DFT-Polymorphs -- ColabFit
Collection
Datasets from DFT-Polymorphs in ColabFit format • 18 items • Updated
Datasets:
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_1000092275818655126934534 | 10000922758186551269345342058976726534739100076471892049921332604080436556289982646652389271067481702583785635947461228890740797576949595477357106856078300 | 2025-04-16T20:42:25 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.047757 | [
[
-2.23486438,
1.0358724,
-0.14115747
],
[
-0.67943278,
-1.88307769,
1.13837486
],
[
-1.87338745,
0.37149755,
3.35719813
],
[
4.0352569,
0.4681271,
-1.25095606
],
[
-0.90102519,
-1.56754511,
2.54443175
],
[
0.9578255,
-1.1756970... | [
[
-14.53930089046827,
-0.3166780826994328,
6.360871506992093
],
[
-0.3166780826994328,
0.936282478146213,
0.9804430915134733
],
[
6.360871506992093,
0.9804430915134733,
-12.68532987664627
]
] | false | null | null | null | null | null | 7.141214 | 2.766177 | null | CO_3402491101339986403061870 | 3402491101339986403061870887127651193362932745638497806545267641966190398163875832396079932861216114619141950631672759786282483556296171584522276332471778 | 8449977924143268625707618264138042416806279791462813598976485489191470639360307472126201568271780823163196349976024796298625470041633660627284874781959670 | [
[
5.5063,
0,
0
],
[
0.5106981000021159,
6.489034617002304,
0
],
[
-2.0235828233438324,
0.6531283727639862,
5.903953838383093
]
] | [
[
1.52446,
2.65885,
0.103011
],
[
2.44356,
4.61165,
5.82757
],
[
0.963333,
6.1998,
2.92977
],
[
2.9942,
0.883073,
2.80504
],
[
0.708243,
2.87423,
1.27543
],
[
3.22408,
4.417,
4.649
],
[
1.68135,
5.99885,
1.82... | [
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_train_FPS_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_1000019038740234925791158 | 10000190387402349257911580912538788466937361944457493478228110086139482739759252053226022227599396155404272256822367044769124120454121433405802547322990809 | 2025-04-16T21:51:00 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.172762 | [
[
0.90814354,
-2.63644873,
-1.88994974
],
[
-1.22726616,
1.25363232,
-1.29988288
],
[
2.83177217,
-1.47400191,
0.97656808
],
[
-1.1723682,
-0.81363361,
-0.30403255
],
[
0.38130143,
1.07064838,
1.49925735
],
[
1.92282644,
-0.5705... | [
[
-7.559525866279361,
-5.331631661751813,
-3.7433516938150873
],
[
-5.331631661751813,
-10.287901929490749,
-2.603847651212371
],
[
-3.7433516938150873,
-2.603847651212371,
-6.2548391282041
]
] | false | null | null | null | null | null | 3.707468 | 1.976665 | null | CO_6817406515762650716388114 | 681740651576265071638811407320156520501310311370385079702954239415034108595614038324610005699911595768056407857763618952705892620671997209522148885094862 | 1040534123711174934470959043192801717085858857211258396194620812424687553513883160043840811080282804612644023037288556711767427642877170405657988971468936 | [
[
5.49615,
0,
0
],
[
0,
5.47672,
0
],
[
-2.682601842322305,
0,
7.140730449720741
]
] | [
[
1.63423,
5.53962,
6.2904
],
[
1.14626,
-0.102301,
0.718844
],
[
-0.369794,
2.68161,
4.61609
],
[
3.09964,
2.8616,
2.72854
],
[
0.813848,
5.42522,
5.51462
],
[
1.96658,
-0.0515128,
1.34809
],
[
0.676008,
2.57583... | [
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_train_FPS_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_1000065619718837838935950 | 100006561971883783893595088466416349952261612367299322260443758497985037689119785860415554758656228800728106074883320967224818496919979323910498526942679 | 2025-04-16T20:28:34 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.742175 | [
[
-0.36664613,
1.18315501,
-2.97599234
],
[
1.30889203,
0.25116191,
-0.07241155
],
[
0.94523841,
-1.64207884,
-0.44043322
],
[
-0.97990717,
0.55752696,
-0.87196708
],
[
1.46353417,
-1.13797891,
2.44533419
],
[
1.63025871,
0.5206... | [
[
-10.288477736923518,
4.09202820243589,
5.895901773815245
],
[
4.09202820243589,
3.4065992925170394,
0.7895248791100663
],
[
5.895901773815245,
0.7895248791100663,
-0.028176352563035825
]
] | false | null | null | null | null | null | 5.068181 | 2.152434 | null | CO_6921208934429493275267671 | 6921208934429493275267671710108532874124268082359134152659412675633576836262032615251357168444943047179850884713525139971573435671384977806130251431461359 | 207328762513631114720416624194582198631611338923811892347393182452535327093601400110236177876292031745030971814054039957789230118209287629960818353045196 | [
[
5.46003,
0,
0
],
[
0,
6.4544,
0
],
[
-1.4664344554331223,
0,
6.047195915423822
]
] | [
[
1.23062,
2.45286,
0.0596089
],
[
2.706,
3.97476,
5.93222
],
[
0.788173,
5.83609,
3.08857
],
[
3.32432,
0.603123,
3.07114
],
[
0.210752,
2.44996,
1.02162
],
[
3.68576,
4.0235,
4.93013
],
[
1.59989,
5.75881,
... | [
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_train_FPS_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_1000023044484472347738690 | 10000230444844723477386906994681930786546268887442556572497492475746584548949546192448308364290952710280613383346215105360442015393537999271376333881631178 | 2025-04-16T18:07:48 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.402524 | [
[
-2.79009277,
1.54786793,
2.0968308
],
[
4.53519473,
-3.90832509,
0.1688169
],
[
3.04972055,
0.98285546,
-0.3148155
],
[
2.71007976,
1.05755272,
-1.53616478
],
[
-0.77911371,
0.2679885,
-4.8106816
],
[
0.59744849,
0.0555595,
... | [
[
0.8380235627011314,
-0.45871196485604393,
9.285934632061162
],
[
-0.45871196485604393,
0.676548723054497,
4.048801616260768
],
[
9.285934632061162,
4.048801616260768,
-5.103839135429669
]
] | false | null | null | null | null | null | 5.989282 | 2.928805 | null | CO_4393902773161124539457123 | 4393902773161124539457123549262702703329149204048118893006631565951104281230113181863433338398668928600250099973164558050480750244697906518762085697090315 | 6436723983758694037001652568913923631694645581430763791318239545497927756732141341394835686441688917311658280817334603526967633989740028580968712695694963 | [
[
5.55178,
0,
0
],
[
0,
6.56287,
0
],
[
-1.4910782540279932,
0,
6.1488205585514395
]
] | [
[
1.03285,
2.68949,
0.188301
],
[
2.55466,
4.05935,
6.46705
],
[
0.934381,
5.94289,
2.90233
],
[
3.50108,
0.464406,
2.69926
],
[
0.424707,
3.03841,
1.51886
],
[
3.13853,
3.65027,
5.21065
],
[
1.51813,
6.30337,
... | [
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_train_FPS_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_1000255904708486126351567 | 10002559047084861263515671716719158444205511091948560525574791746997580757389071620409206686852416658987179906337413587034050666638535902981313294628556264 | 2025-04-16T19:01:02 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,050.62321 | [
[
0.57740314,
0.97742837,
-4.02265078
],
[
-4.48792781,
-1.57019026,
4.0403644
],
[
-0.1586415,
-2.86879941,
-4.24991427
],
[
1.54842895,
3.52160404,
1.65243988
],
[
1.9822606,
0.24390754,
-1.42657378
],
[
0.61721797,
0.8981039,... | [
[
1.436369375427778,
-0.20996299679534802,
-5.096121743410267
],
[
-0.20996299679534802,
-3.045357335732715,
3.428137557894149
],
[
-5.096121743410267,
3.428137557894149,
6.452836282778505
]
] | false | null | null | null | null | null | 9.49505 | 3.616649 | null | CO_1296301787486232543356526 | 12963017874862325433565268263021894792950095233994746588785432977111079016961760304469336221993009787523270552056932926057537858265644284320215452355286281 | 37618105652295948005255034906602031726854214770764573138906541906971671631923863690179360230593630380898485235979664966579578257772166472567457777115605 | [
[
5.5063,
0,
0
],
[
0.20445577191544553,
6.505888152076584,
0
],
[
-1.6984535963891214,
-0.14383005009282576,
6.039263476418557
]
] | [
[
1.17524,
2.25942,
0.417744
],
[
2.97968,
4.08837,
6.00085
],
[
1.04871,
5.58581,
2.84162
],
[
2.93369,
0.747234,
3.07369
],
[
0.0678956,
2.36288,
1.23095
],
[
3.92504,
3.94654,
5.07628
],
[
1.98768,
5.6324,
... | [
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_train_FPS_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_1000219273395557394127901 | 10002192733955573941279018375996533202930663395986037112399174023427076380639571747867157609285347968580268812422333300161197397418727633965198969470253341 | 2025-04-16T21:56:50 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,101.602075 | [
[
-2.1678231,
0.86730027,
-1.11391698
],
[
-1.97473806,
0.40936477,
-0.84502937
],
[
0.01672169,
0.04042727,
1.12521209
],
[
1.62313778,
-0.47632969,
0.83058079
],
[
2.81628667,
-0.97953102,
-0.62478319
],
[
3.5191782,
-3.256161... | [
[
-9.497294108100434,
7.363987490941832,
8.606501946572456
],
[
7.363987490941832,
7.575496167800854,
1.116559850310081
],
[
8.606501946572456,
1.116559850310081,
5.297619013088802
]
] | false | null | null | null | null | null | 6.852478 | 2.887026 | null | CO_6677585230291562646138563 | 6677585230291562646138563660486258216631163041100220129818229358232292234453376190337548816750278101918622101902862652483999152639538062611467019012922678 | 56020273810648512496929705839321732779764657066821029470724934679338592564694295233605777895048865197922941719637976953544996945299014663028518849802085 | [
