DFT-Polymorphs -- ColabFit
Collection
Datasets from DFT-Polymorphs in ColabFit format
•
18 items
•
Updated
Dataset Viewer
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_4912493780877730121538583
|
4912493780877730121538583087189630817901197339073729797638582048555035037204998460712420091191447420047889258330005822035704947190647484268372523447870770
| 2025-04-16T16:33:01
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,628.073983
|
[
[
-0.57482711,
-2.14680529,
-2.29752795
],
[
0.30674588,
2.27732379,
3.44923591
],
[
2.76207394,
3.73636929,
0.01095856
],
[
2.37557942,
1.23415866,
0.79709484
],
[
2.3754363,
1.36577343,
2.4314491
],
[
0.40036612,
-0.8086079,
-0.79976191
],
[
-2.47390356,
-0.19886764,
-0.44899823
],
[
-0.08488898,
0.06471392,
-0.24308076
],
[
-1.94675416,
2.26916447,
2.12751367
],
[
1.63358577,
1.79152444,
0.14568415
],
[
-1.11282739,
-3.00332186,
1.76478865
],
[
0.67614536,
-1.48397732,
1.37028487
],
[
0.10773623,
-0.50333289,
-0.7593892
],
[
0.01325124,
-0.17695077,
0.70309338
],
[
0.13977082,
0.98677042,
-1.18033694
],
[
-1.19583453,
2.26147727,
-1.71763493
],
[
-1.81866185,
-3.01961745,
-3.35350792
],
[
0.19835977,
-2.27740868,
-0.34796816
],
[
1.6699002,
-2.47268194,
-1.1061838
],
[
-2.77590808,
-1.31009163,
1.03690359
],
[
-0.94680145,
1.01227119,
0.1450049
],
[
0.13091352,
0.09350012,
-1.27538302
],
[
-1.58100175,
-0.97396992,
0.56394944
],
[
1.72154427,
1.2825863,
-1.01618825
]
] |
[] | null | null | null | null | null | null | 4.865351
| 2.549425
| null |
CO_1326067994964861996302469
|
13260679949648619963024693753637293437177822784441464436873300933646656993095519675779318132687562398012069627514375577740017255061041227013860736901634995
|
4163628052714903559541899517500956483619049519639692302358823610931363253520648696008558508036932181546537297575610320921593756934344799512005880580009920
|
[
[
5.69261,
0,
0
],
[
0,
5.67248,
0
],
[
-2.778490439376264,
0,
7.395973182340151
]
] |
[
[
2.02616,
5.44163,
6.43086
],
[
0.987072,
0.285882,
0.845276
],
[
-0.201603,
3.01006,
4.26304
],
[
2.94675,
2.49968,
3.14898
],
[
1.1475,
5.08749,
5.62318
],
[
1.62056,
0.571739,
1.70558
],
[
0.911437,
3.15327,
4.61368
],
[
1.96425,
2.31846,
2.75562
],
[
3.21999,
4.62423,
6.40092
],
[
-0.187131,
1.00102,
0.926604
],
[
-0.822453,
1.84978,
4.4799
],
[
3.62747,
3.7404,
2.96039
],
[
3.2714,
3.71179,
5.8673
],
[
-0.289297,
1.87646,
1.54662
],
[
-0.479979,
1.07381,
5.22837
],
[
3.21103,
4.3502,
2.26337
],
[
4.60815,
0.817985,
-0.0239081
],
[
-1.53956,
4.95155,
7.39974
],
[
-0.863453,
4.10995,
3.58673
],
[
3.61155,
1.5887,
3.95179
],
[
3.64495,
1.23847,
-0.0610123
],
[
-0.765404,
4.28304,
7.80261
],
[
-0.196883,
4.97959,
3.27627
],
[
2.96416,
0.713491,
4.36297
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/0770/MD_6128271349992784112950770.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
|
PO_1012269063898526948748097
|
10122690638985269487480979391412388560925307108660469456441965121281867660784919958106568032825550685227970821245111400176557244111075762093066457209064221
| 2025-04-16T17:06:23
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,626.738613
|
[
[
-5.90549714,
4.97304676,
-1.46664407
],
[
0.74467423,
-1.84748403,
2.90401302
],
[
7.72527669,
4.31552347,
-2.10031347
],
[
3.77469613,
-0.31984439,
-0.93062085
],
[
-0.12516335,
1.3861074,
-4.0784944
],
[
-1.85875492,
2.41109127,
-0.64774481
],
[
-2.74037113,
-0.65112324,
3.93038619
],
[
-3.47433819,
-1.96474636,
-2.7187385
],
[
6.20421819,
-4.17825422,
-1.14760986
],
[
-2.17094209,
1.3856014,
-3.11563397
],
[
-0.60840611,
-1.60188083,
0.97949
],
[
3.7284613,
3.41943773,
-1.42880717
],
[
2.2369277,
-1.40222342,
0.0555597
],
[
1.56364281,
0.21101162,
0.07977965
],
[
-6.10987044,
-3.29379166,
0.59319647
],
[
-3.37315802,
-0.32973327,
0.22305091
],
[
1.71496864,
-3.34207999,
4.91231752
],
[
-0.21607273,
-1.35182871,
0.94074302
],
[
-0.4127869,
-0.84219638,
-2.04346756
],
[
1.9997594,
2.27618082,
2.80934506
],
[
-2.11093425,
0.95365056,
1.94097752
],
[
-0.26798972,
0.61853675,
-0.34414059
],
[
0.61731903,
0.21715579,
-0.92632717
],
[
-0.93565913,
-1.04215709,
1.57968337
]
] |
[] | null | null | null | null | null | null | 9.094776
| 4.005669
| null |
CO_1382005663669797711699712
|
1382005663669797711699712990896118117940062342990674728517972741158595447074582122040940638462670935087234187960476712648704057922402930907488997271302646
|
9897233497826511886593083200393153874369444769851236469827774341454523419827661533404726310857117492842093161911612303733402994296094578910402877455280843
|
[
[
5.55178,
0,
0
],
[
0,
6.56287,
0
],
[
-1.4910782540279932,
0,
6.1488205585514395
]
] |
[
[
1.38584,
2.57225,
0.0365729
],
[
2.81827,
3.94493,
6.21157
],
[
0.667172,
5.89244,
3.13176
],
[
3.16142,
0.541746,
2.92019
],
[
0.582111,
2.64642,
1.16925
],
[
3.68752,
4.07446,
5.1258
],
[
1.43202,
5.78054,
1.89075
],
[
2.47177,
0.722742,
4.07397
],
[
-0.679029,
3.45851,
5.13235
],
[
4.89785,
3.23975,
1.24773
],
[
1.15363,
6.74919,
4.10166
],
[
2.64003,
-0.257077,
1.84716
],
[
2.15898,
1.97242,
-0.231579
],
[
1.71956,
4.17646,
6.18718
],
[
-0.155231,
5.42435,
3.18035
],
[
4.3427,
0.826787,
2.82796
],
[
0.785692,
2.09582,
1.93354
],
[
3.48161,
4.80664,
4.28211
],
[
0.974278,
5.11306,
1.2505
],
[
2.58239,
1.28255,
4.89406
],
[
0.0544097,
3.3591,
4.17973
],
[
4.34049,
2.96923,
2.14529
],
[
0.547682,
6.80003,
5.04181
],
[
3.24831,
-0.105269,
0.879807
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/0770/MD_6128271349992784112950770.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
|
PO_1011313188628377158072735
|
10113131886283771580727358007489164696951090664215979930308532876683239088557404567453112503718988863427830740760829640300424192918534181940020270165001038
| 2025-04-16T15:41:55
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -25,256.059488
|
[
[
-1.75994887,
3.98706591,
-0.17532778
],
[
2.57634439,
-2.7506067,
1.23762668
],
[
-1.83643552,
5.69299969,
-1.70504974
],
[
-0.76618163,
0.63221582,
0.92626891
],
[
-0.05620929,
3.00196485,
-0.22671946
],
[
-0.07076043,
0.7862585,
-0.51554724
],
[
-2.63148563,
0.67346651,
3.58552879
],
[
0.08638296,
-5.4252056,
-1.65445594
],
[
1.01102723,
-3.36993428,
-0.85382637
],
[
-0.78977727,
2.22613714,
0.50204489
],
[
0.46708796,
-2.19349928,
0.5823219
],
[
0.13594057,
-0.41537558,
0.41428695
],
[
0.03286377,
-0.59778937,
-0.49400812
],
[
0.17051825,
-1.14098163,
1.00631592
],
[
0.96436892,
2.28618205,
-1.03510432
],
[
0.77533026,
3.05534403,
0.15047094
],
[
0.74727981,
-1.43634124,
1.31094567
],
[
-1.81301557,
0.42446583,
-2.65746699
],
[
1.97815918,
-1.8770736,
-0.4980741
],
[
-2.29299325,
1.41473002,
0.34958747
],
[
0.96204513,
-5.76222837,
4.49517546
],
[
0.97911858,
-1.95726517,
2.17329743
],
[
1.44929409,
0.46835908,
0.05703414
],
[
-2.67139229,
0.60014632,
3.80756109
],
[
-0.40859316,
0.73635428,
-0.09400436
],
[
0.61438148,
1.73114638,
1.52410074
],
[
-0.79748447,
-0.31686179,
0.72013172
],
[
0.48957161,
-0.54666642,
0.38382492
],
[
-0.75872656,
2.18368403,
-2.05364124
],
[
-0.37288685,
0.74222544,
-1.34804499
],
[
0.9318295,
-1.46011476,
-2.03142531
],
[
1.56882364,
-1.78173712,
-2.26350998
],
[
-1.03645308,
-0.73671108,
-1.30714449
],
[
-1.36494205,
-2.00905528,
-0.46703282
],
[
2.04939812,
-0.97247097,
-1.50662892
],
[
1.22586109,
-2.79950481,
1.5939731
],
[
-2.27866107,
2.72755532,
-5.48337391
],
[
1.31604678,
-1.42417486,
0.44387295
],
[
-2.71071411,
2.64655622,
1.86875728
],
[
3.03429232,
0.66062016,
-3.74973713
],
[
0.76805321,
0.17372295,
0.40746406
],
[
0.88593995,
0.86288291,
0.53770217
],
[
-0.57855953,
1.49592441,
0.08753578
],
[
0.08395378,
-0.10547667,
-0.28437879
],
[
1.95549061,
0.5203789,
2.71445073
],
[
-1.6097843,
0.80440064,
-1.19784515
],
[
0.58714468,
-1.39366233,
-0.23763454
],
[
-1.24154291,
-0.06205047,
0.95970203
]
] |
[] | null | null | null | null | null | null | 7.371256
| 2.735848
| null |
CO_1248729511830506065773882
|
12487295118305060657738829612051922687071466106583837857856503081472094310721545609283213439718616135725182266189284522421375275718029544989030172524764838
|
5749258447848845465244502352557162749179493266556708025740422918480852467197111820133609535099145056515792595287955202179598195374569566691066054463383456
|
[
[
7.16347,
0,
0
],
[
0,
9.04404,
0
],
[
0,
0,
6.57463
]
] |
[
[
6.94685,
1.36578,
0.157264
],
[
0.537957,
7.76913,
6.43822
],
[
4.28867,
7.71702,
3.07666
],
[
3.16921,
1.25488,
3.02887
],
[
0.388167,
5.81522,
3.42312
],
[
6.60986,
3.19125,
3.46538
],
[
3.1214,
3.06899,
6.53503
],
[
3.7073,
5.92493,
0.25784
],
[
6.57764,
2.52918,
0.387256
],
[
0.885998,
6.66231,
6.3008
],
[
4.68447,
6.78857,
2.89147
],
[
2.77167,
2.2718,
2.9361
],
[
0.717509,
6.86588,
3.54748
],
[
6.20568,
2.24003,
3.21446
],
[
2.8725,
1.93275,
6.62077
],
[
3.99746,
6.83142,
0.600124
],
[
0.847695,
0.886988,
0.86621
],
[
6.69046,
8.23793,
5.70304
],
[
3.21224,
8.12334,
3.8999
],
[
4.25083,
0.95314,
2.17887
],
[
6.61408,
5.50478,
2.43891
],
[
0.347701,
3.6552,
4.39667
],
[
3.96525,
3.7808,
5.72459
],
[
2.78395,
5.25302,
1.02765
],
[
1.39708,
1.38492,
1.6452
],
[
6.21287,
7.51528,
4.92554
],
[
2.92375,
7.3407,
4.55976
],
[
4.47543,
1.74271,
1.4547
],
[
6.03553,
6.04469,
1.81081
],
[
0.715669,
2.98178,
5.2287
],
[
4.60995,
3.24645,
5.1296
],
[
2.22523,
5.9009,
1.90177
],
[
1.20171,
8.59814,
0.786809
],
[
6.31053,
0.563992,
5.80637
],
[
2.60169,
0.327057,
3.9283
],
[
4.70986,
8.73516,
2.12702
],
[
6.16262,
4.11574,
2.59351
],
[
0.828184,
4.94529,
4.40278
],
[
4.38607,
5.10977,
5.84415
],
[
2.45179,
3.87293,
1.0009
],
[
1.89752,
8.12342,
1.43656
],
[
5.3716,
0.730595,
5.23301
],
[
1.76802,
0.252104,
4.59707
],
[
5.51926,
8.49372,
1.45845
],
[
5.37464,
3.82084,
1.68517
],
[
1.71124,
5.04096,
5.12599
],
[
4.96421,
5.76682,
5.18945
],
[
1.87778,
3.37074,
1.71187
]
] |
[
true,
true,
true
] |
C24H24
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 48
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/9662/MD_8722039970351817256879662.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "2x3x3"}, "hash": "8722039970351817256879662738631659993212395373612882128442077748034676800707913967084172404101594382041547921188924448225831010954248762267687827140449371", "id": "MD_8722039970351817256879662"}
|
PO_1053608412975561145445130
|
10536084129755611454451302938603798164317496673363406085914059326947964751004652849874570229103327452158281016124459830609167952081457987627046599062630101
| 2025-04-16T20:52:54
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,627.504535
|
[
[
0.24317518,
-0.77706816,
1.30325859
],
[
6.57271066,
-5.39701118,
-0.54703954
],
[
3.40619935,
0.69735142,
0.66832392
],
[
-1.87738831,
2.2937888,
-3.05543639
],
[
-0.05949871,
0.37032654,
0.66304283
],
[
-4.27564298,
1.3987196,
-1.44700821
],
[
-1.01759516,
0.68115983,
-0.72511732
],
[
1.95017912,
0.04054693,
1.90911831
],
[
1.65572028,
2.04171202,
1.1487038
],
[
0.64527402,
2.30514825,
3.15727492
],
[
-3.35062038,
-2.59719702,
-1.60615398
],
[
0.39361095,
0.04203759,
0.25280261
],
[
-0.47352786,
-1.02324648,
-0.93369439
],
[
-0.06658851,
-1.22285637,
-0.91913533
],
[
-0.07921873,
0.14638464,
0.88933564
],
[
0.22564527,
-2.14944732,
2.43299295
],
[
0.82793917,
-3.0203663,
-3.42585661
],
[
-2.45540924,
1.98144277,
0.56006785
],
[
-2.64754225,
-0.58483113,
-1.98851739
],
[
-0.46301236,
-2.78322793,
1.41323139
],
[
-2.40015363,
2.50298422,
-0.04526783
],
[
-0.40490793,
0.93091574,
0.75823662
],
[
2.14842867,
2.56258438,
-0.09986417
],
[
1.50222339,
1.56014916,
-0.36329827
]
] |
[] | null | null | null | null | null | null | 8.522177
| 2.963554
| null |
CO_2616605962061989021924804
|
2616605962061989021924804778243152168425885503470076902821517352716753257431743232431160446250298034429399576847784688114809682301872720385829602473500280
|
9047327498864704610414436815924610185870835581686171965273605779129390611211421953813765188111447868570186954171962283084331730532894973192377667673711855
|
[
[
5.56015,
0,
0
],
[
0,
5.54049,
0
],
[
-2.713837906249293,
0,
7.223876710673048
]
] |
[
[
1.80998,
5.62421,
6.24198
],
[
1.04417,
0.0205266,
0.850467
],
[
-0.414569,
2.79831,
4.64829
],
[
3.16871,
2.69437,
2.71621
],
[
1.09879,
5.65058,
5.41115
],
[
2.23191,
-0.148188,
1.47005
],
[
0.495834,
2.70579,
5.30865
],
[
2.29881,
2.64305,
1.90815
],
[
2.69862,
4.52222,
6.22209
],
[
0.12538,
0.988762,
0.897584
],
[
-1.20628,
1.74984,
4.6034
],
[
4.0765,
3.79837,
2.64847
],
[
2.75355,
3.90815,
5.37137
],
[
0.222177,
1.83925,
1.64685
],
[
-1.02063,
0.790771,
5.05392
],
[
4.04028,
4.62211,
1.76976
],
[
4.60357,
1.01534,
0.0957443
],
[
-1.71811,
4.4773,
7.07943
],
[
-0.525026,
3.79975,
3.70741
],
[
3.25559,
1.76738,
3.6891
],
[
4.06995,
1.86569,
0.16264
],
[
-0.985254,
3.66959,
6.87188
],
[
0.129025,
4.56259,
3.79131
],
[
2.48623,
0.905012,
3.76103
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/0770/MD_6128271349992784112950770.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
|
PO_4610106310648134559127088
|
4610106310648134559127088951015577039390143634128006970176126015521750172623363057091120891054403930666283112365242569995026053480001252274611038024352699
| 2025-04-16T21:51:46
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,628.408579
|
[
[
0.77600608,
0.45616549,
0.3623336
],
[
2.32666559,
-0.46773754,
1.11269957
],
[
1.92477668,
1.74678326,
1.80907649
],
[
1.76146222,
-1.05939297,
2.35628453
],
[
0.03961568,
0.33048495,
1.4022517
],
[
0.12497137,
-0.31292368,
-0.62028383
],
[
-2.0237111,
-0.07316721,
-2.2645388
],
[
-1.09126151,
-0.77261444,
-0.69987598
],
[
-1.31177412,
0.58742238,
0.62247817
],
[
-3.14312232,
2.88981248,
-0.68956799
],
[
0.01679269,
-3.24547032,
2.07973393
],
[
0.7561024,
-1.12620526,
2.46550739
],
[
0.23050803,
1.30090343,
1.35511889
],
[
0.31094619,
-1.29482396,
-0.14149563
],
[
0.07371412,
3.41082418,
-2.39477868
],
[
-0.23655601,
2.36309946,
-2.08126434
],
[
-0.22559011,
-0.29655969,
-2.40228583
],
[
1.93620891,
-3.35871857,
-1.55780228
],
[
0.82789127,
-1.93250294,
-0.13423912
],
[
-0.73690835,
1.84941634,
-1.62804298
],
[
0.78908348,
-1.39606641,
0.05326492
],
[
-1.9017911,
1.84848062,
0.57572009
],
[
-1.21622538,
-1.0947158,
0.24180857
],
[
-0.00780473,
-0.35249382,
0.17789761
]
] |
[] | null | null | null | null | null | null | 4.325013
| 2.38967
| null |
CO_1127594596155994225759176
|
11275945961559942257591768720846059703033401986050970138905315966490623152822521678892133255083962818640131629950246147526926801557366114876320684349770635
|
6509696466083935016378034393315463238467226060252356159362986332386004761375511603576099076690611262347350219559021327797630114571959302366607452617025268
|
[
[
5.54033,
0,
0
],
[
0,
5.45766,
0
],
[
-2.70221231581954,
0,
7.208212699770534
]
] |
[
[
1.84804,
5.38569,
6.21968
],
[
0.969995,
-0.129057,
0.972226
],
[
-0.267293,
2.74236,
4.44277
],
[
3.06674,
2.87422,
2.70214
],
[
1.18458,
5.41566,
5.32108
],
[
1.71962,
-0.122096,
1.7719
],
[
0.599886,
2.73949,
5.27748
],
[
2.22861,
3.15602,
2.12732
],
[
2.91098,
4.44231,
6.08913
],
[
0.0442808,
0.829235,
1.07004
],
[
-1.22627,
1.74294,
4.4686
],
[
4.08585,
3.80503,
2.64488
],
[
2.90945,
3.6867,
5.23774
],
[
0.0381252,
1.71042,
1.7582
],
[
-1.17561,
0.730615,
5.25627
],
[
4.06436,
4.47733,
1.8902
],
[
4.54337,
0.87117,
0.128196
],
[
-1.67836,
4.4715,
7.11717
],
[
-0.411217,
3.88109,
3.58189
],
[
3.20497,
1.79564,
3.6466
],
[
3.82229,
1.7453,
0.136255
],
[
-0.797847,
3.6824,
6.99848
],
[
0.384636,
4.67992,
3.50251
],
[
2.39416,
1.09339,
3.71399
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/0770/MD_6128271349992784112950770.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
|
PO_1060637154101457605567602
|
10606371541014576055676026282597325078197335453271077036883741631118072028267374064154025679838487088181667328116926568972177384363964805636637487066531101
| 2025-04-16T19:03:57
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,627.749693
|
[
[
-0.52587316,
1.52782489,
-1.97917484
],
[
-3.62148476,
-0.47037871,
3.80500659
],
[
-2.30792596,
-2.71062592,
-1.42029731
],
[
-4.31264202,
-0.68813882,
0.96881716
],
[
0.8057933,
-0.17116523,
0.5207332
],
[
2.15902169,
0.32102069,
-1.30852111
],
[
2.43059954,
2.35007478,
1.28159122
],
[
-1.79466056,
-3.72137953,
-2.65192603
],
[
3.38467923,
-1.87207338,
2.34329805
],
[
-1.88793947,
0.35875402,
-0.46125749
],
[
2.89081308,
3.81157526,
3.12558774
],
[
-1.74733475,
-2.44184254,
-1.17036711
],
[
-0.12603842,
0.41129008,
0.12686638
],
[
1.65245299,
-0.72387935,
-0.10715541
],
[
0.96599082,
-0.00524627,
-0.21574782
],
[
2.0683272,
1.43486026,
0.31643103
],
[
0.08453271,
0.40778597,
-0.7963967
],
[
0.22226555,
1.20382621,
-1.9607371
],
[
-0.87260581,
0.68664684,
0.09169609
],
[
0.75718416,
1.28621027,
0.82763552
],
[
-3.67477543,
-0.89213509,
1.06026263
],
[
1.69925375,
-0.31435347,
-0.83786292
],
[
2.17369677,
-0.60231724,
-2.8866863
],
[
-0.42333045,
0.8136663,
1.32820451
]
] |
[] | null | null | null | null | null | null | 5.714386
| 2.773105
| null |
CO_2103803249730290272009749
|
2103803249730290272009749209559287807390254902822144971704818773205135726620744617247598084395451312443923762142953430559168442901150667285706361998173287
|
12637415921552589762143565437636314713723184670871630589508913183986678826061633710838551126327437959670070036286424222970905540103516221311935356967660811
|
[
[
5.5063,
0,
0
],
[
0,
6.5091,
0
],
[
-1.4788635836524346,
0,
6.098450421291189
]
] |
[
[
1.05142,
2.44347,
0.0547768
],
[
2.89151,
4.09876,
5.84749
],
[
0.936413,
5.73936,
3.02172
],
[
3.24545,
0.787288,
3.2598
],
[
0.0146879,
2.40064,
1.00036
],
[
3.84862,
4.12241,
4.93409
],
[
1.98328,
5.47767,
2.13038
],
[
2.15226,
0.934487,
4.2175
],
[
-0.492063,
3.39655,
5.00837
],
[
4.47273,
3.29711,
0.909681
],
[
0.90651,
6.59165,
4.06543
],
[
3.149,
-0.14126,
2.23196
],
[
1.88458,
1.74707,
0.147809
],
[
1.94169,
4.72277,
5.75751
],
[
-0.0208245,
5.18129,
2.90837
],
[
3.94218,
1.53604,
3.23244
],
[
0.0895874,
1.72534,
1.87835
],
[
3.67438,
4.87739,
4.2509
],
[
2.09034,
4.60027,
1.47924
],
[
2.11497,
1.52718,
5.07808
],
[
0.596881,
3.63352,
4.45468
],
[
3.58971,
3.34058,
1.63443
],
[
0.0522832,
6.72139,
4.93496
],
[
3.89324,
-0.353987,
1.41165
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/2427/MD_8957425062916214148262427.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"}
|
PO_4706621373683511708188496
|
4706621373683511708188496124947490734261333520293256450907185623140308151843203857164752115426308593267743490733091386028537126051832020367305110117453714
| 2025-04-17T18:06:06
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,628.884611
|
[
[
2.38618352,
-1.80385533,
0.57113661
],
[
-0.63570314,
-2.03495925,
-1.90589981
],
[
0.27667712,
-0.26208171,
1.95308409
],
[
-0.58686149,
-1.67724363,
-0.0397365
],
[
-1.77274467,
1.33296167,
-0.23443307
],
[
0.42096436,
0.0461811,
-0.01486826
],
[
-1.68589115,
-0.51597395,
-1.19015657
],
[
0.5671791,
0.73367194,
0.30298862
],
[
0.51720785,
-2.55557279,
-0.13884057
],
[
1.64922131,
0.10960033,
1.06003984
],
[
1.16038286,
3.37423765,
-1.03227607
],
[
-0.67839607,
0.49782048,
-0.96444774
],
[
0.47316996,
2.79001155,
1.79628396
],
[
-1.03969224,
0.14161641,
0.00277765
],
[
-0.30305755,
-0.87848442,
0.05358686
],
[
0.60644611,
-0.9625257,
1.26451965
],
[
-1.65822738,
