DFT-Polymorphs -- ColabFit
Collection
Datasets from DFT-Polymorphs in ColabFit format
•
18 items
•
Updated
property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_4915854519813394244028873
|
4915854519813394244028873274451256668686220697980934216918245049175861667510364116423294864619317233459952901595546579052881256226764876223902989242800734
| 2025-04-16T16:21:06
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,853.96954
|
[
[
-3.07606742,
1.02024117,
-1.55769338
],
[
0.04658198,
-0.8291181,
1.45491186
],
[
0.51996115,
1.77514485,
-0.97172933
],
[
-5.02295636,
1.84410007,
2.23596324
],
[
4.27258983,
1.15506767,
-3.70145725
],
[
-0.05542049,
-0.57701549,
-0.01881921
],
[
-2.02598313,
-0.7285978,
5.5890172
],
[
3.17267787,
-0.96930178,
-2.75124221
],
[
-0.9060819,
-1.54470436,
1.99239033
],
[
-0.21172711,
1.16792827,
-1.40650511
],
[
-0.02390253,
-1.08865025,
-2.87313154
],
[
0.67239448,
1.57695882,
1.25053981
],
[
-0.11088707,
1.68501633,
-2.1999754
],
[
1.25762918,
-2.37891315,
1.25993293
],
[
0.26463376,
2.11492075,
0.05494323
],
[
-2.01388179,
-1.98501278,
0.35564342
],
[
-0.84886362,
-1.44672746,
0.51601171
],
[
-0.56419939,
-0.00476539,
-1.13532447
],
[
0.26318274,
-0.39399299,
0.43191091
],
[
2.62400076,
-3.08700959,
0.17146123
],
[
2.02531979,
0.00689379,
2.46481348
],
[
0.40378856,
0.93850246,
-0.24870248
],
[
-0.02417411,
0.02628635,
-0.47969046
],
[
-0.08353489,
0.55501874,
-0.35674081
],
[
-2.11685651,
-0.03646719,
2.87332447
],
[
-0.24460867,
0.57489394,
-0.04342392
],
[
2.28800744,
0.49286717,
-2.32077034
],
[
-0.48162254,
0.13643595,
-0.58565789
]
] |
[] | null | null | null | null | null | null | 5.989372
| 2.557778
| null |
CO_1232113153384416490473069
|
12321131533844164904730695824639505782808858536349984817416480727763676563711863139542370802628676244499582209337048222533971249708812077067768137529352077
|
3320510777802054930813582750792696458049410801472765819590346890217476939138804359139226945008123659345501223484389701945575827532646042004437746696559797
|
[
[
5.464,
0,
0
],
[
0,
8.766,
0
],
[
-0.28717847196075935,
0,
4.995752648524772
]
] |
[
[
0.311659,
8.32791,
5.05413
],
[
4.94118,
0.636351,
-0.0257916
],
[
4.85975,
3.69999,
2.49443
],
[
0.418965,
4.92915,
2.45147
],
[
1.17357,
8.32688,
3.9072
],
[
3.9294,
0.562699,
1.11864
],
[
3.85637,
3.8362,
3.55873
],
[
1.31341,
4.88921,
1.35189
],
[
1.23941,
0.441919,
3.01767
],
[
3.94375,
8.49149,
2.01836
],
[
3.89049,
4.66761,
4.49491
],
[
1.23716,
4.00199,
0.49373
],
[
2.11023,
7.30911,
3.86283
],
[
2.94932,
1.53345,
1.01803
],
[
2.93014,
2.77301,
3.70817
],
[
2.38311,
5.81267,
1.3817
],
[
5.41957,
7.34253,
5.10943
],
[
-0.00817762,
1.59441,
0.184756
],
[
-0.0888436,
2.7539,
2.55282
],
[
5.12013,
6.00955,
2.41289
],
[
1.05195,
8.58971,
0.92884
],
[
4.0462,
0.482319,
4.07911
],
[
4.30868,
3.63837,
1.56716
],
[
0.947159,
4.91102,
3.41559
],
[
2.71388,
7.43407,
2.96635
],
[
2.39996,
1.2841,
1.80051
],
[
2.27802,
2.85745,
4.54082
],
[
3.10862,
5.44859,
0.831317
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_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_1003275262855661985378944
|
10032752628556619853789443230494054265910969987542449500675432250869813046765185709846425829264273598555709554035513928917267553251033929222619148599842099
| 2025-04-17T17:35:57
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,854.056204
|
[
[
3.99190101,
4.69062294,
3.13265656
],
[
0.24623314,
3.93084021,
-0.13804686
],
[
-2.18393582,
1.65583169,
0.28904959
],
[
0.14914343,
-0.19783928,
0.5050094
],
[
3.48239068,
-1.14383127,
-0.38796575
],
[
2.13224557,
0.54617879,
-0.63282749
],
[
-0.83045338,
2.22526919,
3.00851276
],
[
-3.38785338,
-2.31706305,
0.75595401
],
[
-2.09595386,
1.76492238,
0.01741389
],
[
-0.787664,
-0.30125204,
0.77948588
],
[
0.5232803,
-3.55012285,
-2.99800497
],
[
-0.37205185,
1.466882,
1.65090023
],
[
-2.36807032,
-1.38282895,
2.32719307
],
[
0.25140423,
-1.12445099,
0.122586
],
[
3.46707613,
1.77258982,
-2.95583281
],
[
0.34769457,
1.73029059,
0.85008117
],
[
-2.61903455,
-7.0726961,
-0.77732188
],
[
-0.56101564,
-0.90677147,
-0.497726
],
[
0.10004719,
-1.10429884,
-0.17444614
],
[
0.17401122,
-0.00612495,
-1.4163151
],
[
-2.01642691,
0.03634616,
-2.2764194
],
[
-0.25673187,
0.33458465,
-0.39087481
],
[
1.14584991,
-0.92721448,
0.77308812
],
[
0.41747226,
-0.93536723,
-0.26247571
],
[
0.73024845,
0.71472402,
-1.34139604
],
[
-0.42521925,
-0.48981658,
0.53626024
],
[
-1.09099386,
0.5754952,
1.37296675
],
[
1.83640657,
0.01510045,
-1.8715047
]
] |
[] | null | null | null | null | null | null | 7.581992
| 2.685759
| null |
CO_3016878644653661168727113
|
3016878644653661168727113057121619474780267271992569745669886391622823502316978703825464856126475041648878628922237048908522735622846899746303632787270894
|
42000035531223208898289044420539650183178497125705876717923228075464741408216058472876854343649620220972967821556147295704078398908051262118972553215865
|
[
[
5.464,
0,
0
],
[
0,
8.766,
0
],
[
-0.28717847196075935,
0,
4.995752648524772
]
] |
[
[
0.304934,
8.22693,
4.93552
],
[
4.94725,
0.412466,
0.0883661
],
[
4.71216,
3.86867,
2.45771
],
[
0.376861,
4.88193,
2.5587
],
[
1.21638,
8.44451,
3.78488
],
[
3.90827,
0.373342,
1.17298
],
[
3.72608,
3.87951,
3.64435
],
[
1.41535,
4.71988,
1.39862
],
[
1.50498,
0.601908,
3.07844
],
[
3.95229,
8.27578,
2.00817
],
[
3.64063,
4.90824,
4.42246
],
[
1.4827,
3.72124,
0.656711
],
[
2.08284,
7.4015,
3.67552
],
[
3.20278,
1.50628,
1.12856
],
[
2.87775,
2.81763,
3.84026
],
[
2.11749,
5.75829,
1.27535
],
[
5.27841,
7.42636,
4.79664
],
[
-0.0746761,
1.44763,
0.264658
],
[
-0.380938,
2.90937,
2.21294
],
[
5.42482,
5.88216,
2.7692
],
[
1.33025,
8.14979,
0.899025
],
[
4.14946,
0.476244,
4.13677
],
[
4.01542,
4.24688,
1.62653
],
[
0.885014,
4.86426,
3.53131
],
[
2.88258,
7.63159,
3.22479
],
[
2.6707,
1.67136,
1.91462
],
[
2.30762,
3.01861,
4.57018
],
[
2.6251,
5.63787,
0.493135
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_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_1003303626327961943172190
|
10033036263279619431721909608475757615291780295894469755859470404967029382708609089390301410769610521927514398100011136864445978678471885560828573672550883
| 2025-04-16T18:57:08
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,853.811085
|
[
[
3.20942578,
1.26598211,
0.23637671
],
[
-0.91083592,
-3.23534577,
1.7385109
],
[
-1.447134,
1.2557813,
1.63067847
],
[
0.37466459,
0.1094584,
-0.02405058
],
[
1.07618979,
3.02500882,
-0.18480112
],
[
-2.93578327,
4.22411665,
-0.06865385
],
[
2.78804439,
6.13742266,
2.21153606
],
[
1.06170959,
1.30483612,
-1.71089907
],
[
-1.50760037,
-2.64110422,
2.17367056
],
[
1.02209451,
-3.14551584,
0.777094
],
[
-0.63991042,
-3.72957511,
-2.65818232
],
[
-0.30831841,
1.35081765,
1.45890796
],
[
-0.95216491,
1.5620183,
-1.6883144
],
[
-0.40724135,
-2.9289635,
-0.0319302
],
[
-3.11696236,
-1.39799853,
0.89259089
],
[
-6.45856996,
-1.34945549,
5.76153403
],
[
-2.03788508,
-2.30036226,
-0.89257543
],
[
1.24309602,
2.31512842,
-0.29696238
],
[
0.34676138,
-0.18054282,
-0.64355837
],
[
0.61645239,
-1.62336037,
-0.15017435
],
[
0.12984377,
0.83524082,
-0.73195262
],
[
-0.33345029,
0.68650409,
-1.3595853
],
[
0.13184126,
-0.65774155,
-0.56139798
],
[
-0.39211847,
-0.47593949,
-1.00968915
],
[
-0.04421536,
-0.23654476,
1.34995902
],
[
3.00336956,
0.74591225,
-1.63799608
],
[
2.01483857,
0.45962878,
-0.55052657
],
[
4.47385858,
-1.37540665,
-4.02960884
]
] |
[] | null | null | null | null | null | null | 8.759534
| 3.063431
| null |
CO_3328940081396930645073490
|
332894008139693064507349084576970173363250981291733615482904960224920314855982316735371569997117009542018586922664385714290024502766693322095119470345170
|
9609406717119309681215956152814011544767619844876839699338385307178394830682380589447881230862562433138737985502279225547003944543902145578153116333348350
|
[
[
5.464,
0,
0
],
[
0,
8.766,
0
],
[
-0.28717847196075935,
0,
4.995752648524772
]
] |
[
[
-0.197339,
8.15259,
4.925
],
[
4.67573,
0.598961,
0.149774
],
[
5.16072,
3.75716,
2.49909
],
[
0.613889,
4.97638,
2.33427
],
[
0.872945,
8.21769,
3.79001
],
[
3.7989,
0.450421,
1.38319
],
[
4.10753,
3.94685,
3.6285
],
[
1.59035,
4.74526,
1.16325
],
[
1.04025,
0.47366,
3.03215
],
[
3.56435,
8.28977,
2.07594
],
[
4.16566,
5.04566,
4.35993
],
[
1.66081,
3.73776,
0.451191
],
[
1.7691,
7.2337,
3.75319
],
[
2.97729,
1.5836,
1.62224
],
[
3.31158,
3.01204,
3.8332
],
[
2.34944,
5.88235,
0.897286
],
[
4.81599,
7.2421,
4.81419
],
[
-0.25077,
1.45737,
0.311068
],
[
0.178226,
2.83412,
2.811
],
[
5.50834,
5.96254,
2.18831
],
[
0.638078,
7.85706,
0.863758
],
[
3.61357,
0.636111,
4.42781
],
[
4.53613,
3.67171,
1.62409
],
[
1.19516,
5.19776,
3.26949
],
[
2.30085,
7.43638,
2.90387
],
[
2.09826,
1.19412,
2.23471
],
[
2.45267,
3.18915,
4.46031
],
[
3.04062,
5.83409,
0.348648
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_AIMS_PBE0_MBD"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_1003450805999915693919391
|
10034508059999156939193912689389803860189266935519732164948611729424855284751782558065406837387367984897107887759737049574754106391811797257988884246239050
| 2025-04-16T20:14:25
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,853.59207
|
[
[
3.74127271,
1.89082986,
1.32161934
],
[
-3.36322635,
-0.12332075,
0.11292303
],
[
1.23413631,
-4.26537735,
-1.38834255
],
[
-3.58791054,
-0.69594173,
-7.69035375
],
[
3.04276495,
-1.21140927,
0.46047786
],
[
-0.43704558,
-1.02343317,
-0.24894658
],
[
-4.22098455,
2.76392824,
4.38562815
],
[
2.17283612,
2.85151198,
0.72867953
],
[
-1.04683248,
-1.17078787,
1.72252323
],
[
1.18850923,
1.88345032,
-1.71760387
],
[
1.21220022,
-2.17278867,
-2.54793895
],
[
-1.33103196,
-0.26690247,
1.27503717
],
[
-3.59150671,
1.30856044,
1.0790034
],
[
1.06279517,
-2.18989524,
1.8084288
],
[
-0.24463539,
-0.64796373,
-0.44937845
],
[
-0.95487535,
-1.6009858,
-0.31001806
],
[
-0.16913333,
-1.72457127,
-0.537175
],
[
0.30529853,
1.4733305,
0.31842073
],
[
-0.37098213,
2.75905839,
0.94279119
],
[
1.48821914,
-1.53087963,
0.16023682
],
[
-0.29723126,
-0.97196185,
-2.40398935
],
[
0.03158682,
0.25518031,
0.57983793
],
[
0.63717264,
0.61477163,
0.2946673
],
[
2.74216653,
1.35850084,
4.39332424
],
[
-0.42569237,
0.37951561,
-0.67704469
],
[
-0.13647153,
1.56163545,
-1.98828006
],
[
2.20107966,
0.68719877,
-0.64490239
],
[
-0.88247851,
-0.19125353,
1.02037499
]
] |
[] | null | null | null | null | null | null | 8.514633
| 2.89805
| null |
CO_6945990638718085837473522
|
6945990638718085837473522437982801185170577577592833092715038301227779933617040015045299863486427622505917706557882710249591289025366435545131953806339694
|
5139450225282278977435379533078350548024382793000174992564556534614025023784642973600440118452332875951906465442547892406389240425260291621018759682248338
|
[
[
5.464,
0,
0
],
[
0,
8.766,
0
],