[
10.1231,
0,
0
],
[
0,
6.1056,
0
],
[
0.3050055969441861,
-1.1065079015690662,
6.979554766573433
]
] | [
[
3.06874,
-1.12208,
6.66375
],
[
2.84788,
3.13874,
2.64801
],
[
7.51798,
2.15584,
4.22766
],
[
7.5794,
6.07421,
0.332581
],
[
7.5429,
-0.368576,
3.89909
],
[
1.42138,
1.46833,
1.13067
],
[
8.7872,
3.52319,
5... | [
true,
true,
true
] | C24H24 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 48 | 2 | 3 | [
1,
1,
1
] | [
"benzene_train_FPS_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_1000222750839526504987536 | 10002227508395265049875369239213917726268247265350979542861757038544372473515546971135856651021763928185433052360149159776913045374139716171393224448511777 | 2025-04-16T18:56:45 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.360638 | [
[
-0.12981916,
0.20742588,
0.30106318
],
[
4.49374545,
-6.01388119,
-0.03889258
],
[
0.47948726,
-0.73824498,
0.77569954
],
[
-2.13776561,
-2.40542577,
-0.01556572
],
[
-0.11054694,
-0.98669335,
0.10975555
],
[
-1.136852,
1.3527... | [
[
-6.165595000568397,
-0.4025133921216069,
-5.523574370737003
],
[
-0.4025133921216069,
-2.196365717146995,
-0.8371964705531278
],
[
-5.523574370737003,
-0.8371964705531278,
-3.591823939151435
]
] | false | null | null | null | null | null | 7.507465 | 2.142688 | null | CO_2165206771805842597208011 | 2165206771805842597208011752316034208196085150731953752793555843126580465583387242446967709650396539740373607713434106990725495620242715139069633973387400 | 7186733510605203898399460981873614494182354446464312653483278569666874612608406479923715498080550681952429561888489992492004639950018165883572336908351251 | [
[
5.50353,
0,
0
],
[
0,
5.4214,
0
],
[
-2.684260915295641,
0,
7.160326931329058
]
] | [
[
1.87973,
5.37998,
6.20116
],
[
1.01068,
0.00433734,
0.9974
],
[
-0.181573,
2.7041,
4.42761
],
[
3.04785,
2.80688,
2.68887
],
[
1.20665,
5.64864,
5.37764
],
[
1.79453,
-0.243912,
1.82059
],
[
0.771538,
2.36465,
... | [
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_train_FPS_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_1000185241032857364171873 | 10001852410328573641718733689269034365107791260651882638658010979781076040215265298034496437847368592518734510691023788355295326628925657692184986910552819 | 2025-04-16T20:41:36 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,103.590691 | [
[
-3.37985624,
0.88362781,
-4.99635285
],
[
0.94740276,
-0.955737,
0.87175856
],
[
-0.14780018,
2.54885662,
-3.48829333
],
[
-2.13360119,
4.03554075,
1.92997026
],
[
-0.2310911,
-5.8067245,
0.38696145
],
[
0.11003503,
-0.6174858... | [
[
1.2907744650473658,
-4.189153595360928,
-2.7909860364731536
],
[
-4.189153595360928,
3.7085592137302865,
-0.8932965775001056
],
[
-2.7909860364731536,
-0.8932965775001056,
-9.290942754469086
]
] | false | null | null | null | null | null | 6.096537 | 2.726563 | null | CO_1287556057128591959392361 | 12875560571285919593923619893879644162743245197755053652411305961054349188411782434308433563965015846001438740831728449016187788453310212623569578862704078 | 2979472828243460825197949012656915161499453925013516216408115529196467620085949665312768560279419584704068388362973382315970682144284611966959522181141299 | [
[
7.287,
0,
0
],
[
0,
9.2,
0
],
[
0.2100751567145227,
0,
6.684699875726013
]
] | [
[
6.74456,
1.42547,
0.308935
],
[
0.464219,
8.03455,
6.48255
],
[
4.20601,
7.79619,
3.70234
],
[
3.19727,
1.14263,
3.07002
],
[
0.455844,
6.17474,
3.30678
],
[
7.32683,
3.38647,
3.36919
],
[
3.24385,
3.12288,
... | [
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_train_FPS_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_1000134343337528825558848 | 10001343433375288255588485266992314040163692457607083889550274920770977755903433911906792173183653358142687926849185028050776760701520114222268886084789822 | 2025-04-16T19:57:28 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.864937 | [
[
0.80085034,
0.89110278,
-0.16498338
],
[
1.06396968,
-0.6345467,
0.23061878
],
[
1.36192877,
-1.79088201,
-0.13504416
],
[
-1.94446228,
0.12001914,
-1.15691689
],
[
1.93326101,
0.62201976,
1.37810153
],
[
-0.60304862,
-0.31554... | [
[
5.903418084894705,
-2.490154842292109,
1.431657209936083
],
[
-2.490154842292109,
-7.784694356072925,
3.1135793639563425
],
[
1.431657209936083,
3.1135793639563425,
-3.001687436645981
]
] | false | null | null | null | null | null | 4.803577 | 2.577391 | null | CO_2677776426103983392512763 | 2677776426103983392512763791864445030531312030824207265233850742247009818903108687199336911031252377752423661595676213177559088561748485515849124267303259 | 5812605453548693585353352741303971461094434123554018641814584645307951093905055189406161358072499461790779574144886280431975642736698102337537809493255891 | [
[
5.41156,
0,
0
],
[
0,
5.33081,
0
],
[
-2.639406985711288,
0,
7.0406780558607025
]
] | [
[
2.10259,
1.149,
3.46531
],
[
-1.13009,
3.42556,
6.36265
],
[
3.90257,
1.80026,
0.366003
],
[
0.568596,
5.30676,
5.91678
],
[
2.32625,
-0.274009,
0.797808
],
[
0.400289,
2.36009,
5.28675
],
[
2.25623,
3.08864,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_train_FPS_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_1000187210966216830975280 | 10001872109662168309752805674846780877348606724099871876635485146009834655548672683956566792127276086366959554164205699711390486158360973070323141618401104 | 2025-04-16T18:49:39 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,102.396528 | [
[
-3.86269262,
1.1911352,
-2.39939705
],
[
3.89068912,
-3.63951076,
-0.23805493
],
[
1.34370324,
0.83644933,
-0.10638972
],
[
1.33131309,
-2.62482117,
0.11711122
],
[
-1.31932274,
-0.85989909,
-0.67623047
],
[
-0.40424673,
-0.69... | [
[
-10.256296266272203,
4.70063117454199,
5.653911777407129
],
[
4.70063117454199,
-10.250952304289779,
-8.870565816829174
],
[
5.653911777407129,
-8.870565816829174,
-6.492913808648074
]
] | false | null | null | null | null | null | 7.95786 | 2.70477 | null | CO_6448210495438006618896086 | 6448210495438006618896086357515665384806464887812037226748185684392003775251780369990860840003238395276352575022960290711960091641373452715011357820633024 | 3986530135983954887189439581647960506342397144460252235255338420995948102340325602257925686246296256583161165085786233615044089794409177363624347324298887 | [
[
7.287,
0,
0
],
[
0.2889789835187812,
9.19546035536473,
0
],
[
-0.21007515671452193,
-0.2035769895339231,
6.681599272469404
]
] | [
[
6.99557,
1.45656,
0.300994
],
[
0.42114,
7.67365,
6.61482
],
[
4.02412,
7.71634,
3.4292
],
[
2.84494,
1.2192,
3.18182
],
[
0.642547,
5.85014,
3.18781
],
[
6.97412,
3.29593,
3.49778
],
[
3.12121,
2.98089,
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_train_FPS_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_1000162920058777813439296 | 1000162920058777813439296439314828491336675152867499055125452203563896526615952971455041459380988069641111114031749348965064499693894532326688728418812414 | 2025-04-16T16:06:20 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,050.371829 | [
[
0.23810353,
-1.12611121,
0.45191166
],
[
1.8489036,
-0.54352061,
0.30509467
],
[
-1.51585846,
0.47651327,
4.86612103
],
[
3.99658313,
0.67478293,
-2.67585836
],
[
3.66349864,
-2.31473625,
-0.20930922
],
[
4.30761833,
-6.916118... | [
[
11.64174515464356,
-3.9891631225973656,
-5.7492650132244725
],
[
-3.9891631225973656,
2.796706628035754,
-0.755991341968497
],
[
-5.7492650132244725,
-0.755991341968497,
2.353221126021334
]
] | false | null | null | null | null | null | 9.397391 | 3.797083 | null | CO_2100657766025003037889715 | 2100657766025003037889715851160599674626315077527237189663840788222598722027375922221615556314190808656169705172510589438445780840177774603943954340010541 | 8432706049597133440228878172983840091723931451595586852702074356331083434130736350376192365269406749307878166011475855868875734895043568897034335373763529 | [
[
5.5063,
0,
0
],
[
0,
6.5091,
0
],
[
-1.4788635836524346,
-0.19710879536707057,
6.0952641996664605
]
] | [
[
1.17593,
2.56078,
0.075479
],
[
2.91189,
3.77927,
6.05406
],
[
0.764038,
5.6826,
2.82945
],
[
3.15159,
0.60273,
3.15782
],
[
0.215684,
2.49174,
1.16836
],
[
3.79886,
3.99518,
5.03415
],
[
1.71423,
5.69577,
... | [
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_train_FPS_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_1000105636552704874198645 | 10001056365527048741986450485598797208134468034185772574222866861930388672956880415618332968562890127060815652639387742662210062143255139439149607617603077 | 2025-04-16T15:44:05 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,104.524081 | [
[
-1.47736054,
0.76385909,
-1.93537832
],
[
3.32262295,
-2.26140075,
0.3906857
],
[
-1.62781307,
0.55361271,
-2.78203082
],
[
1.61583918,
0.62503516,
-1.94512357
],
[
-1.61708128,
-1.64761803,
-1.45953816
],
[
-2.54129166,
2.122... | [
[
2.1746237965971513,
9.33687303590212,
2.145172449425082
],
[
9.33687303590212,
-2.8730983139888067,
1.0542786305244976
],
[
2.145172449425082,
1.0542786305244976,
0.159992453556379
]