-0.24938236,
-2.2806199
],
[
-1.43576471,
2.97557227,
1.11211927
],
[
1.39367244,
0.52190471,
-1.29345951
],
[
1.68935937,
0.00152893,
1.41105885
],
[
0.12178176,
0.12622934,
0.41655778
],
[
0.69629463,
-1.04400239,
-0.21081321
],
[
-1.3916241,
-1.17123809,
-0.00332909
],
[
-0.77057789,
0.50398323,
-0.63527288
]
] |
[] | null | null | null | null | null | null | 3.714507
| 1.965949
| null |
CO_1177470135928110113793779
|
11774701359281101137937792454650518082422565842222173645877002831685964386916547427979871427912993781190482444274635950752956645943716228012700361988463619
|
6829814676040256174884218025421305484321447101750153779250217606625035795790113896711712529750485413577381714691417773447190979519103418828094943810129453
|
[
[
5.61256,
0,
0
],
[
0,
5.52881,
0
],
[
-2.737441149542233,
0,
7.302186413512934
]
] |
[
[
1.79687,
5.66264,
6.42901
],
[
1.16942,
0.0655562,
0.786105
],
[
-0.340397,
2.57845,
4.47207
],
[
3.05446,
2.7764,
2.85075
],
[
1.05423,
5.37262,
5.73664
],
[
1.9659,
0.0275275,
1.50336
],
[
0.595302,
2.60093,
5.15255
],
[
2.21105,
2.70266,
2.1455
],
[
2.74169,
4.62636,
6.2799
],
[
0.280663,
1.12378,
0.823539
],
[
-1.27122,
1.47768,
4.46579
],
[
3.92423,
3.85499,
2.94716
],
[
2.54837,
3.67752,
5.53262
],
[
0.645935,
1.92192,
1.46859
],
[
-1.05405,
0.706258,
5.16332
],
[
3.7311,
4.71346,
2.23136
],
[
4.76019,
1.14904,
0.0767762
],
[
-1.74947,
4.52879,
7.13073
],
[
-0.614244,
3.78215,
3.84117
],
[
3.23101,
1.59747,
3.6088
],
[
4.05358,
1.96979,
0.0744397
],
[
-1.05235,
3.74513,
7.09943
],
[
0.172627,
4.61097,
3.86878
],
[
2.64551,
0.686245,
3.65444
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/0770/MD_6128271349992784112950770.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
|
PO_4781771490468808444299570
|
4781771490468808444299570845069893073171321911008138923318159931448620042768966071019420308495836684987364951945895686292687642925316934783797703978942108
| 2025-04-16T16:49:41
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,629.105214
|
[
[
1.91744442,
-0.77744726,
-0.34486978
],
[
-1.93671855,
-1.02570376,
1.2671237
],
[
-1.45192787,
-1.02971383,
0.58232719
],
[
-1.40525358,
-1.69329895,
-0.95826259
],
[
-2.38492524,
0.99320462,
0.99158463
],
[
2.13562066,
1.48892081,
-0.26493467
],
[
1.42962918,
-0.14978923,
1.2466426
],
[
0.02346865,
0.53653611,
-0.53559494
],
[
-0.90405694,
-0.12359531,
-0.27076103
],
[
-1.25181898,
-1.67156298,
-1.00173953
],
[
-0.05175332,
1.18322634,
0.69420097
],
[
0.17928827,
0.34765728,
-1.06212041
],
[
-0.81896027,
0.29207676,
0.49802179
],
[
-0.10833988,
-0.11238007,
-1.03533669
],
[
1.19449029,
-0.10423749,
-0.51026439
],
[
1.79693708,
-0.00406606,
0.62476965
],
[
0.34454697,
-0.16611736,
-0.10754023
],
[
0.34215738,
0.44138268,
0.53762158
],
[
-1.53807067,
0.12255867,
0.30398277
],
[
-0.05642082,
-0.275587,
0.58568977
],
[
0.04311623,
-0.26958414,
-0.06065147
],
[
2.7309529,
1.39407552,
-0.16559487
],
[
0.65808827,
-0.13067263,
-1.1924006
],
[
-0.88749419,
0.73411728,
0.17810656
]
] |
[] | null | null | null | null | null | null | 3.070663
| 1.552225
| null |
CO_9609905987606407347881149
|
9609905987606407347881149770991220490331032976573833950448606552560566214372228081609979673277211012105751085115501727424232455166341225464878955829172819
|
10728390271197504464680197262111172910281494328890220222371891023284026466451490975163552665443450171615242153492008578093155081162760675975389559269986235
|
[
[
5.5063,
0,
0
],
[
0,
6.5091,
0
],
[
-1.4788635836524346,
0,
6.098450421291189
]
] |
[
[
-0.758853,
3.32119,
1.18106
],
[
4.64609,
3.10542,
4.87966
],
[
2.47753,
5.8944,
4.19301
],
[
1.75465,
0.895168,
1.97304
],
[
0.550453,
3.82666,
1.08365
],
[
3.37572,
2.42294,
5.00218
],
[
3.30247,
5.91437,
3.07052
],
[
0.864792,
0.689583,
3.03191
],
[
-2.77785,
2.62319,
6.21416
],
[
6.62089,
3.8386,
-0.144445
],
[
1.1851,
6.4149,
4.12824
],
[
2.94086,
0.136196,
1.96731
],
[
-1.18721,
3.24844,
2.15007
],
[
5.35913,
3.0014,
4.09751
],
[
2.57871,
5.3611,
5.14275
],
[
1.1568,
1.29582,
1.1009
],
[
0.944934,
4.37705,
1.93278
],
[
2.93079,
1.83376,
4.18738
],
[
4.34925,
5.4975,
3.05486
],
[
-0.0869501,
1.18475,
2.86293
],
[
-3.78666,
2.25671,
6.34101
],
[
7.512,
4.28021,
-0.330998
],
[
0.513793,
6.37497,
5.03026
],
[
3.67476,
0.00890155,
1.14553
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/2427/MD_8957425062916214148262427.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"}
|
PO_1024648298499017770099528
|
10246482984990177700995283357722395696339813691036414422400659246780625011158134145181945199966135206146654107856997120753204410351227827482579198659441390
| 2025-04-16T21:30:02
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,627.757432
|
[
[
-0.01001852,
2.3296838,
0.41958351
],
[
-2.36433854,
0.08057932,
-0.01498239
],
[
0.86546052,
1.85304531,
-0.16605305
],
[
-1.49551805,
-2.64173618,
0.78849542
],
[
1.51890968,
-2.35491408,
1.87045354
],
[
1.85058854,
-1.10267427,
0.77168561
],
[
-1.60447772,
-1.7663991,
1.28584272
],
[
1.23625323,
0.24964353,
0.51628786
],
[
1.27497322,
-0.15095926,
3.32537081
],
[
1.32795077,
-0.30620695,
-0.5838781
],
[
4.77072621,
4.23745473,
-2.91915428
],
[
0.28293236,
1.11417404,
0.00787543
],
[
-0.04747394,
-0.47870828,
-0.67932469
],
[
-0.12163509,
-0.7846661,
-0.89569422
],
[
-0.35467125,
-0.28988309,
0.39032993
],
[
0.25640509,
0.07041572,
-0.16842937
],
[
-1.79744682,
0.37850282,
-3.47144378
],
[
-2.58532193,
1.99815034,
-1.61570009
],
[
1.20107171,
-1.95565056,
2.84557091
],
[
-3.17541091,
-5.52593273,
1.20649108
],
[
-0.4487522,
0.11908065,
0.15536489
],
[
1.10099324,
0.75644464,
1.26967057
],
[
-0.83324237,
2.86431534,
-3.58408176
],
[
-0.84795724,
1.30624038,
-0.75428058
]
] |
[] | null | null | null | null | null | null | 7.01693
| 2.593862
| null |
CO_1209277736912432618023789
|
12092777369124326180237897490817990672025310905256119493125217637995100799165760510332816011275281825578900347598118394758111473493068968162697090879427687
|
5785398568394541022728418541001687588930725611516417897260402830388131516491621273571628124686959746953800721434985408258904087957376582733128008809794311
|
[
[
5.522,
0,
0
],
[
0,
5.4396,
0
],
[
-2.69327171802244,
0,
7.184363452171699
]
] |
[
[
1.88784,
6.26285,
6.78913
],
[
1.15247,
-0.910252,
0.162898
],
[
-0.551573,
3.73398,
3.24688
],
[
3.28151,
1.85796,
4.01211
],
[
1.22036,
7.17072,
6.32709
],
[
1.90585,
-1.61047,
0.25193
],
[
0.197739,
4.53403,
2.83763
],
[
2.50013,
1.09549,
4.20129
],
[
2.07385,
5.17506,
5.94635
],
[
0.867274,
0.125997,
1.09921
],
[
-0.293222,
2.97712,
4.41581
],
[
2.89923,
2.60483,
2.95522
],
[
1.38865,
5.09838,
5.13444
],
[
1.49997,
0.405404,
1.97157
],
[
0.698334,
3.17765,
4.82356
],
[
1.91305,
2.46913,
2.52358
],
[
5.36267,
0.977233,
0.865462
],
[
-2.42858,
4.2013,
6.32939
],
[
-1.74053,
3.59693,
2.56573
],
[
4.46987,
2.0057,
4.76236
],
[
5.26462,
1.85798,
1.472
],
[
-2.51554,
3.32328,
5.65078
],
[
-1.98493,
4.24621,
1.86582
],
[
4.7834,
1.21414,
5.51778
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/0770/MD_6128271349992784112950770.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
|
PO_1071630691071144585583834
|
10716306910711445855838345071455178413300421093942795048213480559615958519397434317322004371947943995163412590167167398850003470258005788046504457641427487
| 2025-04-16T20:19:31
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,628.364403
|
[
[
-1.04817132,
0.90215895,
-2.24605331
],
[
-0.83599074,
1.1800789,
-2.54959169
],
[
1.19788759,
2.71026535,
0.97560237
],
[
4.79996721,
-1.17078096,
-2.20610302
],
[
-0.33786245,
-2.35911874,
2.30207431
],
[
-0.4468464,
0.02058971,
-1.7017927
],
[
1.81974583,
1.89275653,
2.19151951
],
[
-1.74531873,
3.16660272,
3.09621906
],
[
1.17106649,
-0.92370706,
2.76909807
],
[
-0.24105666,
-0.36803302,
2.72462217
],
[
-3.20157352,
-3.05468181,
-1.3347498
],
[
-2.11362749,
-0.55441723,
-0.30967629
],
[
-0.86481669,
0.87123424,
0.71995897
],
[
1.55686682,
-0.35877912,
-0.12732253
],
[
-2.0334506,
-1.13036111,
0.21868716
],
[
-2.97876325,
-0.89135181,
-0.4754202
],
[
-0.16850937,
2.45120902,
-1.51744225
],
[
0.14093918,
-0.84518348,
1.8922326
],
[
-0.2335029,
-0.56061233,
-0.69832785
],
[
1.23754091,
-0.25414058,
-0.39771262
],
[
-0.04249179,
0.29178938,
-0.90475036
],
[
1.19609905,
-1.08330573,
-1.45283626
],
[
1.99946521,
-0.72857637,
-1.07672243
],
[
1.17240362,
0.79636455,
0.10848708
]
] |
[] | null | null | null | null | null | null | 5.410851
| 2.614135
| null |
CO_4453205007262821405047991
|
4453205007262821405047991903367407843204943362245791157035942153611853556775989511856453204812230011634262401054944847732137498966648740294624555134453384
|
4296199661352735330423649830175895035735920230870816270928361742956315394438134021428021595923896612174043998832271082380619826995795692313589069094340185
|
[
[
5.52458,
0,
0
],
[
0,
6.53071,
0
],
[
-1.4837725472627548,
0,
6.11869371589144
]
] |
[
[
1.09765,
2.46071,
-0.0598194
],
[
2.89884,
4.19435,
6.27286
],
[
0.908995,
5.61886,
2.88317
],
[
3.11477,
0.846467,
3.22207
],
[
0.206047,
2.36756,
0.975705
],
[
3.75672,
4.31498,
5.14858
],
[
1.93164,
5.58101,
1.96716
],
[
2.07271,
0.819093,
4.05867
],
[
-0.71847,
3.4244,
5.00594
],
[
4.61863,
3.24204,
1.07455
],
[
0.955431,
6.62034,
3.93152
],
[
3.08309,
-0.107613,
2.18137
],
[
1.92243,
1.73653,
-0.25801
],
[
1.9158,
4.73914,
6.29693
],
[
0.115805,
5.01672,
2.6251
],
[
4.1602,
1.39105,
3.42407
],
[
0.314544,
1.44344,
1.727
],
[
3.54707,
4.98596,
4.23712
],
[
1.93858,
4.8759,
1.18003
],
[
1.89483,
1.57812,
4.8482
],
[
0.0422241,
3.47072,
4.25873
],
[
3.92881,
3.35002,
1.99411
],
[
0.0135578,
6.82906,
4.57813
],
[
3.77882,
-0.318337,
1.39883
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/2427/MD_8957425062916214148262427.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"}
|
PO_1027927707410469823315371
|
10279277074104698233153718562225984871862521407382652252307793304455686146090860688852380618530177456334897746988705934711862380145458777087469901763256316
| 2025-04-16T16:32:30
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,628.823569
|
[
[
-1.85206937,
3.75669178,
0.84551066
],
[
-2.20222171,
0.52200186,
-0.75755958
],
[
-1.09731095,
-1.07657478,
-1.43486369
],
[
1.99772307,
-2.00764988,
2.74286726
],
[
-0.85566827,
-0.02298475,
-0.6231883
],
[
-0.54604892,
-0.69759654,
-0.67696088
],
[
0.54925011,
-0.26738364,
1.32603416
],
[
-2.06058342,
0.29357258,
-1.70956991
],
[
0.94213783,
-1.82803244,
-0.28924892
],
[
0.22040518,
-2.72107779,
-1.93700098
],
[
0.08195576,
4.12302717,
-3.1979766
],
[
-3.24143613,
0.49768075,
-1.68317711
],
[
0.284724,
-0.63298501,
-0.32720838
],
[
0.55148512,
2.36822463,
1.88763094
],
[
-0.15148643,
-3.34886723,
2.79134803
],
[
0.36088976,
-0.85968431,
0.29115351
],
[
-0.27932968,
-1.50310392,
0.76225266
],
[
4.9222507,
1.05309753,
0.85118194
],
[
1.22275299,
-0.26503007,
1.30154211
],
[
1.46614527,
2.3770827,
-0.50979947
],
[
0.18727631,
0.36022622,
-0.32978676
],
[
-1.46880471,
-0.3416485,
0.55130313
],
[
1.54495643,
0.76199343,
0.37335864
],
[
-0.57699291,
-0.54097978,
-0.24784247
]
] |
[] | null | null | null | null | null | null | 5.218537
| 2.446825
| null |
CO_7368199745410777452254328
|
736819974541077745225432867562614640630065237374233147264496757041579253559173937367451096478470730096513886223746694194132291332655282983797160255705316
|
10843263034581978439194520477394840509805306635332364247844394412185523193433118497273663893553087123505308233391592987245969425002110278859425815535505430
|
[
[
5.46826,
0,
0
],
[
0,
5.44892,
0
],
[
-2.668984859714187,
0,
7.104483847333065
]
] |
[
[
1.69841,
5.36321,
6.41645
],
[
1.25719,
-0.158416,
0.762289
],
[
-0.396114,
2.52493,
4.49162
],
[
3.12005,
3.03984,
2.55708
],
[
0.760426,
5.41827,
5.92963
],
[
2.19087,
-0.0734242,
1.34619
],
[
0.51941,
2.28505,
4.95567
],
[
2.49684,
3.2089,
1.76839
],
[
2.45059,
4.29039,
6.29988
],
[
0.372974,
0.947413,
0.892196
],
[
-1.48025,
1.63271,
4.38948
],
[
4.21251,
3.89779,
2.71396
],
[
2.11061,
3.51869,
5.64753
],
[
0.567285,
1.62933,
1.61631
],
[
-1.72684,
0.901906,
5.0108
],
[
4.21722,
4.84684,
2.14324
],
[
4.7077,
1.02972,
0.102568
],
[
-1.85915,
4.22874,
7.00903
],
[
-0.359702,
3.62121,
3.65569
],
[
2.99457,
1.89465,
3.42361
],
[
3.94729,
1.76574,
0.319667
],
[
-0.9849,
3.60193,
6.69078
],
[
0.404437,
4.32899,
3.73669
],
[
2.12038,
1.29146,
3.41463
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/0770/MD_6128271349992784112950770.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
|
PO_1029513622118856206369251
|
10295136221188562063692510904983036581318924235256502094102118242213453495868833099657285216033724360704054186858325332442586803216203747062745256788551886
| 2025-04-16T18:59:53
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,627.908958
|
[
[
-2.54195522,
1.10277932,
2.93927709
],
[
2.32059285,
-1.07245155,
-0.44949944
],
[
1.69739319,
1.26780001,
-2.60024605
],
[
-2.97421907,
-2.11629233,
0.84492666
],
[
2.24164339,
-0.62574357,
-1.71179699
],
[
-4.07900682,
1.39167777,
1.87138375
],
[
0.56928923,
-0.52465287,
1.66884735
],
[
-1.64612347,
-0.81886656,
1.21355548
],
[
2.45518586,
-3.47670131,
1.93521469
],
[
4.95050514,
-0.21578145,
-6.12228647
],
[
5.35051442,
-0.07443599,
-5.07967614
],
[
1.52817392,
2.94040722,
-2.40306188
],
[
-1.12325575,
0.67263407,
-1.18282404
],
[
-0.34619172,
-0.00635193,
0.04199188
],
[
-1.15182886,
-0.45228692,
0.75128918
],
[
1.80870937,
0.89342969,
-0.40686419
],
[
-0.99785428,
0.33466845,
0.29029625
],
[
-0.48649463,
0.44352018,
-0.23340345
],
[
-0.48638059,
0.52849686,
0.44925982
],
[
-0.41795119,
0.0315869,
-1.40833548
],
[
1.2945651,
0.51396267,
-1.96050775
],
[
-4.0816259,
0.56179841,
4.8298477
],
[
-2.63262648,
0.19865916,
3.7578359
],
[
-1.25105851,
-1.49785625,
2.96477612
]
] |
[] | null | null | null | null | null | null | 7.876322
| 3.167111
| null |
CO_5737954560905735831765564
|
5737954560905735831765564860731402986813967846262827913256139127260815383535165252809011468754808431498906620613721226123388373319542969346211796717830596
|
9586066453811516837189135865211270739928195335211421086522033697842750900532500659480796233964832745580010039770916716123393797921413239454890647564538087
|
[
[
5.46003,
0,
0
],
[
0,
6.4544,
0
],
[
-1.4664344554331223,
0,
6.047195915423822
]
] |
[
[
1.31589,
2.49845,
0.0784713
],
[
2.91195,
4.05282,
5.86607
],
[
0.752997,
5.57698,
3.16418
],
[
3.07575,
0.746123,
3.03768
],
[
0.303642,
2.56645,
1.12882
],
[
3.92665,
3.97214,
4.81418
],
[
1.5551,
5.6264,
1.95134
],
[
2.28756,
0.685673,
4.19116
],
[
-0.415918,
3.2975,
4.99955
],
[
4.57809,
3.32152,
1.01703
],
[
1.0053,
6.4051,
4.24996
],
[
2.702,
-0.0676352,
1.93227
],
[
2.25776,
1.97949,
0.406008
],
[
2.07923,
4.70678,
5.71101
],
[
-0.0707731,
4.95902,
2.95074
],
[
3.87811,
1.39308,
3.10673
],
[
0.66847,
1.98409,
1.9811
],
[
3.79327,
4.48308,
3.88562
],
[
1.39893,
4.92937,
1.11633
],
[
2.651,
1.12031,
5.16728
],
[
0.320893,
3.13183,
4.29376
],
[
4.0406,
3.40415,
1.80664
],
[
0.387075,
6.41217,
5.01632
],
[
3.26017,
0.232125,
0.873533
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/2427/MD_8957425062916214148262427.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"}
|
PO_1076980186490413701616429
|
10769801864904137016164292065410735388391755956350881396985970667162280995564507629694211510630030459123402878629583648843064737792420431711714631728706419
| 2025-04-16T18:47:29
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,627.663469
|
[
[
-2.75051813,
0.01350641,
-0.02438344
],
[
1.4778633,
-2.68145611,
0.91206154
],
[
0.87389435,
-2.05923646,
-2.02201161
],
[
-3.69488749,
-1.47698123,
0.86974491
],
[
3.24857809,
-0.23488251,
0.82918368
],
[
-1.53162723,
3.53420217,
-0.18246164
],
[
0.01762612,
1.57506227,
-0.36605163
],
[
-2.23412539,
0.29124806,
1.6793307
],
[
-0.93378627,
0.22505905,
0.62389615
],
[
-0.90790727,
1.01350594,
-0.161541
],
[
5.03352916,
0.76377528,
-3.4787233
],
[
0.6705243,
-1.70561524,
-2.93697794
],
[
0.28947578,
-0.0693508,
0.7055904
],
[
-1.07861184,
1.08035837,
-0.61864827
],
[
2.34239029,
1.44331418,
0.33285188
],
[
3.76290798,
3.03757727,
0.34283302
],
[
-0.38001138,
-0.74919253,
-1.48520495
],
[
0.28101003,
-3.11764594,
1.60335026
],
[
0.04548418,
0.13301778,
0.9567895
],
[
0.68416528,
-1.64577015,
-1.52709772
],
[
1.14245255,
-0.20537788,
-0.33822211
],
[
1.19185926,
1.05663358,
-1.41752784
],
[
-5.28292103,
0.58608645,
4.58172718
],
[
-2.26736463,
-0.80783798,
1.12149224
]
] |
[] | null | null | null | null | null | null | 7.017476
| 2.850245
| null |
CO_4937430140299523247092086
|
4937430140299523247092086535292795611121300118572416616092729394907389967864805776308203202159042338914801779694013260899075577030225482332649500897949814
|
12998807570278794883345931578290977896742536245151272367791706638184425853779606997123602172953033016245076724942616420269105935669579331807184269495576094
|
[
[
5.41296,
0,
0
],
[
0,
6.39876,
0
],
[
-1.4537932260496578,
0,
5.995066759285683
]
] |
[
[
1.14088,
2.47956,
0.0782954
],
[
2.77205,
4.06007,
5.80378
],
[
0.844665,
5.59853,
2.88847
],
[
3.12965,
0.808864,
3.25527
],
[
0.0626527,
2.4568,
1.06253
],
[
3.77714,
4.05622,
4.82413
],
[
1.95354,
5.48649,
1.99689
],
[
2.08875,
0.886091,
4.15193
],
[
-0.535029,
3.20831,
4.91527
],
[
4.29783,
3.11248,
0.891578
],
[
0.982541,
6.41977,
3.97926
],
[
3.07503,
-0.0322776,
2.20274
],
[
1.96422,
1.79598,
0.0836221
],
[
1.96839,
4.72003,
5.85291
],
[
-0.135432,
4.96865,
2.71564
],
[
3.81894,
1.49957,
3.34494
],
[
0.322454,
2.17527,
2.12482
],
[
3.70599,
5.01986,
4.07694
],
[
1.86705,
4.9393,
1.03721
],
[
2.00451,
1.70121,
4.96788
],
[
0.0658451,
3.19257,
4.04384
],
[
3.48632,
2.89605,
1.6771
],
[
0.166311,
6.35525,
4.46739
],
[
4.00396,
0.0906721,
1.4853
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/2427/MD_8957425062916214148262427.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"}
|
PO_1077857672833914484254162
|
10778576728339144842541625150123360533679123045859860596116671941893374505778922391518901468390487296936608539330131490440964766310450457585932626590041129
| 2025-04-16T16:54:34
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,627.613815
|
[
[
-2.17092974,
0.95474195,
0.21668001
],
[
-1.4467063,
-1.84798867,
0.92458806
],
[
-2.31832287,
0.28305305,
3.91436883
],
[
3.6122417,
0.36345456,
-1.28013936
],
[
-1.42083799,
-1.46898046,
1.69462528
],
[
0.77891658,
-1.62203702,
0.7539392
],
[
5.54111448,
1.86026994,
-0.53679107
],
[
-4.5813804,
0.14172793,
5.34185553
],
[
-0.69084806,
1.38802533,
0.96159754
],
[
2.40870377,
2.2120536,
-3.58542043
],
[
0.57956961,
0.5033638,
-0.80230435
],
[
-2.6068042,
-2.25497467,
-2.82805962
],
[
0.57113631,
-0.05049028,
0.14625214
],
[
1.53539811,
-0.17609511,
0.61730742
],
[
0.99988025,
0.28431749,
0.42649754
],
[
-2.20061329,
0.47262565,
1.34384407
],
[
0.51581534,
1.63993605,
-2.52147372
],
[
0.64042003,
-0.09506073,
0.48646613
],
[
-0.52433708,
-0.22967166,
-0.69562957
],
[
0.86616872,
-1.63295326,
-3.02315647
],
[
-0.3546415,
-0.56118086,
-0.21154204
],
[
-0.3080358,
-0.33524664,
0.39311446
],
[
2.23884761,
0.30324314,
-3.14458714
],
[
-1.66475531,
-0.13213313,
1.40796756
]
] |
[] | null | null | null | null | null | null | 7.038789
| 2.697237
| null |
CO_1166480620836554935602696
|
