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"} |
PO_1057238007644662864493867 | 10572380076446628644938672795610967690305600519091643101256516757990283282129620893993570306720895397971589232584347772092135183673808037784772095308476366 | 2025-04-16T18:59:11 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.48443 | [
[
1.09294782,
0.08383394,
-3.03873603
],
[
4.83273678,
-4.01221878,
1.38722946
],
[
0.58994036,
0.10052143,
0.02414113
],
[
-0.66090489,
2.64902555,
2.76238861
],
[
0.5634297,
1.49712128,
-0.62757952
],
[
-2.40164831,
2.0628894,... | [
[
9.888225498921475,
-8.735891675099252,
-2.742192467935391
],
[
-8.735891675099252,
0.8121053081846016,
0.8431660735179032
],
[
-2.742192467935391,
0.8431660735179032,
1.6447806596362904
]
] | false | null | null | null | null | null | 7.670907 | 3.222079 | null | CO_7795217663880053941921243 | 7795217663880053941921243346904573171469647633601181781536911632122343901822669805018003124336399241813511030236799579104110304620795688386654606420120510 | 548407407084102437445494485540667037970522037644087302378483562242583245061290663172388820033079844761858787300398079157312939222755049104135998947231869 | [
[
5.55178,
0,
0
],
[
0,
6.56287,
0
],
[
-1.4910782540279932,
0,
6.1488205585514395
]
] | [
[
1.04515,
2.46285,
0.240147
],
[
2.99169,
4.2491,
6.10866
],
[
1.12,
5.48052,
2.87306
],
[
2.94809,
0.968895,
3.01608
],
[
0.00859029,
2.41597,
1.0976
],
[
4.0131,
4.22122,
5.14295
],
[
2.01586,
5.6192,
1.83... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_val_QE_PBE_TS"
] | null | data/MD/2427/MD_8957425062916214148262427.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"} |
PO_4617086457180104753502105 | 4617086457180104753502105403047726414646841321523849182575104621807412409867827140310286669086411942101797844074049436031601828595091036054641935854250002 | 2025-04-16T17:44:41 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.771852 | [
[
2.09102113,
2.01468994,
3.69212969
],
[
2.98773895,
-0.88343626,
-0.43642024
],
[
2.91016334,
-3.49853043,
5.02464862
],
[
-0.5530954,
3.39433541,
-2.60186815
],
[
-1.56053833,
-0.29527357,
-1.14282236
],
[
-0.22028089,
0.2311... | [
[
-1.6719039046611062,
-5.553344339579003,
1.3902298594380058
],
[
-5.553344339579003,
6.609671845337821,
-7.478017309592474
],
[
1.3902298594380058,
-7.478017309592474,
6.604887572807492
]
] | false | null | null | null | null | null | 9.67011 | 2.535681 | null | CO_4566898747842588133483525 | 4566898747842588133483525921775731776080140973166097194969528335471242364518927298730231507138462703618708682011559942227548567046986003066860771413947283 | 8418471243842512301996241444706063517014760992332649318268907985168733890489956817516242315431659327459353743937850911472714638782108034233408715206429341 | [
[
5.5146,
0,
0
],
[
0,
5.4951,
0
],
[
-2.691604806030151,
0,
7.164695145514245
]
] | [
[
1.85557,
5.49684,
6.10097
],
[
0.971512,
0.117831,
1.00452
],
[
-0.280778,
2.79807,
4.37697
],
[
3.02209,
2.51329,
2.82949
],
[
1.22638,
5.55725,
5.27798
],
[
1.83681,
0.118384,
1.66636
],
[
0.660836,
2.79716,
... | [
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_val_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_4620099570554677199647929 | 4620099570554677199647929033047538536646982447493771175850640015565160444611346927098417122882870475659997553094160819328597970823126998972681615425275989 | 2025-04-16T15:44:29 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,050.42809 | [
[
-1.22494677,
-0.45998261,
-1.00756531
],
[
1.46883682,
-0.02884265,
0.50212249
],
[
3.33615441,