] | false | null | null | null | null | null | 6.63458 | 2.29245 | null | CO_6192134694916440695072957 | 6192134694916440695072957910572186017693408115761727173002651055514782299027322287503330834781491159253784318136934945575647298687163731267048419294465682 | 2290837308490004045800942303895283982965469722006254935721650536062701333022886790792568776054102747656205969767502156345553560637353945537643413187191606 | [
[
10.1231,
0,
0
],
[
-0.19178153062742,
6.102587254969011,
0
],
[
-0.8931330276769068,
-0.02806783613987816,
7.016630137141839
]
] | [
[
3.64418,
3.73864,
4.28355
],
[
5.63532,
2.32544,
2.98358
],
[
5.1478,
0.821137,
6.61835
],
[
3.90884,
5.3141,
0.753037
],
[
4.94946,
3.8292,
4.76058
],
[
4.38289,
2.22703,
2.52393
],
[
3.7775,
0.804564,
6.0... | [
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_train_FPS_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_1000133344963618010067992 | 10001333449636180100679924217723580579131525566371680671269671627550658203187145074584305650074758880361499493964258881673492742134546815739118840447410549 | 2025-04-16T17:32:57 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.636007 | [
[
-0.09947242,
-1.38836974,
-0.73125955
],
[
0.70983454,
-2.58413525,
-3.12877301
],
[
-1.04154914,
-2.43120135,
-0.13412499
],
[
4.46316473,
-1.13842217,
2.80137864
],
[
1.66853859,
1.1750059,
1.53167769
],
[
0.06625787,
1.9051... | [
[
-1.637311996019959,
-1.2047957101761257,
0.33359286473735117
],
[
-1.2047957101761257,
0.20401711596407218,
1.388311593999418
],
[
0.33359286473735117,
1.388311593999418,
2.754529627148093
]
] | false | null | null | null | null | null | 6.101212 | 2.489134 | null | CO_2689848323800506577330366 | 2689848323800506577330366354186595360647058489661600820288496433521273366320682604586715408026940942134105122482288385149910029992232305250597961161045830 | 3783947241363838210121291573528851491966463426240790096130915799854346006685050367106864036711366826083294612147364285185825352279789904461573753321862268 | [
[
5.5146,
0,
0
],
[
-0.1726052622102227,
5.492388499865732,
0
],
[
-2.691604806030151,
-0.3251111585072582,
7.15731508757086
]
] | [
[
1.42026,
5.29329,
6.30811
],
[
1.16128,
-0.120442,
0.738367
],
[
-0.375712,
2.37934,
4.58805
],
[
2.95732,
2.79753,
2.82045
],
[
0.451299,
5.09755,
5.67577
],
[
1.9947,
-0.700515,
1.16604
],
[
0.583432,
2.15384... | [
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_train_FPS_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_1000172582730002527243531 | 10001725827300025272435317130200915623454371418543796762973790914768971431459927603705850869190459094908842296591017017521651473079721339415906407699566925 | 2025-04-16T17:11:55 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,105.02977 | [
[
0.57129059,
0.60614011,
-0.7485636
],
[
1.35246016,
-1.36771144,
1.9951318
],
[
-1.37348614,
1.35051615,
-2.1608788
],
[
0.6735578,
-0.00704714,
-1.57911045
],
[
0.09531803,
0.44080372,
0.0527606
],
[
-0.27743859,
-0.23386635,... | [
[
0.7000873680952334,
4.717927488102613,
4.01945322454216
],
[
4.717927488102613,
18.622485301786686,
0.07339625633256479
],
[
4.01945322454216,
0.07339625633256479,
3.317752751912146
]
] | false | null | null | null | null | null | 7.61378 | 2.589116 | null | CO_6197756749080912190036280 | 6197756749080912190036280609923932633388600642532706116667153607599967346118662848616190848981343904104384993451183882264660304608271135987051086438004652 | 893342202047910675794424034254798564406175302753247112872188442635559223232780485757840180549166950391984259583693155855032954114019785438280333781010431 | [
[
7.14126,
0,
0
],
[
0,
9.016,
0
],
[
0,
0,
6.82176
]
] | [
[
1.62249,
3.76941,
1.77995
],
[
0.974182,
3.4006,
5.217
],
[
5.93509,
5.85471,
1.62314
],
[
4.77703,
1.30492,
1.61119
],
[
2.80024,
7.58001,
5.06978
],
[
6.57138,
7.74288,
4.83837
],
[
0.679549,
1.46257,
1.8... | [
true,
true,
true
] | C24H24 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 48 | 2 | 3 | [
1,
1,
1
] | [
"benzene_train_FPS_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_1000378801247867663413932 | 10003788012478676634139324749301771022355197936770342575415134358545539559091760466093143085641431172312469150801011509186256138845433599359618728587650267 | 2025-04-16T22:03:29 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.19249 | [
[
-0.9820453,
2.2051635,
-0.96907871
],
[
-3.39690806,
-0.2188655,
2.03981528
],
[
-0.94616606,
-3.58784571,
-3.25653734
],
[
-2.1329615,
1.90657012,
2.84192932
],
[
-1.36685217,
1.38007073,
-0.259907
],
[
-0.60590306,
-1.086490... | [
[
-5.290410065260496,
0.993489021228601,
4.884130060609154
],
[
0.993489021228601,
-1.0209429492763689,
3.036709485728106
],
[
4.884130060609154,
3.036709485728106,
-5.376775547244101
]
] | false | null | null | null | null | null | 4.983709 | 2.644265 | null | CO_1027766334393947628595437 | 10277663343939476285954378673512757760923599585807309498551845098187476626754910730674232664770404018389120782365248453083422192486834396317712024885257393 | 3901154267558053975467610817436028445251868880608991548350355017679835001522423147074571709588811924525691435863163220781080296261820708902669479631792787 | [
[
5.41296,
0,
0
],
[
0,
6.39876,
0
],
[
-1.4537932260496578,
0,
5.995066759285683
]
] | [
[
1.03384,
2.24175,
0.280231
],
[
2.98387,
4.14811,
5.94894
],
[
0.988277,
5.54592,
2.74612
],
[
3.08474,
0.869216,
3.00456
],
[
0.0489271,
2.31367,
1.25076
],
[
3.94166,
4.06299,
4.9262
],
[
1.9681,
5.64565,
... | [
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_train_FPS_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_1000389249204140824204791 | 10003892492041408242047910801727244877105344017711099889411362902847823938119131958712106350160501090593792600911852110921290756989391390144176464260301025 | 2025-04-16T21:13:40 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.524029 | [
[
0.52740622,
-1.62793057,
0.76456563
],
[
1.64327698,
-2.40512084,
-0.28713705
],
[
-3.52089441,
0.37497188,
-1.41610527
],
[
1.21479065,
-0.38894763,
0.02072773
],
[
-0.11263056,
0.34369106,
0.23868614
],
[
-1.12538282,
0.1649... | [
[
2.3341277678593055,
0.6598710169244062,
1.5725311210827682
],
[
0.6598710169244062,
1.3267390348439327,
-0.709567665017952
],
[
1.5725311210827682,
-0.709567665017952,
5.495336935398197
]
] | false | null | null | null | null | null | 8.634478 | 2.875868 | null | CO_2419745233841086209643571 | 2419745233841086209643571169270810075085767292677873265413805586136604661099570502927211199563253948598177763318755934594949179074487002627987166404288746 | 9723547892161386925936981331517915010044554371633314718342372775753447972139730058415768702650664369589146818808960209533056642377520085887813896423169400 | [
[
5.32429,
0,
0
],
[
0,
5.30546,
0
],
[
-2.5987160246179077,
0,
6.917437524422906
]
] | [
[
1.55565,
5.28342,
6.15138
],
[
1.14085,
0.045165,
0.947287
],
[
-0.204903,
2.539,
4.26281
],
[
2.97927,
2.71853,
2.36777
],
[
0.687946,
5.20436,
5.50641
],
[
2.00647,
0.00711517,
1.70043
],
[
0.424303,
2.39759,... | [
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_train_FPS_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_1000328318440488150500597 | 10003283184404881505005971587274302851196715469705974498246493312257857961405068242745527219214666332529949322308389887018944754284223917508571737434410889 | 2025-04-16T21:09:01 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,103.719814 | [
[
-1.26642253,
0.83205789,
-1.08813883
],
[
0.69560502,
0.00873301,
4.5305616
],
[
-2.68726866,
-1.24356156,
-0.75051404
],
[
3.49567934,
1.17889829,
-2.25540416
],
[
1.84812893,
-0.76703724,
0.10746367
],
[
1.10993151,
0.586519... | [
[
-1.3328724551251576,
0.18506589777043847,
-0.12059132693428569
],
[
0.18506589777043847,
0.9655265978302873,
-9.504029330662515
],
[
-0.12059132693428569,
-9.504029330662515,
5.464816865130946
]
] | false | null | null | null | null | null | 5.383438 | 2.550669 | null | CO_9532940651458781044934520 | 9532940651458781044934520661655937554601573636601253414824148438032626365516451010389265465583605710735227091145093328470729916515198768358746228703178613 | 1372944063845645639951446349271315789285792433647126536155782113332396422764877392553427333026207413156920977670125413898354959582130830676450716059540239 | [
[
10.1231,
0,
0
],
[
0,
6.1056,
0
],
[
-0.8931330276769068,
0.22217772218732557,
7.0131678537331705
]
] | [
[
3.72601,
3.94204,
4.27905
],
[
5.67788,
2.42918,
2.90959
],
[
5.10424,
0.88564,
6.52398
],
[
3.92731,
5.33447,
0.665421
],
[
5.0353,
4.09343,
4.65452
],
[
4.32284,
2.29947,
2.54202
],
[
3.80592,
0.929721,
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_train_FPS_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_1000485826406856470543325 | 10004858264068564705433257817945997632574410077382154220971420646272095956194073281953169683012443308080877707977382223647490021908517365250723559104680564 | 2025-04-17T18:16:17 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.46929 | [
[
-0.94383201,
-1.87526565,
0.13611991
],
[
-0.57637007,
1.34643658,
0.99689394
],
[
0.19356712,
-0.87269419,
0.06578401
],
[
-1.55440805,
-0.02176337,
-0.71702103
],
[
1.43069217,
0.5272031,
1.05916943
],
[
1.48489696,