11664806208365549356026965257455831490309352131543613164204994390050541005969823674349939869183848405112836192243171858389257701628576784989245890948247233
|
9407790473412388708660063122878033477083895074618387116929543875331608706915401565037746326617595077539040455343232850203022444888130593246998369377125455
|
[
[
5.5063,
0,
0
],
[
0,
6.5091,
0
],
[
-1.4788635836524346,
0,
6.098450421291189
]
] |
[
[
1.18625,
2.51444,
0.0775755
],
[
2.83967,
4.05408,
6.05785
],
[
0.761316,
5.82917,
2.83164
],
[
3.21995,
0.676557,
3.08337
],
[
0.273908,
2.50722,
1.17798
],
[
3.71764,
4.10101,
4.98028
],
[
1.63265,
5.73559,
1.83646
],
[
2.33266,
0.773556,
4.09998
],
[
-0.582351,
3.29279,
5.04099
],
[
4.53213,
3.17828,
1.14642
],
[
1.06701,
6.52374,
4.10044
],
[
2.97705,
-0.0818445,
1.99292
],
[
2.0372,
1.87331,
0.101445
],
[
1.7996,
4.46199,
5.86658
],
[
-0.234154,
5.34458,
2.69074
],
[
4.33017,
0.982768,
2.97986
],
[
0.37557,
1.81017,
2.14867
],
[
3.36676,
4.61735,
4.07347
],
[
1.51938,
5.08685,
1.00343
],
[
2.37288,
1.42934,
5.13831
],
[
0.206082,
3.47705,
4.31013
],
[
3.83364,
3.22844,
1.95162
],
[
0.306132,
6.47988,
5.08327
],
[
3.78947,
-0.139058,
1.1715
]
] |
[
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",
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/2427/MD_8957425062916214148262427.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"}
|
PO_5093171406976235776409637
|
5093171406976235776409637957050707112039826034184235138443524689358472353764744958608229234485773408672437609424795722385417139165922840341921947084137441
| 2025-04-16T17:08:59
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,628.586132
|
[
[
3.87637871,
0.10634754,
-2.43006995
],
[
0.18251491,
0.48624996,
-0.21543682
],
[
0.20201884,
1.45708992,
2.36952221
],
[
-0.6893744,
-0.518602,
1.98718797
],
[
-0.85024296,
0.05937407,
3.03134238
],
[
-1.79371422,
0.76724535,
-0.90726213
],
[
-0.79134678,
-0.16292703,
2.24018819
],
[
0.60275964,
-0.89404438,
-0.79625825
],
[
-0.35147181,
-2.84272605,
1.93726439
],
[
1.36291509,
-2.27705445,
-0.38775611
],
[
-0.34809066,
-0.32514367,
-2.31524156
],
[
2.08755718,
3.11589423,
-0.26538345
],
[
-1.84229843,
1.56842663,
-0.66390782
],
[
1.29297096,
-0.97348649,
0.25145462
],
[
-0.05643064,
0.23249736,
-0.0788561
],
[
-0.91114146,
-1.15968656,
-0.44373123
],
[
-1.72017087,
2.33160364,
-2.25776354
],
[
0.67290454,
-0.13703835,
0.68034828
],
[
0.30107452,
-0.56812372,
-1.47629746
],
[
-0.17923932,
-0.24750826,
-1.10470153
],
[
-0.25291007,
0.27710776,
0.20755248
],
[
-0.62833855,
0.33788359,
0.48579323
],
[
1.51218116,
0.63639486,
-0.72973526
],
[
-1.67850539,
-1.26977394,
0.88174747
]
] |
[] | null | null | null | null | null | null | 4.576337
| 2.086853
| null |
CO_1081364923145366134460052
|
10813649231453661344600520843098954425502813163743911907081661924579969938871054396426794866963939594296287962359865593255372346197633345990048651711995750
|
7091742771402040455540601780928944870540674472206955193532522486593551998712238837922788499251765823638406053174101484451376943535604188328099034653581028
|
[
[
5.55178,
0,
0
],
[
0,
6.56287,
0
],
[
-1.4910782540279932,
0,
6.1488205585514395
]
] |
[
[
1.02757,
2.48708,
0.208027
],
[
2.94403,
4.22502,
6.11962
],
[
1.11643,
5.47111,
2.84076
],
[
2.94409,
0.995678,
3.07018
],
[
0.0582658,
2.39669,
1.11887
],
[
4.00052,
4.25678,
5.15833
],
[
2.00756,
5.71844,
1.79569
],
[
2.02301,
0.770876,
4.17942
],
[
-0.440295,
3.48188,
5.25847
],
[
4.52761,
3.39378,
1.05924
],
[
1.1178,
6.24506,
4.09602
],
[
2.96127,
0.128333,
1.95355
],
[
1.93869,
1.76683,
0.361184
],
[
2.06017,
4.90788,
5.96419
],
[
0.439513,
4.62912,
2.75504
],
[
3.7035,
1.81438,
3.23146
],
[
0.364836,
1.59644,
2.0161
],
[
3.75088,
4.84977,
4.25153
],
[
1.90617,
5.01731,
1.02812
],
[
2.13533,
1.33995,
5.13324
],
[
0.361314,
3.40328,
4.52447
],
[
3.75512,
3.30076,
1.78274
],
[
0.290308,
5.98191,
4.82814
],
[
3.79878,
0.458568,
1.22137
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/2427/MD_8957425062916214148262427.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"}
|
PO_5172780150471164353803573
|
5172780150471164353803573346298402206309920762825182725614984297539803643980147913809134544438603111360016703775883719730294111765167818248169013407117971
| 2025-04-16T16:25:16
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,627.616421
|
[
[
1.85344354,
-1.25119134,
1.07478086
],
[
3.33161901,
-1.8109411,
2.41192942
],
[
-4.35189038,
-3.90127668,
2.30784204
],
[
4.57638057,
2.71361918,
2.53051912
],
[
-0.70118822,
-0.02037027,
-0.5388724
],
[
-2.01251877,
0.39385721,
-1.55705074
],
[
1.33150811,
-0.44653302,
0.94845019
],
[
-2.13005458,
0.13980064,
-1.45306567
],
[
0.25784639,
-0.01428148,
-1.33592412
],
[
-1.58083321,
4.28860619,
0.6713183
],
[
1.72178522,
0.13277482,
-1.86311172
],
[
0.17482057,
-1.9266113,
0.07860371
],
[
0.79322405,
2.14839168,
2.32958804
],
[
-0.49549519,
-2.96300693,
-2.06164965
],
[
-0.37998369,
1.62590001,
-1.5394828
],
[
-0.15527668,
-0.44489389,
0.26549452
],
[
0.02481521,
0.87614638,
1.74313593
],
[
-0.24898916,
-3.83086259,
-2.40416688
],
[
-3.34877347,
1.32116184,
-2.76506248
],
[
5.03023403,
3.61491125,
0.68464105
],
[
0.4536629,
0.00843889,
-0.1441465
],
[
-1.76785625,
1.79107488,
-0.23104396
],
[
0.64504406,
0.52327174,
-0.21603248
],
[
-3.02152405,
-2.96798609,
1.06330624
]
] |
[] | null | null | null | null | null | null | 6.283713
| 3.022766
| null |
CO_1101112827460928125718827
|
11011128274609281257188272495099330103155156506263000807933467054848150856858177706577908208550409566715127850934156987740028763626220818981056354253675668
|
9532429813836666041083402474529461456034110973898108169342174820477744724598659060633315092990222623235881904838172779342070538501521320545899130722733703
|
[
[
5.50353,
0,
0
],
[
0,
5.4214,
0
],
[
-2.684260915295641,
0,
7.160326931329058
]
] |
[
[
1.84748,
5.18909,
6.23941
],
[
1.06926,
0.469876,
0.86427
],
[
-0.0407776,
2.67732,
4.24098
],
[
2.94227,
2.50542,
2.74534
],
[
1.09115,
4.90223,
5.55514
],
[
1.95049,
0.595073,
1.62573
],
[
0.808121,
2.82392,
4.82789
],
[
2.01921,
2.52905,
2.31335
],
[
2.91314,
4.2736,
6.47777
],
[
-0.027837,
1.23096,
0.761197
],
[
-1.1403,
1.65185,
4.60074
],
[
3.84389,
3.64809,
2.69714
],
[
2.86006,
3.31723,
5.74761
],
[
-0.026286,
2.26491,
1.43116
],
[
-0.971246,
0.862816,
5.43231
],
[
3.67685,
4.50684,
2.03497
],
[
4.46996,
0.929028,
-0.199281
],
[
-1.53233,
4.6837,
7.38145
],
[
-0.402622,
3.66003,
3.43391
],
[
3.19955,
1.54747,
3.74265
],
[
3.56843,
1.54852,
-0.237833
],
[
-0.645538,
3.92784,
7.52753
],
[
0.164245,
4.55406,
3.33668
],
[
2.43437,
1.02219,
4.0881
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/3662/MD_9227642908899945704603662.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x2x3"}, "hash": "9227642908899945704603662841450792353844238779400398652070414283727933236316402064006659331259392495544732672518448774084617953389209290526302229448696907", "id": "MD_9227642908899945704603662"}
|
PO_5217986157706910105168317
|
5217986157706910105168317409828650274313453296358340063881364447455195325483475097001789691401432474630821132853749986605073478604797669662911184036420204
| 2025-04-16T20:24:05
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,628.044767
|
[
[
2.52343634,
-0.62781144,
1.66793596
],
[
-4.83564798,
0.93068458,
-3.36277712
],
[
-2.73473467,
1.31142894,
-1.18991543
],
[
3.44426463,
0.89984296,
-0.93355862
],
[
-0.98340981,
0.34689565,
-0.22346838
],
[
2.71182699,
0.31484545,
1.99028772
],
[
1.12609619,
-0.34463846,
0.72774675
],
[
-1.6153879,
-0.31102656,
-0.26561504
],
[
0.18951101,
1.92488382,
-1.18625391
],
[
0.22514044,
-1.53035425,
-0.91908832
],
[
2.71071152,
-0.1717145,
-0.5974096
],
[
2.24342215,
0.12199275,
2.24830901
],
[
-0.38566751,
-0.86539615,
0.12201364
],
[
-0.00643376,
0.83610864,
0.52889559
],
[
-0.66116588,
-1.32541285,
1.25729734
],
[
-0.28858398,
-0.51740934,
0.61141969
],
[
0.32240961,
0.0236313,
0.28133841
],
[
1.7281075,
-2.35839422,
2.24562858
],
[
-2.99846941,
-0.92891259,
-0.93244187
],
[
-3.42258258,
-0.94996828,
-1.17306236
],
[
0.5181578,
-0.661631,
0.35270391
],
[
-1.9705996,
2.16996201,
-0.71826694
],
[
-0.63274714,
-0.58733649,
-0.87593854
],
[
2.79234603,
2.29973004,
0.3442195
]
] |
[] | null | null | null | null | null | null | 5.963047
| 2.424019
| null |
CO_1291283499228355206097340
|
12912834992283552060973406251538425098657455021801801854602314200608488819544449709855689242653299357487535918221241419400663339840386782210545813066202809
|
3106984318751135336269783175202145243292422463609255578336535347226313878755922887325325005880159083770848476692027371163548209280523325115268232115238970
|
[
[
5.32429,
0,
0
],
[
0,
5.30546,
0
],
[
-2.5987160246179077,
0,
6.917437524422906
]
] |
[
[
1.56747,
5.12462,
5.98165
],
[
1.12363,
-0.00487289,
0.83615
],
[
-0.103985,
2.71465,
4.31559
],
[
2.85026,
2.7556,
2.78877
],
[
0.868229,
4.98229,
5.20526
],
[
1.9775,
0.198377,
1.32541
],
[
0.688899,
2.71005,
4.99631
],
[
2.22449,
2.72455,
1.94322
],
[
2.56571,
4.11469,
6.06474
],
[
0.0790541,
0.977537,
0.812933
],
[
-1.16658,
1.78238,
4.48273
],
[
3.86363,
3.72514,
2.55454
],
[
2.65043,
3.47464,
5.21284
],
[
0.14188,
1.79478,
1.48172
],
[
-0.783598,
0.992396,
5.05468
],
[
3.82802,
4.45124,
1.72445
],
[
4.30099,
0.913426,
-0.0816342
],
[
-1.60004,
4.28544,
6.7995
],
[
-0.222035,
3.77551,
3.42538
],
[
3.06336,
1.701,
3.69461
],
[
3.59593,
1.76456,
-0.152057
],
[
-0.774297,
3.41608,
6.86359
],
[
0.518444,
4.59259,
3.47507
],
[
2.19754,
0.830763,
3.69734
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/0770/MD_6128271349992784112950770.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
|
PO_5199436398642540747225694
|
5199436398642540747225694248753863384741511032127979113743328889276685527434453946066426947574754918704082749020421753982452718953104909714521431605574952
| 2025-04-16T16:07:30
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,627.681065
|
[
[
-2.17583866,
-1.98786908,
-2.97403123
],
[
1.46356122,
0.60462613,
0.32109554
],
[
-0.2212189,
-1.18595408,
-0.11811576
],
[
-0.30057938,
-0.5996603,
-0.9801126
],
[
2.64747698,
2.26546586,
2.86422403
],
[
-2.52388023,
-0.39539203,
-1.40498997
],
[
-2.07221502,
-0.0536357,
-1.12535263
],
[
0.44195438,
1.09710269,
-0.35430148
],
[
-0.47093042,
-2.46680661,
-1.84147133
],
[
0.54407024,
-3.62346262,
-1.58984309
],
[
0.89490728,
-0.89504556,
1.78299414
],
[
-2.69272136,
2.63709573,
-2.44206732
],
[
1.00131284,
1.93977253,
2.76026943
],
[
-0.29789955,
1.66827477,
0.73008865
],
[
-0.1577747,
1.41402722,
-0.8370137
],
[
0.9904943,
-1.67927119,
2.20391764
],
[
-1.14204688,
2.33613748,
1.13273623
],
[
2.09036965,
-1.44597092,
0.5005587
],
[
0.98312424,
-2.56565186,
1.5962777
],
[
1.62436157,
1.42415286,
0.8686414
],
[
0.82861619,
-0.75565815,
0.00050522
],
[
-1.75184414,
1.76815144,
-0.84597969
],
[
1.18095004,
2.26672287,
-0.75353194
],
[
-0.88424967,
-1.76715148,
0.50550205
]
] |
[] | null | null | null | null | null | null | 4.510571
| 2.598044
| null |
CO_2606548714283708377841411
|
2606548714283708377841411765532755014885703403301635621031427484466510816316297155676003185408386063250115518713166585147257832647609198662575084740106458
|
859728066725276797869452174438376105310992600238166491794863801251825668650488888756762472735977614028820005970979715523049738000383540554993901466156632
|
[
[
5.53291,
0,
0
],
[
0,
5.51334,
0
],
[
-2.7005409508667277,
0,
7.188481978331157
]
] |
[
[
1.76954,
5.37465,
6.35426
],
[
0.985207,
0.230505,
1.01939
],
[
-0.0582887,
3.01092,
4.22256
],
[
2.96905,
2.51755,
2.95683
],
[
0.850204,
4.93604,
5.52842
],
[
1.93717,
0.361652,
1.72568
],
[
0.969038,
3.12898,
4.74627
],
[
1.99268,
2.19758,
2.5715
],
[
2.86222,
4.53168,
6.33093
],
[
-0.0690243,
1.17709,
0.97557
],
[
-0.802034,
1.8287,
4.41029
],
[
3.81324,
3.53648,
2.53852
],
[
2.76813,
3.68246,
5.45348
],
[
-0.165391,
1.78195,
1.81508
],
[
-0.473997,
0.992755,
5.10778
],
[
3.46907,
4.2404,
1.62949
],
[
4.42521,
0.898006,
0.0516799
],
[
-1.69661,
4.66345,
7.31203
],
[
-0.586835,
3.8664,
3.2147
],
[
3.4906,
1.60544,
3.8131
],
[
3.53269,
1.57787,
0.0708926
],
[
-0.862258,
3.84871,
7.49512
],
[
0.0864199,
4.5074,
2.79123
],
[
2.91641,
0.801007,
4.11265
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/0770/MD_6128271349992784112950770.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
|
PO_5199013860061168102606913
|
5199013860061168102606913071035968203761540413141749417270368411504712971584192238444488930434887125513249375662055367105721626176265366704462222650159338
| 2025-04-16T16:23:01
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,627.740165
|
[
[
0.4487193,
0.31214728,
-0.29212301
],
[
-2.56207404,
3.73091765,
4.48311369
],
[
-1.50190894,
-0.23830813,
-1.80112381
],
[
3.95757945,
3.49389082,
0.75227503
],
[
1.74262994,
-0.63658221,
0.7225479
],
[
-1.09947107,
-0.36884505,
-2.69056172
],
[
1.15955739,
-0.18533358,
1.00879959
],
[
-3.10303126,
-0.41228973,
-1.48061095
],
[
-1.21610375,
-0.84161835,
-1.9584831
],
[
1.37279443,
-1.57508624,
-1.41231117
],
[
-0.60159271,
-3.48230168,
2.96947526
],
[
0.33454844,
-0.47576688,
-0.82278042
],
[
0.95677413,
0.34414728,
1.01625557
],
[
-0.17314789,
-0.86860655,
-0.98132981
],
[
0.04122309,
1.06425893,
-1.0162887
],
[
0.59804257,
-0.58696028,
1.9494846
],
[
1.48584455,
-1.15232713,
0.19988323
],
[
0.27471746,
-0.37020308,
0.07115755
],
[
0.18466764,
3.22586571,
-2.28990945
],
[
0.34436933,
-0.70838325,
1.08614317
],
[
-0.97913252,
1.94701527,
0.84156656
],
[
0.25358422,
-1.06930748,
-0.56733155
],
[
-1.00603002,
0.03059681,
0.06284119
],
[
-0.91255973,
-1.17692011,
0.14931034
]
] |
[] | null | null | null | null | null | null | 6.370422
| 2.304262
| null |
CO_1052799271590334612088241
|
10527992715903346120882418651966279589265192712211826097753231084909331014404994810442038038216066561586233209662016970218651910096150035482704813452969082
|
2660762331345234411103292188806412386684840163644372358955960992999522266991390059814916744483856296991430937974842282818050301047907837139702274736722955
|
[
[
5.5146,
0,
0
],
[
0,
5.4951,
0
],
[
-2.691604806030151,
0,
7.164695145514245
]
] |
[
[
1.40309,
5.70632,
6.65249
],
[
1.18416,
0.183955,
0.736072
],
[
0.00607131,
2.66103,
4.28337
],
[
3.03713,
2.40271,
2.74854
],
[
0.396965,
5.80423,
6.14283
],
[
1.98918,
0.173383,
1.59932
],
[
0.924456,
2.78475,
4.75682
],
[
2.09784,
2.5885,
2.44398
],
[
2.32845,
4.6963,
6.46918
],
[
0.167229,
1.26446,
1.03782
],
[
-0.820684,
1.60013,
4.27994
],
[
3.94658,
3.48973,
2.53969
],
[
1.99756,
3.93731,
5.7153
],
[
0.368603,
2.059,
1.78941
],
[
-0.691519,
0.745153,
5.00732
],
[
3.75005,
4.14508,
1.6163
],
[
4.48529,
1.26463,
0.303253
],
[
-1.9245,
4.70426,
7.05045
],
[
-0.358009,
3.51038,
3.28091
],
[
3.49757,
1.47906,
3.59533
],
[
3.77911,
2.01678,
0.253121
],
[
-1.21741,
3.92804,
6.9093
],
[
0.437324,
4.23497,
3.00258
],
[
2.93416,
0.644418,
3.88459
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/2427/MD_8957425062916214148262427.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"}
|
PO_1034721611972700913759414
|
10347216119727009137594149242210657175642748032224919108748477665590949121708798040701920822369718137281609917441535196337042925123817904681921375024659324
| 2025-04-16T16:09:21
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,627.587804
|
[
[
1.31317481,
-1.8430089,
0.20535175
],
[
-0.51439447,
-0.26151121,
0.46365442
],
[
0.99207283,
2.68416724,
2.8078568
],
[
4.28921791,
1.51714327,
0.28167906
],
[
1.17073183,
-0.36343765,
0.63040379
],
[
-0.67659219,
0.21566803,
-1.17989875
],
[
-0.20770253,
-0.01121725,
-1.58928039
],
[
-1.48477337,
-0.15619303,
-0.74799352
],
[
-1.77819284,
0.90877222,
-0.73974983
],
[
3.51953836,
-3.4858768,
-1.10466723
],
[
-2.12161742,
-5.46045794,
-1.31517991
],
[
-6.49159939,
0.21281486,
-1.5382183
],
[
0.54711988,
0.04869485,
-0.17476787
],
[
-0.03841224,
2.22395962,
1.73083197
],
[
-0.81439964,
2.20233471,
-0.92146022
],
[
1.95445553,
-1.49709065,
0.9184701
],
[
-0.35832236,
-1.89049846,
-0.89099315
],
[
0.61591847,
1.28389033,
1.84484847
],
[
5.21577664,
2.58234249,
-0.88245056
],
[
0.69205833,
1.64853973,
1.11945592
],
[
-2.36276611,
2.44181893,
0.17111021
],
[
-1.50220031,
0.38969674,
-0.27942333
],
[
-2.10799675,
-3.19205106,
0.94179386
],
[
0.14890501,
-0.19850009,
0.2486267
]
] |
[] | null | null | null | null | null | null | 6.674749
| 2.823061
| null |
CO_5647951086549540312288417
|
564795108654954031228841750836594218818090129131294690328292344914889743159499313933227118314740753310965297287607257034145412712816452645281270737147775
|
617178845599028640196131970617603994660712089711429333563303789567207537032391329743236098725712556314790197921032846860933915645499312290942426339895641
|
[
[
5.56761,
0,
0
],
[
0,
5.48453,
0
],
[
-2.7155196602438854,
0,
7.243710343134168
]
] |
[
[
1.82644,
5.54548,
6.37535
],
[
1.36501,
0.242161,
0.53534
],
[
-0.321872,
3.04748,
4.241
],
[
2.76262,
2.10613,
3.30257
],
[
0.860327,
5.49525,
5.8222
],
[
2.2323,
0.262556,
1.24826
],
[
0.47832,
3.45384,
4.91802
],
[
1.88629,
1.68771,
2.93308
],
[
2.7998,
4.4708,
6.33258
],
[
0.348493,
1.23829,
0.684528
],
[
-0.793417,
1.91048,
4.74773
],
[
3.36126,
3.37894,
2.89434
],
[
2.46775,
3.57175,
5.81802
],
[
0.61553,
2.00411,
1.30027
],
[
-0.255448,
1.12522,
5.39935
],
[
2.60371,
4.07488,
2.30311
],
[
4.80671,
1.14768,
-0.0589259
],
[
-1.52858,
4.58495,
6.93877
],
[
-1.13126,
3.89873,
3.45173
],
[
3.56603,
1.33229,
4.11115
],
[
4.04048,
1.76435,
0.172826
],
[
-0.66022,
3.87104,
6.9418
],
[
-0.579063,
4.97901,
3.10791
],
[
3.21614,
0.356734,
4.37389
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/0770/MD_6128271349992784112950770.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
|
PO_5294311111424848321480722
|
5294311111424848321480722670229334519442788087288654941602248430529412427181877263174390819118653171931950422091827693829968307152914219339463175089666358
| 2025-04-16T16:07:10
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,627.303132
|
[
[
-1.61664829,
-0.35214522,
0.24719519
],
[
-2.27838356,
-1.26459774,
-2.45046729
],
[
-1.74617036,
-0.12987494,
1.49071249
],
[
-3.72632682,
-1.67332119,
0.71667212
],
[
1.10648903,
0.13458541,
0.78323467
],
[
1.67307586,
-0.26250174,
0.74678219
],
[
-1.44075833,
-2.3171567,
-1.32903995
],
[
2.40143388,
0.11465369,
0.57583721
],
[
-1.51079944,
-1.07076574,
-2.86246192
],
[
0.8461741,
1.70754166,
0.62605781
],
[
4.26095859,
-1.58061877,
3.2125611
],
[
1.03422331,
3.89538769,
-2.691277
],
[
0.90387681,
1.72033135,
2.73849221
],
[
-0.16430848,
-1.35587381,
0.17564895
],
[
-1.72482658,
2.70848789,
-2.39099663
],
[
0.49253975,
-2.51556932,
2.32734322
],
[
-1.08268889,
1.39469353,
-1.73693665
],
[
2.52949068,
-0.14050703,
0.42150359
],
[
0.82633508,
2.76259746,
-2.37338506
],
[
-0.35233807,
-0.79501331,
-0.17354278
],
[
1.31911969,
-1.82002051,
0.3328622
],
[
-1.72140118,
1.50695982,
0.90343383
],
[
-1.89096839,
-2.3175819,
0.80511583
],
[
1.8619016,
1.6503094,
-0.09534533
]
] |
[] | null | null | null | null | null | null | 5.565489
| 2.851276
| null |
CO_8531527397868077560421081
|
8531527397868077560421081831365480669545259462454228092826760939189851330610177277151809386614870672649357921457521171340123629343612668764761672886196508
|