[
-0.28717847196075935,
0,
4.995752648524772
]
] |
[
[
0.253551,
8.16446,
5.0279
],
[
4.92175,
0.34934,
-0.0657615
],
[
4.66325,
4.04489,
2.52877
],
[
0.266685,
5.08037,
2.38386
],
[
1.26433,
8.29886,
3.83466
],
[
3.9627,
0.295628,
1.17157
],
[
3.93576,
4.08339,
3.7596
],
[
1.25771,
4.75508,
1.19221
],
[
1.33188,
0.456116,
3.01419
],
[
3.89777,
8.05811,
1.92644
],
[
3.89415,
5.08852,
4.56757
],
[
1.31233,
3.8462,
0.376212
],
[
2.32687,
7.36858,
3.8693
],
[
3.07128,
1.27512,
1.32412
],
[
3.0153,
3.15321,
3.94183
],
[
2.18337,
5.76123,
1.12636
],
[
5.39184,
7.22972,
5.37314
],
[
-0.210956,
1.30927,
-0.347491
],
[
-0.449662,
2.88911,
2.30361
],
[
5.08555,
6.00548,
2.00295
],
[
1.09133,
8.54062,
1.02502
],
[
3.99814,
0.0744729,
4.06943
],
[
3.86234,
4.02339,
1.75695
],
[
0.590521,
5.51075,
3.19893
],
[
3.00545,
7.5242,
3.18088
],
[
2.59948,
0.874637,
2.20949
],
[
2.13812,
3.31966,
4.5408
],
[
2.88178,
5.6152,
0.369727
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_AIMS_PBE0_MBD"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_1009728333962791956306900
|
10097283339627919563069008994457434085764460307682199430410696006506509897728292636709641242752497832754562958719147324506976675384006339003771859770833315
| 2025-04-16T21:43:16
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,854.193096
|
[
[
2.30801748,
4.99713501,
0.97997857
],
[
-1.70334935,
-4.82768418,
0.90447103
],
[
1.37168676,
-3.6917108,
2.60755277
],
[
0.04425486,
1.0688636,
0.17049654
],
[
-1.13934658,
-2.88266238,
-0.54559188
],
[
1.33203358,
3.55324395,
-3.40948276
],
[
-0.15602362,
-1.15138543,
0.68393224
],
[
-0.18799857,
2.62177772,
1.26646267
],
[
0.0214276,
0.97886283,
0.13454768
],
[
0.46234457,
-1.47745361,
0.39506748
],
[
-1.5400658,
-1.53818355,
-0.41477211
],
[
-0.6912666,
-1.58137562,
0.15472483
],
[
-2.49230555,
0.23131209,
3.63311802
],
[
-1.33978084,
-1.88383262,
1.571207
],
[
0.9230365,
2.28973064,
0.08153375
],
[
-0.59209192,
-2.05870601,
0.63470306
],
[
-0.21579846,
-1.90173684,
-0.03961235
],
[
1.0935771,
3.02173346,
0.69612128
],
[
-1.32866704,
3.03218698,
-1.25146389
],
[
0.32910706,
0.33947806,
-0.6381215
],
[
-1.40583417,
-1.40682452,
-1.7189474
],
[
-0.18756065,
-0.14662767,
1.16910451
],
[
0.02105716,
-0.53966947,
-0.46284714
],
[
-0.29099069,
-0.79694238,
-1.46845719
],
[
1.78969412,
0.66548956,
-2.64493703
],
[
1.61802128,
1.1720043,
-1.16993408
],
[
1.73612384,
0.64614909,
-1.30920543
],
[
0.22069796,
1.26682779,
-0.00964865
]
] |
[] | null | null | null | null | null | null | 5.590945
| 2.587619
| null |
CO_9536233780962049513940148
|
9536233780962049513940148095718005079028347647082845607823122161150579297734383159632753622668284907781882406794205830483566076189352088513146736926555852
|
8490080866245774296277979563261166718765845679125187364940998577291143037464397829983387483639759921434592480277100925490156384981232342720995229640610280
|
[
[
5.464,
0,
0
],
[
0,
8.766,
0
],
[
-0.28717847196075935,
0,
4.995752648524772
]
] |
[
[
0.203947,
8.28295,
4.96312
],
[
4.80588,
0.557866,
-0.145086
],
[
4.76832,
3.92927,
2.51066
],
[
0.509457,
4.83943,
2.52898
],
[
1.26086,
8.50134,
3.86231
],
[
3.73867,
0.199477,
1.11637
],
[
3.86681,
4.16896,
3.72317
],
[
1.45136,
4.67579,
1.32841
],
[
1.19135,
0.60774,
3.01783
],
[
3.78884,
8.02686,
1.84466
],
[
4.07697,
5.15263,
4.44438
],
[
1.43922,
3.77934,
0.53092
],
[
2.10457,
7.4848,
3.7616
],
[
2.90653,
1.2189,
1.24013
],
[
2.98155,
3.12869,
3.93903
],
[
2.287,
5.72351,
1.13176
],
[
5.3033,
7.31716,
5.07342
],
[
-0.353496,
1.50637,
0.0284325
],
[
-0.29986,
2.75315,
2.73995
],
[
5.53429,
5.84219,
2.51906
],
[
1.0929,
8.64017,
0.918052
],
[
4.09121,
0.540485,
3.81935
],
[
4.18826,
4.04708,
1.61479
],
[
1.0246,
4.9396,
3.53623
],
[
2.62766,
7.39599,
3.00569
],
[
2.14448,
0.886039,
2.02923
],
[
2.22213,
3.22153,
4.68358
],
[
2.94888,
5.34375,
0.488156
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_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_4464403615952050267929876
|
4464403615952050267929876896980149160236320695650964346966771210083010793737453706626160740271938324933436574753507668341158002545769623723759494853023496
| 2025-04-16T21:29:37
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,854.463538
|
[
[
0.36140351,
-0.83666882,
-0.69914713
],
[
0.03570793,
0.30517539,
0.15683234
],
[
0.69285384,
-1.40631241,
0.32608512
],
[
-0.06467777,
-3.69628812,
2.39801885
],
[
-1.38538952,
2.03396483,
0.53940101
],
[
1.62782859,
2.93727469,
-2.852835
],
[
2.76353544,
-1.09132924,
-2.92922311
],
[
-3.5769027,
2.58737999,
0.2455818
],
[
-0.63936728,
0.35276892,
1.86511631
],
[
-0.45358342,
-0.25724122,
-0.8277257
],
[
-0.2740993,
0.04696297,
0.54513503
],
[
1.00598969,
-0.41352158,
0.36295118
],
[
-0.54842468,
-0.61005249,
1.10329227
],
[
0.81540938,
0.07351312,
-0.04288536
],
[
0.98402211,
0.84663601,
-0.87105921
],
[
-1.08698899,
-0.44169688,
0.72000754
],
[
-0.81111751,
-3.83378897,
1.47409079
],
[
0.45495762,
2.61343502,
0.76293196
],
[
-0.77175469,
3.97949303,
-1.74247203
],
[
-0.30368644,
-1.89495311,
-1.52178726
],
[
-2.46215361,
-0.62287649,
-0.75815217
],
[
2.61035905,
-1.59627991,
2.81902512
],
[
0.3379518,
-1.12250427,
-0.7677446
],
[
-0.03069191,
0.20293412,
1.21628054
],
[
1.04416453,
2.34855368,
0.54880118
],
[
-0.59351317,
-0.48885922,
-0.55165991
],
[
1.21377116,
-0.21341808,
-0.62968814
],
[
-0.94560366,
0.19769902,
-0.88917145
]
] |
[] | null | null | null | null | null | null | 4.421434
| 2.22932
| null |
CO_1895974010666351913778370
|
1895974010666351913778370590246334743662462647318140100876834943083371790602984902227698071235798392288461927414394479051153845881263562820863133717211120
|
11278046965563494282470726485199386611164594682055475412472868045526014284512570402312923571812810510477440979077403206645842457804919177143122999624643917
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
2.38651,
0.669269,
2.36732
],
[
2.14707,
4.50407,
2.86203
],
[
3.08542,
-0.384039,
4.21184
],
[
1.8895,
5.77291,
0.955304
],
[
2.42555,
0.459367,
3.65459
],
[
2.06302,
4.62641,
1.58418
],
[
1.53961,
1.51715,
4.56507
],
[
2.54962,
3.33817,
0.743273
],
[
2.89809,
-0.051974,
1.67796
],
[
2.06828,
5.36871,
3.4404
],
[
0.530086,
1.37101,
4.19669
],
[
3.58875,
3.24983,
0.926309
],
[
1.91742,
2.46967,
4.09013
],
[
1.91573,
2.51937,
1.11947
],
[
5.57523,
0.641462,
2.76471
],
[
-0.724277,
4.26059,
2.64962
],
[
-0.318958,
2.03861,
1.24462
],
[
4.96407,
2.77638,
3.84062
],
[
6.26941,
0.81754,
1.67223
],
[
-1.47507,
3.9672,
3.71122
],
[
6.72052,
-0.370897,
0.804889
],
[
-1.77096,
5.09417,
4.69292
],
[
5.32111,
1.66574,
3.23708
],
[
-0.639895,
3.45322,
1.97931
],
[
4.43493,
5.82272,
0.603255
],
[
0.722133,
-1.53793,
4.96474
],
[
-1.03514,
6.13923,
1.54035
],
[
6.10453,
-1.04443,
4.38331
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_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_4560226909897856427602938
|
4560226909897856427602938941397915201958484851778426006784324182381644763681845425359472043080669725763142506726143152647310318103055413015850821209307566
| 2025-04-16T18:22:48
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,853.918549
|
[
[
0.84404303,
1.91242676,
0.64270903
],
[
-0.48217776,
-0.49788438,
-2.34790083
],
[
0.60783274,
-0.61709669,
-1.47098784
],
[
1.13400139,
-3.90377654,
2.23760574
],
[
-0.120196,
0.95624204,
-0.84852794
],
[
-1.97607694,
-1.48796509,
5.48448469
],
[
-1.72418077,
2.18242369,
0.48059179
],
[
0.24764481,
-1.71591228,
-1.631899
],
[
-0.77191557,
-2.07417137,
2.91586979
],
[
1.02613566,
3.42937255,
-3.52981785
],
[
-0.30934472,
-3.62865979,
-2.15986399
],
[
-0.38001348,
1.38370583,
2.10448835
],
[
-1.76931068,
1.54572721,
0.3520125
],
[
1.66556816,
-1.31830042,
-1.51945534
],
[
1.71619712,
1.68381187,
-0.09968062
],
[
1.65698681,
0.58144853,
-0.20084411
],
[
1.46551802,
-0.8131992,
-0.33944933
],
[
-0.9700574,
0.45967835,
0.79454842
],
[
-0.99604842,
0.78758594,
0.84428789
],
[
-2.06780153,
3.70874713,
-1.32875434
],
[
0.38448777,
-1.83292769,
-1.08153632
],
[
0.55016078,
0.85664667,
0.13017916
],
[
1.26900771,
-0.13256942,
2.32952764
],
[
-0.65856572,
-0.96893456,
-0.95676206
],
[
0.20834621,
-1.03992316,
-0.85625999
],
[
-0.02159978,
0.28101958,
-0.02424166
],
[
0.83731564,
0.66517492,
-0.28017113
],
[
-1.36595707,
-0.40269046,
0.35984735
]
] |
[] | null | null | null | null | null | null | 6.016518
| 2.454089
| null |
CO_1296980477900124479195377
|
1296980477900124479195377732363708471694655894456399117221710765602034745651119149936889756478132110842630497620855244642909672937608600469800821401659714
|
7610308386628961329743041154627261463780559628638453202364842675435368042747506321787386097520153604388712185928982465579486170194117248748554201872942297
|
[
[
5.464,
0,
0
],
[
0,
8.766,
0
],
[
-0.28717847196075935,
0,
4.995752648524772
]
] |
[
[
0.253018,
8.17742,
5.06638
],
[
4.86523,
0.37918,
-0.0895271
],
[
4.69066,
4.04435,
2.50524
],
[
0.305257,
5.16102,
2.27328
],
[
1.30103,
8.25697,
3.89654
],
[
3.95312,
0.302525,
1.05405
],
[
3.90505,
4.08562,
3.83039
],
[
1.28654,
4.82798,
1.18484
],
[
1.32251,
0.41423,
3.0246
],
[
3.8739,
8.02733,
1.85684
],
[
3.95029,
5.13907,
4.57245
],
[
1.29344,
3.82767,
0.414118
],
[
2.3013,
7.36605,
3.89529
],
[
3.11732,
1.3124,
1.3776
],
[
3.00026,
3.07957,
3.95995
],
[
2.14573,
5.77853,
1.08379
],
[
5.15325,
7.29919,
5.37801
],
[
-0.176892,
1.28515,
-0.539075
],
[
-0.221303,
3.07543,
2.27592
],
[
5.3061,
5.98975,
1.98094
],
[
0.988769,
8.72708,
0.971904
],
[
3.91652,
-0.076994,
4.13853
],
[
3.9493,
4.09623,
1.58235
],
[
0.886815,
5.51174,
3.18367
],
[
2.91064,
7.77911,
3.23034
],
[
2.52793,
0.948758,
2.09432
],
[
2.22645,
3.23035,
4.61809
],
[
2.98454,
5.64467,
0.482625
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_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_4606860546813857590391073
|
4606860546813857590391073566878283655083526399325123921207527322380458032806901049956532002841327934362370458183674432974092225200345937236982016141669863
| 2025-04-16T21:27:22
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,853.453446
|
[
[
0.00736567,
-3.95461883,
-4.06707751
],
[
-2.85279249,
-1.22333725,
1.03751303
],
[
0.91881438,
-1.04788771,
0.43932703
],
[
1.38621132,
-3.3866289,
-0.70475884
],
[
-0.0264916,
-0.83412607,
-1.47044816
],
[
-2.5619485,
-0.73594482,
1.08517291
],
[
-2.55281195,
1.5391401,
5.53433199
],
[
0.61113713,
4.22146689,
3.66424285
],
[
0.16117169,
0.48565724,
0.45541127
],
[
0.46010467,
1.92698814,
-1.53959306
],
[
0.92991271,
-2.53690892,
-2.28722215
],
[
-0.32466794,
-3.01016899,
-1.42704987
],
[
2.42372627,
1.14940347,
-1.22921472
],
[
-0.36182234,
-0.91380443,
1.12951468
],
[
0.34969055,
0.18805656,
-0.63319746
],
[
0.32173107,
-0.72604953,
0.03766798
],
[
1.89197254,
2.29804369,
0.68819943
],
[
0.60447195,
2.8004603,
0.1816151
],
[
-0.58203554,
1.31211141,