-1.28526... | [
[
17.13848280354503,
-4.337755794132875,
8.635634574378539
],
[
-4.337755794132875,
-3.2557320771108653,
-3.3301417628179264
],
[
8.635634574378539,
-3.3301417628179264,
7.916615014700919
]
] | false | null | null | null | null | null | 8.692024 | 2.861063 | null | CO_7963120543008539733127204 | 796312054300853973312720496454710779565238077354451083213192235292709902274041372819682990213245758081259706381964505666871512096540589922199998747497640 | 11949972846622706196774804054118751528387077625084225152501230180778508899957244739978147458549951710084990262337014420401624771651298607241527484219658452 | [
[
5.5146,
0,
0
],
[
-0.8596230288425736,
5.427446200404341,
0
],
[
-1.2672923759597772,
1.01149175877393,
7.479869478524785
]
] | [
[
2.59999,
1.56441,
4.13261
],
[
-0.334047,
4.28507,
6.94027
],
[
4.37265,
1.74924,
0.402194
],
[
1.61873,
6.42661,
6.25184
],
[
2.58248,
-0.357713,
0.871056
],
[
0.725295,
3.74772,
4.83399
],
[
2.08066,
3.30981,... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_train_FPS_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_1000497521666925889960752 | 10004975216669258899607522430573543741428048347647077557140404778256892691442797015047231756211740940781878368619820297621276940170235680361464835203614147 | 2025-04-16T16:03:20 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.966993 | [
[
1.40859791,
2.36899271,
-0.240191
],
[
-1.62805861,
0.62141658,
-0.09773127
],
[
-0.8733745,
0.08220694,
0.40890866
],
[
0.4860968,
0.34416208,
0.31533255
],
[
0.88233043,
0.11550531,
0.67409928
],
[
0.30746189,
0.87505832,
... | [
[
0.31184968365467725,
-6.763650998268823,
2.656600627785404
],
[
-6.763650998268823,
0.758003959503126,
0.34213795963902927
],
[
2.656600627785404,
0.34213795963902927,
3.2396499404841808
]
] | false | null | null | null | null | null | 5.443028 | 2.898619 | null | CO_9966945897259073701700132 | 9966945897259073701700132051574921119370495364347448479317979348215436348704860311302174100706209101036764957567083300194894926429633577962796411739251909 | 10611696335651144138329540677991369515852445936605844554511480294220570218263966052677009338496395395191356848325340400702454167084423668950680644971033614 | [
[
5.40431,
0,
0
],
[
0,
5.4951,
0
],
[
-2.745436198794214,
0,
7.307987176182672
]
] | [
[
2.08933,
1.02107,
3.6006
],
[
-0.807403,
3.81244,
7.15471
],
[
3.87456,
1.78706,
-0.138146
],
[
0.692657,
5.15765,
5.72889
],
[
2.0042,
0.101612,
1.45362
],
[
0.190986,
2.37974,
5.47367
],
[
2.09689,
3.23713,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_train_FPS_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_1000486247913878516890677 | 10004862479138785168906774188047392875422077778682712472853113374890663582357156810494631379260214015263499412485788121409234752241218645566191557092248012 | 2025-04-16T17:19:38 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.338149 | [
[
1.10061434,
-2.35182288,
-0.08992051
],
[
-3.04929581,
-0.17539532,
-1.3474969
],
[
0.61526445,
-0.23862854,
0.68890344
],
[
-0.56602806,
0.28520744,
-0.94496073
],
[
-0.27460755,
-0.0865246,
0.28786622
],
[
3.41206009,
0.2929... | [
[
-1.0127264647623158,
1.734986903802884,
-4.694311914713567
],
[
1.734986903802884,
0.676357283500279,
-3.497591888739967
],
[
-4.694311914713567,
-3.497591888739967,
1.0614866631785564
]
] | false | null | null | null | null | null | 7.077224 | 2.589743 | null | CO_8328455570037002962240625 | 8328455570037002962240625252697010739463047558343194980892296691274294518695958018191025361654558545941947014376021502708780405425839062195117464062805271 | 2064097387564432327539983316253437613512718389033211316654607629078208991216034135979116125912123150802889313208337317719230256229614850296961998985869901 | [
[
5.5146,
0,
0
],
[
0,
5.4951,
0
],
[
-3.369457435665258,
0.6004945350626345,
6.845710763872516
]
] | [
[
1.12462,
6.03769,
5.91862
],
[
1.13046,
0.222655,
0.894778
],
[
-0.786646,
3.41295,
4.40941
],
[
2.95313,
2.6489,
2.29459
],
[
0.428786,
6.07392,
5.08294
],
[
1.92306,
0.500259,
1.42899
],
[
0.0383201,
3.80337,... | [
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_train_FPS_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_1000422927310145629113362 | 10004229273101456291133628968203915120493841657143959251188733605677732543177473862983977129297374157645638004671797350864866164981881497505513960267800713 | 2025-04-16T16:49:48 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.490963 | [
[
-3.30130901,
2.08761108,
0.03065322
],
[
-1.21686193,
1.70996808,
-3.04898805
],
[
3.85456356,
4.41699259,
1.91542912
],
[
0.54764749,
-1.09743054,
-1.55690202
],
[
1.67894436,
-2.35543939,
0.12299699
],
[
-0.0222146,
-3.04398... | [
[
4.756583686553899,
-1.6010978315635755,
-0.7080825608986806
],
[
-1.6010978315635755,
2.3501706322557987,
-2.6512105793906975
],
[
-0.7080825608986806,
-2.6512105793906975,
4.507591811342893
]
] | false | null | null | null | null | null | 6.167362 | 2.779754 | null | CO_8296189829732107230056216 | 8296189829732107230056216538289139036654954635660573860348151170144149915727074269066270133190348806761799504901349950644409188562535525334010524896213974 | 36499857518844872414132234243380680237089452724158471593512595432462765234788929453384152039101580791040058331128127183108311161962576021214343125129950 | [
[
5.41296,
0,
0
],
[
0,
6.39876,
0
],
[
-1.4537932260496578,
0,
5.995066759285683
]
] | [
[
1.11249,
2.39118,
-0.0125344
],
[
2.87216,
4.14005,
6.04023
],
[
0.808468,
5.47372,
2.82241
],
[
3.1203,
0.776876,
3.24396
],
[
0.13107,
2.35227,
1.01317
],
[
3.76698,
4.20576,
4.92784
],
[
1.90092,
5.45071,
... | [
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_train_FPS_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_1000488358294851302240100 | 10004883582948513022401007893807376377090344172014943760388889672618041704594989696411698872810971679556123517362133780434748967481612798281160263732356023 | 2025-04-16T16:57:33 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,102.867263 | [
[
-0.54416056,
0.69629305,
1.72316504
],
[
2.82016646,
1.40234549,
1.46986937
],
[
-9.51847969,
-1.33279199,
3.57749521
],
[
0.09313105,
-0.33572809,
1.07178738
],
[
-2.98122197,
-1.86242504,
2.90235438
],
[
-0.03030895,
-1.7581... | [
[
14.90126969280898,
3.846745824181927,
-3.8758735091521324
],
[
3.846745824181927,
8.48447852203525,
3.561143198824729
],
[
-3.8758735091521324,
3.561143198824729,
17.710389025130247
]
] | false | null | null | null | null | null | 10.618705 | 3.063965 | null | CO_1054817343776809154128014 | 10548173437768091541280144885184123846647588496313820661745732089550852616801668853630870042734640129429511655371467563695146770689083436767880481144486017 | 2879723619277513725451148536855803841875907822569553514231834260036954197152639661429720327154273069674285067627507912070988480065332490724787866952465347 | [
[
9.95149,
0,
0
],
[
0,
6.0021,
0
],
[
-0.8779922049564315,
0,
6.897736018443713
]
] | [
[
3.38742,
2.89205,
3.82197
],
[
5.87346,
3.09944,
2.63186
],
[
5.33868,
0.0384934,
6.33463
],
[
3.65773,
5.90495,
0.495057
],
[
4.54028,
2.9374,
4.60821
],
[
4.752,
3.17193,
1.86505
],
[
4.26281,
-0.391832,
... | [
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_train_FPS_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_1000477170085444749057361 | 10004771700854447490573615782157286990102099895787806079303895547873686108754007330089539001919004191119819714852362819209048308033869209412638332547418423 | 2025-04-16T20:35:09 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.960227 | [
[
-3.64474964,
-3.18634954,
-0.12358372
],
[
-1.35846266,
0.19620841,
-0.12675415
],
[
0.43208613,
-2.74764333,
-0.55071199
],
[
-2.23524902,
0.14727182,
-1.3642407
],
[
0.12186905,
-0.46323557,
0.26153425
],
[
-0.07884934,
1.26... | [
[
-0.3116521383252464,
3.82157366627986,
-2.5147706189721286
],
[
3.82157366627986,
-4.646238234172272,
0.4565072755156725
],
[
-2.5147706189721286,
0.4565072755156725,
-3.903127496869644
]
] | false | null | null | null | null | null | 5.566285 | 2.73284 | null | CO_1214281615018530090259380 | 12142816150185300902593802114158519650294051519530367649859738103462513222458937744594155784801553617208648386988126178674881253082769051852688361471078784 | 8130597272290219926422105122509023274080852038266131105134276995639973240940081521154929497782365635688933498738140368013054673476141457276062716207052625 | [
[
5.41156,
0,
0
],
[
0,
5.4396,
0
],
[
-2.69327171802244,
0,
7.184363452171699
]
] | [
[
2.08506,
1.39702,
3.44152
],
[
-0.997322,
3.5201,
6.62129
],
[
4.10084,
2.0989,
0.343352
],
[
0.556596,
5.49571,
6.03486
],
[
2.33976,
-0.0478917,
0.94606
],
[
0.188946,
2.24006,
5.54486
],
[
2.14712,
3.24575,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_train_FPS_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_1000465927118438727735631 | 1000465927118438727735631464092925421612385310673014819572642678675371428220096738130258030537505190545523777268328964626459459759432654178151839990045515 | 2025-04-16T17:11:24 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,102.905626 | [