4737383824203339488741288868220594893993295444011431610506470587497615791275023560181060602655885619876302751734070126518380034178960988161252125034672420
|
[
[
5.42839,
0,
0
],
[
0,
5.34739,
0
],
[
-2.6476139419930393,
0,
7.062570298061753
]
] |
[
[
1.82097,
5.26415,
6.0886
],
[
1.0367,
0.0630826,
0.985752
],
[
-0.139901,
2.7309,
4.35849
],
[
3.00318,
2.73101,
2.61332
],
[
0.996627,
5.19861,
5.32471
],
[
1.70119,
0.247561,
1.76388
],
[
0.636602,
3.12903,
5.14966
],
[
1.96806,
2.78418,
2.07852
],
[
2.80271,
4.27198,
6.15158
],
[
0.0053282,
0.993388,
0.899909
],
[
-1.23533,
1.68283,
4.39838
],
[
3.92454,
3.69824,
2.61135
],
[
2.7018,
3.48671,
5.23416
],
[
0.0933103,
1.99001,
1.40414
],
[
-0.91351,
0.762247,
5.20747
],
[
3.78978,
4.61707,
1.80461
],
[
4.40265,
0.907122,
0.00119629
],
[
-1.65551,
4.30228,
7.1233
],
[
-0.371661,
3.71839,
3.46823
],
[
3.09427,
1.68149,
3.57525
],
[
3.64624,
1.78263,
-0.0945099
],
[
-0.78601,
3.53599,
6.96899
],
[
0.377482,
4.64138,
3.28032
],
[
2.2631,
0.868659,
3.66096
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/0770/MD_6128271349992784112950770.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
|
PO_1091666475626056014214980
|
1091666475626056014214980430959478811323455485876391896400754436731310680801361982122437264114396206693825589977563351103036908372340557470363057587906707
| 2025-04-16T17:17:08
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,627.240273
|
[
[
1.96820753,
-1.38377087,
-0.16067325
],
[
-0.73946326,
1.24558261,
0.3213192
],
[
-1.99580147,
-1.94682843,
-1.64520234
],
[
-1.66802327,
2.6336465,
-2.76502592
],
[
-0.25281013,
0.96741318,
0.61474322
],
[
2.12266019,
0.32219708,
1.78470631
],
[
0.67275341,
1.34565053,
0.4393564
],
[
3.23111243,
0.24708537,
1.98564692
],
[
-0.60617895,
6.51159755,
3.9417077
],
[
-0.30808592,
3.83745726,
-0.2663221
],
[
0.07017625,
-0.18295104,
2.35505016
],
[
0.65419729,
-0.43471287,
0.45981961
],
[
-0.10906738,
-3.07794313,
-2.38857512
],
[
-0.19155504,
-3.62229702,
-1.46895049
],
[
0.10797702,
2.41817171,
-2.55228707
],
[
-1.16626811,
0.09556921,
-0.5884157
],
[
-0.91620217,
-1.3150655,
-0.7987899
],
[
-4.93892384,
-1.0010601,
-1.84287099
],
[
1.80047904,
-1.96496881,
1.68554192
],
[
2.43295232,
1.57280372,
1.02194865
],
[
1.13613736,
-1.0093338,
-0.02907386
],
[
2.73832065,
-1.44157812,
0.07272369
],
[
-1.57034415,
-0.67163939,
-0.49015911
],
[
-2.4722498,
-3.14502564,
0.31378206
]
] |
[] | null | null | null | null | null | null | 7.635798
| 2.992766
| null |
CO_5440759153861804370809369
|
5440759153861804370809369033815127307245810102159221981164447153202343139927726090141045531264913202638732911349594931589242750891295676509545568924767027
|
1734853125624213236159920574809545349888136017310323397748723652687684294028159427898370041822738023277256888443293931162207108953514600252779740028941517
|
[
[
5.32429,
0,
0
],
[
0,
5.30546,
0
],
[
-2.5987160246179077,
0,
6.917437524422906
]
] |
[
[
1.66368,
5.07305,
6.12445
],
[
1.07006,
0.172284,
0.847519
],
[
-0.165589,
2.63282,
4.26365
],
[
2.83968,
2.69404,
2.65333
],
[
0.917161,
4.75112,
5.3897
],
[
1.90681,
0.45351,
1.35821
],
[
0.723863,
2.25293,
4.73458
],
[
1.79935,
2.68847,
1.97859
],
[
2.77227,
4.11554,
6.09407
],
[
-0.00292722,
1.03436,
0.965025
],
[
-1.07929,
1.52974,
4.21805
],
[
3.76116,
3.78282,
2.62783
],
[
2.79411,
3.3776,
5.42698
],
[
0.0628648,
2.13135,
1.57451
],
[
-1.01554,
0.623966,
5.04049
],
[
3.82744,
4.64571,
1.99417
],
[
4.26252,
0.916565,
0.0678761
],
[
-1.41854,
4.43191,
6.92288
],
[
-0.422325,
3.7748,
3.42368
],
[
3.09839,
1.62173,
3.42772
],
[
3.40921,
1.65618,
0.0595597
],
[
-0.824486,
3.619,
7.07275
],
[
0.414621,
4.53801,
3.42964
],
[
2.37764,
0.933805,
3.4259
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/0770/MD_6128271349992784112950770.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
|
PO_1090500762579240892617783
|
10905007625792408926177834934807162859618310275733371092970829495264373055434886015027753056472939809609237231138733483104973248662885642380033112413548911
| 2025-04-16T21:13:40
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,628.099492
|
[
[
0.02846833,
0.75432628,
-2.21085249
],
[
0.50596684,
-1.82873624,
-1.03527814
],
[
-0.7424652,
1.16510865,
-0.46976155
],
[
-2.27098104,
-2.05734355,
-0.74479032
],
[
-1.48107598,
-0.34078643,
0.02878602
],
[
0.38862713,
0.61627454,
0.50494979
],
[
-0.32622489,
-0.62787014,
-1.08672319
],
[
1.70925751,
0.8667429,
0.84907248
],
[
2.73585187,
2.23807576,
3.28010912
],
[
-0.80696338,
2.32824898,
2.68501624
],
[
0.76400616,
-1.21188725,
-0.39745945
],
[
-0.83726742,
0.92159703,
-0.96203853
],
[
-1.33486389,
-3.64950009,
-3.7524079
],
[
-0.15267889,
-2.13582094,
-2.42232344
],
[
-0.33827521,
1.85666083,
-0.1297236
],
[
-0.72994703,
-1.73600412,
0.81958196
],
[
1.1996732,
-1.14883939,
1.01528112
],
[
0.42027381,
-0.67950404,
2.34386795
],
[
2.11928212,
-0.9781192,
1.79418813
],
[
0.46339096,
0.51559412,
0.84261104
],
[
-0.18453481,
1.25648828,
0.27115016
],
[
-1.36578937,
2.47155665,
-0.73237751
],
[
-1.58232521,
-0.42235318,
0.1217574
],
[
1.81859439,
1.82609057,
-0.61263529
]
] |
[] | null | null | null | null | null | null | 5.40197
| 2.332598
| null |
CO_4114154747363952781330422
|
4114154747363952781330422495996602179059744333626219688685158671420229845287843432552625540772924834662387994524982500335366997359112503181404357279316919
|
8970684868896079688550107101223904763873048566332606305599909366094702345348828058169340298175327618205077887921243423894035075441197509894470672670386329
|
[
[
5.69261,
0,
0
],
[
0,
5.67248,
0
],
[
-2.778490439376264,
0,
7.395973182340151
]
] |
[
[
1.74302,
5.71788,
6.76817
],
[
1.17042,
0.0598976,
0.70192
],
[
-0.465486,
2.55726,
4.6765
],
[
3.28307,
3.05284,
2.74832
],
[
1.06885,
5.89311,
5.96021
],
[
2.07157,
-0.0914073,
1.26067
],
[
0.205598,
2.58867,
5.5673
],
[
2.39864,
3.07043,
2.01378
],
[
2.59372,
4.67556,
6.55605
],
[
0.332915,
1.14374,
0.82248
],
[
-1.55967,
1.66729,
4.55842
],
[
4.41879,
3.88503,
2.77009
],
[
2.52762,
4.02142,
5.83529
],
[
0.494393,
1.98709,
1.68425
],
[
-1.51545,
0.64035,
5.05837
],
[
4.61212,
4.7968,
2.09743
],
[
4.80811,
1.14848,
0.127172
],
[
-1.8721,
4.64542,
7.20916
],
[
-0.341656,
3.64207,
3.73863
],
[
3.13783,
1.87932,
3.56943
],
[
4.01189,
1.83613,
0.216912
],
[
-1.21134,
3.66274,
7.30301
],
[
0.649091,
4.20168,
3.7524
],
[
2.23206,
1.13281,
3.59471
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/0770/MD_6128271349992784112950770.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
|
PO_1092080069390628452964322
|
10920800693906284529643225775872249616375734941540956193698975698091643287901016529263498727223983965144740694416607502149459176741320968773268205465997926
| 2025-04-16T17:47:31
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,628.169567
|
[
[
-3.94227441,
2.52725598,
0.25950339
],
[
0.9802082,
-5.02282349,
-1.53542242
],
[
1.34065631,
2.00037122,
-0.90365749
],
[
0.41840135,
-1.54062496,
2.75865936
],
[
2.84065436,
-0.24053069,
0.99210827
],
[
-0.43275032,
1.16975535,
0.11856905
],
[
0.43868946,
-0.11898272,
0.76561809
],
[
-1.70199166,
0.30493537,
-1.81455312
],
[
1.69449614,
-2.00945979,
0.32705685
],
[
-3.01159165,
1.22172896,
-0.58982995
],
[
-3.46460529,
-4.85047346,
0.50534917
],
[
1.06549094,
-3.43205644,
2.81783716
],
[
0.97840026,
0.01855593,
0.04993138
],
[
0.05032521,
0.88606419,
0.21227936
],
[
-0.32478368,
1.5622932,
-1.17848842
],
[
0.88432083,
3.3741047,
-1.88804486
],
[
1.93930902,
0.28868353,
2.20996249
],
[
-2.26960512,
4.25878221,
-1.05833076
],
[
-2.30644565,
0.75071205,
-2.60817216
],
[
0.46076663,
-0.40345759,
0.94304783
],
[
0.47220588,
-1.42015432,
-1.34502363
],
[
0.57692394,
-1.40336447,
0.35687577
],
[
1.89356455,
1.11963491,
0.45662554
],
[
1.41963472,
0.95905034,
0.14809909
]
] |
[] | null | null | null | null | null | null | 5.982137
| 2.830074
| null |
CO_6164818294791439851255743
|
6164818294791439851255743017316258352345002145266927929444202651818183053941904440214606451016089627531019802160038318315751109177932729449482766130501207
|
901241966435094989387077052802049465623320598054637986080585267808971787420136894671655952308213704399400261839812096397772044094448032305567480853075681
|
[
[
5.42112,
0,
0
],
[
0,
5.40195,
0
],
[
-2.645978067301402,
0,
7.043242816129509
]
] |
[
[
1.62659,
5.39949,
6.28929
],
[
1.25957,
-0.0729235,
0.682039
],
[
-0.330194,
2.51062,
4.41726
],
[
3.03874,
2.99708,
2.54857
],
[
0.535172,
5.43096,
5.78711
],
[
2.21357,
-0.293658,
1.17392
],
[
0.530437,
2.23855,
4.97372
],
[
2.22373,
3.23982,
1.97757
],
[
2.40567,
4.2967,
6.21635
],
[
0.427376,
0.955736,
0.832633
],
[
-1.36724,
1.69957,
4.28318
],
[
4.05067,
3.90646,
2.7091
],
[
1.9396,
3.49682,
5.63067
],
[
0.625059,
1.64898,
1.61548
],
[
-1.34897,
0.74257,
4.9305
],
[
3.99626,
4.55657,
1.94761
],
[
4.59133,
1.06018,
0.0939583
],
[
-1.76944,
4.16284,
6.92819
],
[
-0.325787,
3.64758,
3.65142
],
[
2.97386,
1.87076,
3.36476
],
[
3.97465,
1.934,
0.485684
],
[
-1.02484,
3.54542,
6.51466
],
[
0.422522,
4.35628,
3.58203
],
[
2.10257,
1.14353,
3.31648
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/0770/MD_6128271349992784112950770.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
|
PO_5326285584756880888414316
|
5326285584756880888414316847728626872214512995189367880997059981842881016723964622804327272072192553322885126838909590605908552599403181104660646504137387
| 2025-04-17T18:26:41
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,626.858818
|
[
[
3.29191419,
-0.3129098,
1.2600621
],
[
1.31183933,
1.85029395,
-2.2700484
],
[
-1.61247637,
-2.60170716,
1.06486122
],
[
3.23650532,
3.14266249,
1.87375041
],
[
0.71960167,
1.7925934,
0.93747477
],
[
-4.51056461,
-0.13993424,
3.36781907
],
[
2.20052781,
0.43825335,
-1.41781912
],
[
-2.49246891,
-1.69658224,
0.11293417
],
[
2.00103976,
-1.96369883,
-0.05685715
],
[
5.31581991,
-3.28724515,
-4.6580615
],
[
0.55985664,
0.59888631,
-1.67312036
],
[
-1.45593159,
-2.54237904,
-1.36921338
],
[
-3.90524082,
1.9169545,
-1.18542688
],
[
1.21578991,
-0.90626054,
-0.30458935
],
[
3.04776136,
2.202556,
-0.59152941
],
[
-2.10577791,
-2.63948307,
-0.98866607
],
[
-0.38261632,
-0.07925668,
-1.74690445
],
[
-0.25626341,
1.03540725,
-1.00861818
],
[
-0.27255749,
1.46877429,
2.28034843
],
[
0.84349293,
0.37973993,
-0.40664596
],
[
-1.67353248,
-0.28043735,
1.48750355
],
[
-3.80533002,
0.50397345,
3.90062467
],
[
-0.06559318,
0.09600299,
-0.10487054
],
[
-1.20579573,
1.02379617,
1.49699236
]
] |
[] | null | null | null | null | null | null | 7.794964
| 3.102409
| null |
CO_1051130084820420428685195
|
10511300848204204286851954749734032741336068903589866678782064434235617508496242706546913504139751850910159170016982484911605578091283450829182907109631337
|
9824412131615488850008120383236856972324019863310327325181887260909855451610139588837689884209425046486582681520279905911089770080469814754217017305505568
|
[
[
5.48788,
0,
0
],
[
0,
6.48733,
0
],
[
-1.4739169131684875,
0,
6.0780516333094665
]
] |
[
[
1.20677,
2.2734,
0.173693
],
[
3.0803,
4.05354,
5.99934
],
[
0.602843,
5.83645,
2.88147
],
[
2.92763,
0.861235,
2.95704
],
[
0.220455,
2.3577,
1.15691
],
[
4.23846,
4.02656,
4.96936
],
[
1.50759,
5.71997,
1.8329
],
[
2.12515,
0.829605,
4.09015
],
[
-0.220452,
3.19829,
5.1397
],
[
4.64834,
3.38519,
1.09037
],
[
0.978749,
6.48177,
4.08993
],
[
2.75376,
0.030425,
1.88699
],
[
2.30225,
1.63734,
0.478396
],
[
2.22951,
4.78446,
5.87178
],
[
-0.4116,
5.1436,
2.92119
],
[
3.82619,
1.68703,
3.1234
],
[
0.422144,
1.94545,
2.19702
],
[
4.13429,
4.66003,
4.15007
],
[
1.41118,
5.0316,
0.883553
],
[
2.23003,
1.366,
5.0269
],
[
0.67676,
3.23989,
4.4012
],
[
4.03769,
3.34184,
1.84466
],
[
0.352013,
6.40255,
4.9698
],
[
3.52661,
-0.208975,
1.06757
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/0770/MD_6128271349992784112950770.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
|
PO_1095184096914597665224320
|
10951840969145976652243201978208351976959964240301695220906989360420130373148638278232597372709438151870114855248406430793594952078630845694389171427649250
| 2025-04-16T15:43:39
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -25,256.684564
|
[
[
0.35038459,
-0.67027603,
-0.82530176
],
[
0.81656095,
-0.95382723,
0.21373035
],
[
1.20476748,
-2.42940289,
1.57509879
],
[
-2.41650473,
-2.75761577,
1.48288055
],
[
-2.76402301,
0.79903949,
1.68973123
],
[
-2.3368038,
1.99540458,
-0.24073232
],
[
-1.50771975,
2.92635012,
-3.84444286
],
[
2.49436456,
1.17105495,
-1.65509694
],
[
0.93378201,
0.95981483,
1.23954786
],
[
2.8228796,
0.43597528,
0.80448284
],
[
-0.52320558,
-0.31276163,
2.15630261
],
[
2.07692935,
-0.025641,
1.78356611
],
[
1.81806082,
-1.22097015,
-1.60873301
],
[
0.61697584,
-0.34111048,
-0.71377389
],
[
-0.06398012,
0.69210228,
-0.13964463
],
[
0.03162911,
1.0416447,
-0.56389451
],
[
-0.34622245,
-0.59873705,
-1.9342802
],
[
-0.69081817,
-0.44280124,
-0.01147323
],
[
1.36659977,
-1.77284792,
2.39736756
],
[
-0.15383911,
0.27833842,
-0.18388376
],
[
1.04198154,
0.04410539,
0.86236473
],
[
-2.49128595,
0.40939353,
0.00680286
],
[
-0.40415132,
0.75518281,
-1.51453146
],
[
-2.08636756,
0.07197778,
-1.17988064
],
[
-1.95140177,
2.22828974,
-0.13979901
],
[
1.29532486,
-0.95578324,
-0.10177143
],
[
-1.48226727,
3.10716621,
0.06558695
],
[
-4.20213293,
-3.71278147,
-0.87812165
],
[
3.53135907,
4.96673523,
-3.95494257
],
[
-0.32801197,
2.00120481,
-0.60890813
],
[
-1.29227035,
-2.10476614,
-1.24276837
],
[
-0.31821214,
1.90192366,
0.53515472
],
[
3.39803194,
-0.87114058,
-0.66027069
],
[
3.18672097,
2.1282623,
-0.86809171
],
[
0.9256417,
-0.56546832,
1.82655398
],
[
3.26772083,
-0.43979335,
-0.65919645
],
[
0.78540458,
-0.39222022,
0.30634183
],
[
-0.22324292,
-0.68403866,
-0.06115086
],
[
0.67139685,
-0.72338564,
-0.29804058
],
[
3.10275073,
3.04697183,
1.38688064
],
[
-3.1831749,
-5.35024464,
3.22762754
],
[
-0.750512,
-2.22314506,
1.62588196
],
[
0.34581097,
1.3141288,
1.44341303
],
[
0.26357862,
-1.58480313,
-1.55654421
],
[
-2.48012123,
-0.4694936,
0.35910599
],
[
-3.01255761,
-0.64568446,
1.01625397
],
[
-0.58040712,
-0.40893965,
-0.47506834
],
[
-0.759423,
0.38261283,
-0.08433288
]
] |
[] | null | null | null | null | null | null | 7.265021
| 2.578539
| null |
CO_2876542500368326088500227
|
2876542500368326088500227842131239877916127544264752939444551967209533251096654092344276996942674487857775504498949244600307937784776947047333520339634383
|
4867311325562961045700408796601565256643773572162017420894953592516971617214187182925479503216460081285147356997851104819323985012996063485610873883968011
|
[
[
9.95149,
0,
0
],
[
0,
6.0021,
0
],
[
-0.8779922049564315,
0,
6.897736018443713
]
] |
[
[
3.57058,
3.66381,
4.21978
],
[
5.63181,
2.27613,
2.96114
],
[
5.0612,
0.850743,
6.38625
],
[
3.99199,
5.302,
0.625654
],
[
4.94903,
3.70563,
4.71598
],
[
4.40181,
2.14813,
2.42721
],
[
3.78637,
0.796003,
5.8848
],
[
5.1889,
5.276,
1.25164
],
[
3.30638,
2.87411,
2.99893
],
[
5.91682,
2.98029,
4.08534
],
[
6.22949,
6.00294,
0.587808
],
[
2.7961,
0.0195059,
6.40332
],
[
2.73393,
4.21703,
4.82611
],
[
6.43391,
1.7144,
2.55791
],
[
5.90292,
1.25903,
5.86614
],
[
3.28995,
4.55243,
1.06716
],
[
5.13843,
4.20988,
5.7308
],
[
4.38074,
1.72907,
1.43767
],
[
3.4457,
1.4704,
4.94068
],
[
5.40106,
4.64424,
2.11056
],
[
2.31292,
2.86297,
2.47629
],
[
7.04785,
2.93582,
4.37629
],
[
7.16681,
5.85774,
1.19069
],
[
1.83199,
-0.0211248,
6.06259
],
[
0.597964,
1.95551,
0.302298
],
[
8.16379,
4.26595,
6.45216
],
[
8.70326,
4.7905,
3.02764
],
[
0.582465,
0.889361,
3.69407
],
[
9.16247,
2.04059,
0.586573
],
[
-0.419518,
4.1952,
6.15434
],
[
0.0723205,
4.73017,
2.63351
],
[
9.19408,
0.976523,
4.05966
],
[
0.289925,
3.09182,
6.59005
],
[
8.42819,
3.13563,
0.151014
],
[
8.28123,
6.02688,
3.59558
],
[
0.904172,
-0.249587,
2.99465
],
[
1.09551,
1.04997,
0.536282
],
[
7.65219,
5.20652,
6.22962
],
[
7.85059,
4.15991,
2.81484
],
[
1.29406,
1.49906,
3.99269
],
[
8.65942,
1.36895,
1.0303
],
[
0.0419206,
5.0962,
5.53708
],
[
0.317235,
3.86319,
1.93705
],
[
8.88509,
1.84415,
4.76239
],
[
1.45487,
3.13339,
6.39297
],
[
7.43174,
3.33872,
0.177434
],
[
7.30607,
6.17642,
4.03091
],
[
1.98167,
-0.419009,
2.76998
]
] |
[
true,
true,
true
] |
C24H24
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 48
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/9662/MD_8722039970351817256879662.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "2x3x3"}, "hash": "8722039970351817256879662738631659993212395373612882128442077748034676800707913967084172404101594382041547921188924448225831010954248762267687827140449371", "id": "MD_8722039970351817256879662"}
|
PO_5441076806421265460611469
|
5441076806421265460611469084900288190451643603425658141249305537239652634977613077598101768997902237952233289834400633185378232913739034905383063516764533
| 2025-04-16T18:46:05
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -25,253.869948
|
[
[
-5.0145793,
2.14730792,
-3.21726794
],
[
1.47040899,
5.24771089,
3.67936527
],
[
-2.65004456,
0.25362061,
0.8134138
],
[
0.49761307,
-2.32802195,
0.50766672
],
[
-3.03156312,
-4.53941227,
0.11640504
],
[
2.57082307,
-4.87623869,
3.52973774
],
[
3.87955236,
4.18265414,
-0.07419466
],
[
1.57817361,
0.02427057,
-1.07688567
],
[
0.8671584,
-0.87197603,
0.14656299
],
[
0.52674778,
-1.60193596,
-0.22964075
],
[
1.13266533,
-3.30712813,
0.05138926
],
[
0.96764599,
-1.86985932,
0.28255246
],
[
2.78766937,
7.22800689,
-0.98979904
],
[
0.97522828,
3.33058611,
-0.18444753
],
[
-1.56699091,
-3.62461283,
0.05840556
],
[
0.69297184,
-0.07135727,
-1.06716457
],
[
4.08795781,
-2.93170752,
3.40855465
],
[
-1.16533327,
-2.07528469,
-3.65076104
],
[
0.16616179,
0.0189276,
-0.21034507
],
[
-2.97682935,
-3.43401222,
1.64662649
],
[
-1.84221334,
-3.95921663,
1.00703356
],
[
-1.82757617,
4.09197254,
-3.20820561
],
[
-1.90012937,
4.11792508,
1.7408658
],
[
1.2851724,
-2.8716042,
-2.3157372
],
[
0.3409045,
0.87290325,
0.51190038
],
[
0.27489532,
2.25978253,
3.03412982
],
[
0.41084999,
1.35188872,
-0.70797133
],
[
1.89071543,
3.0286971,
-2.88224811
],
[
-0.14968528,
1.22591525,
-0.97532238
],
[
1.10011973,
-2.25142208,
1.77512076
],
[
0.84170408,
-1.29729505,
-1.13168881
],
[
-2.18330921,
2.90033844,
2.99171245
],
[
-5.03509658,
-1.3063483,
-5.78671172
],
[
-1.06041149,
1.26155665,
-2.7617966
],
[
1.59577618,
2.28845989,
-0.03218766
],
[
1.85058837,
2.6917972,
-1.70456598
],
[
5.5490176,
4.66722018,
0.7817665
],
[
-0.53776168,
-4.07374239,
0.5612222
],
[
0.4398704,
-0.37807427,
0.1213063
],
[
-0.87020176,
-1.71843841,
-0.4030319
],
[
2.64438242,
-0.98940637,
2.7108014
],
[
2.22146004,
-1.90106582,
2.55314205
],
[
-0.12202405,
-0.29120375,
-0.40020813
],
[
-3.20790886,
1.52251447,
2.22332751
],
[
-6.0660171,
-1.41948234,
-2.68752886
],
[
0.77628661,
0.58001724,
0.43545066
],
[
-0.85851108,
-0.66652058,
0.29972242
],
[
-1.35633426,
-0.63870623,
0.70952878
]
] |
[] | null | null | null | null | null | null | 7.809922
| 3.625163
| null |
CO_1290614059415617341166037
|
12906140594156173411660373736816942762034640493867389839594197621701733044293809331449972793091451107084764179391628393323014010526915138521275406536374571
|
2271010834698478760087371141061624100749187825986341458421025603552432027793580007565940361884979782979607361200085688220794183400916825110231580918336325