0.85915198
],
[
-0.8598596,
1.8842956,
-0.21613208
],
[
0.32457922,
-0.26478795,
1.77133511
],
[
0.45037712,
0.1959203,
1.5272402
],
[
-1.12174498,
-0.13133627,
-2.05127678
],
[
-0.0386177,
0.18003937,
-1.22470537
],
[
-3.69659943,
0.84855731,
2.69143462
],
[
2.53974793,
-0.55299686,
-2.03004565
],
[
2.28578619,
0.95213567,
-2.13958601
],
[
-0.68740835,
-0.66367951,
-0.08185048
]
] |
[] | null | null | null | null | null | null | 6.286066
| 2.698183
| null |
CO_4515782540755645290858873
|
4515782540755645290858873588091945362370128221187097838564194335664813957374592131416605611573191251102822132035746446798667744500876664426560501788237969
|
13137554742130863201971226348485881003623203342089027722245676986783680139753875988006374753067430014492121478994019915086256936025893777849790326359861935
|
[
[
5.464,
0,
0
],
[
0,
8.766,
0
],
[
-0.28717847196075935,
0,
4.995752648524772
]
] |
[
[
0.300981,
8.06283,
4.96144
],
[
5.15014,
0.431956,
-0.181206
],
[
4.73073,
3.93348,
2.69165
],
[
0.141746,
5.16463,
2.49307
],
[
1.36512,
8.12837,
3.82384
],
[
4.22005,
0.321455,
1.08236
],
[
3.73572,
4.13611,
3.7548
],
[
1.10924,
4.88555,
1.26355
],
[
1.43688,
0.318736,
3.06269
],
[
4.18476,
8.0528,
1.79279
],
[
3.67034,
5.21077,
4.44902
],
[
1.12007,
3.97407,
0.522665
],
[
2.10413,
7.03364,
3.63542
],
[
3.30387,
1.29986,
1.30164
],
[
2.85564,
3.15965,
4.09798
],
[
1.95279,
5.923,
1.18543
],
[
5.13886,
7.03174,
4.80101
],
[
0.351021,
1.21687,
-0.200501
],
[
-0.186054,
2.93157,
2.65847
],
[
4.99124,
5.92107,
2.13138
],
[
1.18405,
8.07617,
0.822548
],
[
4.2897,
0.390006,
3.83296
],
[
4.11807,
3.78431,
1.86378
],
[
0.650662,
5.38801,
3.45277
],
[
2.97584,
7.07552,
2.87423
],
[
2.54466,
1.11684,
2.09102
],
[
2.07526,
3.29358,
4.84622
],
[
2.68911,
5.86001,
0.510141
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_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_4617258343423643340143123
|
4617258343423643340143123481837341741152971122525822028891757487820227402599263421329246757497030715696204154092440864321341752466419682714624067903355629
| 2025-04-16T18:41:56
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,853.731266
|
[
[
4.25567524,
0.11591589,
-1.02328863
],
[
-3.83201799,
-2.112735,
0.76708714
],
[
0.74640059,
-2.815127,
-0.81597917
],
[
0.97405442,
-1.55098643,
0.846917
],
[
-0.43840552,
2.07236241,
-2.471295
],
[
-1.96939541,
-0.52102427,
2.17810345
],
[
-2.90905406,
-1.5301134,
3.85221294
],
[
-0.5599331,
-1.12248102,
0.15983617
],
[
-0.02611138,
-1.4458414,
1.84144501
],
[
-0.41805104,
2.97848778,
-2.22829104
],
[
0.94107315,
-0.52670031,
-1.26826779
],
[
-0.27153001,
0.55590361,
1.0297912
],
[
2.18147719,
0.14684133,
-1.67092079
],
[
0.28634897,
-3.16186231,
1.44006744
],
[
6.29998401,
-0.15725722,
-6.53992003
],
[
3.36627114,
-0.02077071,
-2.19958825
],
[
0.20131956,
-0.08256488,
0.46920645
],
[
0.98416773,
2.11415914,
-0.03464566
],
[
-2.33284606,
3.0012992,
0.37733674
],
[
-0.09031863,
1.10015587,
-0.00769519
],
[
-0.88027291,
-0.96281627,
-0.59874382
],
[
0.06120705,
0.73208799,
0.48933939
],
[
0.58938799,
-0.01037141,
0.23736659
],
[
-0.62529313,
0.22417182,
-1.6630593
],
[
-2.87148845,
0.85386917,
2.81314155
],
[
1.81792848,
0.47840982,
-1.95495925
],
[
-3.36355616,
1.58361938,
4.02723208
],
[
-2.11702167,
0.06336824,
1.94757076
]
] |
[] | null | null | null | null | null | null | 9.08213
| 2.943523
| null |
CO_2065185939783000416872634
|
2065185939783000416872634201451134361804490295925829909244134295437595869290610829908470673667654962939960327450461088149402992567394051216366341281799483
|
8047259709943606726154196014965042915521084232509235442060408212904228661369717809075375694238502066882456840397822592704703116824989877477508717494642349
|
[
[
5.464,
0,
0
],
[
0,
8.766,
0
],
[
-0.28717847196075935,
0,
4.995752648524772
]
] |
[
[
0.283135,
8.05773,
4.96318
],
[
5.14588,
0.437304,
-0.151119
],
[
4.73126,
3.9415,
2.68832
],
[
0.153946,
5.13573,
2.46446
],
[
1.36527,
8.11476,
3.82948
],
[
4.20062,
0.29386,
1.06409
],
[
3.75289,
4.20545,
3.77277
],
[
1.09606,
4.94278,
1.28357
],
[
1.44042,
0.343477,
3.04598
],
[
4.21701,
8.017,
1.80641
],
[
3.64677,
5.22087,
4.4721
],
[
1.09011,
3.98252,
0.513154
],
[
2.12938,
7.07675,
3.65175
],
[
3.29487,
1.31234,
1.29469
],
[
2.84537,
3.18457,
4.07184
],
[
1.91454,
5.92997,
1.17927
],
[
5.22108,
7.11295,
4.87093
],
[
0.104646,
1.37217,
-0.229304
],
[
-0.0349503,
2.87692,
2.74766
],
[
4.98878,
5.96645,
2.24491
],
[
1.2045,
8.21933,
0.883605
],
[
4.23744,
0.223408,
3.94631
],
[
4.06137,
3.73913,
1.82131
],
[
0.732646,
5.27314,
3.43893
],
[
2.88855,
7.11636,
2.8042
],
[
2.59116,
0.983996,
2.0998
],
[
2.2628,
3.27867,
4.73705
],
[
2.70109,
5.75259,
0.38034
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_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_4620135650105412938744806
|
4620135650105412938744806501873113091867913023451888535510322932823559010861968635568855348520198506100505754318657170270580564420986581895537692468445850
| 2025-04-16T15:44:34
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,854.801756
|
[
[
1.97916776,
4.47389995,
0.04389799
],
[
-0.97433591,
-4.63919055,
0.79968931
],
[
0.326307,
0.71557111,
1.0661919
],
[
0.50563065,
-1.03803836,
-2.38234547
],
[
-1.2822968,
-1.99062569,
-0.5235451
],
[
0.12126807,
0.69412768,
-0.43090766
],
[
-0.48434403,
-1.35200708,
1.84727254
],
[
-0.60659474,
2.97350659,
2.16084161
],
[
1.14953869,
0.96438217,
-0.50664599
],
[
0.30229436,
0.3291496,
-0.29766269
],
[
0.46196081,
-0.27498878,
-1.69722847
],
[
-0.50936605,
-1.36199618,
-0.61243388
],
[
-0.12985819,
1.62685652,
0.32670629
],
[
0.27020906,
0.09379654,
0.35423666
],
[
1.18339334,
1.08366798,
-1.8297973
],
[
-0.40395289,
-0.54933001,
-0.32102874
],
[
-2.73986341,
-3.23408617,
-2.38669125
],
[
0.77478385,
1.87968051,
0.32114304
],
[
-1.87693511,
1.71979495,
-2.38075645
],
[
1.05634731,
-0.6984949,
0.70842692
],
[
1.25563793,
-0.67146569,
3.19496908
],
[
-0.32723511,
1.10602682,
-0.14931486
],
[
0.95466135,
0.00775718,
1.53076473
],
[
0.63436008,
-0.20617662,
0.33193816
],
[
-1.08184506,
0.03452117,
-0.04611733
],
[
0.98263114,
-1.22333615,
-0.91998425
],
[
-0.65988296,
-0.1065562,
0.79533608
],
[
-0.88168114,
-0.3564464,
1.00304509
]
] |
[] | null | null | null | null | null | null | 4.892322
| 2.077393
| null |
CO_1017546132954320936137510
|
10175461329543209361375100010989572851132941228454895143858923252649286970927325257425251816413685446180587834112500847590509608846709076331062346613936569
|
3549605287563245053363917751415438821907763679186882859551866464314523464417880989465442987820365988835500460372630309049655060442607198477295943318820024
|
[
[
5.464,
0,
0
],
[
0,
8.766,
0
],
[
-0.28717847196075935,
0,
4.995752648524772
]
] |
[
[
-0.00316132,
8.22077,
5.02968
],
[
4.89104,
0.730984,
0.347577
],
[
5.06758,
3.57747,
2.48616
],
[
0.204838,
4.92387,
1.96969
],
[
1.15656,
8.56482,
4.10377
],
[
3.79064,
0.433096,
1.43251
],
[
4.01182,
3.9593,
3.5143
],
[
1.43237,
4.64822,
0.957827
],
[
1.08705,
0.808349,
3.44961
],
[
3.84958,
8.26575,
2.21205
],
[
3.91941,
4.9888,
4.18461
],
[
1.51736,
3.68798,
0.2544
],
[
2.0477,
7.56354,
3.94161
],
[
2.82677,
1.35524,
1.4396
],
[
3.23004,
2.91125,
3.86409
],
[
2.32827,
5.63879,
0.934871
],
[
5.0127,
7.41307,
4.67448
],
[
0.123538,
1.3585,
0.800902
],
[
0.339603,
2.85803,
3.18258
],
[
4.8752,
5.40679,
1.30949
],
[
0.752235,
7.74847,
0.804398
],
[
4.18726,
0.974024,
4.39376
],
[
4.53754,
3.10779,
1.59408
],
[
0.382219,
5.69157,
2.71042
],
[
2.84309,
7.82399,
3.35832
],
[
2.23528,
1.4474,
2.26933
],
[
2.50111,
3.27634,
4.39786
],
[
2.98906,
5.54926,
0.157624
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_AIMS_PBE0_MBD"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_1060461837133255089790501
|
10604618371332550897905019794722026584115177355817348251749161333013686702439879112638415685156542042335284209998277270310356105521336328786767587326946287
| 2025-04-17T18:16:17
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,853.575086
|
[
[
0.78663633,
0.06558101,
0.49394916
],
[
-0.68614498,
1.67313883,
-4.80376685
],
[
-0.56299806,
0.04046058,
-3.38739791
],
[
0.92799073,
0.13200264,
2.88106995
],
[
0.01225556,
-0.40180869,
0.58815061
],
[
1.27944095,
1.63269067,
3.5261915
],
[
0.31822563,
-3.38186971,
-2.07671594
],
[
2.79966071,
5.2201301,
0.78371339
],
[
-0.62290199,
-2.71446696,
-0.59884721
],
[
-1.00447735,
1.02493825,
2.18559566
],
[
1.43477783,
-0.95401872,
0.9184786
],
[
0.91456425,
-0.01394733,
0.36809264
],
[
-0.22114172,
1.34702401,
0.13820123
],
[
-5.2850984,
-3.68289635,
-0.66926145
],
[
-0.74969601,
-0.53745418,
2.93048355
],
[
-0.65777192,
-0.47101604,
2.90471797
],
[
0.09856975,
-3.43683281,
1.00846593
],
[
0.42163914,
3.42928139,
0.89617839
],
[
1.39872799,
5.28779904,
-4.71094149
],
[
0.96652575,
-5.71566313,
-3.93026977
],
[
-2.1176151,
-2.29762481,
1.94148359
],
[
0.39007951,
3.7035431,
0.17362671
],
[
-0.10967602,
-0.2406642,
-0.80637904
],
[
-0.65345509,
0.54912497,
0.4554828
],
[
2.78053685,
0.91924773,
-0.27327364
],
[
-1.54314122,
-1.03914019,
-0.37134897
],
[
-0.69028826,
0.5393648,
-0.77161746
],
[
0.37477512,
-0.67692398,
0.20593802
]
] |
[] | null | null | null | null | null | null | 7.218741
| 3.108203
| null |
CO_1232113110270846907972926
|
12321131102708469079729266615179226259622253892451409977187050029745948329930819944610356360669696488476840838739448105215649736117045304484518278786211124
|
9067534690582490559981474378431962154274468105982001117104968717627063191772926615430708366531639635367874159288496268478246857940606281448242050686400784
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
2.26462,
0.428614,
2.32645
],
[
2.13032,
4.38453,
2.61799
],
[
3.21577,
-0.502607,
4.16761
],
[
1.6093,
5.55181,
0.613122
],
[
2.53702,
0.48222,
3.52876
],
[
1.99581,
4.44948,
1.31001
],
[
2.15963,
1.76346,
4.40849
],
[
2.43709,
3.28468,
0.448778
],
[
3.02568,
-0.571571,
1.2023
],
[
2.00816,
5.72392,
3.33255
],
[
1.42755,
2.42987,
3.84189
],
[
3.13962,
2.68326,
0.978436
],
[
3.20055,
2.07145,
4.48979
],
[
1.63618,
2.74752,
0.468947
],
[
5.63378,
0.576229,
2.90379
],
[
-0.948407,
4.49514,
2.69581
],
[
-0.418912,
2.13159,
1.54121
],
[
5.09572,
2.92199,
4.05368
],
[
6.2742,
0.889248,
1.87548
],
[
-1.49915,
4.1646,
3.94114
],
[
6.6251,
-0.200533,
0.898423
],
[
-1.67233,
5.14891,
4.96455
],
[
5.4869,
1.39113,
3.4925
],
[
-0.691712,
3.60536,
2.25928
],
[
4.03989,
6.36247,
0.747155
],
[
0.833884,
-1.4236,
5.21973
],
[
-1.16674,
6.07968,
1.51351
],
[
6.16347,
-1.01366,
4.48545
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_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_4658890033928310025930390
|
4658890033928310025930390628144541152193151471043577084201635975861331651127477846832014140301194784612653630391179457116156203036183929714619199359621900
| 2025-04-16T21:52:07