[
-3.80162659,
0.47796517,
-1.23321158
],
[
-1.53985843,
0.08495211,
-0.8185236
],
[
-2.84813674,
-0.12601444,
-0.95834667
],
[
1.9553234,
0.02253084,
0.89896599
],
[
2.625963,
1.29671862,
-0.80925682
],
[
0.05841703,
-1.3975717... | [
[
-9.609780925651373,
-2.2585091556876704,
7.070810961165873
],
[
-2.2585091556876704,
0.22195020890954825,
-8.326058364102474
],
[
7.070810961165873,
-8.326058364102474,
-3.2293950431672234
]
] | false | null | null | null | null | null | 6.359506 | 2.842343 | null | CO_5080329097855730221859664 | 5080329097855730221859664600904150477742578751308978147653317634054751981786129889072076559237530207610202075205850600270486290889568588299353615676133228 | 615443970123837638910873104543163832966218861465555864502215609145663252493730322969906748167802923340519384369089749760396723533890723097538387765931787 | [
[
9.92064,
0,
0
],
[
0,
6.22771,
0
],
[
-0.8752698620504733,
0,
6.876348581731888
]
] | [
[
1.92752,
0.277358,
6.22241
],
[
2.17307,
3.15514,
2.67659
],
[
6.83415,
3.21745,
4.38512
],
[
7.38286,
6.33682,
0.751863
],
[
6.92937,
-0.209694,
4.09645
],
[
1.58689,
1.54905,
1.04625
],
[
7.67872,
4.73701,
... | [
true,
true,
true
] | C24H24 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 48 | 2 | 3 | [
1,
1,
1
] | [
"benzene_train_FPS_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_1000435507402111681882724 | 10004355074021116818827247341232298764139336317413227009954887311102289125679307411310075839063320644975765208469840979032863468993270159486621390445395768 | 2025-04-16T16:57:01 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.58447 | [
[
-1.73523432,
0.50571895,
-0.67656497
],
[
0.86116844,
-0.36135557,
-0.0889746
],
[
1.62199955,
1.47329974,
0.34976015
],
[
-0.44310537,
-0.24467552,
-1.00998086
],
[
-0.93408264,
0.0796037,
-0.85518034
],
[
0.04894251,
0.01387... | [
[
3.6876773974395856,
2.1744518650343805,
1.888591581347242
],
[
2.1744518650343805,
-4.9961759344844765,
3.746085391247348
],
[
1.888591581347242,
3.746085391247348,
1.0872259325171902
]
] | false | null | null | null | null | null | 4.246066 | 1.567103 | null | CO_2580130996135026899260345 | 2580130996135026899260345529585164335130668567702823198540988907858298211472816044058878758395351017031806897074637080714038802129443231536447292953955214 | 5284690862722008997343417276089272718184729268038805369706142007923021712575322515613758607541187271036761858986856105732279506704508529444125783958253185 | [
[
5.5146,
0,
0
],
[
0,
5.4951,
0
],
[
-2.691604806030151,
0,
7.164695145514245
]
] | [
[
2.32498,
4.434,
6.41096
],
[
0.154596,
1.08508,
0.880196
],
[
-2.17653,
1.95769,
2.95525
],
[
5.25194,
3.48402,
4.17011
],
[
2.15643,
3.46836,
5.96171
],
[
0.403758,
1.9227,
1.52721
],
[
-2.96433,
1.49074,
... | [
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_train_FPS_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_1000598329399864922462675 | 10005983293998649224626759158737158878377441977763732434738433393674938197654481854700848115809896059458347223723395097283544383052755896385905824723835668 | 2025-04-16T18:14:58 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,102.985324 | [
[
0.25076647,
-0.53357584,
-1.78494481
],
[
-0.34447576,
1.99197192,
-2.7376695
],
[
-2.46000157,
3.36132063,
-0.7200192
],
[
-1.08452746,
-5.30235178,
4.17044582
],
[
-1.11194983,
-2.34209331,
-0.03190175
],
[
-1.18885618,
2.06... | [
[
7.262038023916716,
7.878186151467058,
-10.085845710737741
],
[
7.878186151467058,
-7.360228960578126,
-0.9557251168377153
],
[
-10.085845710737741,
-0.9557251168377153,
0.28270807180430707
]
] | false | null | null | null | null | null | 6.832551 | 2.91052 | null | CO_7304716756054442135810996 | 7304716756054442135810996182196734163888900464344478817623003023380929869305385718832711701181391209946480486256669801524784388912949601367320421633492439 | 7661781593835778919821683209978525759968676688029109990061131419943421961289245644465776242472081327365215818096086820019378411675443035374127530917964050 | [
[
7.287,
0,
0
],
[
-0.7218236806961728,
9.171639470344777,
0
],
[
0,
-0.5263570152430477,
6.667255229290719
]
] | [
[
6.58304,
1.41248,
0.271747
],
[
-0.401691,
7.3983,
6.43832
],
[
3.37595,
7.53237,
3.63142
],
[
3.15467,
1.03685,
3.05756
],
[
0.0190755,
5.87769,
3.30506
],
[
6.83115,
3.07005,
3.40321
],
[
2.80424,
2.5412,
... | [
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_train_FPS_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_1000555037301657328065648 | 10005550373016573280656484571580554098006595929844972173524009032635680975560592227374223546236618745423838770035688720695742109626521939031902033784227058 | 2025-04-16T16:24:37 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.804092 | [
[
1.57539134,
0.3317308,
0.94737242
],
[
-1.66280143,
3.01476974,
1.44128795
],
[
-2.48987189,
1.39774245,
0.21883156
],
[
0.5473765,
-1.20840762,
0.47657523
],
[
-1.22582917,
-0.31512892,
-0.69710089
],
[
0.57632559,
-0.1545238... | [
[
-0.9894477048227572,
1.4654231827728523,
0.11894901691704228
],
[
1.4654231827728523,
-2.43710926968492,
6.247963068078427
],
[
0.11894901691704228,
6.247963068078427,
1.4311558189249565
]
] | false | null | null | null | null | null | 5.456314 | 2.274538 | null | CO_1169340798801774223649666 | 11693407988017742236496669774199684886921265575554737115062673878806334164699098557990446609156442189903043097123599430432675756055485603998641985718608189 | 12028857965859227236833738657529545171034068664268041649501653609446507341219463296086733599552764695918951066160864695700814352148962097370259137169239076 | [
[
5.32429,
0,
0
],
[
0,
5.30546,
0
],
[
-2.5987160246179077,
0,
6.917437524422906
]
] | [
[
1.60425,
5.11387,
5.99057
],
[
1.09439,
0.0486371,
0.796931
],
[
-0.0704656,
2.67279,
4.25027
],
[
2.87614,
2.75754,
2.73898
],
[
0.929834,
5.11482,
5.18733
],
[
1.92872,
0.213142,
1.44767
],
[
0.672347,
2.7083... | [
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_train_FPS_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_1000529932253855916578132 | 10005299322538559165781321223806555141911160834376222470972974526348029731042802919057253608919605394159953113101421007225499567634274318542619256884878666 | 2025-04-16T15:18:28 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.318329 | [
[
1.59109513,
1.27340848,
1.92573642
],
[
0.70010085,
0.93401065,
2.3992906
],
[
-6.04396594,
-1.21150658,
-1.7688785
],
[
0.03491354,
0.91638085,
-0.17223595
],
[
-1.36912554,
-0.19497917,
-1.25185311
],
[
0.00501622,
0.6106840... | [
[
5.556065591425048,
1.911108300407069,
4.992368941473045
],
[
1.911108300407069,
2.6883994074633892,
-0.2977073119226558
],
[
4.992368941473045,
-0.2977073119226558,
3.9687616700680413
]
] | false | null | null | null | null | null | 7.853158 | 3.019291 | null | CO_8491017436887774196939415 | 8491017436887774196939415216044922128943642767091913347202330504704646571276020829303993980848345163194101147546104376135713567926831644271509063455117933 | 12029217945785638984124526044266775806120457259169891908121386198000714257194187589187074984572956831077796562366786704891378983540166097897487185764640690 | [
[
5.522,
0,
0
],
[
0.17086196508138723,
5.436915885765434,
0
],
[
-2.41409640318042,
0.07586603582064522,
7.282525225549185
]
] | [
[
2.10478,
5.63416,
6.58392
],
[
1.17963,
-0.10595,
0.71425
],
[
-0.0494765,
2.61126,
4.38657
],
[
3.32286,
2.77755,
2.71337
],
[
1.1524,
5.74677,
6.17643
],
[
2.0522,
-0.371016,
1.31987
],
[
0.403683,
2.45193,
... | [
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_train_FPS_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_1000549423137709155124198 | 10005494231377091551241983166704595985294444865261903861923364138322750683046617766094689434493763438855499191728038597673071461414880264804918407657765801 | 2025-04-16T20:58:52 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.275752 | [
[
-4.35617724,
2.14674056,
-0.44573124
],
[
-1.72411455,
-1.28108503,
2.64889931
],
[
-3.46328702,
0.7319247,
3.12515598
],
[
0.10092895,
0.83609246,
-0.54815271
],
[
2.51247781,
1.55899978,
-1.11036268
],
[
-0.62508658,
0.62411... | [
[
1.8848330645631974,
-1.8369048637508847,
-4.922822754679303
],
[
-1.8369048637508847,
-8.392577652971568,
-3.460909779687417
],
[
-4.922822754679303,
-3.460909779687417,
-2.5093395781519643
]
] | false | null | null | null | null | null | 5.683202 | 2.647349 | null | CO_7696089295451325124410671 | 7696089295451325124410671366343279792863944564256226429891939438874802039450524804519627832642140182555665455777227612532296787989534726293615140877218951 | 3828006118594463900018650076657668385099533194482701564922880865568586235134896604718396561819578236741337852429729583152480701278953126812536427480726649 | [
[
5.55178,
0,
0
],
[
0,
6.56287,
0
],
[
-1.4910782540279932,
0,
6.1488205585514395
]
] | [
[
1.06319,
2.32702,
0.0795711
],
[
3.10326,
4.27713,
5.85307
],
[
1.13646,
5.57377,
3.04418
],
[
3.0288,
1.01161,
3.26928
],
[
-0.126588,
2.3349,
0.983975
],
[
4.14404,
4.12871,
4.99343
],
[
2.05037,
5.6351,
... | [