|
[
[
7.22576,
0,
0
],
[
0,
9.12268,
0
],
[
0,
0,
6.63179
]
] |
[
[
6.84379,
1.22408,
0.0434884
],
[
0.402807,
7.61915,
6.41424
],
[
4.23734,
7.90617,
3.43513
],
[
3.17929,
1.40353,
3.30544
],
[
0.457008,
5.82965,
3.10166
],
[
6.6642,
3.29969,
3.33544
],
[
3.05932,
3.28448,
6.5914
],
[
4.02617,
5.9355,
0.186263
],
[
6.39908,
2.25194,
0.103677
],
[
0.682127,
6.61885,
6.39941
],
[
4.26834,
6.91643,
3.22443
],
[
2.71147,
2.44299,
3.15219
],
[
0.722027,
6.71063,
2.90808
],
[
6.28321,
2.13121,
3.42231
],
[
2.79552,
2.32321,
6.57809
],
[
4.27993,
6.96981,
0.418504
],
[
0.580042,
0.793411,
0.800792
],
[
6.67185,
8.18524,
5.62252
],
[
3.04887,
8.2025,
4.1674
],
[
4.43729,
1.01846,
2.72418
],
[
6.52701,
5.50832,
2.44678
],
[
0.584265,
3.65841,
4.12071
],
[
4.21229,
3.64356,
5.82905
],
[
3.01864,
5.51639,
0.966399
],
[
1.0048,
1.3878,
1.56891
],
[
6.36811,
7.47289,
4.63801
],
[
2.58835,
7.34658,
4.74177
],
[
4.73254,
1.54853,
1.94227
],
[
5.88013,
6.17034,
1.96165
],
[
1.11491,
3.10617,
4.78259
],
[
4.62744,
3.04869,
5.0923
],
[
2.48337,
6.1613,
1.47845
],
[
1.04629,
8.5957,
0.811676
],
[
6.19132,
0.370828,
5.78536
],
[
2.47765,
0.333617,
4.06961
],
[
4.93437,
8.75274,
2.6802
],
[
5.97298,
4.18037,
2.62274
],
[
1.06109,
5.01336,
3.98573
],
[
4.65404,
5.02025,
5.93617
],
[
2.61549,
4.22524,
0.879986
],
[
1.57751,
8.15161,
1.52879
],
[
5.38386,
0.883773,
4.98088
],
[
1.62445,
0.622305,
4.68336
],
[
5.9224,
8.37179,
1.96334
],
[
5.12504,
3.79406,
2.40718
],
[
1.93093,
5.23896,
4.5436
],
[
5.54391,
5.4002,
5.37855
],
[
1.88819,
3.95244,
1.58189
]
] |
[
true,
true,
true
] |
C24H24
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 48
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/0770/MD_6128271349992784112950770.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
|
PO_5476164637417990550526564
|
5476164637417990550526564196709442679547661476366069336525229333838214778317932885097826824699331583261356135882711580180165041593942489780571890582273910
| 2025-04-16T21:13:40
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,627.894001
|
[
[
1.74072765,
-0.72016836,
1.73199945
],
[
-0.27176013,
-0.42435816,
1.28192938
],
[
0.93121274,
2.3700037,
2.51210076
],
[
-0.27562684,
-1.29622625,
0.29900438
],
[
0.97187269,
-3.21211618,
0.10840408
],
[
2.62536565,
-0.84768241,
-3.12302946
],
[
-3.16671208,
-0.45465139,
-0.16056898
],
[
-2.02017499,
-0.46012276,
-1.803325
],
[
-0.49445854,
0.18274008,
1.97800166
],
[
1.26420587,
0.97233995,
-1.73690053
],
[
2.1643267,
-1.55098154,
-2.24267532
],
[
0.49517162,
1.7494255,
2.53182014
],
[
-3.2331287,
1.94820147,
-0.72657181
],
[
-3.21237971,
1.52697075,
0.2027334
],
[
1.03164546,
0.00702215,
-0.7344285
],
[
0.30913888,
0.63169206,
-0.06193138
],
[
1.03485582,
2.27524686,
-2.76644151
],
[
-0.24558547,
-0.69965018,
2.01312081
],
[
0.54848247,
-0.94139748,
-1.24287621
],
[
0.25126529,
-0.27645681,
0.25593697
],
[
1.97984919,
-0.86562132,
-1.15144378
],
[
-2.19716914,
-0.24615749,
2.13628012
],
[
-0.58387144,
0.77876544,
1.33565278
],
[
0.352747,
-0.44681764,
-0.63679144
]
] |
[] | null | null | null | null | null | null | 4.167064
| 2.447423
| null |
CO_2592479258617148698141984
|
2592479258617148698141984870153026735800908701924292421403790202609499653444525893575438227628387230653344950430738989676383359847350189606389433143920940
|
10159214992532997632901911856959354197068295053949173910051965060519043050830502304122697463141285277526756654702406149297870798259377753593454680845249466
|
[
[
5.41296,
0,
0
],
[
0,
6.39876,
0
],
[
-1.4537932260496578,
0,
5.995066759285683
]
] |
[
[
1.1268,
2.40685,
0.117139
],
[
2.86415,
3.98068,
5.8585
],
[
0.923793,
5.47822,
2.80226
],
[
3.04139,
0.86891,
3.06649
],
[
0.14953,
2.44089,
1.20803
],
[
3.79547,
4.13779,
4.94116
],
[
2.00339,
5.49084,
1.89575
],
[
2.13767,
0.800058,
4.13364
],
[
-0.517399,
3.27032,
5.01888
],
[
4.43156,
3.15184,
0.969778
],
[
0.96886,
6.3871,
3.9304
],
[
2.97758,
0.0252192,
1.92297
],
[
2.1579,
1.74296,
0.2887
],
[
2.04248,
4.50854,
5.6078
],
[
-0.0177935,
4.90702,
2.76757
],
[
3.90038,
1.48366,
3.20391
],
[
0.0786507,
1.65023,
2.15367
],
[
3.7091,
4.73988,
3.96347
],
[
1.76029,
4.9102,
1.05463
],
[
2.17429,
1.56041,
4.90148
],
[
0.144908,
3.5458,
4.26905
],
[
3.59138,
3.09123,
1.53363
],
[
0.118843,
6.21412,
4.53084
],
[
3.71514,
0.21871,
1.17811
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/2427/MD_8957425062916214148262427.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"}
|
PO_5499179165672736013424672
|
5499179165672736013424672567356611144308577353176749362308530284579275381012562074806238104493403687321417928754704623116996971063089012173924209750350570
| 2025-04-16T21:21:56
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -25,255.410592
|
[
[
2.94523357,
-0.16321662,
3.41273914
],
[
-1.56837355,
2.38183724,
-1.96441443
],
[
0.01282226,
-2.69178848,
1.50724925
],
[
-1.09948422,
2.41633007,
0.46872922
],
[
-2.45364467,
1.37234966,
0.21614679
],
[
1.81409201,
6.51684657,
0.37123436
],
[
1.67329606,
5.29870075,
-1.31144738
],
[
2.36131111,
1.40705086,
-0.30587734
],
[
-0.37074657,
1.39192251,
-0.27104567
],
[
0.30787072,
-1.81132106,
-0.18942789
],
[
-0.29317822,
-0.86279851,
0.84088926
],
[
1.26935476,
-0.7979723,
0.023139
],
[
0.54008096,
-0.77738031,
-0.54955934
],
[
-0.87169203,
-3.71766072,
0.17267268
],
[
-1.78731453,
-3.81693377,
-0.04723198
],
[
-1.21213829,
-3.25053448,
-0.82907493
],
[
-1.45593341,
3.54670249,
-1.3053617
],
[
3.05531721,
0.29820333,
4.4873316
],
[
-1.33860475,
-0.76049081,
1.21092473
],
[
-0.84243786,
-5.02794268,
1.94670977
],
[
1.23523472,
0.96974706,
0.10358403
],
[
0.17668462,
-0.34842487,
-2.48897033
],
[
-0.12455763,
-0.3178589,
-0.02332545
],
[
-3.62800905,
-0.72747277,
0.9544796
],
[
-0.42740147,
-2.83520832,
-0.76718186
],
[
-0.73342269,
-2.29809318,
-2.28358524
],
[
0.72211902,
0.28697697,
-0.09574224
],
[
0.51875337,
1.53629028,
-1.82467813
],
[
0.69933374,
-0.04160152,
0.3684172
],
[
0.74196661,
-0.68704791,
1.57058292
],
[
-0.21493531,
1.06702074,
1.42074195
],
[
0.0087323,
1.22014399,
0.94180963
],
[
-1.93931529,
1.54245964,
-1.8150202
],
[
1.88761962,
-2.38570955,
4.83348351
],
[
0.34452595,
0.44457497,
-1.3447648
],
[
0.05154798,
6.79290957,
-2.54346762
],
[
-0.43278029,
-2.24319813,
-0.55397062
],
[
1.53655521,
-1.56811337,
2.87751512
],
[
-1.80233059,
0.12329768,
1.33961265
],
[
3.29437131,
-2.37607161,
-2.31442047
],
[
2.01642596,
-0.99701613,
2.65982468
],
[
-3.41933838,
1.1248428,
-6.91303973
],
[
0.42811699,
-0.44956431,
-0.21834195
],
[
0.32750067,
-0.70770375,
-0.03741643
],
[
-0.57398128,
0.22097865,
0.02253782
],
[
-1.93577913,
0.15136784,
-1.58693359
],
[
0.92367056,
0.24792197,
-1.33294019
],
[
-0.36713808,
1.3026484,
1.16688455
]
] |
[] | null | null | null | null | null | null | 7.794053
| 2.935297
| null |
CO_7384882749537968511526691
|
7384882749537968511526691328902032812578887670622316262311564681980858306527718449030450619216857846689337675010789862688957024182547243981531126390086797
|
10960689585373499314548393149088438003568836831028024447075380070039512146539822795993992371974601406035937787263958128455030237734217370523095867682036323
|
[
[
7.31119,
0,
0
],
[
0,
9.23054,
0
],
[
0,
0,
6.7102
]
] |
[
[
6.56487,
1.52483,
-0.440131
],
[
0.167252,
8.19519,
7.01608
],
[
4.12821,
7.84661,
3.84156
],
[
2.90631,
0.929553,
3.26284
],
[
0.569046,
6.12019,
3.02238
],
[
7.02965,
3.37696,
3.3732
],
[
3.27829,
3.17025,
6.82462
],
[
4.53969,
5.69016,
-0.105477
],
[
6.26118,
2.48696,
-0.696869
],
[
0.492257,
7.28191,
7.39616
],
[
4.66891,
6.9345,
3.97435
],
[
2.25713,
1.83184,
3.04545
],
[
0.692635,
7.21865,
3.0766
],
[
6.84131,
2.39949,
3.34861
],
[
2.77668,
2.33684,
7.02723
],
[
5.06211,
6.80187,
-0.0276284
],
[
0.107368,
1.32152,
0.707744
],
[
6.72232,
8.44467,
5.78491
],
[
3.13096,
8.29883,
4.68527
],
[
4.01986,
0.615729,
2.52481
],
[
6.66359,
5.62387,
2.45718
],
[
0.802665,
3.95766,
4.05826
],
[
4.10433,
3.44721,
5.69858
],
[
3.89799,
5.30061,
1.02256
],
[
0.388397,
2.35565,
1.23
],
[
6.83148,
7.6689,
5.1451
],
[
2.71167,
7.65725,
5.47429
],
[
4.46255,
1.13414,
1.75928
],
[
5.99394,
6.22462,
1.83389
],
[
1.53657,
3.26901,
4.35749
],
[
4.25802,
2.69195,
4.85614
],
[
3.86518,
5.90223,
1.87999
],
[
0.534134,
9.28685,
1.05693
],
[
6.36513,
0.487768,
5.4518
],
[
2.47432,
0.231938,
4.42016
],
[
4.53667,
8.44838,
2.75912
],
[
6.33186,
4.31415,
2.59777
],
[
1.28969,
5.26765,
3.79032
],
[
4.73592,
4.70428,
5.60662
],
[
3.01032,
4.19459,
1.075
],
[
1.04528,
9.32284,
1.92547
],
[
5.9821,
0.638599,
4.60702
],
[
1.63579,
0.635543,
5.00217
],
[
5.35341,
8.21255,
2.1104
],
[
5.57726,
3.89156,
1.95525
],
[
2.26828,
5.47595,
4.39986
],
[
5.29447,
4.93953,
4.76142
],
[
2.46259,
3.68691,
1.84123
]
] |
[
true,
true,
true
] |
C24H24
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 48
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/3662/MD_9227642908899945704603662.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x2x3"}, "hash": "9227642908899945704603662841450792353844238779400398652070414283727933236316402064006659331259392495544732672518448774084617953389209290526302229448696907", "id": "MD_9227642908899945704603662"}
|
PO_1045478231354925554316211
|
10454782313549255543162112913482300517428357729268777736724514299756417021423329617199994593773331729712972804239192705457141588644153180064217948357017386
| 2025-04-16T20:39:54
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,627.691706
|
[
[
1.79839753,
-0.40156433,
-0.90407198
],
[
-1.08577935,
0.84908977,
0.37398983
],
[
-1.09344276,
2.73387927,
4.5855918
],
[
1.62863526,
2.83247387,
1.4845066
],
[
-2.32866605,
-0.06190447,
3.85239782
],
[
0.39867456,
-0.40981833,
1.456528
],
[
4.49347131,
0.75855252,
-5.5502093
],
[
-1.19010752,
-3.84473095,
-1.18435822
],
[
0.03541024,
-0.39827356,
2.81043049
],
[
3.5625807,
-0.25604375,
-3.60685383
],
[
2.65986803,
2.76978427,
0.73276601
],
[
-5.73775776,
-2.60130639,
4.05593868
],
[
-3.51595956,
2.10270959,
-0.88657881
],
[
1.01097246,
-1.00972715,
-1.14821387
],
[
-3.3541047,
-2.58164809,
0.22103151
],
[
-1.09531139,
-0.57878037,
-0.2026133
],
[
0.13018395,
-0.35794851,
-0.58137816
],
[
-0.24879843,
0.50241013,
-0.44689074
],
[
0.4397608,
0.66160337,
0.59624731
],
[
-0.02683285,
0.47908719,
0.07605061
],
[
0.78726778,
-0.0401381,
-2.10363203
],
[
-0.44623724,
-0.07171688,
1.45984512
],
[
-0.49533547,
-0.92640904,
-0.92586856
],
[
3.67311045,
-0.14958006,
-4.16465499
]
] |
[] | null | null | null | null | null | null | 7.492616
| 3.100776
| null |
CO_3295923269634012453732173
|
3295923269634012453732173727094554948786517820979998773207273868807617851408627329147263397452758010720527244749493488473339850123187414547651801523256695
|
5054121791670281082818942177301947820201478815263946846649116198586971836890784653627863154928906493719844813814804739172111874092055908361575407603693270
|
[
[
5.68404,
0,
0
],
[
0,
6.71921,
0
],
[
-1.526600485664265,
0,
6.295305042233429
]
] |
[
[
1.22779,
2.56627,
-0.0636736
],
[
2.9049,
3.9744,
6.25656
],
[
1.06727,
5.89765,
3.21624
],
[
3.22621,
0.875855,
3.23015
],
[
0.473764,
2.74456,
1.03932
],
[
3.64701,
3.85809,
5.04705
],
[
1.90631,
5.91877,
2.24584
],
[
2.27888,
1.02245,
4.27645
],
[
-0.833279,
3.16372,
5.03319
],
[
4.83565,
3.36534,
1.136
],
[
1.16003,
6.80239,
4.28671
],
[
3.04528,
0.110019,
2.14291
],
[
2.33779,
1.98009,
0.098504
],
[
2.00281,
4.64531,
6.41827
],
[
0.298754,
5.28586,
3.06551
],
[
4.16911,
1.48334,
3.32283
],
[
0.847487,
2.45225,
2.03403
],
[
3.29392,
4.29973,
4.14464
],
[
1.68964,
5.21927,
1.4008
],
[
2.51753,
1.57469,
5.16158
],
[
-0.158082,
3.17521,
4.25161
],
[
4.26477,
3.50041,
1.99846
],
[
0.581203,
6.96022,
5.21008
],
[
3.56741,
-0.0490862,
1.34005
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/2427/MD_8957425062916214148262427.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"}
|
PO_1046007634436350693618385
|
10460076344363506936183852735650938413198045896743871362135826948036659506482463278405011248310172825972464843253847326722989517078943193171535914343231528
| 2025-04-16T16:06:34
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -25,244.032663
|
[
[
-1.67728981,
-4.64407585,
0.70595529
],
[
-0.97768595,
0.95475217,
-1.03501799
],
[
-1.30457079,
-4.81431697,
0.06964397
],
[
6.45278853,
4.70681234,
-1.05687384
],
[
1.71788049,
6.64876629,
-0.36835969
],
[
-3.62234996,
0.0030256,
1.57801477
],
[
1.33050297,
2.57884321,
3.50295714
],
[
-0.34798163,
2.68161567,
3.95599811
],
[
3.32023508,
-0.56372122,
-0.68856775
],
[
-1.48589531,
0.01983483,
0.74566636
],
[
3.39137204,
3.05280027,
0.20678351
],
[
-1.11910757,
-1.39971261,
0.9498694
],
[
-1.65620239,
-2.66705846,
-0.39134459
],
[
0.60208212,
1.0186042,
0.85565877
],
[
0.86641125,
0.77201831,
-0.10857691
],
[
0.24507735,
-1.82955579,
-2.09043111
],
[
1.90967618,
3.25597971,
1.23237005
],
[
4.10750889,
-1.19139265,
1.85432222
],
[
-1.40070357,
-0.17720925,
1.59079355
],
[
-1.8980093,
-8.4495144,
3.75627217
],
[
-1.64478306,
-2.32459005,
-1.29239747
],
[
-5.44163499,
0.40184459,
-0.90706833
],
[
0.92915649,
-0.10215018,
4.26071359
],
[
1.51336359,
-1.07455986,
-3.75451512
],
[
1.72288921,
-0.60618657,
-0.41620165
],
[
-1.29619529,
1.94003812,
-1.21027669
],
[
-0.13021594,
2.9395558,
-1.31239431
],
[
0.26801797,
3.27453157,
-2.16759535
],
[
0.27689302,
-0.83544377,
2.60205384
],
[
2.81871195,
1.9882572,
-1.01814311
],
[
0.21902994,
0.18411743,
1.85170581
],
[
-1.01169967,
-0.15375761,
3.48536952
],
[
-1.51508054,
-3.92935031,
-1.56422609
],
[
-4.65597232,
2.11019467,
-0.1910844
],
[
-0.89783547,
-0.59755936,
2.05618414
],
[
2.98131863,
6.33944265,
-0.57785703
],
[
2.86468269,
-0.95800577,
-4.27171234
],
[
-1.16086028,
-1.56516594,
-0.59574556
],
[
0.7092134,
-0.46222957,
-4.82319098
],
[
1.25178972,
2.34673861,
-4.42561978
],
[
-0.70288966,
-1.50836957,
-0.51591383
],
[
1.43307436,
4.24484858,
-1.39980842
],
[
-2.25362273,
-1.11274605,
-1.17171794
],
[
-4.66511391,
-3.74268026,
-1.39582749
],
[
1.33724447,
-0.84686569,
2.10146522
],
[
1.22521547,
-0.32005893,
0.64655545
],
[
-0.64613154,
-0.91074816,
-1.30978481
],
[
-1.98230414,
-4.67559697,
2.05189968
]
] |
[] | null | null | null | null | null | null | 9.439614
| 3.833289
| null |
CO_7764068664021006265260594
|
7764068664021006265260594559155410602965001750102863334536950916543453740767852078161690482977690466069801889238620193128294172649937197973610075723440314
|
630568450892196340923762454141994373504348063336811795778190272660083293354147882634451413208781267408728021024718112592330042639119724826294781829628113
|
[
[
7.287,
0,
0
],
[
0,
9.2,
0
],
[
0,
0,
6.688
]
] |
[
[
5.48189,
-0.337195,
0.592266
],
[
0.968523,
9.30396,
7.19634
],
[
2.86474,
10.0103,
2.89439
],
[
5.15582,
-0.423172,
3.89984
],
[
1.0413,
5.43473,
3.76548
],
[
6.83974,
3.71995,
2.49107
],
[
3.15295,
3.464,
5.42172
],
[
3.5157,
5.72087,
0.458889
],
[
4.26766,
-0.347461,
0.758913
],
[
2.07761,
9.35531,
6.96108
],
[
1.70007,
9.83828,
2.52021
],
[
6.22438,
-0.660423,
4.06908
],
[
1.86166,
6.2913,
4.05034
],
[
6.19459,
3.01411,
1.88773
],
[
2.79257,
2.51429,
4.98289
],
[
3.63271,
6.63192,
1.22658
],
[
-1.32042,
0.901055,
0.48082
],
[
7.67426,
7.94212,
7.15098
],
[
4.13134,
10.6045,
2.78525
],
[
4.14886,
-1.13075,
3.47799
],
[
7.21978,
6.04088,
3.15344
],
[
0.641276,
3.12521,
3.21934
],
[
3.77405,
4.63964,
4.84264
],
[
2.8691,
4.64387,
1.00744
],
[
-2.16389,
1.6655,
0.53258
],
[
8.45951,
7.07551,
7.38162
],
[
4.28338,
11.4736,
2.28719
],
[
4.13288,
-2.32895,
3.92765
],
[
7.148,
6.98414,
2.49705
],
[
0.248505,
2.05693,
3.54243
],
[
3.97264,
4.71805,
3.73174
],
[
3.06135,
4.40869,
1.96863
],
[
0.162381,
10.4939,
0.641582
],
[
6.41729,
-1.65333,
7.38192
],
[
5.27226,
0.90418,
3.41359
],
[
2.93754,
8.58717,
3.3013
],
[
6.22899,
5.05497,
2.77872
],
[
1.33694,
4.13982,
3.81333
],
[
4.07294,
5.71425,
5.94441
],
[
2.84047,
3.55851,
0.175425
],
[
0.559414,
11.5353,
0.794684
],
[
6.01101,
-2.84265,
7.67541
],
[
6.20709,
1.50831,
3.73329
],
[
2.195,
8.17781,
2.83807
],
[
5.39437,
5.37059,
2.00517
],
[
2.25672,
3.88283,
4.12009
],
[
4.75573,
6.59564,
5.88297
],
[
2.36517,
2.77297,
0.497282
]
] |
[
true,
true,
true
] |
C24H24
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 48
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/3662/MD_9227642908899945704603662.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x2x3"}, "hash": "9227642908899945704603662841450792353844238779400398652070414283727933236316402064006659331259392495544732672518448774084617953389209290526302229448696907", "id": "MD_9227642908899945704603662"}
|
PO_5525189231482915782064677
|
5525189231482915782064677270193342251885239381587034425735769799152277521617562858774392879367421550249381280669193394485132063716887351012358052245821803
| 2025-04-16T18:33:43
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,627.472051
|
[
[
3.6293724,
1.81885399,
1.38056641
],
[
3.52206009,
-0.11159516,
1.84691878
],
[
-1.63288824,
1.85855671,
-2.63022026
],
[
0.35749816,
-3.36460293,
2.36580905
],
[
-0.68895201,
-0.47971379,
-0.46691205
],
[
-2.60774754,
1.34112752,
-1.27506402
],
[
1.12122191,
-0.21134856,
0.88862362
],
[
-0.17209154,
-0.72164159,
0.21366958
],
[
1.72464481,
5.82551183,
3.89327867
],
[
-0.60951531,
-1.21904241,
-0.94620732
],
[
-0.37844285,
-3.16899496,
1.89558459
],
[
-0.2142688,
3.98742604,
-3.28121462
],
[
-0.58697497,
-3.09444617,
-2.17371785
],
[
0.38551563,
0.22588521,
-0.24783882
],
[
0.21354888,
2.57221527,
-1.60839985
],
[
0.80114722,
-2.83076898,
3.07537089
],
[
-0.0357485,
-1.63127937,
0.76001019
],
[
-4.86470868,
-1.40655621,
-2.09227456
],
[
0.16655256,
-2.60460647,
0.48796372
],
[
-2.79466859,
2.52219593,
-2.2829921
],
[
-0.36056641,
-1.24862431,
-0.86594973
],
[
0.46133166,
0.56600308,
0.29000334
],
[
0.97493261,
1.24632865,
0.3662013
],
[
1.58874753,
0.12911667,
0.40679105
]
] |
[] | null | null | null | null | null | null | 7.215858
| 2.988602
| null |
CO_1229353999692878232944870
|
12293539996928782329448708870342787631472513607547011254477811311639435789001397948054066342318002180734028351441824152058033844713759490130474337996628226
|
10045701180411190601318579266149405081870300825255079634727880027123344882274241619742563456572019973269757271966590648369139383486724599101177900459981929
|
[
[
5.42112,
0,
0
],
[
0,
5.40195,
0
],
[
-2.645978067301402,
0,
7.043242816129509
]
] |
[
[
1.52575,
5.29246,
6.2458
],
[
1.11812,
-0.147307,
0.742665
],
[
-0.299343,
2.58551,
4.54716
],
[
3.09586,
3.06777,
2.56185
],
[
0.614723,
5.42316,
5.7215
],
[
2.10734,
-0.352382,
1.40185
],
[
0.427888,
2.43338,
5.2778
],
[
2.3506,
3.32845,
1.82287
],
[
2.43948,
4.19713,
6.11491
],
[
0.288948,
0.98253,
0.855437
],
[
-1.31562,
1.66865,
4.34728
],
[
4.12302,
3.92185,
2.76569
],
[
2.1506,
3.40256,
5.58866
],
[
0.362286,
1.67714,
1.68354
],
[
-1.3808,
0.665183,
5.01271
],
[
4.06646,
4.90294,
1.91436
],
[
4.6082,
1.08175,
-0.00754059
],
[
-1.66996,
4.27317,
6.86244
],
[
-0.317866,
3.75561,
3.71944
],
[
3.13931,
1.82952,
3.39014
],
[
4.08756,
2.04488,
0.211984
],
[
-1.12119,
3.33984,
6.77078
],
[
0.56641,
4.31001,
3.63571
],
[
2.19819,
1.21582,
3.27205
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/0770/MD_6128271349992784112950770.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
|
PO_5617128541735984936592010