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,853.413157
|
[
[
0.04615002,
0.04771964,
-1.37601983
],
[
-0.34700445,
2.06060254,
-0.30193218
],
[
2.95766612,
-3.96558577,
1.58560984
],
[
1.50425586,
-0.24797591,
0.11059182
],
[
-2.51362724,
2.73172712,
0.11888464
],
[
-0.9363146,
-3.4804624,
0.69561627
],
[
0.76616978,
-1.62588171,
-2.30640866
],
[
0.77691766,
7.13353879,
0.656122
],
[
-0.70316212,
0.19953939,
-0.32706983
],
[
-0.916889,
1.14088509,
0.09460363
],
[
0.89409982,
-0.30957085,
0.65000725
],
[
-2.23730486,
-3.5633941,
-0.62231784
],
[
-0.26124623,
-0.88721314,
1.99227579
],
[
0.86442127,
0.57123004,
-0.79782566
],
[
1.01459342,
-1.27922751,
-1.88632141
],
[
0.26546903,
-1.41434693,
1.18862591
],
[
0.25904973,
-3.13482713,
0.83254033
],
[
-0.40877784,
-0.25619962,
0.46284382
],
[
-1.42184211,
2.43736878,
-0.40318908
],
[
-0.45746651,
1.84865935,
-1.81172639
],
[
-1.12520757,
1.76882402,
1.45174414
],
[
-4.56294854,
0.67003256,
-4.86888296
],
[
0.29317052,
1.07198224,
-0.17007247
],
[
-0.3962639,
0.41438306,
1.22099769
],
[
-0.24428,
-0.18655895,
-0.54421666
],
[
4.31679148,
2.2311147,
1.14408139
],
[
0.88711845,
-1.52295809,
1.49197836
],
[
1.6864618,
-2.45340522,
1.71946008
]
] |
[] | null | null | null | null | null | null | 7.205656
| 2.705588
| null |
CO_6797958138160772802351723
|
6797958138160772802351723266691412734237354418121086340493059376172827742086761502596312873944737534998310418435114767841007775817073033597949216972380950
|
10601824257560633145183811745947026369632143880063718632459324984451397315394802030212949216350715180645076878283871600477489384205485845052180330319503193
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
2.07878,
0.416912,
2.39026
],
[
2.46548,
4.50112,
2.76432
],
[
3.10656,
-0.423252,
4.09532
],
[
1.53504,
5.57258,
1.00822
],
[
2.39586,
0.429547,
3.57516
],
[
2.29429,
4.66259,
1.52474
],
[
1.83336,
1.607,
4.47948
],
[
2.94084,
3.4534,
0.659682
],
[
2.7808,
-0.727817,
1.68574
],
[
2.05876,
5.65995,
3.52827
],
[
0.736527,
1.66337,
4.25388
],
[
4.03127,
4.19088,
0.852275
],
[
2.22305,
2.49149,
3.83486
],
[
2.6898,
2.53182,
1.23526
],
[
5.64581,
0.667893,
2.79877
],
[
-1.31141,
4.32544,
2.5893
],
[
-0.471046,
2.19896,
1.27401
],
[
5.58438,
2.76201,
4.2445
],
[
6.26162,
1.00162,
1.64645
],
[
-1.51101,
3.88336,
3.87253
],
[
6.46037,
-0.222422,
0.730649
],
[
-1.91949,
5.05198,
4.77662
],
[
5.5024,
1.37059,
3.45691
],
[
-0.951,
3.57703,
1.97508
],
[
3.98275,
6.41098,
0.707922
],
[
0.470368,
-1.68352,
4.99368
],
[
-1.2775,
6.15446,
1.23723
],
[
5.87039,
-1.11742,
4.10651
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_AIMS_PBE0_MBD"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_1062055069269982577514063
|
10620550692699825775140638383498997702417798886737623714139646260770724631112330650040262342558181771373495712314960988668167515218401361691621146653495889
| 2025-04-16T17:41:42
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,854.155382
|
[
[
2.85960668,
2.26382776,
0.81083177
],
[
1.62266228,
2.13112167,
-0.50065479
],
[
-2.87188021,
0.82566156,
-0.82732042
],
[
2.12030511,
-0.65807195,
-0.91739565
],
[
0.06198851,
-2.91456403,
0.18061237
],
[
-3.40952535,
-0.02387208,
-0.07471841
],
[
-0.95138367,
-2.24203207,
2.34686901
],
[
0.39550764,
0.20785147,
2.04693439
],
[
-0.22603576,
-0.14660433,
0.99775954
],
[
1.55378703,
2.1584603,
-1.64601446
],
[
-0.92142994,
-1.67729253,
-2.19528811
],
[
-0.25391047,
0.71518939,
0.55151014
],
[
-0.72294483,
1.70405935,
-0.68723616
],
[
1.65796782,
-2.35140522,
0.79065049
],
[
1.95772079,
2.47153827,
-1.14308576
],
[
0.14764534,
-2.80821141,
-1.24142894
],
[
-0.48128389,
-1.90397209,
-0.15302116
],
[
-1.73410978,
-2.03766924,
0.05459789
],
[
-0.19998144,
2.29144858,
-0.60749233
],
[
-0.74972676,
0.74174533,
0.03220554
],
[
-0.61301285,
-0.66542668,
-2.19924878
],
[
-0.25751514,
0.2031008,
2.30349464
],
[
0.62623882,
-2.19557372,
2.1553822
],
[
0.82452337,
0.20902249,
-0.4606042
],
[
-1.27569525,
0.90940055,
1.45520433
],
[
1.11802881,
0.88228758,
-1.32518349
],
[
1.14659355,
0.58359003,
-0.62329925
],
[
-1.42414042,
1.32639022,
0.87593962
]
] |
[] | null | null | null | null | null | null | 3.73627
| 2.41821
| null |
CO_1368086201420130538176454
|
1368086201420130538176454422188638805205641316458254604309337180890711788666640275219510899866537880679028234325075745770315674939792285781372841519528238
|
8585813235540587645234516900121816040915599539744194109418202930342774938874783352313866283934337136720842128417651517600773880195186965239421890257812255
|
[
[
5.464,
0,
0
],
[
0,
8.766,
0
],
[
-0.28717847196075935,
0,
4.995752648524772
]
] |
[
[
0.198198,
8.26238,
4.98211
],
[
4.78498,
0.440243,
-0.0964762
],
[
4.83149,
3.86709,
2.50223
],
[
0.46437,
4.87412,
2.5019
],
[
1.27142,
8.50636,
3.83285
],
[
3.83826,
0.216206,
1.10012
],
[
3.88079,
4.20139,
3.70063
],
[
1.43114,
4.74178,
1.26259
],
[
1.22338,
0.654471,
3.01119
],
[
3.75467,
7.9242,
1.78708
],
[
4.0508,
5.13761,
4.52726
],
[
1.40961,
3.75326,
0.537417
],
[
2.1246,
7.45459,
3.71809
],
[
2.89069,
1.18195,
1.25721
],
[
2.96662,
3.16452,
3.94754
],
[
2.32332,
5.74457,
1.17693
],
[
5.39751,
7.25893,
4.92585
],
[
-0.150029,
1.51525,
-0.0274764
],
[
-0.409848,
2.72541,
2.58852
],
[
5.58962,
5.88404,
2.4484
],
[
0.977228,
8.44095,
1.03157
],
[
4.1087,
0.386223,
3.8092
],
[
4.28301,
4.26473,
1.51105
],
[
0.956114,
4.79795,
3.47186
],
[
2.77091,
7.45866,
2.85613
],
[
2.19931,
0.859807,
2.0786
],
[
2.21981,
3.30188,
4.66007
],
[
3.11083,
5.40455,
0.513632
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_AIMS_PBE0_MBD"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_1021776502757796082016616
|
102177650275779608201661676313355348841855824606002097492615731944808259781841291812514066803592774310622062200983260129250678151507695265128856141862164
| 2025-04-17T18:26:41
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,853.80018
|
[
[
-0.08506398,
-0.01575805,
3.25400623
],
[
-0.8075912,
-1.49940397,
-2.07964205
],
[
-1.35944938,
1.34220825,
0.93241943
],
[
0.55241376,
-1.95927084,
-0.66370134
],
[
1.13134912,
1.20107742,
-2.65071986
],
[
-0.1278131,
3.78061302,
1.39967885
],
[
-0.99282145,
-1.30504082,
-0.87709367
],
[
-0.79729752,
0.15612628,
-0.53780123
],
[
0.54561758,
-1.00831937,
1.06457216
],
[
0.58885009,
-0.46280672,
-0.3319978
],
[
1.2432361,
-0.62821232,
1.19665306
],
[
-0.7526569,
-0.3150623,
-1.0571179
],
[
0.67358681,
0.43450276,
-0.69757802
],
[
0.35574624,
0.22045521,
1.12111466
],
[
2.641885,
1.19815052,
-0.41824966
],
[
-1.04015698,
-2.36693072,
3.10604247
],
[
-0.87043913,
-3.37266065,
1.8235096
],
[
-1.04198304,
3.95811934,
0.69174603
],
[
-1.96658668,
2.96180498,
-0.0958725
],
[
2.60441217,
-1.60633727,
-3.17311765
],
[
3.55715002,
1.00281459,
1.07163979
],
[
-5.40787433,
-0.91937953,
-4.39428634
],
[
-1.27782306,
-0.88115254,
-1.86582092
],
[
-0.0480798,
1.59008723,
0.54767925
],
[
-2.54097452,
-0.8214483,
-0.2632579
],
[
5.56683409,
2.02825591,
2.0630992
],
[
-0.78668316,
0.26921152,
-0.55602676
],
[
0.44221325,
-2.98164364,
1.3901229
]
] |
[] | null | null | null | null | null | null | 7.028522
| 2.83203
| null |
CO_3987192060275007090004883
|
3987192060275007090004883618772326184071764821886741151521330858317665936317437771409832474609823307422054417313704058181048253673245465700710359645994888
|
7929825930778775027356173081088141126472907454070204082001530559920949067190304792448576870291769919346617008892792374961106630866571297030669544726148866
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
2.15215,
0.41927,
2.37353
],
[
2.53496,
4.64583,
2.87472
],
[
2.99351,
-0.659207,
4.16782
],
[
1.50779,
5.53109,
1.12241
],
[
2.35042,
0.325701,
3.6751
],
[
2.16335,
4.51563,
1.65283
],
[
2.0464,
1.5967,
4.57961
],
[
2.68515,
3.36665,
0.814523
],
[
2.57963,
-0.524229,
1.64393
],
[
1.85758,
5.63662,
3.51068
],
[
1.1258,
2.08379,
4.09633
],
[
3.64359,
3.14316,
1.35166
],
[
2.86251,
2.27103,
4.43516
],
[
1.97066,
2.52659,
0.811729
],
[
5.56331,
0.689458,
2.71909
],
[
-1.12755,
4.40553,
2.49671
],
[
-0.264651,
2.10204,
1.19147
],
[
5.45427,
2.78838,
4.09423
],
[
6.24585,
0.933438,
1.5615
],
[
-1.54392,
4.01263,
3.83998
],
[
6.31491,
-0.241344,
0.636468
],
[
-1.90868,
5.17388,
4.7428
],
[
5.81348,
1.42621,
3.43172
],
[
-0.887882,
3.49997,
2.05113
],
[
3.93856,
6.39387,
0.369329
],
[
0.309402,
-1.44404,
5.19128
],
[
-1.41953,
6.05476,
1.21162
],
[
6.03447,
-0.90451,
4.09891
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_AIMS_PBE0_MBD"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_4747928341482661304091152
|
4747928341482661304091152863131369563014280702925467427509010330321885492045554778936588651713094994151258280755637569665413922166531380637184961434115979
| 2025-04-16T16:03:49
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,853.990796
|
[
[
1.96619752,
-1.1327778,
2.5634597
],
[
-1.43029762,
-2.0004384,
-0.78034501
],
[
0.99619784,
-1.85109998,
0.81288271
],
[
1.01578145,
-2.73125061,
2.0319661
],
[
-3.10051059,
3.5292239,
-0.44973168
],
[
1.3609522,
3.2241258,
-3.5693538
],
[
4.18744993,
-0.44991722,
-0.05422929
],
[
-2.72585443,
1.17483147,
-0.86741703
],
[
-1.3607375,
1.02003176,
-0.84961811
],
[
0.80539335,
0.33247723,
0.34796914
],
[
-2.59951007,
0.99390095,
-0.85414995
],
[
1.12432597,
-1.00564953,
0.73830454
],
[
-1.41636321,
-1.29127381,
0.7433488
],
[
1.18153774,
0.11167024,
0.13882718
],
[
-0.01347239,
2.79776362,
0.59756284
],
[
-0.55412496,
-2.89557061,
0.52191588
],
[
-0.83185654,
-3.23030048,
1.10370065
],
[
-0.63045861,
-2.58239381,
0.67232297
],
[
-1.89399091,
4.38784802,
1.55943172
],
[
1.11706496,
1.23914266,
-4.456226
],
[
3.7908412,
-0.66539045,
-1.80428206
],
[
-3.91669339,
3.31782593,
-0.74079311
],
[
1.63783764,
-1.83985827,
-2.1523506
],
[
-0.22211809,
1.93625557,
2.60121464
],
[
-1.4163073,
-0.30041097,
-0.42476426
],
[
2.01264076,
0.89962597,
1.05700585
],
[
-0.27985969,
-0.56964344,
0.5973515
],
[
1.19593474,
-2.41874773,
0.91599668
]
] |
[] | null | null | null | null | null | null | 5.186254
| 3.0372
| null |
CO_1278967542647120886321846
|
12789675426471208863218462336614161529255062546391777319854476304586770066141430782573753493665977947148242036330345799038310598412956977711815896447068190
|
6333074886335897837671179651391755298668898027317923395568793764122554578567979474308999166350270595643242697377279389652193566304751144898864335412756428
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
2.13572,
0.445825,
2.32954
],
[
2.63679,
4.82696,
2.82909
],
[
2.94837,
-0.577387,
4.16648
],
[
1.42971,
5.51605,
1.07603
],
[
2.45055,
0.369554,
3.63285
],
[
2.08386,
4.5732,
1.67465
],
[
2.00177,
1.6044,
4.54531
],
[
2.65591,
3.3944,
0.80617
],
[
2.6474,
-0.467926,
1.92089
],
[
1.9947,
5.46339,
3.34723
],
[
1.14957,
1.979,
4.12872
],
[
3.6434,
3.30404,
1.15356
],
[
2.82133,
2.40075,
4.27472
],
[
1.91535,
2.57411,