-0.15420403,
-0.25909016
],
[
1.14121465,
3.69487434,
0.22765841
],
[
-0.15217285,
0.72879978,
1.21757952
],
[
-0.56007364,
0.2830... | [
[
-7.818349371336956,
5.705003508677488,
1.1176996072812735
],
[
5.705003508677488,
-8.32915057459367,
-4.3671719631424475
],
[
1.1176996072812735,
-4.3671719631424475,
5.485862263215142
]
] | false | null | null | null | null | null | 4.97264 | 2.496022 | null | CO_8729107857762434167375167 | 8729107857762434167375167315431841176212428334665402633457059296909688248031190549234459814762596344203993983121765507054792993153529116648059508591479749 | 11696284717086404919926052309716630978544822527440368696418688371307732805584499180453156338463463131697872654485406239910988887582601658347682020220529016 | [
[
5.522,
0,
0
],
[
0,
5.4396,
0
],
[
-2.69327171802244,
0,
7.184363452171699
]
] | [
[
4.03589,
4.17858,
7.00377
],
[
-0.965281,
0.741434,
-0.0578058
],
[
-0.676936,
4.054,
3.3928
],
[
3.27892,
1.91455,
3.93242
],
[
4.88249,
3.5106,
6.73154
],
[
-1.70052,
1.49615,
-0.257227
],
[
0.0800409,
4.7682... | [
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_val_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_4607858024606216662981990 | 4607858024606216662981990911783877358366668157727824292341619606371725156342556721121365611463269317919545651175081692302129862527951295741592350012628747 | 2025-04-16T16:26:57 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,047.118806 | [
[
-0.99858573,
0.84594776,
-0.62505521
],
[
-3.36684388,
-3.21322709,
0.87347041
],
[
-0.32235964,
-1.9120674,
-0.14568107
],
[
1.3567665,
-1.77115907,
6.31365856
],
[
0.5600595,
-0.39340901,
0.49885513
],
[
0.53934823,
1.655432... | [
[
3.9878904987177095,
4.211953928888102,
1.7460601288812008
],
[
4.211953928888102,
-2.3060193596184186,
-8.629432231891574
],
[
1.7460601288812008,
-8.629432231891574,
1.9033430883157554
]
] | false | null | null | null | null | null | 7.743674 | 3.512856 | null | CO_1007191211528608476053281 | 10071912115286084760532810350059460754712208583122240073174957015655296269152994602217427966741502865226347163023959012590880905011805113141332781153321475 | 7385428071776921923376726998409708509807904872485728399317908227804641636747479032402956644382435236350989528715439941437330656847712744149910428709046664 | [
[
5.5146,
0,
0
],
[
0,
5.4951,
0
],
[
-2.691604806030151,
0,
7.164695145514245
]
] | [
[
3.43576,
4.26942,
7.15153
],
[
-0.914419,
1.43977,
-0.321699
],
[
-2.0814,
2.8644,
2.71828
],
[
5.23159,
2.515,
4.70583
],
[
3.95655,
3.3381,
7.09564
],
[
-1.80031,
1.68903,
0.355406
],
[
-2.78625,
2.62847,
... | [
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_val_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_4613713501155294264060636 | 461371350115529426406063666205660517403820870862742680423713592456723067878485351404609300419510220553932314847092278034955756872218574613579806429495130 | 2025-04-16T16:08:30 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,106.602045 | [
[
0.037353,
2.07273364,
2.04659914
],
[
0.94399965,
-2.92425582,
-0.34841238
],
[
1.95604408,
-0.45592078,
-1.2193415
],
[
-0.24638402,
-0.72173001,
-0.76207192
],
[
-0.75047753,
0.07470446,
-0.83891142
],
[
-0.68516762,
-1.1219... | [
[
5.794679971883248,
0.2935213711248051,
-4.165286441852423
],
[
0.2935213711248051,
13.511451503067638,
-3.789430885278865
],
[
-4.165286441852423,
-3.789430885278865,
13.666239771711297
]