|
5617128541735984936592010579315793805361360411410815626193246209097369142764676618246239686154126679173820426766396936830518735548868074328503916466183221
| 2025-04-16T17:32:57
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,627.905208
|
[
[
6.59110711,
1.95572605,
5.98025607
],
[
-0.94496942,
-2.3624783,
0.1833666
],
[
1.78044062,
-0.62835135,
-0.01957028
],
[
2.25512394,
1.88136218,
1.48469115
],
[
-4.63834106,
-0.71148686,
-4.90211401
],
[
-0.078457,
0.00890182,
-0.90620889
],
[
-2.81704758,
1.20957281,
-1.64088859
],
[
-2.20149745,
-0.85353862,
-1.03151601
],
[
-0.83516584,
1.03742385,
-0.06961585
],
[
2.4428967,
2.03316385,
1.07223666
],
[
-2.32406763,
4.18041057,
-2.86532435
],
[
1.44924254,
-2.37698288,
2.77444317
],
[
0.07640389,
-1.96574772,
-1.20088514
],
[
-0.30390146,
-1.99625177,
-1.4238212
],
[
0.2902649,
-2.88870113,
2.00793417
],
[
-0.36963994,
0.0139132,
-0.77578026
],
[
-3.71515211,
0.80304642,
-0.55529269
],
[
-0.20226705,
2.39719925,
1.92566865
],
[
1.12029239,
-0.25175973,
-0.90948044
],
[
1.5862397,
-1.30594338,
0.89222948
],
[
2.30194166,
-2.11117336,
0.09863599
],
[
-0.57659522,
0.96555633,
-0.55979791
],
[
-1.0076199,
-0.47735417,
0.86493946
],
[
0.12076821,
1.44349295,
-0.42410578
]
] |
[] | null | null | null | null | null | null | 9.112136
| 2.995002
| null |
CO_1035903824499010619421809
|
10359038244990106194218095791752830863969580025747017477247691120133562964160694119975686136223726998767951868843876102817605580524357335082479967079912029
|
3249377893284392205697667900957622364765639931495181205880509051975842662098365364764996652060403423972470739842174063961681692167899806310560701243506181
|
[
[
5.49615,
0,
0
],
[
0,
5.47672,
0
],
[
-2.682601842322305,
0,
7.140730449720741
]
] |
[
[
1.70361,
5.25186,
6.27716
],
[
1.05409,
0.218181,
0.934001
],
[
-0.127383,
2.74782,
4.31547
],
[
3.03943,
2.72618,
2.683
],
[
1.0584,
5.29228,
5.5783
],
[
1.74798,
0.331565,
1.78444
],
[
0.924416,
2.55984,
4.9102
],
[
2.2186,
2.93604,
2.09744
],
[
2.76675,
4.33456,
6.42541
],
[
-0.0649814,
1.07238,
0.909415
],
[
-0.97537,
1.64027,
4.34451
],
[
3.89618,
3.87671,
2.63734
],
[
2.72118,
3.51676,
5.79992
],
[
-0.0269431,
2.01441,
1.60332
],
[
-0.798326,
0.979314,
5.08101
],
[
3.7414,
4.79512,
2.11551
],
[
4.49025,
0.946121,
-0.07254
],
[
-1.64561,
4.4657,
7.26934
],
[
-0.441925,
3.84365,
3.46061
],
[
3.29747,
1.6724,
3.55681
],
[
3.60471,
1.77442,
-0.131158
],
[
-0.908591,
3.64744,
7.43841
],
[
0.355723,
4.59104,
3.20178
],
[
2.71787,
0.714958,
3.67365
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/0770/MD_6128271349992784112950770.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
|
PO_5591820326085990258710888
|
5591820326085990258710888305452370231580976114122706677682602645911031072655726715558356818071913710022443116595398770915792875794248897656389793169718483
| 2025-04-16T15:43:44
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,626.425486
|
[
[
-3.31972045,
4.42275189,
-1.76418723
],
[
7.23101284,
-4.2697137,
2.05036842
],
[
-1.83219239,
-1.86673112,
-1.37732584
],
[
-1.19762927,
0.93754664,
2.38169012
],
[
-0.48737052,
-1.1276947,
-2.02746467
],
[
2.87046712,
-0.58898464,
-1.20524318
],
[
1.74966245,
0.53493586,
-1.77116325
],
[
0.91197441,
-0.85164834,
-2.06100489
],
[
-4.01496861,
-2.38117771,
12.0205514
],
[
-1.23558676,
1.00415983,
0.02577367
],
[
-2.12591298,
0.49556495,
2.9661212
],
[
-0.78175146,
-2.56009455,
0.53130816
],
[
0.70242809,
-0.59321683,
0.1809224
],
[
-6.41395455,
2.94606159,
0.56114145
],
[
2.82549832,
1.24760063,
-0.70252154
],
[
2.00541689,
0.73360224,
-0.17423588
],
[
-0.84770462,
0.08311199,
1.2050551
],
[
-1.1491394,
1.08592201,
-1.04110807
],
[
0.38623126,
1.23504084,
2.03072614
],
[
-0.98489567,
-0.62571429,
-1.62581109
],
[
4.80239745,
-0.44343318,
-8.84714515
],
[
1.98808209,
-0.08347095,
-1.15796036
],
[
1.05868018,
0.37340841,
-1.81044359
],
[
-2.14102443,
0.29217313,
1.61195667
]
] |
[] | null | null | null | null | null | null | 12.895101
| 3.747296
| null |
CO_6549546947621759620964585
|
6549546947621759620964585601238179715234753813300003473248889845251594325956336745564714847314579280592501622248642942150478687602644482054823887514591048
|
7249773029407806406287629726400412566224080475625719908546760692341971478454423523474033472186492203674007824390358950648105908065160725738810506386363142
|
[
[
5.52458,
0,
0
],
[
0,
6.53071,
0
],
[
-1.4837725472627548,
0,
6.11869371589144
]
] |
[
[
1.17971,
2.58624,
-0.0876684
],
[
2.61334,
3.82108,
6.16721
],
[
0.884678,
5.95179,
3.26085
],
[
3.29921,
0.62752,
2.85719
],
[
0.547904,
2.78782,
1.17009
],
[
3.27061,
3.72744,
4.98689
],
[
1.39737,
5.95045,
1.95283
],
[
2.80536,
0.606341,
4.23921
],
[
-0.938059,
3.28016,
4.85231
],
[
4.73402,
3.28434,
1.2236
],
[
1.64535,
6.41081,
4.32781
],
[
2.68807,
0.141861,
1.72792
],
[
2.1763,
2.2534,
-0.205223
],
[
1.79682,
4.30029,
6.14345
],
[
-0.183534,
5.44764,
3.49751
],
[
4.13471,
1.21142,
2.68536
],
[
1.21224,
2.36696,
1.90782
],
[
2.84435,
3.90533,
4.04804
],
[
0.95277,
5.39083,
1.03322
],
[
3.39755,
1.00359,
5.13299
],
[
-0.462039,
3.22324,
4.07707
],
[
4.01228,
3.32998,
2.12593
],
[
1.11969,
6.25419,
5.34697
],
[
3.41612,
0.0731534,
0.813628
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/0770/MD_6128271349992784112950770.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
|
PO_1111805358722216221506363
|
11118053587222162215063630852569899349266875619079304593603410366657116805290352819775597248054909413289423894033649854395178572289097260024768018373396871
| 2025-04-16T18:47:54
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,627.866869
|
[
[
-0.29164253,
1.70187525,
4.92977681
],
[
3.6537043,
-4.06078386,
0.17691287
],
[
1.49507273,
-1.14867369,
0.81319766
],
[
-0.11073519,
0.24989657,
0.86682357
],
[
-0.56795187,
-0.77205333,
-1.51222128
],
[
-2.67998291,
1.21228356,
-2.61914966
],
[
-1.31071336,
0.56551846,
-0.72383339
],
[
-0.23223999,
-0.05595543,
-0.15397375
],
[
-5.2680737,
1.34575456,
-5.17580204
],
[
-1.4137325,
2.59043315,
2.06405816
],
[
-2.03712902,
5.15437318,
-3.74578284
],
[
0.01146614,
1.53614725,
-1.52345814
],
[
0.92404288,
-1.03581397,
0.16594876
],
[
0.2979075,
-1.34474078,
-0.91289764
],
[
0.56424911,
-2.44301338,
1.89652086
],
[
0.49399388,
-1.14308434,
1.2611491
],
[
2.33795404,
-1.45278691,
-2.35570905
],
[
2.29597785,
2.28303984,
5.1263695
],
[
1.39261674,
0.34796157,
-0.64930966
],
[
3.28325408,
-0.1759728,
1.85798972
],
[
-1.21350845,
0.55464997,
-0.29913853
],
[
1.86549579,
-1.54820642,
0.22578545
],
[
-1.69455789,
-1.25056155,
0.91306035
],
[
-1.79546763,
-1.11028689,
-0.62631683
]
] |
[] | null | null | null | null | null | null | 7.506836
| 3.022089
| null |
CO_1865946879502492114872245
|
1865946879502492114872245612809794772875980471826821355008503905004068847554547653325900820968023339509496802761995995175868520539146324008159063877518705
|
8886803734274929757529080944889290856388901645833546062219205224398638022107280279129696476477920622586925097913978050276755696623353035121876249075739920
|
[
[
5.5146,
0,
0
],
[
0,
5.4951,
0
],
[
-2.691604806030151,
0,
7.164695145514245
]
] |
[
[
1.87625,
5.58452,
6.17705
],
[
1.04241,
0.366517,
0.990699
],
[
-0.250296,
2.66651,
4.30565
],
[
2.97109,
2.46331,
2.72841
],
[
0.925407,
5.50171,
5.73631
],
[
1.91886,
0.192954,
1.86149
],
[
0.750065,
2.61096,
4.8425
],
[
2.10055,
2.40568,
2.10617
],
[
2.84779,
4.56487,
6.39042
],
[
0.0641804,
1.26725,
0.899741
],
[
-1.03447,
1.50373,
4.43363
],
[
3.77665,
3.59007,
2.67501
],
[
2.63732,
3.7834,
5.68464
],
[
-0.0269009,
2.14027,
1.62369
],
[
-0.753854,
0.755016,
5.04552
],
[
3.53575,
4.38355,
1.8855
],
[
4.49813,
1.10363,
0.0319953
],
[
-1.67932,
4.75632,
7.18542
],
[
-0.580018,
3.71207,
3.43475
],
[
3.27351,
1.47469,
3.63343
],
[
3.77744,
1.86667,
0.0949722
],
[
-1.07245,
3.94823,
7.38037
],
[
0.206243,
4.51488,
3.14878
],
[
2.84675,
0.550145,
3.86491
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/0770/MD_6128271349992784112950770.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
|
PO_5709728403413562698038267
|
5709728403413562698038267308902394784754026435697236667487311366777117440955647762904124564139195053584962486293187588326175803454142906081572139983287247
| 2025-04-16T18:56:45
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,627.178361
|
[
[
-5.08578087,
2.586099,
1.34633441
],
[
0.98600222,
-4.21020179,
-1.00341285
],
[
1.53620404,
3.8992168,
-0.04334257
],
[
2.52806666,
-0.13627569,
0.16798797
],
[
2.88471968,
-0.15174525,
0.75561836
],
[
-0.78690249,
0.10897083,
-1.41504923
],
[
-1.26747512,
-0.6722629,
-0.76872357
],
[
-0.74734104,
-0.17878625,
0.24786423
],
[
-0.20066167,
-2.91711872,
-2.93064581
],
[
-2.24726952,
3.20209902,
-0.65789207
],
[
-1.20655336,
-0.43057261,
-0.97853106
],
[
-0.46187726,
-3.55618675,
4.6751927
],
[
-0.09948378,
0.48088212,
0.11789818
],
[
-0.29901908,
-2.60082334,
-0.30213302
],
[
-0.47974575,
-2.88985705,
1.87053066
],
[
-0.02242861,
2.56630155,
-2.07110994
],
[
-0.21341412,
1.69430931,
-1.34047784
],
[
3.006482,
2.40902213,
3.39218364
],
[
2.28458607,
3.41236581,
-1.48221666
],
[
-0.61422832,
1.42196198,
0.84224411
],
[
1.58486062,
-1.05555336,
0.61506727
],
[
0.57362747,
0.32972811,
0.76525176
],
[
-2.29119857,
-3.60400117,
-0.93137234
],
[
0.63883077,
0.29242822,
-0.87126631
]
] |
[] | null | null | null | null | null | null | 5.892132
| 2.9806
| null |
CO_5325726485229938591803092
|
532572648522993859180309231783380186905517569213258549592222844190402352867062384052043150947653162587386302107994615024618151752457353863999770425185739
|
3026582967695930216301097236334917246943773391740193741720618616236861765933294694280965253525236226139780922729604884878134875787405823887516283228307502
|
[
[
5.32429,
0,
0
],
[
0,
5.30546,
0
],
[
-2.5987160246179077,
0,
6.917437524422906
]
] |
[
[
1.64614,
5.24227,
6.14139
],
[
1.17619,
0.126314,
0.941386
],
[
-0.241634,
2.4886,
4.29014
],
[
2.95197,
2.7243,
2.37866
],
[
0.563971,
5.21033,
5.64253
],
[
2.02272,
0.087638,
1.68029
],
[
0.599139,
2.52692,
5.0372
],
[
2.33858,
2.7949,
1.50322
],
[
2.51848,
4.23799,
6.18927
],
[
0.243941,
1.08704,
0.98701
],
[
-1.21126,
1.57973,
4.14272
],
[
3.99275,
3.69878,
2.42906
],
[
2.4197,
3.35467,
5.53953
],
[
0.372524,
2.14877,
1.46333
],
[
-1.13083,
0.87183,
4.85935
],
[
4.07508,
4.43988,
1.7559
],
[
4.3807,
0.935987,
0.186544
],
[
-1.71603,
4.25623,
6.92722
],
[
-0.426804,
3.64692,
3.54179
],
[
3.04282,
1.61269,
3.25247
],
[
3.5581,
1.72735,
0.124713
],
[
-1.09277,
3.39419,
6.71931
],
[
0.324418,
4.69746,
3.74667
],
[
2.20352,
0.943155,
3.52722
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/0770/MD_6128271349992784112950770.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
|
PO_1120593234240788599196289
|
11205932342407885991962899828419418169016790682046164605760343872324279002500801758139282608623931039010084233894196599802913790300429542731701479726363897
| 2025-04-16T21:13:40
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,628.018688
|
[
[
4.441065,
-1.00390045,
3.590195
],
[
1.90138354,
0.29226862,
3.02399001
],
[
2.54369245,
-0.44638288,
1.33422868
],
[
-0.38409365,
-1.53389341,
1.17645273
],
[
-2.68871723,
0.68136496,
-2.41875717
],
[
1.56224929,
-0.52195871,
0.84451445
],
[
-2.60628829,
-0.07861541,
-2.11022475
],
[
-0.02968508,
0.00090113,
-0.32213894
],
[
-0.98236081,
2.77643754,
1.79520261
],
[
-2.19800268,
3.46485777,
-1.02352176
],
[
-2.99527179,
-0.78532041,
0.39712785
],
[
1.21158019,
1.94723744,
0.69683525
],
[
0.02804431,
-1.04336183,
-1.01806671
],
[
-1.16585051,
-1.78065611,
-1.62566511
],
[
1.22692455,
2.12267988,
-1.63651315
],
[
0.64887144,
-2.13493787,
1.79954165
],
[
-1.09375645,
-0.11830573,
-0.64470352
],
[
-0.0366609,
-4.52586755,
-3.94458939
],
[
-2.15330536,
-2.38540757,
-0.89268509
],
[
2.06458338,
2.09468828,
-0.23909298
],
[
1.26965016,
-1.30758948,
0.35671101
],
[
-1.31035714,
2.70662114,
0.75136157
],
[
0.8909145,
1.39115404,
0.21875818
],
[
-0.14460894,
0.18798662,
-0.10896041
]
] |
[] | null | null | null | null | null | null | 6.003716
| 2.794403
| null |
CO_1002800928901554340517112
|
10028009289015543405171123166046572569014854961519810276288086436243909722468586370391310129430337699619601546886377140026064472511758879724212524904538989
|
1237601581855937647885148653798410346322399532974639565208145502392982629944020327504095284104609098981208962636381903275713399010133991023493059596702572
|
[
[
5.42839,
0,
0
],
[
0,
5.34739,
0
],
[
-2.6476139419930393,
0,
7.062570298061753
]
] |
[
[
1.78084,
5.6174,
6.20211
],
[
0.995139,
-0.0654645,
0.910384
],
[
-0.302469,
2.72706,
4.38602
],
[
3.04385,
2.48835,
2.56287
],
[
1.13814,
5.76092,
5.44942
],
[
1.70115,
-0.171219,
1.67303
],
[
0.64367,
2.81541,
5.15342
],
[
2.17817,
2.40736,
1.93476
],
[
2.6291,
4.45273,
6.12214
],
[
0.262418,
1.03531,
1.11738
],
[
-1.07065,
1.54704,
4.43532
],
[
3.87685,
3.56992,
2.42201
],
[
2.44667,
3.75726,
5.36267
],
[
0.565861,
1.8181,
1.92629
],
[
-1.17409,
0.703962,
5.26187
],
[
3.67908,
4.42458,
1.62107
],
[
4.67212,
1.25935,
0.145746
],
[
-1.79472,
4.31593,
7.08479
],
[
-0.469393,
3.69863,
3.38198
],
[
3.24416,
1.44264,
3.53279
],
[
3.98895,
2.17071,
0.106413
],
[
-1.14374,
3.31544,
6.96343
],
[
0.279919,
4.39351,
3.1813
],
[
2.62264,
0.559599,
3.58441
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_5736210422541344625312916
|
5736210422541344625312916680371284894376860958308104818940257473996343861626219936934166342597955891357008394220965753001514024259446682765168411148207740
| 2025-04-16T20:26:39
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -25,256.497683
|
[
[
-3.50558506,
1.15570249,
-4.41787716
],
[
0.26424259,
1.86326189,
1.49105001
],
[
-1.34040481,
4.21787211,
-3.32455455
],
[
0.12523518,
-0.38544837,
1.24024004
],
[
-0.44074899,
-2.28497083,
-0.40346687
],
[
-0.21368691,
2.45115959,
-0.59620583
],
[
1.78359155,
3.8324281,
0.02426023
],
[
0.64953175,
-0.36812158,
-3.50886576
],
[
0.66836468,
-2.33882557,
0.45785255
],
[
0.0333258,
-0.30093261,
0.56942321
],
[
0.80654296,
-2.56941842,
0.65534976
],
[
0.61823645,
-1.29189936,
0.06641149
],
[
0.53370626,
3.0767152,
-0.15947868
],
[
-0.48926308,
-1.8421844,
0.16831824
],
[
-0.45589957,
-1.20407982,
0.01614619
],
[
0.65815257,
-0.35488682,
0.33328962
],
[
4.43446833,
-0.65181289,
3.40779439
],
[
-1.38035842,
1.49598886,
1.87568802
],
[
3.72768289,
1.74385402,
-5.74228692
],
[
-1.70446266,
0.69115533,
-1.01893432
],
[
2.01039984,
1.16732162,
1.29010672
],
[
0.61024755,
2.10043006,
0.68435816
],
[
0.10577932,
1.00192609,
-0.11984734
],
[
0.73278079,
-1.44815183,
1.0771796
],
[
-1.07231172,
-0.48496014,
-0.10820741
],
[
0.45695334,
-0.47943976,
-0.25584816
],
[
-2.19552296,
-4.09515595,
6.75261684
],
[
-0.61684846,
-0.7129331,
1.70052444
],
[
-0.93917624,
0.27540683,
-0.52830747
],
[
-0.70643734,
0.04577788,
-0.56338905
],
[
-0.69323779,
-0.2523725,
1.09119528
],
[
-0.72013232,
0.28173079,
0.45657091
],
[
1.65802956,
-4.05153802,
-3.11431866
],
[
2.62392018,
0.60714072,
2.06687295
],
[
-0.51482452,
3.78123197,
-2.57898694
],
[
2.672194,
-1.3032473,
0.36465966
],
[
0.48125837,
-1.2724705,
0.88371678
],
[
1.64131682,
-2.01263237,
0.55427281
],
[
0.53094021,
1.42757204,
1.00863784
],
[
1.02160432,
-1.5855748,
-2.73815557
],
[
-2.28516934,
2.54540774,
-0.53871024
],
[
-1.51086494,
0.52126734,
-1.48573323
],
[
0.31519616,
-0.6222702,
0.06054402
],
[
-2.14351668,
0.60071039,
1.74147347
],
[
0.01768457,
-0.94989247,
-0.31161976
],
[
-2.70320868,
-0.99746758,
-0.9467908
],
[
-1.76348634,
-0.84961803,
0.92049922
],
[
-1.78623922,
-0.17375587,
1.50253227
]
] |
[] | null | null | null | null | null | null | 8.196857
| 2.654756
| null |
CO_1167223399081521820302455
|
11672233990815218203024551956257824878124531814421329273691218510471468623360816748014954116269676055148414047489326979865974335468071567078306164335242691
|
2554355229657889393696762814913634057045655659573690633078673238745649974117346231762286560330804771017092705136981854472842066450494380463944246012230333
|
[
[
7.26262,
0,
0
],
[
0,
9.16923,
0
],
[
0,
0,
6.66563
]
] |
[
[
6.6384,
1.42238,
0.245046
],
[
0.316471,
7.95087,
6.43402
],
[
4.06161,
7.76875,
3.65098
],
[
3.12992,
1.20837,
3.14102
],
[
0.398365,
6.08834,
3.30708
],
[
7.13926,
3.37686,
3.35226
],
[
3.11366,
3.06008,
6.60422
],
[
4.20516,
5.6824,
0.0588045
],
[
6.32861,
2.54837,
0.206259
],
[
0.805369,
7.03148,
6.14641
],
[
4.39054,
6.80824,
3.7249
],
[
2.73415,
2.25328,
3.00923
],
[
0.515877,
7.09316,
3.3204
],
[
6.9429,
2.35984,
3.36297
],
[
2.66061,
2.11583,
6.62789
],
[
4.45751,
6.73609,
-0.0816525
],
[
0.258988,
0.882124,
1.05207
],
[
6.69995,
8.50758,
5.50764
],
[
3.06158,
8.34057,
4.46325
],
[
4.16638,
0.687462,
2.3345
],
[
6.56268,
5.57217,
2.57815
],
[
1.01279,
3.8634,
3.97056
],
[
4.17235,
3.41536,
5.70563
],
[
3.0548,
5.42522,
0.731332
],
[
0.907681,
1.51669,
1.70253
],
[
6.26193,
8.04274,
4.64547
],
[
2.92989,
7.82898,
5.23488
],
[
4.56511,
1.24333,
1.41968
],
[
6.04597,
6.30377,
2.01962
],
[
1.72501,
3.26142,
4.55752
],
[
4.5856,
2.86107,
4.83371
],
[
2.6758,
6.20636,
1.34528
],
[
0.685896,
8.72448,
0.978102
],
[
6.11088,
0.570733,
5.84669
],
[
2.62707,
0.419656,
4.26455
],
[
4.47997,
8.51249,
2.48958
],
[
6.26346,
4.26258,
2.6292
],
[
1.2818,
5.30376,
3.98841
],
[
4.73899,
4.70174,
5.79092
],
[
2.64435,
4.10115,
0.820459
],
[
1.57038,
8.09429,
1.5109
],
[
5.38561,
1.01852,
5.26769
],
[
1.85234,
0.929319,
4.85102
],
[
5.34028,
8.12459,
1.7599
],
[
5.29876,
4.02573,
2.21344
],
[
2.29859,
5.70945,
4.46389
],
[
5.65866,
5.03071,
5.17287
],
[
1.86391,
3.78525,
1.41155
]
] |
[
true,
true,
true
] |
C24H24
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 48
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/3662/MD_9227642908899945704603662.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x2x3"}, "hash": "9227642908899945704603662841450792353844238779400398652070414283727933236316402064006659331259392495544732672518448774084617953389209290526302229448696907", "id": "MD_9227642908899945704603662"}
|
PO_1122284425052551999608310
|
11222844250525519996083103214345388875660864312027136683870799234559670179032593728790783563471928123051663062189706769132605263292344211142933090448207064
| 2025-04-16T17:50:51
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,628.97389
|
[
[
-1.11493038,
0.46771621,
-0.85981881
],
[
-0.40954907,
-0.83018362,
1.19292066
],
[
-1.6794543,
1.31823122,
-1.8096224
],
[
-1.82067185,
0.37909176,
0.03210847
],
[
0.12698496,
0.47570257,
0.31975352
],
[
0.17844477,
-0.35894999,
-0.64420714
],
[
0.26074788,
-0.05266891,
0.61932006
],
[
2.2834383,
0.27339363,
0.05731204
],
[
-0.45565034,
2.90014921,
0.55981853
],
[
3.04315709,
-0.30258947,
0.23186894
],
[
3.46339099,
-0.26207649,
1.22304948
],
[
-0.17415473,
1.1006173,
0.50640708
],
[
0.8230638,
-1.32504605,
0.10697941
],
[
-0.03808001,
0.02198379,
-0.27044018
],
[
-0.11142946,
0.52852275,
-0.24073394
],
[
1.27683797,
0.00420083,
0.07708546
],
[
-1.80736215,
-1.61080575,
-0.4407038
],
[
-1.39873272,
-0.31160536,
-0.1371104
],
[
-1.03155637,
-2.44629728,
0.36299614
],
[
-1.28921919,
1.43109604,
-1.81665837
],
[
0.63654387,
0.19586979,
0.22186794
],
[
0.159413,
0.97524609,
-0.20422472
],
[
0.08438917,
0.54463305,
-0.32479205
],
[
-1.00562123,