0.972094
],
[
5.65313,
0.620557,
2.65321
],
[
-1.07218,
4.41549,
2.52345
],
[
-0.255074,
2.12738,
1.17743
],
[
5.43294,
2.8373,
4.11232
],
[
6.29457,
0.931052,
1.50845
],
[
-1.49366,
3.98406,
3.80649
],
[
6.30611,
-0.20542,
0.627477
],
[
-1.83362,
5.05779,
4.6942
],
[
5.38032,
1.50178,
3.31506
],
[
-0.862272,
3.55915,
1.83811
],
[
3.84997,
6.54354,
0.395376
],
[
0.578546,
-1.69433,
5.02891
],
[
-1.52897,
6.03767,
1.13717
],
[
6.07496,
-1.02131,
4.12904
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_AIMS_PBE0_MBD"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_1064354388015980887007782
|
10643543880159808870077829689653226957151481097927879985643528453867164985086979441339610461901379087464101499578018767494526791842874910487966929128723356
| 2025-04-16T21:14:40
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,854.832545
|
[
[
0.79242885,
0.25834502,
0.13393453
],
[
-1.06819641,
-1.96783737,
0.06444404
],
[
0.90098697,
3.36790896,
4.41304017
],
[
-2.62115538,
-2.15347782,
-2.06385454
],
[
1.00438951,
0.53580991,
-2.15456175
],
[
-2.67019873,
-0.54720037,
1.62570748
],
[
2.40681724,
3.8547968,
2.78439431
],
[
2.11723458,
-1.64884828,
-1.46475698
],
[
-1.20713063,
0.10630717,
1.56433781
],
[
1.14204054,
1.48334464,
-1.61892712
],
[
-0.84995102,
-3.3568464,
-3.28267356
],
[
-0.05364647,
1.65066611,
0.84256337
],
[
1.30577541,
-0.10436342,
-0.82884887
],
[
1.17349602,
-1.53095393,
-0.35640763
],
[
-1.750981,
-1.23969992,
0.21311283
],
[
-4.76524115,
0.39734209,
3.76860328
],
[
-0.1067076,
0.43476905,
0.27503308
],
[
0.70262512,
1.41605292,
0.02445635
],
[
0.92969941,
-2.53777615,
0.48191337
],
[
-1.07738531,
2.28267669,
-0.61602053
],
[
-0.21792233,
-0.14331363,
-0.03528156
],
[
0.07894714,
0.39107676,
0.45046728
],
[
-1.83892242,
-0.56005355,
-3.12318804
],
[
1.39740063,
-0.13570439,
2.30912011
],
[
-1.30877915,
0.08102426,
1.36322354
],
[
0.85120073,
-0.32664874,
-0.9060367
],
[
1.05405815,
1.15021015,
-0.61792284
],
[
3.67911729,
-1.15760657,
-3.24587144
]
] |
[] | null | null | null | null | null | null | 6.088331
| 2.646156
| null |
CO_8469480903772471823514010
|
8469480903772471823514010776505245132378226291842948575909707639396132917030569513863697211871257528939774180613168263867110115404519622157809710467168141
|
8336774255291802583011514995976920261507897169121651994745341611215305428794165854459186903518223635498056898132905376097044607892656911440093854388123520
|
[
[
5.464,
0,
0
],
[
0,
8.766,
0
],
[
-0.28717847196075935,
0,
4.995752648524772
]
] |
[
[
-0.16581,
8.10816,
4.92757
],
[
4.68167,
0.549537,
0.115856
],
[
5.10442,
3.76992,
2.44733
],
[
0.702363,
4.906,
2.34719
],
[
0.896933,
8.33238,
3.89434
],
[
3.80002,
0.466665,
1.33921
],
[
4.06991,
4.0436,
3.58961
],
[
1.50964,
4.74614,
1.13597
],
[
1.06654,
0.512459,
3.11067
],
[
3.62868,
8.22608,
2.0569
],
[
4.19349,
5.07067,
4.39176
],
[
1.54343,
3.70079,
0.458842
],
[
1.71787,
7.31587,
3.7663
],
[
3.0067,
1.56325,
1.55091
],
[
3.28984,
3.06918,
3.83072
],
[
2.3293,
5.77339,
0.954395
],
[
4.8237,
7.1572,
4.62732
],
[
-0.207901,
1.42688,
0.13685
],
[
0.100086,
2.89994,
2.7364
],
[
5.53946,
5.72119,
2.23199
],
[
0.69346,
7.9112,
0.847865
],
[
3.73389,
0.573655,
4.22937
],
[
4.71281,
3.70628,
1.52614
],
[
1.30201,
5.24398,
3.10698
],
[
2.41881,
7.51572,
3.01868
],
[
2.3334,
1.38403,
2.2815
],
[
2.54192,
3.10074,
4.54615
],
[
3.08423,
5.74325,
0.470021
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_AIMS_PBE0_MBD"
] | null |
data/MD/9937/MD_8804695634554787084129937.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "2x3x4"}, "hash": "8804695634554787084129937705305196876569062349847741977055411214883371785889499177386410996057366011770686042017284369891770237641823778156776844647970256", "id": "MD_8804695634554787084129937"}
|
PO_4766433655578505151496260
|
4766433655578505151496260242929958995091564588997642483014856338914759764006853861337572659717992497009743194715741838747781035088411313152711174166119983
| 2025-04-16T21:13:40
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,854.143997
|
[
[
1.60250132,
-1.74443487,
0.2149617
],
[
-0.20896017,
0.34186628,
-2.66618129
],
[
-0.63834564,
0.84944192,
0.92468466
],
[
1.49936297,
-0.47345934,
1.82839396
],
[
-2.61990399,
4.87069553,
-0.69469127
],
[
-2.03796268,
-1.994192,
2.9416681
],
[
1.49016035,
2.31228703,
1.75568132
],
[
2.22156741,
0.733428,
-3.20270519
],
[
-0.82439582,
-1.4105523,
1.91189937
],
[
1.11901804,
0.8398124,
-1.54789329
],
[
-1.47888169,
-2.78198476,
-1.99247402
],
[
-0.25535749,
1.53146295,
1.845554
],
[
1.13660584,
-2.90447274,
0.73463453
],
[
0.92964608,
0.92766934,
-1.64708032
],
[
0.21844731,
0.31116063,
-0.60018947
],
[
1.475327,
-3.04363958,
-0.61663349
],
[
0.57007871,
2.64300551,
0.51899342
],
[
-0.69353211,
-0.73618093,
-0.21731968
],
[
-1.83836612,
-0.060204,
-0.70707862
],
[
-0.71328334,
1.63289694,
-0.57043619
],
[
-0.64556626,
-0.30837125,
-1.27199938
],
[
1.6183015,
-0.00339187,
1.66727453
],
[
1.66128988,
-0.90163692,
1.54637301
],
[
-1.35379898,
-1.09687125,
-2.09735091
],
[
0.85486492,
0.6669049,
-0.94306543
],
[
-0.14931158,
-0.8819139,
0.58172782
],
[
-0.16917943,
0.64351847,
0.34784095
],
[
-2.77032605,
0.03715578,
1.9554112
]
] |
[] | null | null | null | null | null | null | 5.574062
| 2.472226
| null |
CO_1331566866877148741706367
|
13315668668771487417063679214432351762949582486435898820879775939716185048729332025415965022832188623068985286176009718118723658575413514591239408400759136
|
8930160774743449594270398675053763792441479576957706814355572965598069997370045912135556853723917457386809291358943522824294616011617234362461802461047605
|
[
[
5.464,
0,
0
],
[
0,
8.766,
0
],
[
-0.28717847196075935,
0,
4.995752648524772
]
] |
[
[
-0.195224,
8.11205,
4.95761
],
[
4.64335,
0.544537,
0.152854
],
[
5.11544,
3.75649,
2.43979
],
[
0.612103,
4.92881,
2.35961
],
[
0.895576,
8.25115,
3.83267
],
[
3.76746,
0.486823,
1.31771
],
[
4.13197,
3.98127,
3.62781
],
[
1.5595,
4.76372,
1.23258
],
[
1.02098,
0.475649,
3.05967
],
[
3.58917,
8.28104,
2.07221
],
[
4.2363,
5.04338,
4.37338
],
[
1.63587,
3.74587,
0.499764
],
[
1.66128,
7.27183,
3.74805
],
[
3.02964,
1.56296,
1.51648
],
[
3.30175,
3.01959,
3.85054
],
[
2.33585,
5.86561,
0.955147
],
[
4.82534,
7.02305,
4.77165
],
[
-0.189632,
1.47377,
0.210441
],
[
0.365859,
2.91215,
2.6763
],
[
5.53142,
5.81824,
2.28072
],
[
0.699501,
8.05373,
0.930041
],
[
3.61509,
0.648812,
4.23563
],
[
4.42117,
3.78392,
1.50321
],
[
1.23128,
5.16881,
3.35227
],
[
2.29128,
7.34104,
3.03001
],
[
2.28796,
1.44642,
2.1195
],
[
2.62777,
3.15809,
4.56405
],
[
3.29553,
5.59977,
0.214885
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_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_4769193697825131376413636
|
4769193697825131376413636887776511319207115803141634840117571752923228744185242107544014391621051992109353407586716991419830214238570705165956809408820156
| 2025-04-16T18:06:57
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,854.544498
|
[
[
2.21612397,
-0.84593794,
0.39471393
],
[
0.29272007,
2.42401552,
-0.22650728
],
[
-1.60907065,
0.24767833,
-0.99456511
],
[
-1.07424507,
-0.95281083,
-0.26050175
],
[
1.41316737,
0.43057997,
1.43909166
],
[
1.830319,
-0.29325343,
1.6227606
],
[
0.13187132,
-2.23052733,
-0.85723038
],
[
0.36823481,
3.80222793,
-2.84202333
],
[
-1.57938409,
0.79253729,
1.20319564
],
[
-0.94860755,
-2.09587233,
-0.29325466
],
[
-1.07738358,
-0.03820931,
-0.40857951
],
[
0.77080957,
-0.25505052,
0.57523632
],
[
0.92025143,
1.36282216,
-0.37229686
],
[
-1.6532555,
-2.47753748,
1.40791735
],
[
-1.50409457,
2.54108929,
0.08964176
],
[
-1.37645492,
1.51681457,
3.25910882
],
[
-0.43258393,
-4.18609682,
1.57702771
],
[
1.07368801,
1.03527113,
1.10697689
],
[
0.00354633,
2.3871061,
0.00063319
],
[
0.82589355,
-2.9455114,
-4.74818712
],
[
-0.50152297,
1.67548224,
-0.4272109
],
[
1.38211662,
-0.40660233,
4.70248029
],
[
2.00602963,
-1.69292936,
-2.04575623
],
[
-0.16866619,
-1.13786659,
-0.76648303
],
[
0.44081149,
0.06301264,
-0.016369
],
[
-0.4288593,
-0.65470235,
-1.3476741
],
[
-0.2131276,
0.3675887,
-0.89425654
],
[
-1.10832725,
1.56668215,
-0.87788833
]
] |
[] | null | null | null | null | null | null | 5.648311
| 2.471917
| null |
CO_1310446318344744238729319
|
1310446318344744238729319567787111355097370284726220228719884465362474899208549538429918785657179298763923784016463112409781068584949987114227474583959582
|
7060665101817749555575817430747524434803281143596529826312890778637784053789923862611792125324799799461498559021892599611807373943668245216774838948477831
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
1.91359,
0.51811,
2.38121
],
[
2.20844,
4.68821,
2.85329
],
[
3.30243,
-0.0421264,
4.07963
],
[
2.10783,
5.96836,
1.04518
],
[
2.30929,
0.583108,
3.64804
],
[
2.15901,
4.83385,
1.54267
],
[
1.72859,
1.68824,
4.61485
],
[
2.58174,
3.5325,
0.83633
],
[
2.68638,
-0.0495134,
1.82516
],
[
2.30053,
5.70317,
3.26184
],
[
0.755808,
2.01131,
4.34767
],
[
3.63215,
3.44972,
1.01577
],
[
2.35785,
2.48087,
4.33421
],
[
2.08597,
2.70403,
1.13451
],
[
5.81133,
0.519479,
2.79067
],
[
-0.628533,
3.9462,
2.84053
],
[
-0.530372,
2.01331,
1.08601
],
[
4.60613,
2.75848,
3.81056
],
[
6.23603,
0.819608,
1.55377
],
[
-1.53945,
3.77236,
3.87741
],
[
6.58354,
-0.480361,
0.79373
],
[
-1.65265,
4.84926,
4.79764
],
[
5.21009,
1.33184,
3.33799
],
[
-0.676935,
3.21997,
2.20389
],
[
4.12075,
6.14207,
0.548772
],
[
0.793142,
-1.87781,
5.29125
],
[
-1.25174,
5.90344,
1.5331
],
[
6.4255,
-1.31933,
4.30089
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_AIMS_PBE0_MBD"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_1067657216726324051701111
|
10676572167263240517011116034483703405675455780695254276814562885732034345032476824962075499007830483623836805312464693131527234702665103562613166920662044
| 2025-04-16T20:04:36
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,853.681762
|
[
[
1.28332145,
-0.55735536,
0.1039469
],
[
-1.0928236,
2.16639969,
-1.23638002
],
[
-0.71706708,
0.6872729,
-1.1893063
],
[
0.55615464,
-5.00549986,
1.84046194
],
[
-0.53716708,
-0.99331676,
2.33474759
],
[
1.74676409,
3.03505326,
1.09910288
],
[
-1.45478456,
-1.03299129,
0.03899397
],
[
-0.28169638,
-0.84996532,
-0.85645098
],
[
-1.39310422,
0.19702562,
0.45346614
],
[
0.58895674,
-1.02480849,
-1.13031802
],
[
1.39539758,
-0.40730987,
-0.18357157
],
[
0.78766819,
1.21186272,
0.59708151
],
[
0.35996203,
0.70102462,
0.02046445
],
[
-0.77286897,
1.89247495,
-1.71329901
],
[
1.77227083,
0.10244678,
-2.65666994
],
[
1.00617256,
0.06354713,
-1.17061399
],
[
-0.43019849,
-4.50212459,
0.70271906
],
[
1.0464549,
2.12991639,
0.01903342
],
[
-0.18287062,
5.05038121,
1.37486374
],
[
-1.4785875,
-2.48085589,
1.11689902
],
[
1.10957533,
-3.85682136,
0.60445797
],
[
3.31883703,
-2.23485188,
1.7262527
],
[
-0.24903802,
-0.86484107,
-0.83424976
],
[
-1.47451776,