] | false | null | null | null | null | null | 4.008974 | 1.543866 | null | CO_5017732174090242963747003 | 5017732174090242963747003820441464291460379999156621680918687462862600116620643692174215577498178361039424014435685166091891862108594411367211518464059800 | 8210424582832507110847407464170973007676328166795863722392990290022985227678175099271008393878504928769931957159631065207797093030786429524880508534563423 | [
[
7.287,
0,
0
],
[
0,
9.2,
0
],
[
0,
0,
6.688
]
] | [
[
6.71945,
1.43302,
-0.0233495
],
[
0.305471,
8.10203,
6.69092
],
[
4.39382,
7.92772,
3.2773
],
[
3.03237,
1.10973,
3.35501
],
[
0.700498,
5.83697,
2.79305
],
[
6.93873,
3.43101,
3.57415
],
[
3.00558,
3.25426,
... | [
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_val_QE_PBE_TS"
] | null | data/MD/3662/MD_9227642908899945704603662.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x2x3"}, "hash": "9227642908899945704603662841450792353844238779400398652070414283727933236316402064006659331259392495544732672518448774084617953389209290526302229448696907", "id": "MD_9227642908899945704603662"} |
PO_4615938189053197183181292 | 4615938189053197183181292782844977556004421887696814195211165091299447753400561915268451574515239344282714682714635155384248449815611041042204112603623115 | 2025-04-16T21:26:02 | DS_8ou78o18mvfz_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.907701 | [
[
2.55336453,
-2.64650766,
1.64333791
],
[
-1.36000121,
-0.21033483,
0.36129644
],
[
4.46274384,
1.58824918,
0.69474087
],
[
0.50344121,
-0.88140895,
-0.41519783
],
[
0.10432666,
1.52159305,
-1.64392824
],
[
3.78383326,
-1.89003... | [
[
5.917985137915041,
-0.6106067924303568,
-5.080442776931391
],
[
-0.6106067924303568,
-0.8514498909630823,
-3.223677147454989
],
[
-5.080442776931391,
-3.223677147454989,
-6.456846736007051
]
] | false | null | null | null | null | null | 6.294409 | 2.730496 | null | CO_1122358738309493973671196 | 11223587383094939736711965501149098158847553356482471857638850095458017326582560611850093156808040769246787468701457236668192615606978692205901477672899347 | 3319811319509175919664122729994431191729043519610130275892675378550113534354671441302934977369389994834548894875715514205685003332622595144091794564789521 | [
[
5.68404,
0,
0
],
[
0,
6.71921,
0
],
[
-1.526600485664265,
0,
6.295305042233429
]
] | [
[
1.22182,
2.68168,
0.0127836
],
[
3.13915,
4.14702,
6.29846
],
[
0.637621,
6.13519,
3.01702
],
[
3.21599,
0.618906,
3.22251
],
[
0.337504,
2.48493,
1.14529
],
[
3.92221,
4.23497,
5.21674
],
[
1.70309,
6.01137,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_val_QE_PBE_TS"
] | null | data/MD/2427/MD_8957425062916214148262427.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"} |
End of preview. Expand in Data Studio
Cite this dataset
Kapil, V., and Engel, E. A. DFT polymorphs PNAS 2022 PBE TS benzene validation. ColabFit, 2023. https://doi.org/10.60732/01b77268
Cite this dataset
Kapil, V., and Engel, E. A. DFT polymorphs PNAS 2022 PBE TS benzene validation. ColabFit, 2023. https://doi.org/10.60732/01b77268This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_8ou78o18mvfz_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
DFT polymorphs PNAS 2022 PBE TS benzene validation
Description
Benzene validation PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction.
Dataset authors
Venkat Kapil, Edgar A. Engel
Publication
https://doi.org/10.1073/pnas.2111769119
Original data link
https://doi.org/10.24435/materialscloud:vp-jf
License
CC-BY-4.0
Number of unique molecular configurations
1000
Number of atoms
29712
Elements included
C, H
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 6
Size of downloaded dataset files:
1.76 MB
Size of the auto-converted Parquet files:
1.76 MB
Number of rows:
1,001