-3.11623131,
1.23682408
]
] |
[] | null | null | null | null | null | null | 3.682338
| 1.738387
| null |
CO_8845321131438349443937497
|
8845321131438349443937497047137872275536596931625451462058924400242241460898206055722366018747995353136979760803730508460344823887508575081213135697228860
|
2275352410758051196073591254630415616387044363268164947985394878255128758387168098591618067461363569460004893780876716852656090147500978671801919323661257
|
[
[
5.522,
0,
0
],
[
0,
5.4396,
0
],
[
-2.69327171802244,
0,
7.184363452171699
]
] |
[
[
2.78795,
4.28014,
6.34821
],
[
0.348529,
1.13507,
0.688739
],
[
-0.254189,
3.26814,
4.11607
],
[
2.8392,
2.18078,
3.18703
],
[
2.57542,
3.41551,
5.70351
],
[
0.44585,
1.94686,
1.43139
],
[
0.730555,
3.64012,
4.31372
],
[
1.75191,
1.84402,
2.973
],
[
3.94925,
4.36505,
7.05167
],
[
-0.92744,
0.981991,
0.0636934
],
[
-0.797698,
2.09191,
4.60163
],
[
3.25708,
3.41773,
2.73281
],
[
4.75153,
3.70461,
6.9461
],
[
-1.72107,
1.68774,
0.257294
],
[
-0.21519,
1.46347,
5.29298
],
[
2.44996,
3.9362,
2.17588
],
[
4.53288,
-0.109511,
-0.766893
],
[
-1.36493,
5.54874,
7.81134
],
[
-1.01148,
3.99271,
3.15739
],
[
3.63309,
1.51898,
4.10395
],
[
3.58002,
-0.299775,
-1.29782
],
[
-0.51877,
5.4767,
8.48195
],
[
-0.625989,
4.8908,
2.73514
],
[
3.53138,
0.524749,
4.21867
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/0770/MD_6128271349992784112950770.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
|
PO_1122971340591674360096873
|
11229713405916743600968733876851097820976760309251729551981365780004086172484289037944874058943238147953979395824122703702703528937749466107227664190188304
| 2025-04-16T21:37:17
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,626.959763
|
[
[
-1.01139807,
-6.67184257,
-5.44119163
],
[
1.77249548,
-2.38659917,
-0.68866372
],
[
-5.77939624,
-3.64225139,
-1.45127633
],
[
-1.07500397,
0.43688042,
-0.17458132
],
[
2.46583465,
0.41369854,
2.20211963
],
[
-0.50341383,
-0.68267969,
-1.51424219
],
[
4.29702868,
0.28141838,
2.85446117
],
[
0.33101437,
-0.61243199,
0.5883055
],
[
-4.27245199,
2.25523306,
-2.50768077
],
[
-2.85290307,
-0.68582157,
-0.41156981
],
[
-1.09848516,
2.91697964,
-3.42715494
],
[
3.28437114,
-3.3072263,
5.63821053
],
[
0.26841855,
-0.58205978,
0.39563876
],
[
0.55738867,
0.85714842,
0.73622939
],
[
0.78933013,
-0.48893064,
1.21265376
],
[
-0.58055485,
2.68871836,
-2.57908341
],
[
1.30678742,
7.7689085,
4.43205271
],
[
1.74950477,
1.42175628,
4.35500509
],
[
-4.77982448,
-2.8472326,
-1.53535857
],
[
2.5512732,
2.85877171,
-1.38899899
],
[
-0.20485659,
-1.92413674,
-1.2203669
],
[
0.73709328,
-0.13353284,
-0.31789134
],
[
2.91287481,
3.63951946,
-0.67494806
],
[
-0.86512691,
-1.57428747,
0.91833147
]
] |
[] | null | null | null | null | null | null | 9.039177
| 3.846131
| null |
CO_1006014993111041544375178
|
10060149931110415443751789847947257911768247929934100098896562964953299793391023731841139626171488302294032695281757027523289048849950493230252457492177553
|
9142865787948491278588264840024923647620193091976127697160592303751625362883507448303854337709535127586597872740586534857853091529093503991296767103705614
|
[
[
5.33143,
0,
0
],
[
0,
5.25187,
0
],
[
-2.600323901348149,
0,
6.936423041033291
]
] |
[
[
1.5663,
5.127,
6.18345
],
[
1.11355,
0.309004,
0.864774
],
[
-0.157418,
2.68439,
4.27061
],
[
2.94091,
2.49099,
2.69879
],
[
0.639522,
4.92339,
5.43448
],
[
1.87718,
0.492259,
1.66953
],
[
0.657345,
2.72358,
4.80472
],
[
2.03733,
2.52163,
2.06496
],
[
2.7095,
4.14018,
6.16631
],
[
0.142078,
1.1904,
0.746871
],
[
-1.05999,
1.51893,
4.51539
],
[
3.7446,
3.57457,
2.44648
],
[
2.62612,
3.41539,
5.37166
],
[
-0.0109116,
2.03887,
1.35242
],
[
-0.959211,
0.673281,
5.12469
],
[
3.4758,
4.2814,
1.79765
],
[
4.26711,
0.885191,
-0.0101555
],
[
-1.54016,
4.39152,
6.85542
],
[
-0.402403,
3.63594,
3.33718
],
[
3.11701,
1.47732,
3.70252
],
[
3.6343,
1.81052,
0.216249
],
[
-0.815702,
3.61422,
6.97328
],
[
0.278249,
4.34689,
3.31573
],
[
2.41253,
0.725011,
3.55314
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/2427/MD_8957425062916214148262427.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"}
|
PO_5757580161993242266203011
|
5757580161993242266203011612631693811533545225566788543186265161566766673482501607942302215480026716745354663764410818067567121249200877402037463257707905
| 2025-04-16T16:24:43
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,627.287505
|
[
[
0.98337872,
-2.31263725,
-0.35131903
],
[
-4.06863585,
0.47539791,
-2.29698777
],
[
-0.42892287,
-0.81786211,
0.30620844
],
[
-0.68272104,
0.30833781,
-1.36719082
],
[
0.26083157,
-0.07378712,
0.74025795
],
[
4.10384903,
-0.0790601,
2.36873379
],
[
-2.12502915,
-0.37464933,
-1.33492191
],
[
-0.04103462,
-0.4893232,
0.6303632
],
[
1.46140982,
5.01445123,
4.22658428
],
[
0.07540348,
-2.7557148,
-1.56848
],
[
1.3180823,
1.04629029,
0.04250604
],
[
3.9542438,
0.06080223,
5.1327282
],
[
-0.76292055,
-3.32784428,
-3.24179651
],
[
-0.64382144,
-0.06282953,
0.041405
],
[
0.04217854,
2.01865186,
-1.69940405
],
[
-0.12674751,
2.61793195,
-2.67895193
],
[
-0.81906324,
3.69018668,
0.98988668
],
[
-0.80868364,
-1.3491626,
-0.54759365
],
[
0.22586964,
0.50359609,
1.13955276
],
[
1.16914984,
-2.16207432,
3.75227888
],
[
1.16258582,
-1.68617205,
-0.59408378
],
[
-0.88417305,
2.47425183,
0.13980678
],
[
-2.10985643,
-2.23804946,
-2.71480056
],
[
-1.25537317,
-0.48073172,
-1.11478197
]
] |
[] | null | null | null | null | null | null | 6.718962
| 2.931827
| null |
CO_9976281535024328157451550
|
9976281535024328157451550487085298883036269770606886260065512609134780513294257001870997269000645389741490711395191063757971139125400814851017791404921237
|
985916667654146312251330658480736314480999892712914139556755677178985298457408739555552725604876320678514987313709276976255064666694083815978792183913345
|
[
[
5.60504,
0,
0
],
[
0,
5.58522,
0
],
[
-2.7357474624601843,
0,
7.282197044576771
]
] |
[
[
1.74205,
5.6248,
6.44215
],
[
1.15113,
0.00531012,
0.842131
],
[
-0.284476,
2.82041,
4.56913
],
[
3.21629,
2.80841,
2.59145
],
[
0.941708,
5.72961,
5.69237
],
[
1.99098,
0.181278,
1.32677
],
[
0.615824,
2.88533,
5.31701
],
[
2.48737,
2.8676,
1.77522
],
[
2.62614,
4.49272,
6.40926
],
[
0.238589,
1.09232,
0.945571
],
[
-1.29843,
1.75878,
4.54876
],
[
4.14597,
3.77358,
2.55656
],
[
2.6832,
3.71027,
5.81177
],
[
0.523574,
1.93862,
1.56029
],
[
-1.32541,
0.874914,
5.32534
],
[
4.24527,
4.45174,
1.82855
],
[
4.68489,
0.973568,
0.147248
],
[
-1.83086,
4.50022,
7.28158
],
[
-0.42205,
3.87214,
3.6435
],
[
3.28452,
1.87084,
3.56604
],
[
3.94756,
1.85921,
0.282636
],
[
-1.21345,
3.50083,
7.24211
],
[
0.287446,
4.80224,
4.0927
],
[
2.58455,
1.13369,
3.88421
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/0770/MD_6128271349992784112950770.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
|
PO_1131082418783492004881404
|
1131082418783492004881404830112893100981796593375476905847424434125864759132187479881550859951444452970627662812113538735437436679645105142070512368080736
| 2025-04-16T15:14:05
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,627.635587
|
[
[
6.6395703,
-1.23236502,
3.6972423
],
[
-1.78574138,
-0.56818323,
-1.42040527
],
[
-0.03050904,
-0.77922229,
2.28776229
],
[
1.49735579,
-0.09015512,
2.15221372
],
[
-3.42703001,
-0.30529385,
-3.39110587
],
[
1.9907809,
0.17651514,
1.72007007
],
[
-2.78760377,
0.37599436,
-2.35487782
],
[
0.27199481,
0.2740223,
-0.2494304
],
[
-1.38556161,
0.43447712,
0.11328261
],
[
-2.35830791,
1.96869238,
-1.56459763
],
[
1.96030798,
2.24710746,
-2.04172849
],
[
1.32520318,
-3.12780105,
3.49636352
],
[
1.40632198,
1.00684522,
1.01696582
],
[
0.06380479,
-0.64500679,
-0.11320934
],
[
-0.89012368,
0.27866948,
0.35746464
],
[
-0.81054108,
1.47152259,
-1.53436122
],
[
0.15183531,
0.60569132,
0.41416938
],
[
-3.52654045,
-0.64207524,
-0.42869819
],
[
-0.46518853,
-2.72162313,
-0.12188482
],
[
1.40928411,
3.41979604,
-1.18614334
],
[
1.98435026,
-1.61359187,
0.91707018
],
[
0.27236443,
0.76189089,
-1.19280727
],
[
0.5398441,
1.11113696,
-0.63680402
],
[
-2.04587046,
-2.40704366,
0.06344914
]
] |
[] | null | null | null | null | null | null | 7.698845
| 2.738882
| null |
CO_4701767222789365047632062
|
4701767222789365047632062020094936299009962836348310125512160937973778122772144280989806419666956729630511737367043064661544600411449475651352159725601931
|
3663636233098274955478177537986747512820508550415919752623087631731843639242750698191299581182216511459404769442529587525360376963408979018912942598858238
|
[
[
5.54033,
0,
0
],
[
0,
5.45766,
0
],
[
-2.70221231581954,
0,
7.208212699770534
]
] |
[
[
1.68434,
5.46064,
6.41857
],
[
1.11317,
0.10956,
0.94156
],
[
-0.177707,
2.77526,
4.25305
],
[
3.01311,
2.59904,
2.64801
],
[
1.05579,
5.50556,
5.66791
],
[
1.86648,
0.154932,
1.62828
],
[
0.817425,
2.78364,
4.98717
],
[
2.08133,
2.42165,
2.12719
],
[
2.73001,
4.39622,
6.44223
],
[
0.135108,
1.06,
0.989816
],
[
-1.04048,
1.61227,
4.42899
],
[
3.80827,
3.77302,
2.55227
],
[
2.39173,
3.52336,
5.78929
],
[
0.193879,
1.93884,
1.64863
],
[
-0.604736,
0.752449,
4.93491
],
[
3.75699,
4.56392,
1.89523
],
[
4.53348,
1.07384,
0.0669523
],
[
-1.65388,
4.4494,
7.30735
],
[
-0.626104,
3.87566,
3.48501
],
[
3.35985,
1.57791,
3.64057
],
[
3.73053,
1.9258,
-0.0630003
],
[
-1.17365,
3.51903,
7.66946
],
[
-0.0635896,
4.75157,
3.62978
],
[
2.72343,
0.811233,
3.81908
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_5858615922129639679293587
|
5858615922129639679293587946092195415348244721683889256169832044866873115045987315254389772875416738400635850417505977679505371340717310218348400836861886
| 2025-04-16T16:56:16
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,628.244556
|
[
[
0.52505988,
-4.87993624,
-1.18143298
],
[
-0.89245178,
-2.20368375,
-2.69721812
],
[
3.0556776,
0.93728577,
2.5318538
],
[
2.24706386,
0.37127525,
0.82980555
],
[
0.81022207,
2.16336264,
1.49222759
],
[
1.89718847,
0.17262003,
1.3633369
],
[
-3.23876961,
0.0594122,
-2.03134128
],
[
-0.69542248,
0.17490119,
-0.4278314
],
[
2.03989537,
-2.16799302,
1.18415522
],
[
1.54407094,
0.96611383,
1.9195698
],
[
-0.92434176,
0.35942667,
-0.88062957
],
[
-1.32090328,
-3.87113803,
1.26771643
],
[
-0.1151188,
1.99310199,
0.5435917
],
[
-0.96351974,
-1.19195647,
-0.6979371
],
[
0.52958585,
-0.79756133,
0.5863741
],
[
-0.00220936,
0.52760397,
-0.30943957
],
[
-2.92058363,
2.06566135,
-2.88566614
],
[
-1.42794431,
2.49115751,
0.3201004
],
[
2.20344745,
1.62082502,
-0.56727554
],
[
0.16371259,
2.22339998,
-0.5448534
],
[
0.48805793,
-0.2078925,
1.03488097
],
[
-1.28792054,
0.59183769,
-0.20749398
],
[
-1.65465258,
-1.82609067,
-0.38669793
],
[
-0.06014411,
0.42826692,
-0.25579545
]
] |
[] | null | null | null | null | null | null | 5.048292
| 2.500363
| null |
CO_4693966439394162201344263
|
469396643939416220134426303893568904231204480974854384207269729097368484513488899012566169884047223189717662059522770359529666675024571999192664995137626
|
4307226798106834520838694665047919901884878995508218176628140555756350289924446636723412677237579080795894925498065476444827579069949355765485176249039451
|
[
[
5.42112,
0,
0
],
[
0,
5.40195,
0
],
[
-2.645978067301402,
0,
7.043242816129509
]
] |
[
[
1.68489,
5.56648,
6.18377
],
[
1.15725,
0.0619652,
0.795179
],
[
-0.255574,
2.50735,
4.27634
],
[
2.8977,
2.71455,
2.73202
],
[
0.813045,
5.20673,
5.51742
],
[
1.97737,
0.0319186,
1.40929
],
[
0.79406,
2.45506,
4.95799
],
[
2.07535,
2.74431,
2.06806
],
[
2.60839,
4.49173,
6.04898
],
[
0.29595,
1.12898,
0.835741
],
[
-1.16008,
1.48398,
4.31403
],
[
3.8175,
3.86293,
2.76056
],
[
2.46774,
3.54789,
5.40701
],
[
0.596085,
2.01163,
1.47086
],
[
-1.09829,
0.657505,
4.96501
],
[
3.65008,
4.72374,
2.16357
],
[
4.57371,
1.09114,
0.132201
],
[
-1.64214,
4.37132,
6.90753
],
[
-0.528414,
3.71052,
3.6228
],
[
3.12164,
1.53599,
3.5098
],
[
3.87285,
1.93874,
0.0225014
],
[
-0.828643,
3.60201,
6.87021
],
[
0.257418,
4.57838,
3.72652
],
[
2.43291,
0.695049,
3.56366
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/2427/MD_8957425062916214148262427.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"}
|
PO_5913376590398340518153854
|
5913376590398340518153854999495391005383844832171104023115462088033782988719579235952222533211303952763648707633207058266204087612239599429580207660846895
| 2025-04-16T20:05:02
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,627.476687
|
[
[
-0.3679887,
-0.45811899,
-0.31058783
],
[
2.06517738,
-0.69746851,
0.21109109
],
[
0.76043866,
-1.87266194,
-0.14699153
],
[
0.3633388,
0.94144389,
0.04891887
],
[
-0.30407475,
-0.29679604,
-0.43883351
],
[
-0.09502859,
-0.77413367,
-0.11805094
],
[
-1.16947128,
0.77060531,
-1.20110643
],
[
0.12535339,
-0.01363427,
1.62381985
],
[
2.76753452,
-0.20278402,
2.38943773
],
[
-5.16440014,
-0.41955423,
-4.46437055
],
[
2.36984859,
-1.05577657,
2.70833405
],
[
0.00506938,
-0.02308388,
-1.91448474
],
[
-0.11002766,
-0.13796414,
-0.48575227
],
[
1.1399488,
0.63722349,
1.41588203
],
[
-2.10118943,
1.73725256,
-1.55723616
],
[
0.55192344,
0.07364155,
0.50649948
],
[
1.37359168,
1.59984875,
2.73332425
],
[
-3.22536958,
3.38726444,
-0.19636402
],
[
1.68859862,
4.1160321,
2.97419033
],
[
2.11993948,
4.54137387,
-3.40490019
],
[
1.41223944,
-1.34046376,
-0.21772843
],
[
1.20212668,
-1.81684836,
-0.413244
],
[
-1.7373366,
-2.77429329,
-1.03885434
],
[
-3.67024215,
-5.92110427,
1.2970073
]
] |
[] | null | null | null | null | null | null | 7.08607
| 2.812825
| null |
CO_1002980941413965169212650
|
10029809414139651692126503388963245139120553356012399472667899913237962395955638757775663853256693110510097961012815483984420902395532174467907372289209525
|
2255806917464417928435416275382166995619320057336108955484578090366291232763402769266487828286028642372552771484099122852631428522891967859557543414892659
|
[
[
5.42839,
0,
0
],
[
0,
5.34739,
0
],
[
-2.6476139419930393,
0,
7.062570298061753
]
] |
[
[
1.64375,
5.29872,
6.13039
],
[
0.923447,
0.165402,
0.859244
],
[
-0.0563151,
2.86256,
4.32402
],
[
3.08997,
2.30548,
2.82755
],
[
0.822984,
5.21179,
5.45478
],
[
1.79086,
0.340887,
1.50375
],
[
0.891122,
2.85394,
4.93548
],
[
2.36951,
2.07473,
2.00454
],
[
2.58248,
4.27951,
6.13914
],
[
0.0432206,
1.17106,
0.875766
],
[
-0.828404,
1.72517,
4.57886
],
[
3.80462,
3.47377,
2.62583
],
[
2.53229,
3.39922,
5.53537
],
[
-0.119268,
2.10756,
1.32534
],
[
-0.32313,
0.977153,
5.34286
],
[
3.46046,
4.09024,
1.78035
],
[
4.3292,
1.02619,
-0.110334
],
[
-1.76562,
4.35688,
7.07355
],
[
-0.400741,
3.66013,
3.23651
],
[
3.43867,
1.49967,
3.93098
],
[
3.50039,
1.81988,
-0.0870346
],
[
-0.990123,
3.71141,
7.29413
],
[
0.217543,
4.71331,
3.27413
],
[
2.8295,
0.771529,
3.95724
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/0770/MD_6128271349992784112950770.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
|
PO_5966795436594619735035973
|
5966795436594619735035973249605535358760084803466952810613713362106789426029757758019912037309340737383190092465567282170850536736193347731890559511211092
| 2025-04-16T20:53:37
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,626.766216
|
[
[
-3.07147595,
1.15316425,
2.28273258
],
[
-6.35339921,
1.41786318,
-3.21414022
],
[
1.96450009,
4.45471492,
-3.22442022
],
[
2.08482036,
-0.41694065,
0.77264243
],
[
3.80938427,
-0.85956087,
1.41395699
],
[
4.2588964,
0.37894064,
2.64865919
],
[
-2.91647342,
-1.78458229,
-0.43012892
],
[
-1.202775,
-0.75164139,
-0.32708574
],
[
1.4750978,
1.36916849,
-0.26999511
],
[
2.75271771,
0.00476211,
-1.01017958
],
[
1.41067911,
-0.52549383,
2.38093559
],
[
-2.49736083,
0.22595033,
-2.51422119
],
[
0.06921893,
-0.38207129,
0.17883012
],
[
-1.74718232,
-1.76509075,
-1.06320775
],
[
-0.27672157,
0.37893976,
-0.7889956
],
[
0.87796984,
-2.04540847,
3.32017386
],
[
-0.68903372,
1.63267058,
-1.13326512
],
[
-0.95919926,
-1.86828791,
-0.04843545
],
[
1.43204953,
-2.24803945,
2.97680025
],
[
0.64421011,
4.46641321,
-2.16449988
],
[
1.93009293,
-2.55351486,
0.17926472
],
[
-1.03228565,
1.27323859,
0.20983631
],
[
0.14245862,
0.40554236,
-0.17737143
],
[
-2.10618878,
-1.96073667,
0.00211418
]
] |
[] | null | null | null | null | null | null | 7.259939
| 3.092659
| null |
CO_1014814390555507964083990
|
10148143905555079640839909608028275301669145339119483403509396238655779299721058120577934137857486211503180182940751580261446433659484444457388640477018261
|
1702231525094558788520116615792599219376712198243236406174937957691194950637107976676775004736243359966378821552849817649924865676124729239019793425235096
|
[
[
5.54033,
0,
0
],
[
0,
5.45766,
0
],
[
-2.70221231581954,
0,
7.208212699770534
]
] |
[
[
1.66241,
5.58559,
6.21786
],
[
1.05699,
-0.0436607,
0.846363
],
[
-0.171364,
2.64222,
4.55616
],
[
3.10821,
2.6873,
2.87213
],
[
0.58014,
5.73868,
5.60526
],
[
1.94025,
0.0720301,
1.25238
],
[
0.882766,
2.9298,
5.04941
],
[
2.28309,
2.86477,
2.23546
],
[
2.56689,
4.54039,
6.1505
],
[
-0.0135686,
0.962073,
1.09795
],
[
-1.07863,
1.61879,
4.5565
],
[
4.09743,
3.71235,
2.66265
],
[
2.56176,
3.91471,
5.2668
],
[
0.374569,
1.82481,
1.78808
],
[
-0.975978,
0.84412,
5.34581
],
[
3.89533,
4.46818,
1.67273
],
[
4.46001,
1.02537,
0.185565
],
[
-1.76453,
4.58456,
6.95563
],
[
-0.370686,
3.71404,
3.47569
],
[
3.34387,
1.58679,
3.76367
],
[
3.70083,
1.96952,
0.204863
],
[
-0.97628,
3.79334,
6.74046
],
[
0.428471,
4.42705,
3.4118
],
[
2.71599,
0.807081,
3.93239
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/0770/MD_6128271349992784112950770.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
|
PO_5969766308305843801656191
|
5969766308305843801656191179421825895780339656118577872411579360031260771463667355319544951088704409016481364823450053411119024060468334544198073359281708
| 2025-04-17T18:26:41
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -25,255.197028
|
[
[
-2.83575417,
3.1951712,
-1.10970528
],
[
-0.69731486,
8.25624542,
3.31396005
],
[
-4.53417856,
-2.59863634,
1.57144751
],
[
-1.78600652,
2.28820506,
0.23543427
],
[
-3.70885096,
-7.05245088,
-0.97476659
],
[
-0.06945263,
0.11789771,
-0.70078267
],
[
1.20316266,
5.28281835,
0.48861175
],
[
1.58496926,
2.11517617,
2.01212313
],
[
0.40364123,
-1.90146714,
-0.28481919
],
[
2.1965541,
-6.76442842,
-1.09967152
],
[
0.82147509,
-0.18303938,
0.84327912
],
[
1.60395323,
-2.89882091,
1.41642554
],
[
2.07481514,
6.40886528,
0.20874131
],
[
-0.29249952,
0.40153228,
-0.12865091
],
[
-0.88441013,
-3.49645747,
-0.16490744
],
[
-1.11741627,
-2.47813008,
-1.03590407
],
[
0.67929373,
-1.91791829,
-1.52141052
],
[
-0.99850552,
2.55519653,
-0.54376978
],
[
-1.22158578,
1.45810895,
-0.22192301
],
[
3.54181715,
-1.59633511,
-2.72107408
],
[
1.69590391,
0.22925679,
1.40531332
],
[
-0.90269661,
-2.52479842,
2.81236422
],
[
-0.94375956,
-0.30346407,
1.85145851
],
[
5.12386046,
-4.03907484,
-5.10833326
],
[
-0.29857488,
-0.96698863,
-0.02472763
],
[
-0.24191389,
-0.10491387,
0.13113495
],
[
3.32160258,
1.45381095,
-1.53941717
],
[
-0.93911804,
-0.85060643,
0.81124709
],
[
-0.17945442,
-0.32527914,
-0.17223431
],
[
-0.14774011,
1.67512297,
-2.59624438
],
[
0.06962595,
0.49488985,
0.05415212
],
[
-3.5121949,
4.08449916,
3.46188922
],
[
-3.22988457,
1.28421328,
-1.56796671
],
[
-0.16995759,
-0.3522671,
0.31513401
],
[
-1.66062701,
-0.76493972,
2.86201471
],
[
0.18983688,
3.14548898,