-0.05489575,
1.96764318
],
[
1.17629598,
1.09087069,
0.06103247
],
[
-2.29676616,
-0.32672083,
0.0210887
],
[
-2.06247397,
2.98852951,
-0.94100292
],
[
-1.72386694,
2.87555285,
-2.17039314
]
] |
[] | null | null | null | null | null | null | 5.362055
| 2.632885
| null |
CO_1293521179190343480401445
|
12935211791903434804014450258206498921069333226613633268897367381871243605932423834383977490934734265178523818651304874673361850005060802993229129859317083
|
4721920049279823500136548601817067907179594918756577449913547915590806788387597164623757618499855333132105747048941119267353059560220060866259915950084112
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
2.36757,
0.68086,
2.37856
],
[
2.13677,
4.48947,
2.85694
],
[
3.06606,
-0.425782,
4.21827
],
[
1.8691,
5.88024,
0.992085
],
[
2.43418,
0.5085,
3.65248
],
[
2.06723,
4.67514,
1.5356
],
[
1.59446,
1.447,
4.5651
],
[
2.52711,
3.40574,
0.822473
],
[
3.02805,
-0.022332,
1.84243
],
[
1.87234,
5.41423,
3.46373
],
[
0.478032,
1.34353,
4.37256
],
[
3.58729,
3.17031,
0.872268
],
[
1.7826,
2.44975,
4.23021
],
[
2.28029,
2.44606,
1.45456
],
[
5.60258,
0.651065,
2.80938
],
[
-0.760919,
4.22567,
2.66142
],
[
-0.360539,
2.07265,
1.26058
],
[
4.91745,
2.77207,
3.88675
],
[
6.27003,
0.824766,
1.63273
],
[
-1.46548,
3.93006,
3.69335
],
[
6.70266,
-0.32904,
0.775942
],
[
-1.69695,
5.05791,
4.71013
],
[
5.42039,
1.61487,
3.27442
],
[
-0.457482,
3.47603,
1.93959
],
[
4.28971,
6.07281,
0.587382
],
[
0.845902,
-1.52029,
4.8133
],
[
-0.925315,
5.83818,
1.32681
],
[
5.9009,
-1.39011,
4.3918
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_AIMS_PBE0_MBD"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_5004314306207760818750910
|
5004314306207760818750910875798399708570962868956718819529439757428377544066616718432539199545996357468297505103891062195056843005776220443884201915355294
| 2025-04-17T18:26:41
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,853.321902
|
[
[
0.86368874,
0.97891574,
2.71749455
],
[
-0.54475652,
1.04031069,
-5.30954934
],
[
-1.62411709,
1.007417,
-2.15752414
],
[
-0.02643864,
2.25779976,
1.35915643
],
[
1.16571366,
-4.47858039,
-2.99275969
],
[
0.6859496,
0.06942747,
4.73951245
],
[
3.99395176,
1.03847799,
-2.24600927
],
[
-0.47681136,
0.89306151,
4.01372882
],
[
0.20819649,
-3.51662544,
0.20284135
],
[
-0.33259301,
1.59218989,
0.98956211
],
[
0.34359264,
-0.76835915,
0.98506315
],
[
-1.19013376,
0.70533443,
-1.34560374
],
[
-3.00690052,
-0.74515627,
-0.23713302
],
[
0.10155387,
-0.1298376,
-0.31936752
],
[
-0.4815114,
0.53548558,
2.78070299
],
[
-2.41723171,
4.01571523,
4.99156094
],
[
0.23310413,
-3.85695936,
0.62267372
],
[
-0.37793223,
1.59355481,
1.03532153
],
[
0.46974463,
4.14177849,
-2.98905116
],
[
2.21622829,
-3.33812453,
-3.68432918
],
[
-4.10277982,
1.22364815,
-1.10088432
],
[
1.2563609,
2.10001933,
1.28939902
],
[
0.43529251,
-1.21307588,
-1.96267418
],
[
0.74519005,
-3.76539514,
-1.92893848
],
[
3.16650569,
1.40894371,
-0.03007721
],
[
-2.09031589,
-0.87637395,
-0.59695276
],
[
1.01300367,
-1.19392291,
0.59925206
],
[
-0.22655472,
-0.71966916,
0.57458489
]
] |
[] | null | null | null | null | null | null | 6.847237
| 3.344361
| null |
CO_3079616270188637889525507
|
3079616270188637889525507144302837602551358253383981409527968985665665375483533065105052471669041621837332640418005919230410326737403133300275400230438665
|
3654284492247956385683712730742368162741547257680891453927427973892630858736626606996590532168288812052151398828159740461500870268265878296731060348599730
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
2.25258,
0.427197,
2.3087
],
[
2.12693,
4.39931,
2.62171
],
[
3.22296,
-0.49739,
4.1612
],
[
1.60993,
5.51264,
0.619243
],
[
2.51249,
0.545305,
3.55745
],
[
2.01391,
4.47298,
1.29131
],
[
2.10984,
1.66779,
4.40908
],
[
2.4309,
3.26451,
0.431523
],
[
2.89816,
-0.508305,
1.12194
],
[
1.88347,
5.69403,
3.46531
],
[
1.5166,
2.39751,
3.79673
],
[
3.24649,
2.75225,
1.06695
],
[
3.2604,
2.16515,
4.51505
],
[
1.53783,
2.63225,
0.503747
],
[
5.62098,
0.574927,
2.90885
],
[
-0.906336,
4.46178,
2.69522
],
[
-0.453811,
2.14136,
1.53853
],
[
5.06563,
2.94165,
4.04412
],
[
6.26874,
0.905712,
1.85933
],
[
-1.55574,
4.1488,
3.92702
],
[
6.65083,
-0.25983,
0.937825
],
[
-1.68749,
5.16159,
4.93897
],
[
5.42295,
1.39169,
3.54998
],
[
-0.713992,
3.63491,
2.36469
],
[
4.04238,
6.26023,
0.766842
],
[
0.89177,
-1.53404,
5.20875
],
[
-1.19101,
6.08253,
1.52262
],
[
6.2831,
-0.950711,
4.4486
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_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_1072429245323855804225345
|
10724292453238558042253450605810403460632710540997020920323638330578727282627026013492017457671765733608950808738195766694658064616564336127302620584239319
| 2025-04-16T17:18:32
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,854.23749
|
[
[
-3.87699689,
1.72784791,
-6.23339949
],
[
0.44864013,
-2.09006815,
-2.0123964
],
[
-5.84544625,
4.13425439,
-4.13824084
],
[
2.0085611,
0.93781985,
1.11052839
],
[
-2.61108796,
1.88928269,
1.86124406
],
[
-1.61466604,
2.87400521,
-4.48389606
],
[
-1.35360646,
3.97681695,
3.06410728
],
[
-0.7742826,
1.51406914,
0.79819439
],
[
0.3550771,
-0.31634468,
-0.60487267
],
[
0.31527243,
-1.70219842,
2.06594946
],
[
-0.23126042,
-2.88121061,
-2.10597386
],
[
-0.91580905,
-1.73875412,
-0.30770885
],
[
2.91605834,
-0.65697342,
-1.97790579
],
[
4.59464735,
-0.75417732,
-3.47102305
],
[
2.25450011,
-0.16111771,
-2.28157989
],
[
1.15429017,
0.96499698,
-1.58572701
],
[
0.81072295,
1.41735654,
0.93359032
],
[
0.51410376,
1.09863266,
0.28011272
],
[
4.22577058,
-3.54464295,
2.4416816
],
[
-0.0316427,
-0.97968814,
0.1468245
],
[
2.86964924,
-2.6148282,
5.4597156
],
[
-0.02050579,
-0.40395925,
2.91300352
],
[
1.00212946,
-0.7683512,
0.54619622
],
[
-0.00125926,
-1.77476175,
-1.18001652
],
[
-1.32077011,
-0.49127648,
0.96280623
],
[
-3.12480942,
-0.40116113,
4.05321277
],
[
-1.10029076,
0.92625098,
1.3099774
],
[
-0.64698898,
-0.18181976,
2.43559596
]
] |
[] | null | null | null | null | null | null | 8.269603
| 3.429265
| null |
CO_8929027275495263258491450
|
8929027275495263258491450171164917673761001299571992986003447455208022191701323515381705204259814455980715946185501661484962371036273029446523373513929693
|
4835991690434658215523619533337206138474609009044133501779501176150463029886683429893227640494042511889391148187305817616400185161847845162906545840109990
|
[
[
5.464,
0,
0
],
[
0,
8.766,
0
],
[
-0.28717847196075935,
0,
4.995752648524772
]
] |
[
[
0.00432511,
8.1865,
5.0078
],
[
4.86567,
0.674848,
0.339371
],
[
5.17112,
3.65562,
2.58102
],
[
0.243231,
4.96075,
1.97291
],
[
1.12441,
8.50491,
3.99893
],
[
3.87197,
0.416417,
1.47963
],
[
4.03279,
3.88833,
3.52004
],
[
1.42396,
4.63516,
0.996041
],
[
1.15121,
0.814104,
3.42366
],
[
3.86379,
8.23108,
2.17732
],
[
3.93474,
4.99997,
4.16368
],
[
1.52243,
3.65079,
0.310618
],
[
2.01055,
7.59726,
3.98365
],
[
2.85094,
1.33443,
1.4151
],
[
3.21038,
2.89406,
3.77268
],
[
2.28761,
5.58872,
0.876711
],
[
4.86434,
7.32296,
4.51233
],
[
0.0979415,
1.40307,
0.675457
],
[
0.222202,
3.11935,
3.20611
],
[
4.99464,
5.57247,
1.38368
],
[
0.744007,
7.80814,
0.765236
],
[
4.21348,
1.01529,
4.26441
],
[
4.6311,
3.18297,
1.73431
],
[
0.544629,
5.7688,
2.75736
],
[
2.77933,
7.85002,
3.30039
],
[
2.36406,
1.25878,
2.16696
],
[
2.48633,
3.05786,
4.37359
],
[
2.86687,
5.46286,
-0.0322684
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_AIMS_PBE0_MBD"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_5055692056601936413625839
|
505569205660193641362583964665751625503797030370908279107386055779608841935018750301011839408217028698866508582065718100992648489409146455813838417876210
| 2025-04-16T19:57:50
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,852.099312
|
[
[
0.41648975,
-2.60600917,
1.61477683
],
[
-4.74314998,
-5.91632213,
-1.95772371
],
[
-3.627886,
6.32543634,
2.76401544
],
[
-1.13357424,
3.72793016,
1.69558646
],
[
-0.31391214,
-6.09453428,
4.72089104
],
[
2.2152486,
1.46850273,
1.46306141
],
[
1.02697503,
2.11001181,
0.39916334
],
[
-1.94030464,
6.94609556,
5.76848146
],
[
-0.29538145,
5.55171711,
-3.49974016
],
[
-0.58818155,
1.0693066,
-1.71751491
],
[
-0.18036382,
-2.9259924,
-1.9861532
],
[
0.32193036,
-5.00544404,
-3.1762636
],
[
1.86776292,
1.73237953,
-2.30299416
],
[
0.2200714,
-1.30440888,
-0.12603848
],
[
1.66775224,
1.44905917,
-1.14667914
],
[
0.84589696,
-2.19103559,
-2.90292679
],
[
0.0300998,
-1.23999986,
-0.88349941
],
[
3.45026281,
7.71156507,
1.13642793
],
[
2.60754296,
-7.32356639,
-1.27772796
],
[
2.38658732,
-3.13803219,
-0.50381237
],
[
-0.84377013,
1.30095931,
-1.35747831
],
[
0.35213275,
0.27599957,
0.96405039
],
[
0.80013982,
0.10907504,
1.16546349
],
[
-2.1952909,
-1.08861738,
-3.05601624
],
[
-1.63763611,
-1.65232815,
1.87041922
],
[
-0.40716175,
-0.70372405,
0.51718584
],
[
-0.13151367,
0.26417247,
0.09005693
],
[
-0.17076632,
1.14780403,
1.72498868
]
] |
[] | null | null | null | null | null | null | 9.235172
| 3.970473
| null |
CO_1142783331341852212767575
|
11427833313418522127675759905852215793878584287209724522222532611763012070228222951187148958957610166868218047274194298494221624239847292048753346991139595
|
9502973317837959844004604645055964435845004297011233132026163127528668433769516107298299948168468428543132885772990156948954800344670482577730901217399571
|
[
[
5.464,
0,
0
],
[
0,
8.766,
0
],
[
-0.28717847196075935,
0,
4.995752648524772
]
] |
[
[
0.271498,
8.24629,
4.86577
],
[
4.96761,
0.500885,
0.0478747
],
[
4.64886,
3.87445,
2.42226
],
[
0.366387,
4.86124,
2.54347
],
[
1.2718,
8.47413,
3.75008
],
[
3.90961,
0.343067,
1.12511
],
[
3.65258,
3.8706,
3.67801
],
[
1.37432,
4.67125,
1.36675
],
[
1.46917,
0.618186,
3.08239
],
[
3.92627,
8.2367,
2.00159
],
[
3.6433,
4.88384,
4.43377
],
[
1.51429,
3.74778,
0.701428
],
[
2.10219,
7.42168,
3.73438
],
[
3.21833,
1.49471,
1.132
],
[
2.83176,
2.82152,
3.8201
],
[
2.092,
5.81091,
1.29341
],
[
5.20538,
7.3263,
4.75083
],
[
0.130146,
1.20084,
0.065549
],
[
-0.406188,
3.06077,
2.17866
],
[
5.22541,
6.0088,
2.54944
],
[
1.1582,
7.90753,
0.806929
],
[
4.14328,
0.549127,
4.05795
],
[
4.01313,
4.12586,
1.51711
],
[
1.04398,
5.02241,
3.59908
],
[
2.84416,
7.80526,
2.97917
],
[
2.69106,
1.67274,
1.92114
],
[
2.26157,
2.94946,
4.60268
],
[
2.63456,
5.58548,
0.431744
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_AIMS_PBE0_MBD"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_5078240122499405708049602
|
5078240122499405708049602317572318909286747440025554784048564261216220678361336468688931900739864593657509196095323171054012983291195804416639698339728896
| 2025-04-16T21:28:46
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,853.714442
|
[
[
0.71409059,
-1.1334755,
3.20538224
],
[
-1.29685226,
0.80349571,
-1.77580521
],
[
0.53733027,
-2.66843536,
-0.38815322
],
[
0.85885108,