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_train_FPS_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_1000529685483172095182723 | 1000529685483172095182723118577929364415967017888909486755601125860736219487664243915342243921519409678636625389740294290563748081661670887728051179607393 | 2025-04-16T20:53:37 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.478895 | [
[
-4.5445191,
-4.99452145,
-0.48150378
],
[
-1.5511592,
0.91678708,
-0.18952071
],
[
-1.99124815,
1.99131423,
-0.03478678
],
[
-4.96360316,
-0.5739306,
-3.31330655
],
[
-1.95915177,
0.01970571,
-1.25080179
],
[
2.31325606,
-0.31... | [
[
3.5225015570075,
-1.3048345943709376,
-1.389514686903396
],
[
-1.3048345943709376,
5.029997496428028,
0.9585025305303212
],
[
-1.389514686903396,
0.9585025305303212,
-0.95012966744846
]
] | false | null | null | null | null | null | 7.815379 | 3.148503 | null | CO_1065431735319405377974859 | 10654317353194053779748597383540111905658972187760514486671324724519512228695441521699430440771985856144743574090252774364821550860099427073354650124048703 | 8892161567988189650020650619593700869010358328700712642066174594603889550476542126184020704612189171360500952206418854465113211860421663342016054407612112 | [
[
5.41156,
0,
0
],
[
0,
5.33081,
0
],
[
-2.69327171802244,
0,
7.184363452171699
]
] | [
[
2.15935,
1.08805,
3.34886
],
[
-0.669121,
3.56921,
7.00008
],
[
3.89959,
1.63814,
0.139222
],
[
0.866363,
4.94021,
5.87803
],
[
2.33143,
0.19727,
1.35329
],
[
0.323935,
2.52588,
5.11708
],
[
1.79698,
2.95013,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_train_FPS_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_1000612800027679080993495 | 10006128000276790809934952242219752299335967449013666942102044992186460327040999734846893291083270914249986519161046177976365079535060444300453062550428885 | 2025-04-16T21:57:13 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.359968 | [
[
-3.05080453,
0.55781492,
-1.65820069
],
[
-0.3123511,
0.64120097,
-0.25268657
],
[
-0.14403994,
-0.91116253,
0.21148848
],
[
2.701781,
1.75990355,
1.74939956
],
[
2.50681366,
-0.91399923,
1.71866046
],
[
-1.67950641,
-0.280958... | [
[
-3.6051625895726183,
5.4521733596589,
-5.763866234942154
],
[
5.4521733596589,
10.632865951921943,
-4.258364146962945
],
[
-5.763866234942154,
-4.258364146962945,
3.654594058780535
]
] | false | null | null | null | null | null | 6.876688 | 2.842295 | null | CO_7541373675281819805841640 | 754137367528181980584164006647759924354090916557689152864840289907402366885874535125941868201027090440694754348052638900790474337109540108370241164095994 | 5138320183947817412215272612107191177563240596052504559013046178740317254175352152232060082334479626623322045502868059597878430407912217391050744672460139 | [
[
5.50353,
0,
0
],
[
0,
5.4214,
0
],
[
-2.684260915295641,
0,
7.160326931329058
]
] | [
[
1.73075,
5.38118,
6.26353
],
[
1.09567,
0.0341031,
0.92692
],
[
-0.226971,
2.80447,
4.39273
],
[
3.0915,
2.67158,
2.80209
],
[
0.777032,
5.46999,
5.48361
],
[
2.00353,
0.0887247,
1.66784
],
[
0.73285,
2.81026,
... | [
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_train_FPS_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_1000699639828887533978685 | 10006996398288875339786852936986897826039668435879106465326579983656833241955450791459896108708108007366957722031438500021800055733329502964851064305365366 | 2025-04-16T18:22:48 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.143512 | [
[
2.76494943,
-2.50052294,
0.90793554
],
[
2.48886324,
-2.05250651,
1.15471963
],
[
-0.54708031,
-3.05999314,
1.5763843
],
[
-1.11352463,
1.89852282,
-0.74005838
],
[
-1.76075921,
-0.17121702,
-1.34308103
],
[
-0.81240591,
0.529... | [
[
-1.0212428405364071,
4.62140791960873,
-0.989347690334216
],
[
4.62140791960873,
14.455878795076838,
1.3228513546358769
],
[
-0.989347690334216,
1.3228513546358769,
5.809502264640352
]
] | false | null | null | null | null | null | 8.620924 | 2.957627 | null | CO_7025550704581711858332876 | 7025550704581711858332876855680448414201848383991125428367333860393576524694199284669037907987706081904260404749540094273901171879054253691189975299411921 | 11408781293979351897442709346419810915985765359264123230270348257934408978621346953732605379421858849002482288294594278814642278011541123991125685441024576 | [
[
5.5146,
0,
0
],
[
0,
5.4951,
0
],
[
-2.691604806030151,
0,
7.164695145514245
]
] | [
[
1.85848,
5.54066,
6.17952
],
[
0.983673,
0.129593,
1.01458
],
[
-0.29317,
2.80948,
4.41403
],
[
3.04584,
2.53703,
2.80604
],
[
1.28576,
5.57919,
5.3193
],
[
1.68175,
0.0490521,
1.92493
],
[
0.477151,
2.7878,
... | [
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_train_FPS_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_1000640392964917062553887 | 10006403929649170625538873990781310791322783020856494788561820131526368421581695369319077800274479311152019359957547927427238816515349425358832403690011242 | 2025-04-16T22:03:29 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.608325 | [
[
-2.79751349,
0.90691456,
0.41621162
],
[
0.5293312,
-1.95707946,
-0.64941205
],
[
2.24095558,
4.37148533,
-1.02762969
],
[
2.94022983,
1.0727338,
-2.89527562
],
[
2.39008348,
-0.78977094,
0.88745181
],
[
-1.10624917,
0.6776679... | [
[
-7.161267895595204,
-1.1428557188773216,
-5.645204897091825
],
[
-1.1428557188773216,
0.036211362521204514,
-1.9845082547025434
],
[
-5.645204897091825,
-1.9845082547025434,
-4.679847648838674
]
] | false | null | null | null | null | null | 5.661575 | 2.826723 | null | CO_1252821552759566684715571 | 12528215527595666847155719131984704449168964013539689214539367027910164810952957286859166398606993883962316422494923342502335661516967967829328276701408208 | 9953355703900481617763089032539653254354570024260526662049152658160194894506249318165485127894477451762031345541435713865610756497864193909993549891334864 | [
[
5.60504,
0,
0
],
[
0,
5.58522,
0
],
[
-2.7357474624601843,
0,
7.282197044576771
]
] | [
[
1.75435,
5.62308,
6.44189
],
[
1.14543,
0.0207126,
0.905971
],
[
-0.319722,
2.70679,
4.51357
],
[
3.09308,
2.82785,
2.66309
],
[
0.733386,
5.73043,
5.84622
],
[
2.06045,
-0.116912,
1.57261
],
[
0.499483,
2.6798... | [
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_train_FPS_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_1000660410455292777466889 | 10006604104552927774668890387969433663542759800848721136142619209711322143757107155930628350417156438310390436653170816387194675281680491007583800136153517 | 2025-04-16T16:07:30 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.27446 | [
[
-0.07136794,
0.00611871,
0.68587159
],
[
-1.44867499,
0.14137087,
-0.24507816
],
[
2.07517285,
0.27891723,
1.49304633
],
[
-3.00923261,
-0.68872218,
-2.58741701
],
[
0.24294749,
0.01637099,
0.33466108
],
[
1.4247051,
-0.656116... | [
[
-1.22574638181598,
-3.5702749627166144,
-2.50852717102929
],
[
-3.5702749627166144,
-3.2260950094261505,
-1.0712206344384383
],
[
-2.50852717102929,
-1.0712206344384383,
-2.9089521281544912
]
] | false | null | null | null | null | null | 6.108025 | 2.134011 | null | CO_1231350757582147730478924 | 12313507575821477304789245158651686043241561697811003412243932232111897864964184387653922596817787872088572569374642348319517428009273101991436509149632474 | 9587534770713064998572727695332288362496714327768756992621766150303818334421802445833339719667717718130442454177797137648968830414593068615238567809584607 | [
[
5.49615,
0,
0
],
[
0,
5.47672,
0
],
[
-2.682601842322305,
0,
7.140730449720741
]
] | [
[
1.82483,
5.36911,
6.11355
],
[
1.14558,
0.0280715,
0.802018
],
[
-0.250518,
3.23849,
4.27151
],
[
2.96558,
2.43045,
3.01557
],
[
1.02029,
5.30889,
5.36705
],
[
1.70667,
0.16206,
1.70934
],
[
0.742092,
3.5864,
... | [
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_train_FPS_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_1000747208560092191552998 | 10007472085600921915529980052295442452287967393780127184393351480006942062327228872267567266445441504735552518714061283730165651695636343949533608485986762 | 2025-04-16T17:02:50 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.231111 | [
[
-1.08324756,
0.25230065,
-2.76434985
],
[
0.17228892,
-1.05221356,
1.69112214
],
[
-0.987603,
1.75393061,
-0.55219809
],
[
-0.47793972,
-1.94395629,
-0.54030416
],
[
1.2703319,
0.71003354,
2.38536628
],
[
1.20294789,
0.3278466... | [
[
1.3067044348460175,
-1.3061064007797265,
-1.0796508343441698
],
[
-1.3061064007797265,
2.3781821369508758,
-2.9507000830802066
],
[
-1.0796508343441698,
-2.9507000830802066,
-0.9363220031230735
]
] | false | null | null | null | null | null | 5.034375 | 1.953397 | null | CO_7089675276248584110781524 | 7089675276248584110781524778987378367472206299395685802470329663702517146182788902196748502692008978811302895463618844339883385799438578056808917055506861 | 3604633269903790581140806570860222405636793681274165684559023848775539328560937418345733632038513211952871035190392946021480035301963810988471434735730152 | [
[
5.5146,
0,
0
],
[
0,
5.4951,
0
],
[
-2.691604806030151,
0,
7.164695145514245
]
] | [
[
1.59383,
5.39367,
6.41367
],
[
1.15675,
0.256421,
0.532023
],
[
-0.0619141,
3.16079,
4.19659
],
[
2.95663,