-0.44638033
],
[
0.19947896,
-1.70734813,
-1.25760553
],
[
0.97568257,
2.05552991,
-0.7443655
],
[
-2.24042041,
-1.23899849,
-0.22918466
],
[
-0.6343634,
-1.41496206,
-0.99286588
],
[
3.64560771,
-2.13256089,
1.91273346
],
[
1.2659458,
-1.26282709,
0.75914099
],
[
0.90256099,
-0.53154949,
-2.13417523
],
[
-0.01620801,
1.35549064,
-0.43539457
],
[
0.66830314,
0.90895846,
1.89962769
],
[
-0.54780298,
-0.55193794,
-0.02890764
],
[
1.14016585,
0.92275608,
-0.55859838
],
[
0.5024349,
0.27096633,
-0.02244671
]
] |
[] | null | null | null | null | null | null | 8.923798
| 3.081634
| null |
CO_1029414801479701431826444
|
10294148014797014318264440406052413356396537630449321402391020648740102301315946698643584625490006590260051349737678075701679639301955548770978453037611386
|
11410950322776396722380410540283354482903434140736477038774857634071181938959880519340843122985896395808539867221397453445044628250321647836190166102103859
|
[
[
7.31119,
0,
0
],
[
0,
9.23054,
0
],
[
0,
0,
6.7102
]
] |
[
[
7.06273,
1.28634,
0.101214
],
[
0.415353,
7.85044,
6.36352
],
[
4.26376,
7.8748,
3.34125
],
[
3.25581,
1.28148,
3.09637
],
[
0.599676,
6.05351,
3.50123
],
[
6.96035,
3.46646,
3.44278
],
[
3.09556,
3.19306,
6.74093
],
[
3.70696,
5.87984,
0.136412
],
[
6.77456,
2.40401,
0.221144
],
[
0.613558,
6.9567,
6.12176
],
[
4.28701,
6.81072,
3.10569
],
[
2.74982,
2.37117,
2.82283
],
[
0.811515,
6.98226,
3.51888
],
[
6.69606,
2.40543,
3.4211
],
[
2.90935,
2.21099,
6.79964
],
[
4.09249,
6.98892,
0.363044
],
[
0.673973,
0.786952,
0.956834
],
[
6.74037,
8.42297,
5.61103
],
[
3.19108,
8.27552,
4.23037
],
[
4.1692,
0.792959,
2.24217
],
[
6.8419,
5.71128,
2.5903
],
[
0.679111,
3.81659,
4.30884
],
[
4.11927,
3.69933,
5.90085
],
[
2.64096,
5.42451,
0.976884
],
[
1.22707,
1.48344,
1.60068
],
[
6.3066,
7.87804,
4.78522
],
[
2.35532,
7.63553,
4.8739
],
[
4.64763,
1.44361,
1.45074
],
[
6.50661,
6.51847,
1.95176
],
[
0.93248,
3.05929,
5.20554
],
[
4.61401,
2.99164,
5.23509
],
[
2.16713,
6.13858,
1.40094
],
[
1.06131,
8.68184,
0.642835
],
[
6.41353,
0.578591,
5.77946
],
[
2.82163,
0.422754,
4.11335
],
[
4.66856,
8.64076,
2.32936
],
[
6.37637,
4.41123,
2.55111
],
[
1.12623,
5.10192,
4.37623
],
[
4.52175,
5.0396,
6.09173
],
[
2.40646,
4.07138,
0.94242
],
[
1.9462,
8.55217,
1.07381
],
[
5.63175,
1.14343,
5.16737
],
[
2.128,
0.79042,
4.98165
],
[
5.32823,
8.0702,
1.66802
],
[
5.73489,
4.0211,
1.66897
],
[
1.96679,
5.4359,
5.00323
],
[
5.33341,
5.3451,
5.50519
],
[
1.55382,
3.64596,
1.49199
]
] |
[
true,
true,
true
] |
C24H24
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 48
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/3662/MD_9227642908899945704603662.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x2x3"}, "hash": "9227642908899945704603662841450792353844238779400398652070414283727933236316402064006659331259392495544732672518448774084617953389209290526302229448696907", "id": "MD_9227642908899945704603662"}
|
PO_5981396979411645608414917
|
5981396979411645608414917587574054039820501403463829032211884808432012664820035209673255386099043115598268812960550959453147255003678922928450403884885874
| 2025-04-16T21:30:02
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,627.593866
|
[
[
0.77657986,
-1.95666809,
1.10228114
],
[
-0.94622044,
-1.13814191,
-0.8302551
],
[
-2.95290329,
0.10094734,
-1.26227502
],
[
-2.83900176,
-0.46055918,
0.71226021
],
[
-0.9683855,
0.06813962,
-0.78279784
],
[
0.73147147,
-0.24952499,
-0.7998598
],
[
-1.07602399,
-0.64094553,
-0.57838281
],
[
1.71145494,
-0.53061358,
-0.0609234
],
[
-4.70223185,
-2.48997896,
-6.09683749
],
[
0.03678036,
1.36328781,
0.48584211
],
[
3.4602413,
0.87724329,
0.70298464
],
[
-0.40301297,
3.58181081,
-2.31480268
],
[
1.37351265,
3.11134423,
2.88198009
],
[
-0.00497289,
-1.92067166,
-0.30469625
],
[
-1.17131093,
0.55696576,
-0.90259992
],
[
0.80306596,
-2.64617704,
2.11761571
],
[
-0.22588193,
1.70413473,
-0.32764928
],
[
4.5976163,
2.00806456,
3.3195001
],
[
2.76564229,
-0.76587382,
0.88648195
],
[
-0.37438501,
-2.09220735,
0.69653206
],
[
0.44092732,
-0.30672685,
0.21775037
],
[
-0.97979269,
0.09877318,
0.80919474
],
[
-2.0474285,
-1.05577697,
0.34803339
],
[
1.99425931,
2.78315461,
-0.01937693
]
] |
[] | null | null | null | null | null | null | 8.09212
| 2.721768
| null |
CO_9017795389087007468647837
|
9017795389087007468647837451442665025038361311037672142324385165029162050223554269653924331772218640389086217134451381183279514285106374398594851638058289
|
4469002902880709166949728594654122461982682966844645174723956775470080800432554463734078479542501155310418240214318961131099202322835299847098223226639168
|
[
[
5.33143,
0,
0
],
[
0,
5.25187,
0
],
[
-2.600323901348149,
0,
6.936423041033291
]
] |
[
[
1.70774,
5.08425,
6.05809
],
[
1.03974,
0.143574,
0.937753
],
[
-0.095681,
2.65274,
4.26541
],
[
2.95091,
2.71328,
2.57133
],
[
0.926686,
4.87642,
5.38849
],
[
1.68039,
0.278686,
1.80198
],
[
0.804715,
2.7214,
4.91746
],
[
1.92,
2.90153,
2.13745
],
[
2.70461,
4.08293,
6.20108
],
[
0.0330272,
1.07805,
0.844601
],
[
-1.16522,
1.61189,
4.3204
],
[
3.88121,
3.70437,
2.53935
],
[
2.50498,
3.09809,
5.35877
],
[
0.0632487,
2.08948,
1.36981
],
[
-0.872993,
0.813054,
5.05358
],
[
3.66813,
4.64679,
1.78368
],
[
4.29416,
0.87695,
-0.0295406
],
[
-1.61418,
4.20885,
6.99385
],
[
-0.334014,
3.72252,
3.35008
],
[
3.0657,
1.63808,
3.46251
],
[
3.49257,
1.62564,
-0.112885
],
[
-0.692031,
3.60664,
6.82533
],
[
0.538813,
4.46905,
3.20037
],
[
2.2883,
0.703873,
3.51036
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/0770/MD_6128271349992784112950770.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
|
PO_1153607901502330523590990
|
11536079015023305235909905843925075005502137436574819665621822116688345580167880099237318615500891928861735873933336737391888784402954057711704043825950222
| 2025-04-16T18:22:24
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,628.237703
|
[
[
-0.61559199,
2.06881989,
-1.94814062
],
[
-2.41665122,
0.41778216,
0.37070098
],
[
1.68353857,
0.02020651,
-1.28942455
],
[
-2.76745054,
-1.14106201,
-0.94946786
],
[
3.01923407,
-1.75180819,
-0.09315118
],
[
4.50620933,
-3.7208354,
4.04197226
],
[
-3.13050272,
-1.62546586,
-0.4630157
],
[
0.94775314,
-0.83534013,
0.74615229
],
[
-1.69126552,
1.0732834,
1.40626381
],
[
-3.19454737,
2.83857823,
0.2820849
],
[
-0.97961962,
3.21412239,
3.80386127
],
[
4.4677584,
0.88200334,
0.23011637
],
[
-1.02345505,
0.51390645,
0.76895452
],
[
1.40528823,
-0.93629182,
0.12717087
],
[
-1.88089862,
-1.39740418,
-0.36607549
],
[
0.88604206,
0.42376796,
-0.53875356
],
[
-0.60023291,
-0.26394824,
0.38942909
],
[
-1.23636185,
1.96882783,
-2.73203437
],
[
-0.17606692,
0.32246715,
1.01319805
],
[
-0.18497265,
-0.00827357,
0.09722305
],
[
-0.12182943,
-0.86039068,
-0.02425836
],
[
2.02343793,
-0.70069052,
-2.11703678
],
[
1.61231806,
-1.38099333,
-3.4432884
],
[
-0.53213338,
0.8787386,
0.68751942
]
] |
[] | null | null | null | null | null | null | 7.105496
| 2.666665
| null |
CO_9679861228866090829668973
|
967986122886609082966897394663982975495050147977003752621220051823735435039085134849759762516622671364969971903224154280085361604831821484563120432736663
|
11555347170935444434512133572531574479100047090316235200453028412967302743699513604266033052786661822687327800854938962419731061399817011371350649290450459
|
[
[
5.5966,
0,
0
],
[
0,
6.61585,
0
],
[
-1.5031161734334253,
0,
6.1984618205860444
]
] |
[
[
1.13956,
2.45106,
-0.162673
],
[
2.88874,
3.96854,
6.06084
],
[
0.921498,
5.94675,
3.27537
],
[
3.32639,
0.830027,
3.27799
],
[
0.315537,
2.53719,
0.99311
],
[
3.56134,
3.95841,
4.86499
],
[
1.80542,
5.93386,
2.16171
],
[
2.36625,
0.93918,
4.2676
],
[
-0.744572,
3.20321,
4.8868
],
[
4.76546,
3.21985,
1.03262
],
[
1.25637,
6.68932,
4.33942
],
[
2.91496,
0.0409461,
2.15025
],
[
2.1335,
1.96042,
-0.238463
],
[
1.91242,
4.56111,
6.0817
],
[
0.0772608,
5.36938,
3.35487
],
[
4.24814,
1.31255,
3.45512
],
[
0.804445,
2.08534,
1.84852
],
[
3.30533,
4.38738,
3.99628
],
[
1.59916,
5.33074,
1.24543
],
[
2.62735,
1.55518,
5.11834
],
[
-0.0421692,
3.45842,
4.09197
],
[
4.04529,
3.38167,
1.97127
],
[
0.591476,
6.89246,
5.39013
],
[
3.63212,
-0.225004,
1.33059
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/2427/MD_8957425062916214148262427.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"}
|
PO_6084562644249339499986351
|
6084562644249339499986351167754151398495250914178861648845485004906511540829422405536428282966656785985371715762068192216129328077458133992808168031811194
| 2025-04-16T15:44:32
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -25,253.42383
|
[
[
2.37478094,
-1.07248803,
1.59222814
],
[
0.65511518,
-0.81628875,
-1.75181602
],
[
0.85755274,
2.5213831,
1.57836608
],
[
-1.30186455,
0.21583817,
-1.94667073
],
[
1.94668495,
-0.54783404,
-1.11918933
],
[
-2.73462048,
0.02034703,
1.47173872
],
[
0.94383553,
0.44125089,
1.18234098
],
[
-2.00517175,
-0.50761233,
-2.24438523
],
[
1.11054986,
0.4346382,
-1.79141814
],
[
-1.71785704,
-0.21476984,
-2.20154157
],
[
2.69149605,
-1.48645577,
1.01544758
],
[
0.41339305,
0.12039381,
1.47313708
],
[
-0.18491494,
0.39903377,
0.16479017
],
[
-3.06638017,
0.27559443,
2.5569521
],
[
-2.92535553,
-2.18280503,
0.48573151
],
[
2.68771096,
0.29920747,
-0.45805722
],
[
-2.17461436,
0.60001201,
-1.67889596
],
[
0.32831161,
0.21767138,
0.65068045
],
[
0.38280801,
0.18017471,
-1.07191168
],
[
0.63651503,
0.85948963,
1.31334607
],
[
2.38211237,
-0.06124486,
1.18701339
],
[
0.82078427,
0.38292472,
0.99070948
],
[
-2.25712149,
0.36180748,
-2.35910934
],
[
-0.17681874,
0.17871876,
0.93847907
],
[
-0.3025821,
-3.38597635,
1.4594993
],
[
-0.59035219,
-5.11453831,
2.36312975
],
[
2.36879005,
-4.53618934,
-0.7132279
],
[
2.23752625,
1.58843233,
-1.57943085
],
[
-0.38121228,
4.70164333,
-0.15998217
],
[
1.58026081,
1.0703624,
-0.4782963
],
[
0.82021222,
-1.12587429,
-1.67104255
],
[
-3.75999095,
-0.64289432,
1.20751064
],
[
0.15282839,
3.36542532,
-0.7346505
],
[
13.92692462,
1.66699724,
-4.70510359
],
[
-1.635999,
3.07193502,
2.36052445
],
[
-4.47949708,
-0.98386908,
1.89587137
],
[
-1.86303344,
0.81829788,
-1.30678014
],
[
-1.6010954,
2.13978617,
-0.27470686
],
[
1.0028373,
3.45287454,
0.3246474
],
[
-0.97266694,
-0.37970198,
0.57022584
],
[
0.26683203,
-2.01823612,
0.78742619
],
[
-0.26439401,
-1.17526554,
-0.15191719
],
[
-0.77685024,
0.82474142,
0.38955806
],
[
2.94754207,
-1.42967521,
-1.22217497
],
[
0.05731234,
-1.06094487,
0.57137971
],
[
-10.77190492,
-1.2118606,
2.5763299
],
[
0.11076462,
0.10178084,
-0.95264182
],
[
2.24081633,
-0.35623737,
-0.5341134
]
] |
[] | null | null | null | null | null | null | 14.794462
| 3.072941
| null |
CO_4329234551383313438897392
|
4329234551383313438897392078852756866336030507471498407392987750569882476949355736515197225049691391714342028847638786281147068646213353246280724506040282
|
6541328898565505600769469914239956645321376858655147728269938354833882112768854089624218702246440918470229291869332828198454857036885585707133026975890511
|
[
[
9.95149,
0,
0
],
[
0,
6.0021,
0
],
[
-0.8779922049564315,
0,
6.897736018443713
]
] |
[
[
3.36902,
3.03274,
4.05694
],
[
6.03845,
3.02212,
2.89158
],
[
5.23182,
0.142577,
6.27345
],
[
3.61413,
5.4705,
0.640038
],
[
4.56012,
3.03581,
4.92868
],
[
4.91652,
2.87888,
2.07685
],
[
4.07601,
-0.14599,
5.51899
],
[
4.78006,
5.68296,
1.42212
],
[
3.53842,
2.89677,
2.69764
],
[
5.83254,
3.05467,
4.31111
],
[
5.94808,
6.12151,
0.808484
],
[
2.85401,
-0.454498,
6.10254
],
[
2.39661,
2.86518,
4.48863
],
[
7.11901,
2.95998,
2.27355
],
[
6.25184,
0.731256,
5.90648
],
[
2.53125,
5.2364,
1.03942
],
[
4.83855,
2.85823,
6.03672
],
[
4.91693,
2.73196,
0.988416
],
[
4.07329,
-0.138045,
4.46418
],
[
4.6626,
5.18213,
2.35051
],
[
2.56735,
2.87723,
2.03248
],
[
6.69717,
2.91479,
4.88804
],
[
6.89182,
6.13705,
1.58508
],
[
2.09064,
-0.669974,
5.34095
],
[
0.8033,
2.08666,
0.282282
],
[
8.02745,
4.18028,
6.61791
],
[
9.1751,
4.88615,
3.03954
],
[
-0.0198586,
1.40194,
3.80536
],
[
9.34938,
1.81842,
0.492237
],
[
-0.622674,
4.25942,
6.31753
],
[
0.571874,
5.33435,
2.85311
],
[
8.67102,
0.99805,
4.02694
],
[
0.289133,
3.1932,
6.52738
],
[
8.41253,
2.90743,
0.321783
],
[
8.29883,
5.65112,
3.6581
],
[
0.975093,
0.631408,
3.11052
],
[
1.6427,
1.40849,
0.716411
],
[
7.36083,
4.94465,
6.54688
],
[
8.89954,
3.70089,
2.85364
],
[
0.367098,
2.42975,
3.91166
],
[
8.85785,
1.07074,
1.02229
],
[
-0.223589,
5.26797,
6.03581
],
[
1.27897,
4.596,
2.39086
],
[
7.76769,
1.62511,
4.52807
],
[
1.28494,
3.5399,
6.23424
],
[
7.54369,
2.82585,
0.539822
],
[
7.37963,
5.27456,
4.12657
],
[
1.7275,
1.28749,
2.83116
]
] |
[
true,
true,
true
] |
C24H24
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 48
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/9662/MD_8722039970351817256879662.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "2x3x3"}, "hash": "8722039970351817256879662738631659993212395373612882128442077748034676800707913967084172404101594382041547921188924448225831010954248762267687827140449371", "id": "MD_8722039970351817256879662"}
|
PO_6135396980174726162763824
|
6135396980174726162763824462722342778117573035477102193838681799645135985640337489828270737966309983418691505644612396772257988804156993206460272588916784
| 2025-04-16T21:14:40
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,626.381423
|
[
[
-2.2290034,
0.11050095,
0.13633263
],
[
4.7086245,
-5.30435173,
1.49742401
],
[
-1.83164772,
-4.38320742,
-0.82716545
],
[
-1.19392092,
0.49978296,
2.83032868
],
[
-1.45819578,
8.83360585,
-10.83079646
],
[
-5.07856721,
2.97080818,
0.41620929
],
[
-1.39460119,
-0.49106805,
0.22011069
],
[
2.58451664,
-1.32693334,
-4.05218687
],
[
0.36446083,
-3.5337757,
3.29610948
],
[
-3.32882403,
1.84773857,
0.95158631
],
[
-3.42990868,
0.97651021,
2.14654661
],
[
2.76166901,
3.0420964,
-0.37674473
],
[
1.99643553,
-0.31760118,
-0.28868465
],
[
-2.55541787,
1.79454451,
-0.64140733
],
[
1.81043276,
2.45442798,
-0.47566866
],
[
-0.74974396,
-1.8818149,
-0.87741616
],
[
1.40221658,
-7.287243,
10.40344597
],
[
1.07275315,
0.55187556,
-0.93138963
],
[
0.86259074,
0.96337903,
1.146734
],
[
0.15070345,
1.09076659,
1.09266599
],
[
2.27960667,
0.01368868,
-2.58954404
],
[
2.7513019,
-0.29092813,
-1.92678435
],
[
2.47717845,
0.43489554,
-1.27780273
],
[
-1.97265944,
-0.76769756,
0.95809739
]
] |
[] | null | null | null | null | null | null | 14.052227
| 4.207596
| null |
CO_1138738046333800489331498
|
11387380463338004893314987409977765299966431550745567932831114395733734877584578770745407481449611853053321846910425345860480761538811920435461668763677942
|
10010652744995640756239905240498803580655343667901847450325012378120713543084638812524803093213811433377031860363278583818729469946525170840312994336427451
|
[
[
5.46003,
0,
0
],
[
0,
6.4544,
0
],
[
-1.4664344554331223,
0,
6.047195915423822
]
] |
[
[
1.13656,
2.50527,
0.229739
],
[
2.89563,
4.21174,
6.03614
],
[
0.969551,
5.51554,
2.78174
],
[
2.9625,
0.84887,
3.00883
],
[
0.114902,
2.37802,
1.18188
],
[
3.92188,
4.09981,
5.04923
],
[
1.89001,
5.52931,
1.72725
],
[
1.9829,
0.738329,
4.12691
],
[
-0.424966,
3.41792,
5.19527
],
[
4.50971,
3.27325,
1.06952
],
[
1.09428,
6.16131,
3.96829
],
[
2.93998,
-0.0621522,
1.91194
],
[
1.71178,
1.62845,
0.272634
],
[
1.98047,
4.58929,
5.85834
],
[
0.149186,
4.63859,
2.79015
],
[
3.68233,
1.72333,
3.19922
],
[
0.218764,
1.93177,
1.93906
],
[
3.52607,
4.57827,
4.17404
],
[
1.63805,
4.87589,
0.844559
],
[
2.07975,
1.28967,
5.00729
],
[
0.324916,
3.35632,
4.52805
],
[
3.56437,
3.29745,
1.85509
],
[
0.167429,
5.98866,
4.69977
],
[
3.84776,
0.124113,
1.20484
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/2427/MD_8957425062916214148262427.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"}
|
PO_1162078791446523442469468
|
11620787914465234424694688228863689535952160457388973816799938452950890336814576995005079319807193614599807088821838517698292330583599087507402467952113058
| 2025-04-16T17:29:12
|
DS_xaq6jwha0a7o_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,626.941525
|
[
[
1.13542121,
-1.52499118,
0.42721845
],
[
1.71300057,
1.67412263,
-0.27871955
],
[
0.51780702,
-2.56290615,
-2.92028337
],
[
0.39480263,
-0.63546201,
1.17227435
],
[
-0.27429392,
1.7306974,
0.18729187
],
[
-1.07775149,
0.75592986,
0.42663049
],
[
-1.92865345,
-0.5935565,
2.85267772
],
[
0.59700392,
1.12423498,
-0.64133846
],
[
-2.04948866,
1.63347242,
-0.82002856
],
[
-1.15092046,
-2.84440718,
-0.4504066
],
[
-3.47837718,
1.05598055,
2.39337331
],
[
4.58314314,
3.1106029,
-0.62472009
],
[
-1.79119611,
1.65785707,
0.75742245
],
[
-0.91831617,
0.64774915,
-0.85366795
],
[
1.75953192,
1.44644398,
-0.10182869
],
[
-0.52796843,
-0.73579345,
-0.95718795
],
[
0.48812935,
-1.80248433,
1.33735873
],
[
0.01020647,
-2.4978127,
1.96246876
],
[
-1.00688813,
-1.54450761,
-1.9821255
],
[
-0.91003312,
-2.55451301,
-1.66514519
],
[
0.99418364,
0.02914239,
-1.16503907
],
[
2.09533434,
0.57409911,
-1.67700208
],
[
3.22283603,
1.25827031,
-0.2279368
],
[
-2.39751311,
0.59783139,
2.84871373
]
] |
[] | null | null | null | null | null | null | 5.574166
| 2.664662
| null |
CO_7402013713642511178102934
|
7402013713642511178102934499573955900661696104239790287294625238590972510968244931691881624196477022920463216281036878597914938659766768458937091033854002
|
4323343706367576457203827869672223336992551135821197546466237026448026012963362699566539267056533306375810331269103197748137143941519547646689004510980959
|
[
[
5.46003,
0,
0
],
[
0,
6.4544,
0
],
[
-1.4664344554331223,
0,
6.047195915423822
]
] |
[
[
1.18366,
2.21804,
0.175465
],
[
3.0927,
3.98791,
5.93739
],
[
0.597856,
5.78436,
2.89375
],
[
2.86558,
0.871286,
3.02155
],
[
0.191744,
2.33972,
1.13502
],
[
4.17886,
4.0411,
4.98897
],
[
1.54648,
5.74482,
1.79852
],
[
2.02687,
0.833134,
4.1609
],
[
-0.212308,
3.14469,
5.2203
],
[
4.67501,
3.36602,
1.11424
],
[
0.926934,
6.38555,
4.04637
],
[
2.68819,
-0.0583815,
1.91249
],
[
2.00173,
1.39949,
0.131271
],
[
2.32753,
4.71447,
5.91012
],
[
-0.322595,
5.0936,
2.83145
],
[
3.73146,
1.54447,
3.21826
],
[
0.184205,
1.8655,
2.05538
],
[
4.13238,
4.90483,
4.16616
],
[
1.56264,
5.00096,
1.0936
],
[
2.28782,
1.66887,
4.98586
],
[
0.669925,
3.19528,
4.66007
],
[
3.79158,
3.30804,
1.89755
],
[
-0.0746951,
6.17849,
4.69942
],
[
3.55128,
-0.178641,
1.01536
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS",
"benzene_val_AIMS_PBE0_MBD"
] | null |
data/MD/2427/MD_8957425062916214148262427.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Kapil, V., and Engel, E. A. DFT polymorphs PNAS 2022 PBE0 MBD benzene validation. ColabFit, 2023. https://doi.org/10.60732/eb286cb6
Cite this dataset
Kapil, V., and Engel, E. A. DFT polymorphs PNAS 2022 PBE0 MBD benzene validation. ColabFit, 2023. https://doi.org/10.60732/eb286cb6This 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_xaq6jwha0a7o_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 PBE0 MBD benzene validation
Description
Benzene validation PBE0-MBD 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
200
Number of atoms
6072
Elements included
C, H
Properties included
energy, atomic forces
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
- 20
Size of downloaded dataset files:
390 kB
Size of the auto-converted Parquet files:
390 kB
Number of rows:
201