-1.17371058,
2.74884051
],
[
-0.14736613,
1.77441303,
-2.58154489
],
[
0.08551573,
2.03939331,
1.38354647
],
[
1.12020535,
0.66015787,
-0.55672346
],
[
-4.29619182,
-2.0472164,
-0.40067589
],
[
0.25221806,
-0.45010853,
-1.86222346
],
[
0.03512525,
0.98998761,
0.54577999
],
[
0.10917074,
-0.00249182,
0.40783757
],
[
2.22394117,
0.63521946,
-0.33435987
],
[
-0.31132031,
-1.61548054,
1.47291403
],
[
0.04097748,
2.13241236,
-1.6960599
],
[
0.18713186,
-4.1465372,
-1.7984739
],
[
-0.02096512,
-0.85066697,
1.79306976
],
[
-0.39723137,
-1.10659951,
0.18403334
],
[
-0.61752901,
0.06335191,
0.40530188
],
[
1.27000577,
1.19867843,
-0.13180886
],
[
0.096461,
1.88247513,
-1.11906197
],
[
3.61252788,
2.42610808,
1.70681579
],
[
1.44000149,
1.50239356,
-3.40360537
],
[
0.09287161,
2.60074032,
0.81011494
],
[
-0.01427838,
0.05207981,
0.31871908
],
[
-4.03491831,
-2.26259252,
-0.86244356
],
[
-1.25743884,
0.45522074,
-0.71755537
],
[
-2.00868929,
-0.68624607,
1.92443215
],
[
1.72635553,
-1.07256635,
0.72170719
]
] |
[] | null | null | null | null | null | null | 4.775866
| 2.484415
| null |
CO_6173398730328041934990362
|
6173398730328041934990362664079046269109835665660837447166891588835783408887501726920721653992946753799871980179557931223892223164827963555669959730639226
|
7582896179756725310038292667054188541444899358108472856850502275178076607735075330970343173275051124510643744940301599312865477665301813362146718732377540
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
2.05774,
0.424797,
2.32565
],
[
2.49107,
4.52059,
2.79579
],
[
3.11272,
-0.361742,
4.15585
],
[
1.56551,
5.5536,
0.967809
],
[
2.30301,
0.436382,
3.60237
],
[
2.27424,
4.56931,
1.54116
],
[
1.81953,
1.56786,
4.47832
],
[
3.02032,
3.57092,
0.700007
],
[
2.63313,
-0.71346,
1.78941
],
[
1.90662,
5.80828,
3.57478
],
[
0.728268,
1.57907,
4.38509
],
[
4.01349,
3.67846,
0.968771
],
[
2.11843,
2.53717,
3.87547
],
[
2.80193,
2.52113,
1.25633
],
[
5.63803,
0.70917,
2.78733
],
[
-1.34663,
4.3003,
2.57537
],
[
-0.458073,
2.08693,
1.22449
],
[
5.58831,
2.78359,
4.25123
],
[
6.17273,
0.941987,
1.62061
],
[
-1.52838,
3.90267,
3.8733
],
[
6.41389,
-0.310089,
0.705595
],
[
-1.89968,
5.09231,
4.81587
],
[
5.36483,
1.33382,
3.42605
],
[
-0.982972,
3.53283,
2.0506
],
[
4.00934,
6.70081,
0.335736
],
[
0.631183,
-1.6737,
5.15619
],
[
-1.16928,
5.96164,
0.899475
],
[
5.86076,
-1.15571,
4.21779
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_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_1089654052466223620968043
|
10896540524662236209680432354977161337567618039253041683500912343850356175934547243071721030106105776384093599079087749865905607767183388806955816190096342
| 2025-04-16T18:22:38
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,853.541089
|
[
[
-0.51408805,
-0.07989743,
-0.30912818
],
[
0.49931384,
0.31518928,
-0.32738201
],
[
-1.09590314,
1.24665532,
-2.4852993
],
[
-0.53193593,
-0.8104874,
1.9881788
],
[
4.10019847,
-4.4323036,
0.35261124
],
[
0.0201841,
-0.26817841,
-0.12115606
],
[
1.32166441,
1.69937822,
0.48403899
],
[
0.26400245,
-0.60082328,
2.57269896
],
[
0.92528869,
-0.0102573,
-1.05992741
],
[
-0.95444674,
0.81826218,
-0.02591909
],
[
-1.97289853,
0.27220301,
0.32493551
],
[
-1.27061463,
0.14884428,
0.21814701
],
[
-0.20876252,
-1.13887513,
0.67779007
],
[
-0.78940757,
2.52631271,
-1.98213373
],
[
0.68206068,
-1.7263936,
-0.15624411
],
[
-0.15706487,
-1.26872558,
2.56473325
],
[
-0.78829116,
-2.93478627,
2.00686789
],
[
-0.07998375,
2.08885422,
-0.45379827
],
[
-0.14731508,
2.07246872,
-3.89902542
],
[
0.81742469,
-0.83370096,
-0.85206411
],
[
-2.8264582,
1.27959847,
-0.22535651
],
[
0.73527355,
4.15290142,
-4.82468078
],
[
-0.83788459,
1.41180057,
0.84787173
],
[
0.07616741,
1.81346864,
0.45458305
],
[
2.9189551,
0.43565976,
0.27777818
],
[
-2.37936551,
-1.93089549,
0.08699551
],
[
0.56528763,
-2.62761936,
2.42589522
],
[
1.62859927,
-1.61865299,
1.43898956
]
] |
[] | null | null | null | null | null | null | 6.408179
| 2.510183
| null |
CO_1105554448102485917726876
|
11055544481024859177268766334352238428249488171057831707017473684092495785732999869443971909742243416327842228990751003610607239846155489110040292777687127
|
10124863169997585457448132531329390239842611272514216038421967969624762831603233573106736457011481193962715082366200071291241022789543690476777901084630386
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
2.13216,
0.297825,
2.29961
],
[
2.25,
4.56313,
2.53054
],
[
2.88219,
-0.659627,
4.19636
],
[
1.88837,
5.77064,
0.680843
],
[
2.25306,
0.351726,
3.53422
],
[
2.40123,
4.73051,
1.28354
],
[
1.94741,
1.54698,
4.2792
],
[
3.19463,
3.66142,
0.415948
],
[
2.74506,
-0.717644,
1.44925
],
[
1.8971,
5.43148,
3.34286
],
[
0.914656,
1.66777,
4.21865
],
[
4.29391,
3.93387,
0.371324
],
[
2.30862,
2.44695,
3.68086
],
[
3.25815,
2.62876,
1.07323
],
[
5.76107,
0.820942,
2.94833
],
[
-1.45403,
4.03347,
2.69366
],
[
-0.225674,
2.26338,
1.4325
],
[
5.27423,
2.68811,
4.52558
],
[
6.3737,
1.07185,
1.85997
],
[
-1.68742,
3.8346,
4.01444
],
[
6.3756,
-0.0863432,
0.874825
],
[
-1.99381,
5.07879,
4.88855
],
[
5.81963,
1.50881,
3.63218
],
[
-1.00028,
3.09795,
2.18611
],
[
3.72071,
6.73306,
0.730674
],
[
0.517855,
-1.30998,
4.94921
],
[
-1.44352,
6.13271,
1.16196
],
[
5.69396,
-1.2429,
4.17616
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_AIMS_PBE0_MBD"
] | null |
data/MD/9937/MD_8804695634554787084129937.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "2x3x4"}, "hash": "8804695634554787084129937705305196876569062349847741977055411214883371785889499177386410996057366011770686042017284369891770237641823778156776844647970256", "id": "MD_8804695634554787084129937"}
|
PO_1090266417048462263793370
|
1090266417048462263793370025348891905793240585025334148104746278806791240491920930889058125931516478435897782526925623136350816962508532554202321697467389
| 2025-04-16T15:43:44
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,854.093963
|
[
[
0.66477917,
1.40563384,
2.44907002
],
[
-1.54458876,
2.00827277,
2.35305804
],
[
0.63399358,
1.03413038,
4.63209197
],
[
-2.74713644,
4.39783769,
0.3277137
],
[
3.34101091,
0.06185588,
-5.79513264
],
[
-0.24422906,
0.37158038,
-1.3178492
],
[
0.40330538,
-1.31401812,
0.74913422
],
[
0.31321248,
-5.16445145,
-1.50659768
],
[
-0.61146694,
-1.85247294,
3.66250817
],
[
-0.03045751,
0.05316988,
-0.2021758
],
[
-0.36136525,
-0.08791052,
-1.00296029
],
[
0.14819768,
3.03460693,
2.0038027
],
[
-0.39569983,
2.33417351,
-1.4407299
],
[
1.46801315,
-1.60414753,
0.77185258
],
[
0.44389832,
1.9009811,
1.08635637
],
[
0.88583657,
-0.01031063,
-0.07789837
],
[
-0.68441891,
-0.46112234,
0.36465159
],
[
-0.14024367,
-1.64505426,
-0.62290606
],
[
0.63131994,
-0.30036782,
0.68328892
],
[
2.05413499,
-2.75378041,
-0.84408088
],
[
-0.97958526,
-0.83418517,
-1.89111035
],
[
0.31126412,
-0.06218711,
-0.10239146
],
[
-2.23435999,
-0.15921335,
-3.89345738
],
[
0.19549534,
-0.9154075,
0.24780998
],
[
-1.23437423,
-0.13556751,
2.37975804
],
[
0.02403119,
0.16005593,
-0.41550401
],
[
0.84690582,
0.0072774,
-2.37837545
],
[
-1.15747276,
0.53062095,
-0.21992684
]
] |
[] | null | null | null | null | null | null | 6.689525
| 2.530702
| null |
CO_7105705416430748726211230
|
7105705416430748726211230380836912552706370638408968864226530410546202864352989972274373933365082082105014982098391073636654542734985490095130377150202118
|
986498093512849620611002232387739911994146170860518862525796182120459188502597601605587644824461064249089691560795359966026813956330240849874765641979328
|
[
[
5.464,
0,
0
],
[
0,
8.766,
0
],
[
-0.28717847196075935,
0,
4.995752648524772
]
] |
[
[
0.283267,
8.33919,
5.04945
],
[
4.97111,
0.622499,
-0.0801001
],
[
4.88178,
3.70195,
2.46186
],
[
0.364687,
4.88608,
2.45184
],
[
1.20386,
8.39387,
3.95932
],
[
3.95065,
0.56458,
1.11305
],
[
3.81175,
3.84229,
3.60939
],
[
1.29314,
4.97004,
1.29269
],
[
1.25277,
0.454747,
2.98894
],
[
3.97234,
8.49986,
1.98399
],
[
3.90393,
4.68551,
4.48619
],
[
1.29112,
3.98984,
0.473364
],
[
2.06046,
7.29034,
3.85136
],
[
2.96335,
1.54158,
1.06591
],
[
2.93514,
2.79801,
3.73414
],
[
2.29458,
5.80889,
1.35246
],
[
5.43807,
7.31114,
5.06387
],
[
-0.0948767,
1.69722,
0.0611342
],
[
-0.116603,
2.73843,
2.60707
],
[
5.06737,
5.94045,
2.54574
],
[
1.13617,
8.56914,
1.06278
],
[
4.07677,
0.603278,
4.01326
],
[
4.52948,
3.57023,
1.54491
],
[
0.917291,
5.18162,
3.34095
],
[
2.57654,
7.4165,
2.95165
],
[
2.45962,
1.412,
1.90905
],
[
2.47135,
2.88024,
4.67005
],
[
3.08001,
5.43042,
0.848446
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_AIMS_PBE0_MBD"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_1092865440773369535727034
|
10928654407733695357270349787879711120593295569982212519950367324099501794903220016956418680081128209676471729844419515154390964436760501894714142463732327
| 2025-04-16T22:03:29
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,853.621965
|
[
[
1.25621384,
0.31039343,
-0.04197633
],
[
1.12975804,
-1.01510202,
2.96349414
],
[
0.20599285,
0.80456192,
0.10687086
],
[
2.11141107,
-2.26261754,
1.66155466
],
[
-1.4127803,
-0.34440465,
1.45564234
],
[
-1.43249567,
0.93675077,
-7.57106359
],
[
-2.43202613,
0.63050359,
0.16425138
],
[
0.38828964,
3.66734995,
0.25531504
],
[
-1.2211982,
-0.19994389,
-0.09745582
],
[
-0.04097648,
0.48800985,
0.70910366
],
[
2.91732199,
-0.99938894,
-0.09443158
],
[
0.33521329,
-0.29036218,
0.30466045
],
[
-0.96184513,
-0.43530343,
0.43556542
],
[
-0.76417025,
-1.36111585,
-0.21542501
],
[
-0.16686538,
0.57557382,
0.66164881
],
[
-0.97321013,
-3.77319894,
1.89847725
],
[
-0.44824217,
-1.95680413,
0.92979261
],
[
-1.29671175,
0.24182362,
0.95435712
],
[
-2.40275125,
5.88892615,
0.98748325
],
[
3.25597956,
-0.56235049,
-5.37694687
],
[
0.86864664,
-1.65062276,
-1.57198543
],
[
0.35041576,
4.13067887,
0.8003061
],
[
1.21398762,
-0.98905698,
-1.69265976
],
[
-0.37090393,
2.79003827,
1.91402254
],
[
0.20541437,
0.94011569,
0.15309237
],
[
-2.20546091,
-1.17673222,
-1.24312848
],
[
0.91016584,
-1.99059584,
0.62216445
],
[
0.98082716,
-2.39712608,
0.92727041
]
] |
[] | null | null | null | null | null | null | 7.762123
| 2.729708
| null |
CO_9144454334377859845934939
|
9144454334377859845934939828089905979276902808946279632751173916364637105964212361778012218195527784648575657545403946302360653554830797457841246725078093
|
6351136607160792745871180149560679126890462530008076786680549996193257483741341632380297472832542693533203737589059278543797752601128101104871479164760729
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
2.13236,
0.43953,
2.37933
],
[
2.57563,
4.75717,
2.83348
],
[
2.92942,
-0.637823,
4.13583
],
[
1.43356,
5.53671,
1.10313
],
[
2.44366,
0.389584,
3.61925
],
[
2.1651,
4.62107,
1.7022
],
[
2.0786,
1.5802,
4.53799
],
[
2.71475,
3.33135,
0.789842
],
[
2.67152,
-0.395319,
1.83249
],
[
2.02514,
5.50265,
3.3477
],
[
0.969552,