2.32124,
3.15248
],
[
0.752259,
5.25229,
5.5767
],
[
2.08085,
0.381197,
1.01947
],
[
0.781938,
3.54098,... | [
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_train_FPS_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_1000742617564568995861768 | 10007426175645689958617689628777225264584633413198191694594547413864344346667516919431471173501598614514635952136333454161046002303981868334584628506870712 | 2025-04-16T18:57:59 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,092.960036 | [
[
0.70916014,
1.3137437,
1.55881441
],
[
4.81670569,
2.09424658,
-0.12752702
],
[
0.24329021,
0.27179425,
0.73958659
],
[
-3.31435633,
-3.50574855,
-0.47625899
],
[
1.54268099,
1.89420414,
-1.37659229
],
[
1.33362759,
-1.9071545... | [
[
4.791849593117434,
5.203108849433956,
-1.0514075481805778
],
[
5.203108849433956,
12.222098158940165,
7.83368607452162
],
[
-1.0514075481805778,
7.83368607452162,
5.767509690685159
]
] | false | null | null | null | null | null | 9.391203 | 3.413486 | null | CO_4951936996642928978777036 | 4951936996642928978777036837879659832761512541178586474914947294948861839559175326651928322994744497245146037598396498124516395721461614810873748822259724 | 9989058119650579509632348514703725230190129337191942182106086892719942518578419690835432973599878870367666093809384850730470640943343772003854927249218517 | [
[
7.287,
0,
0
],
[
0,
9.2,
0
],
[
0,
0,
6.688
]
] | [
[
7.06214,
-2.97879,
-3.12106
],
[
-0.305028,
7.54382,
5.88083
],
[
3.96202,
12.5027,
5.63817
],
[
3.44559,
0.625004,
4.81865
],
[
0.140632,
2.31584,
2.4969
],
[
7.31899,
3.10274,
-0.354353
],
[
4.52006,
7.84857,... | [
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_train_FPS_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_1000793054476633905302944 | 10007930544766339053029447257443285298790245041480907868157802198448011381000022601456563371988241129624037944886954102512747644966397298391770170111027238 | 2025-04-16T21:44:51 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.291437 | [
[
-3.34794112,
1.96856099,
-0.58389852
],
[
1.37045069,
-0.70632884,
-0.03273555
],
[
3.72238516,
0.62187167,
-0.08900571
],
[
-0.67539383,
-0.49424592,
1.54320395
],
[
0.61497571,
2.87229483,
-3.31847164
],
[
0.66355261,
-1.019... | [
[
7.339804258139183,
1.7432109617766067,
1.9492412521073956
],
[
1.7432109617766067,
2.2299749071097144,
7.073375502754818
],
[
1.9492412521073956,
7.073375502754818,
-4.958833188395525
]
] | false | null | null | null | null | null | 4.575236 | 2.555269 | null | CO_5628035563300653482050903 | 5628035563300653482050903154197687952481614205268458905615546158251674130159448309847193285348899427909114158411308292750245869390080342110909184193252547 | 1540752063595823918077576902567888905739308103503476589553833473019939671718709579731301484949194690400074750415094490105386846538356741223733863815755674 | [
[
5.48788,
0,
0
],
[
0,
6.48733,
0
],
[
-1.4739169131684875,
0,
6.0780516333094665
]
] | [
[
1.14506,
2.5516,
0.270612
],
[
2.77407,
4.06013,
5.98641
],
[
0.769985,
5.81495,
2.98189
],
[
3.26298,
0.628696,
2.8995
],
[
0.141651,
2.52792,
1.30575
],
[
3.70777,
4.01462,
4.95085
],
[
1.64333,
5.7728,
1... | [
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_train_FPS_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_1000728777092426090800427 | 1000728777092426090800427955196213682899755785996749397295104068002700389097668539821927371477594948664869482787833463609792491425610903655283116851954771 | 2025-04-16T15:43:58 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.953867 | [
[
-0.13359714,
-4.45667861,
5.19745125
],
[
2.41838131,
-0.04567566,
-2.22253877
],
[
-3.41758976,
-1.15401386,
2.18670709
],
[
-3.70814175,
-2.76245855,
-1.33034661
],
[
-0.18995806,
0.79353015,
0.97606594
],
[
-1.28724231,
0.7... | [
[
-2.1835861957448297,
1.9887568149885735,
2.890070305403029
],
[
1.9887568149885735,
-0.6573215556355926,
-3.414066251569906
],
[
2.890070305403029,
-3.414066251569906,
-5.1088593176084895
]
] | false | null | null | null | null | null | 6.847871 | 2.466831 | null | CO_1090363185035787044648614 | 10903631850357870446486141590551705961153776230640655825503125808391913872612242112007424251850587792239875276761668506929690112446727758556773569243547563 | 9875608086273086128740906345643754463691333098590566273495851936449607109436331437280729673304411747289058228995825232717504198196669882507558574861507366 | [
[
5.5063,
0,
0
],
[
0,
6.5091,
0
],
[
-1.2573385981346874,
0,
6.147945566580815
]
] | [
[
1.23001,
2.62849,
-0.054076
],
[
3.02424,
4.03721,
6.12176
],
[
1.04324,
5.59186,
3.06394
],
[
3.25795,
0.763768,
3.1136
],
[
0.317477,
2.4908,
1.04045
],
[
3.98416,
4.14159,
4.99906
],
[
1.88182,
5.56563,
... | [
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_train_FPS_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_1000743440005312812454518 | 10007434400053128124545183341163095432103340392322184826897262775439843972703802366163491623305601912066868168588545004946719279046014128987305259691609058 | 2025-04-16T20:04:36 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.703563 | [
[
-1.86542629,
3.02294405,
-3.57797061
],
[
-0.78616342,
-2.2858756,
1.64596455
],
[
0.38048484,
-0.77687685,
-4.26927134
],
[
1.02512261,
2.09207246,
1.44211533
],
[
1.3678873,
-1.04398654,
-0.36540378
],
[
0.39233481,
1.248148... | [
[
-0.6700283499984264,
-0.021941498423235308,
2.5080351669892584
],
[
-0.021941498423235308,
-0.6263485151743932,
3.8822230867555887
],
[
2.5080351669892584,
3.8822230867555887,
-4.47403405811563
]
] | false | null | null | null | null | null | 10.993069 | 2.770588 | null | CO_9904589329407831499297040 | 9904589329407831499297040110236643192126140421159515727137359224287538371646433419774370188261157869266242249801203868364626543719860414505987184058044541 | 12730743895521374461982316746482529904754261067261484652268302076107092478690463584181692400548067254271383802284016347248048345894708821369543744157829692 | [
[
5.5063,
0,
0
],
[
0.5106981000021159,
6.489034617002304,
0
],
[
-0.9220576861664785,
-0.42130143697378497,
6.192773995761926
]
] | [
[
1.43778,
2.45675,
0.293523
],
[
3.72842,
3.68407,
6.021
],
[
1.61095,
5.6202,
3.19173
],
[
3.54798,
0.367665,
3.04849
],
[
0.423909,
2.59714,
1.2335
],
[
4.60671,
3.48547,
4.93269
],
[
2.30088,
5.75144,
1.8... | [
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_train_FPS_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_1000769004969010262604995 | 10007690049690102626049950121580805742616351706237443924855165414290763890625302932863602079892517216832253538745749104171910769982257907400460551610829806 | 2025-04-16T16:08:09 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.71467 | [
[
-0.56153711,
-0.29704994,
-1.73544
],
[
-2.71546982,
2.37764216,
1.61154647
],
[
-2.86274215,
-0.54759376,
1.8738068
],
[
2.31781026,
-1.35012483,
2.09404449
],
[
1.53560068,
-0.18047043,
0.3491616
],
[
0.44061577,
0.5020487,
... | [
[
-9.009253666340639,
8.026882910279658,
-0.9920802344639084
],
[
8.026882910279658,
-8.143587033044268,
1.6481363634147101
],
[
-0.9920802344639084,
1.6481363634147101,
-2.8905688351305927
]
] | false | null | null | null | null | null | 3.952726 | 2.270161 | null | CO_6072242023532222236032455 | 6072242023532222236032455097055730563528046360200190851572758413780252062135312497095243882932565738917936159202156713623832758384111406791000239401244084 | 8840018219934161588342864518747134991539981071066098404987351776648032821981530351480279157617923671488453609547295262520387661429376260914631426007228495 | [
[
5.5146,
0,
0
],
[
-0.43114057693408037,
5.478160440596912,
0
],
[
-3.369457435665258,
0.33716933209314254,
6.863721030952231
]
] | [
[
0.578174,
5.81337,
6.07737
],
[
1.11521,
-0.102507,
0.84813
],
[
-0.7119,
2.71185,
4.21757
],
[
2.53673,
3.12571,
2.569
],
[
-0.392849,
5.7918,
5.48042
],
[
1.82424,
-0.334433,
1.61883
],
[
-0.0177022,
2.53223,... | [
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_train_FPS_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_1000719067676509868110549 | 10007190676765098681105491025026118168220443146197622200089648768185604460601639785007091283721935591502287320230940695181200619668544870711047283407720274 | 2025-04-16T20:58:52 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,049.784298 | [
[
4.92844793,
-1.23584619,
-5.75701941
],
[
-2.15054168,
0.4438132,
2.17887602
],
[
-2.82290392,
0.10244539,
2.68113015
],
[
-1.74982585,
-2.81606915,
-0.79510727
],
[
-1.67320514,
0.65488027,
2.07608199
],
[
-0.40147765,
1.0945... | [
[
14.395275330870861,
-9.223885864819136,
4.496765676501296
],
[
-9.223885864819136,
4.98718508428957,
-4.35059058645778
],
[
4.496765676501296,
-4.35059058645778,
-5.400555562502062
]
] | false | null | null | null | null | null | 9.576768 | 3.941764 | null | CO_1251629639649450372854584 | 12516296396494503728545848644045714381720832173815910130891348844046325937140802990898368280658932176814434991004622237073291072876856437935914173200599807 | 5950353796682271966114666292759883957000470339999436479961807709261806490589676564781324743382127854236875363719110040741446875613648798527710563678263019 | [
[
5.5063,
0,
0
],
[
1.0182475763933672,
6.428962177767811,
0
],
[
-1.4788635836524346,
0.23422898101312897,
6.093950633653035
]
] | [
[
3.28353,
-0.310277,
1.16876
],
[
4.53534,
3.74959,
1.70751
],
[
1.18862,
3.29739,
4.38337
],
[
2.5273,
1.90045,
4.67985
],
[
2.52969,
5.10946,
0.917083
],
[
4.56772,
4.44245,
3.96081
],
[
0.773054,
2.43731,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_train_FPS_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_1000804442074727331081485 | 10008044420747273310814854942454665968195162477016103193150410075238817033910700980980065583241760541715679817603704791685306105063966086680003934405079615 | 2025-04-16T20:28:37 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.35129 | [
[
0.35489979,
-0.52727329,
0.53318195
],
[
0.40619537,
-0.31593522,
-1.6206924
],
[
1.11962509,
-2.27772623,
-1.47114644
],
[
-1.81892993,
-0.85535466,
-0.79578604
],
[
0.01864745,
-1.43449638,
0.58915385
],
[
0.38662438,
-0.136... | [
[
-1.8245981235099658,
2.676050159544958,
1.1234859840786229
],
[
2.676050159544958,
-1.7636495167787567,
1.0245460791516268
],
[
1.1234859840786229,
1.0245460791516268,
-7.4296351605344
]
] | false | null | null | null | null | null | 6.189203 | 2.136136 | null | CO_5868044037307503762188829 | 5868044037307503762188829649183854884890881199391941185268594964624714875789639159783172818859036003770057631297727622687498829791857749631966910414483604 | 12225058188233857002048904439386025702522599671943093395580345909619560759751265374979536964664413014768506904124476759364279243624560389925567105049990854 | [
[
5.5063,
0,
0
],
[
-0.5106981000021151,
6.489034617002304,
0
],
[
-0.9220576861664785,
0.42130143697378586,
6.192773995761926
]
] | [
[
0.935549,
2.59243,
-0.124466
],
[
3.0943,
4.33436,
6.41663
],
[
0.538615,
6.06134,
2.90767
],
[
3.56123,
0.828962,
3.18954
],
[
0.320862,
2.67803,
1.14381
],
[
3.69868,
4.2974,
5.13651
],
[
1.54637,
5.98887,
... | [
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_train_FPS_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_1000891237328820282805510 | 1000891237328820282805510562008513054853175775420005344638914026483414257044361386736253786620048532931305784208083310750677657462593786612825127950128273 | 2025-04-16T17:54:59 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,104.368949 | [
[
0.35673735,
-0.07087351,
-0.55771825
],
[
-0.00457682,
-0.73160974,
-0.07404009
],
[
1.8850073,
-1.9298165,
1.17141252
],
[
-3.23809995,
-2.88843288,
1.5813108
],
[
-2.65143287,
0.15342113,
2.24173669
],
[
-2.2169569,
1.436170... | [
[
13.06241446112266,
8.601393141283475,
-1.251758707667363
],
[
8.601393141283475,
5.881605349102873,
0.35741941621329637
],
[
-1.251758707667363,
0.35741941621329637,
1.4684244599736536
]
] | false | null | null | null | null | null | 6.874759 | 2.408334 | null | CO_9202914174447067474403425 | 9202914174447067474403425214115514147109482428828264999958061280243516485424949799525263491565844035831143664239484055730456658314096174053512105595199832 | 3874301602030267342887321824403855911451927473948677530037032801733472713471052794345925444721418530384037931035796318579016949685872857036448756966124509 | [
[
10.1231,
0,
0
],
[
-0.47903985487592965,
6.086778472840986,
0
],
[
-0.8931330276769068,
-0.6269718765821849,
6.98861878705998
]
] | [
[
3.36127,
3.13057,
4.39829
],
[
5.51272,
2.26914,
2.854
],
[
5.13139,
0.102165,
6.4529
],
[
3.64546,
5.41938,
0.818725
],
[
4.73456,
3.06561,
4.92955
],
[
4.28412,
2.23384,
2.29807
],
[
3.82741,
0.0892811,
6... | [
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_train_FPS_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_1001670769014120255707384 | 10016707690141202557073848421533957168917556076146168003638158693151629614711026113296514447837824897789890644052935602740542627307172945380819492535219663 | 2025-04-16T21:30:02 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,051.430356 | [
[
-1.68057804,
-2.84343161,
0.83351236
],
[
0.25209085,
0.24636783,
-0.14262146
],
[
-0.88810256,
1.59734754,
0.31016695
],
[
0.00989232,
-0.66808135,
-0.18059898
],
[
2.59909753,
0.72251265,
1.70633613
],
[
2.72768488,
-0.37432... | [
[
3.8645855109125202,
-2.4737771810145333,
0.31097004975210113
],
[
-2.4737771810145333,
-5.212191961415417,
-0.8502630756309126
],
[
0.31097004975210113,
-0.8502630756309126,
-0.811235290863367
]
] | false | null | null | null | null | null | 8.126705 | 2.943424 | null | CO_1066006670941834103665020 | 10660066709418341036650202724718945600772202228822652149933750832312317306856121000284844881533502597249981312061268533143104412345837094285291603401617193 | 5037974140729814211682869795097406038149057663214549891463411794467933364402267829135345792131320139474803178412318901219711327327390863892342494744946796 | [
[
5.522,
0,
0
],
[
0,
5.4396,
0
],
[
-1.2656838778663473,
0,
7.567485386924061
]
] | [
[
2.95168,
1.11004,
3.77906
],
[
0.480602,
3.50495,
7.31044
],
[
4.10556,
1.76285,
0.251519
],
[
2.18956,
5.3829,
6.44914
],
[
2.48131,
-0.223296,
1.0449
],
[
1.17367,
2.83595,
5.03855
],
[
2.53454,
2.87012,
... | [
true,
true,
true
] | C12H12 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"benzene_train_FPS_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_1001652126141920722924609 | 10016521261419207229246094259527045330151833400190517121998252570685987357363616934150511777099758559748338383069720401145412819185686903350834918344603802 | 2025-04-16T17:32:26 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -2,052.805705 | [
[
-1.62329358,
-1.04833428,
-0.70850297
],
[
1.15092416,
1.08320205,
1.61439731
],
[
0.48503571,
-3.0920561,
2.90618044
],
[
1.08233225,
0.89107913,
0.6173185
],
[
0.43685193,
0.37781398,
-0.04652233
],
[
-0.30946606,
1.06505751... | [
[
-0.2340306646085774,
0.9265541133736521,
0.9183809811343407
],
[
0.9265541133736521,
2.2195037646949753,
0.7405655187571253
],
[
0.9183809811343407,
0.7405655187571253,
2.8861124039207695
]
] | false | null | null | null | null | null | 5.32781 | 1.977058 | null | CO_5006452183649872056479409 | 5006452183649872056479409933604320189150567173963806288571130750166705940913041394420774126587750404478923915953042275600680393037705812540605998867371421 | 9765647710882043308192197869397757972014513310822671659358697919959015685041684467904586024568735245708979296867414990165805274340797072536785740340085212 | [
[
5.5146,
0,
0
],
[
0,
5.4951,
0
],
[
-2.691604806030151,
0,
7.164695145514245
]
] | [
[
1.61855,
5.27076,
6.46582
],
[
1.09953,
0.0156645,
0.728979
],
[
-0.183507,
2.79444,
4.37462
],
[
3.0554,
2.87047,
2.78546
],
[
0.636911,
5.01992,
6.03447
],
[
1.9729,
-0.122035,
1.39478
],
[
0.545641,
2.50832,... | [
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_train_FPS_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_1001884116557869599350659 | 10018841165578695993506594552867165621875266946487217464132890140300777631045515491268604548191951564120940752857869740390471500619619847687619511736901422 | 2025-04-16T19:57:30 | DS_3qi25f3sxkwr_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -4,104.777159 | [
[
-0.06160648,
-0.60647924,
-0.55514406
],
[
1.63950157,
-1.06754531,
0.36876472
],
[
1.46376094,
-1.96274155,
1.24242513
],
[
-2.70594645,
-2.95242123,
1.38048391
],
[
-2.58328781,
1.37416414,
1.83142061
],
[
-2.64562423,
1.574... | [
[
15.66243871143851,
7.421879166687915,
-0.25882404948479765
],
[
7.421879166687915,
3.4065226820652987,
-0.36354824181480044
],
[
-0.25882404948479765,
-0.36354824181480044,
1.4971975785582143
]
] | false | null | null | null | null | null | 7.049409 | 2.483659 | null | CO_2457264587416673897220079 | 2457264587416673897220079575528155021388166690228682039898429216286187494080392487930139227773146451381411515049718319011927551121608668397023311832642921 | 8789345656101663142714287519703114763458193437156905246566288362468606377749025533628324155063846200543838232529914039792807325520107242487904185542166119 | [
[
10.1231,
0,
0
],
[
0,
6.1056,
0
],
[
-0.8931330276769068,
0,
7.016686275220852
]
] | [
[
3.72391,
3.80663,
4.26987
],
[
5.68321,
2.25669,
3.06286
],
[
5.05945,
0.892518,
6.57448
],
[
4.10444,
5.31795,
0.631757
],
[
5.10982,
3.82773,
4.72019
],
[
4.44392,
2.14555,
2.57859
],
[
3.78748,
0.810615,
... | [
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_train_FPS_QE_PBE_TS"
] | null | data/MD/0770/MD_6128271349992784112950770.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"} |
End of preview. Expand in Data Studio
Cite this dataset
Kapil, V., and Engel, E. A. DFT polymorphs PNAS 2022 PBE TS benzene train. ColabFit, 2023. https://doi.org/10.60732/6b905ba8
Cite this dataset
Kapil, V., and Engel, E. A. DFT polymorphs PNAS 2022 PBE TS benzene train. ColabFit, 2023. https://doi.org/10.60732/6b905ba8This 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_3qi25f3sxkwr_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 train
Description
Benzene training 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
54990
Number of atoms
1601760
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