2.02741,
4.30704
],
[
3.70769,
3.16699,
1.17324
],
[
2.86961,
2.34456,
4.29696
],
[
2.05618,
2.5817,
1.1224
],
[
5.67861,
0.647154,
2.66624
],
[
-1.07796,
4.3906,
2.49147
],
[
-0.244707,
2.07117,
1.19841
],
[
5.46006,
2.80509,
4.09178
],
[
6.29002,
0.884629,
1.51974
],
[
-1.5368,
3.98816,
3.83657
],
[
6.29146,
-0.174648,
0.582319
],
[
-1.83608,
5.09364,
4.70671
],
[
5.46058,
1.48104,
3.30241
],
[
-0.80893,
3.37502,
1.91314
],
[
3.83946,
6.41761,
0.314022
],
[
0.684291,
-1.54789,
5.16792
],
[
-1.63888,
6.12926,
1.19934
],
[
6.10708,
-0.986279,
4.12876
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_AIMS_PBE0_MBD"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_1092401275911957158088484
|
10924012759119571580884847082125094237839241357243628977452129358860694162409439463798597813741475033456702470312403495865605865825418120886298510337396110
| 2025-04-16T18:12:40
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,854.595738
|
[
[
1.29028398,
0.82587907,
1.28127539
],
[
1.4379933,
-5.6615411,
-4.25679839
],
[
-2.77973801,
3.0604745,
0.68893234
],
[
-0.13605496,
-0.33836042,
-0.3285231
],
[
0.70430833,
-4.44365847,
-3.0417915
],
[
-0.22012176,
1.00591523,
1.92562135
],
[
1.06722506,
-0.56128966,
1.90755958
],
[
1.27530221,
-0.20980888,
-0.91650769
],
[
-0.47820876,
0.48258228,
1.34283267
],
[
-1.2793125,
6.06272985,
3.24421119
],
[
0.21373214,
-0.77317236,
-0.41426216
],
[
-0.84509497,
0.22115543,
0.01558122
],
[
0.30329244,
0.9469538,
-0.32363258
],
[
-0.28032067,
-0.73050288,
-0.88520958
],
[
-0.09683904,
-0.02266033,
-1.0750577
],
[
-1.06426951,
-0.01712074,
0.33129264
],
[
0.4732071,
-2.89371245,
-0.02850829
],
[
1.04603479,
1.69739662,
1.05238221
],
[
-1.01814995,
1.74079964,
2.54738128
],
[
-0.02877307,
-1.36765224,
-2.68775203
],
[
1.25454226,
3.94787474,
0.15457245
],
[
1.75895079,
0.93602523,
0.85927659
],
[
0.58660305,
-0.44266184,
-1.47426539
],
[
-0.07377759,
0.17461985,
1.61081393
],
[
-0.97860194,
-1.42087669,
0.02501501
],
[
-1.60584712,
-0.50457084,
-1.31879642
],
[
-1.06345744,
-0.23587543,
-0.13762175
],
[
0.53709184,
-1.47894192,
-0.09802126
]
] |
[] | null | null | null | null | null | null | 7.227808
| 2.415513
| null |
CO_5890916459766433732608233
|
5890916459766433732608233879000994373049387427665952505149735167557452566306305193056477724282077060794497917103014021051819114114427359173185574546982092
|
11030057917630545963823779352368146996419208829206324696525968326835150031626635251931682562663977101455082757794403190199471110399474055114713568573006187
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
1.90448,
0.555471,
2.4188
],
[
2.32817,
4.57789,
2.84538
],
[
3.37383,
-0.0518932,
3.98892
],
[
2.03221,
5.87555,
1.05378
],
[
2.41631,
0.71918,
3.71956
],
[
2.29202,
4.77522,
1.5105
],
[
1.63527,
1.69829,
4.5324
],
[
2.53348,
3.54187,
0.775031
],
[
2.54453,
0.0111413,
1.84219
],
[
2.15716,
5.34595,
3.22864
],
[
0.629309,
2.00712,
4.25001
],
[
3.6066,
3.24161,
0.933194
],
[
2.23912,
2.57173,
4.3806
],
[
1.96078,
2.84316,
1.38392
],
[
5.96014,
0.535791,
2.79841
],
[
-0.59255,
3.97908,
2.83933
],
[
-0.618664,
1.96379,
1.0753
],
[
4.63521,
2.74541,
3.73001
],
[
6.29927,
0.785759,
1.49696
],
[
-1.53118,
3.77056,
3.80745
],
[
6.59755,
-0.563422,
0.74604
],
[
-1.65721,
4.8548,
4.82601
],
[
5.46909,
1.25534,
3.32144
],
[
-0.679814,
3.33182,
2.04031
],
[
4.13244,
6.29542,
0.416862
],
[
0.872824,
-1.90994,
5.24692
],
[
-1.14056,
5.84855,
1.4075
],
[
6.26647,
-1.20129,
4.43942
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_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_1093964824745893684579351
|
10939648247458936845793514693346085065446831605546604426761965502374599752668738482289165141178082737863997682100555100356132064228570083446764612686149224
| 2025-04-16T20:47:27
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,854.214209
|
[
[
1.02442931,
-1.75971455,
-2.35144541
],
[
-0.86650302,
4.31530326,
-1.79236425
],
[
0.8785464,
-1.67434823,
2.48102977
],
[
2.61008927,
-0.03174846,
-0.08110674
],
[
-0.44259396,
3.48845206,
-0.45535438
],
[
-2.30207465,
0.96972583,
0.1616011
],
[
-0.56827378,
0.33652868,
0.4692612
],
[
0.90431598,
0.20360108,
-0.63444206
],
[
0.2227829,
-1.56400533,
0.47421277
],
[
0.19917667,
0.21775225,
-0.02654905
],
[
0.9559184,
-1.72070617,
-1.15965787
],
[
0.085806,
0.73138573,
1.28479551
],
[
-2.56191053,
-0.08175253,
3.82422087
],
[
2.00400708,
-1.94376287,
0.03457001
],
[
-0.51861027,
0.94581027,
0.42211917
],
[
1.13130223,
-0.52407912,
-0.28681486
],
[
-0.13392352,
0.05795979,
1.08019354
],
[
-2.01130656,
-2.23594531,
0.26891567
],
[
-1.77298208,
2.37669087,
-0.46234535
],
[
0.2391498,
0.86063601,
0.17860456
],
[
0.33335859,
-0.75486276,
0.60086137
],
[
1.82843783,
-0.09832439,
2.01308477
],
[
-0.95651478,
-1.02444089,
-0.41817509
],
[
-1.29040612,
-0.38192262,
-1.5182446
],
[
2.06179636,
0.45413644,
-3.28128849
],
[
-0.06861944,
0.15103257,
-0.52204555
],
[
1.88350034,
0.45718911,
-1.57223017
],
[
-2.86889846,
-1.77059072,
1.26859354
]
] |
[] | null | null | null | null | null | null | 4.752393
| 2.247258
| null |
CO_1248828619497915946651487
|
12488286194979159466514879181761556134807771643626890443411782553911394094504568403603012576647602567869784489694118005872782368770257422618530249302699544
|
1222165690024814560910183384968484770053290147535121695444351024897347961477123546941914112834839984929326501339413755006623013654713641436484286764798170
|
[
[
5.464,
0,
0
],
[
0,
8.766,
0
],
[
-0.28717847196075935,
0,
4.995752648524772
]
] |
[
[
0.365945,
8.04889,
4.9214
],
[
5.11406,
0.337094,
-0.13007
],
[
4.72927,
3.92433,
2.67338
],
[
0.141045,
5.12487,
2.51071
],
[
1.37887,
8.10743,
3.77616
],
[
4.23112,
0.285868,
1.07656
],
[
3.6952,
4.15181,
3.86015
],
[
1.1272,
4.94321,
1.29314
],
[
1.43835,
0.37502,
3.08793
],
[
4.1675,
8.07073,
1.78897
],
[
3.6021,
5.23729,
4.47989
],
[
1.08899,
3.98184,
0.512045
],
[
2.18686,
7.09845,
3.59917
],
[
3.30593,
1.32168,
1.26196
],
[
2.91617,
3.11326,
4.12616
],
[
2.00747,
5.94858,
1.15466
],
[
5.40504,
7.05626,
4.72198
],
[
0.281748,
1.38079,
-0.197782
],
[
-0.106134,
2.90461,
2.85346
],
[
4.93394,
5.91977,
2.22163
],
[
1.18105,
8.19695,
0.845224
],
[
4.08535,
0.347933,
3.92659
],
[
4.24135,
3.92432,
1.72394
],
[
0.797138,
5.39659,
3.41711
],
[
2.63153,
7.15377,
2.80837
],
[
2.78871,
1.04792,
2.06505
],
[
2.11006,
3.28022,
4.81953
],
[
2.89575,
5.9619,
0.440028
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_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_5357731059297849642362787
|
5357731059297849642362787594583876402076346301605640983938851050344532700192216189603348902906293266406165317929118512939889930286194264545756921177820471
| 2025-04-16T21:13:01
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,853.188899
|
[
[
-2.23172198,
-2.10595923,
-0.1650296
],
[
1.82725531,
0.38395903,
-0.57026004
],
[
-2.90655218,
4.83175522,
-0.29045589
],
[
-4.74688477,
-1.42089248,
-3.50324201
],
[
1.96227032,
0.33013528,
-5.19621326
],
[
-0.41043617,
-2.27822641,
2.19879803
],
[
0.28062144,
-0.20707993,
1.21029187
],
[
3.0927796,
-0.25704822,
-1.17992026
],
[
0.35274928,
-2.53159798,
4.26918721
],
[
0.4597459,
1.44523065,
-2.92852421
],
[
0.16205973,
-0.24437984,
-1.51070192
],
[
-0.10934203,
-0.43855792,
-0.46358054
],
[
-1.64572951,
2.69144876,
-0.20723059
],
[
6.43343092,
2.06277249,
-6.86642872
],
[
2.02440905,
-0.02634952,
-3.05400776
],
[
0.24545788,
0.49412049,
0.81531277
],
[
0.44619801,
2.66401281,
-0.1733517
],
[
-0.80205107,
-0.51400952,
0.16964942
],
[
2.60972344,
-4.51372715,
1.16073768
],
[
0.09952921,
1.26813122,
0.24152394
],
[
0.95247093,
-0.57229032,
0.51290971
],
[
-0.3026106,
-0.29424188,
1.11953932
],
[
0.82693585,
1.25039282,
0.80733581
],
[
2.28346668,
-0.00702286,
3.62286124
],
[
-0.92325675,
0.2910387,
1.32445174
],
[
-6.27835221,
-1.93507895,
6.59017498
],
[
-0.93135111,
0.87695628,
1.76119284
],
[
-2.77081518,
-1.24349154,
0.30497995
]
] |
[] | null | null | null | null | null | null | 9.632856
| 3.316803
| null |
CO_2842110414521170089499124
|
2842110414521170089499124027413300292520571277501790827465470765818866802430398371400566052947150318356610272583491875286206188100846564410264794370405205
|
5812736398463778606040431269390716401689459239024079821194883651840404684547517406782308360084174380964265615775061938879657898012797139245097111662516472
|
[
[
5.464,
0,
0
],
[
0,
8.766,
0
],
[
-0.28717847196075935,
0,
4.995752648524772
]
] |
[
[
0.309471,
8.34546,
5.10894
],
[
4.88929,
0.603951,
-0.0407411
],
[
4.82003,
3.61974,
2.42291
],
[
0.44357,
4.84399,
2.50258
],
[
1.22282,
8.35497,
3.95675
],
[
3.92717,
0.564255,
1.10487
],
[
3.80638,
3.79835,
3.60835
],
[
1.3459,
4.87187,
1.35466
],
[
1.13926,
0.402211,
2.96334
],
[
3.93945,
8.51663,
2.0619
],
[
3.86525,
4.64778,
4.48394
],
[
1.29983,
4.03319,
0.495126
],
[
2.13557,
7.2674,
3.85976
],
[
2.97628,
1.48036,
1.08138
],
[
2.90737,
2.80131,
3.69139
],
[
2.3483,
5.80582,
1.37585
],
[
5.45179,
7.19354,
5.22059
],
[
-0.0187975,
1.58535,
-0.00496002
],
[
-0.156569,
2.78017,
2.55701
],
[
5.24423,
5.67744,
2.54013
],
[
0.994893,
8.65306,
1.05626
],
[
4.19269,
0.617177,
3.91725
],
[
4.21457,
3.3724,
1.50014
],
[
0.835805,
4.64652,
3.39388
],
[
2.63448,
7.3263,
2.98265
],
[
2.36567,
1.29048,
1.6412
],
[
2.23643,
2.85335,
4.33843
],
[
3.20982,
5.83281,
0.815662
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_AIMS_PBE0_MBD"
] | null |
data/MD/3237/MD_1275013719955186013193237.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"}
|
PO_5390934888359538456677190
|
5390934888359538456677190373019490842779627321194979950878905190025361599994698912017183798615243590445205055148473906876452595513826327649129197751199095
| 2025-04-16T18:04:40
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,854.389373
|
[
[
0.87248293,
0.59301145,
0.63210871
],
[
0.00864983,
-0.22444352,
-3.13034437
],
[
2.60590959,
-1.17226028,
-0.9484301
],
[
-2.12018445,
-1.93552182,
-1.63816872
],
[
1.27576756,
0.45092592,
0.42824686
],
[
-0.65247966,
-1.15295393,
1.48901467
],
[
1.16094895,
5.04430357,
0.98532106
],
[
1.02575628,
0.67984447,
-0.38103047
],
[
-1.4372179,
-1.18559307,
1.56305628
],
[
0.65762248,
2.60170169,
-1.74844576
],
[
-0.4594691,
-2.89307944,
-1.50827003
],
[
-0.4215805,
1.93005215,
2.46255336
],
[
-1.79480109,
2.2961462,
-1.81483237
],
[
1.62337743,
0.20001632,
-0.94449749
],
[
2.23059454,
-2.26092725,
-2.5983404
],
[
0.39471525,
-1.59756406,
-0.47064793
],
[
0.45393886,
0.03927191,
-0.5877734
],
[
-1.06827658,
-0.241792,
2.09357964
],
[
-1.73583425,
1.42354152,
0.87412562
],
[
0.01608149,
0.05759226,
0.50905785
],
[
-1.11654013,
-0.59778953,
-0.85929663
],
[
1.27070295,
-0.00769855,
1.54414929
],
[
0.29405792,
-0.26282239,
0.41604756
],
[
0.38365619,
-0.45231901,
-0.0877622
],
[
-0.01827243,
-1.65176284,
1.04493058
],
[
-0.09849775,
-0.66751555,
0.09708383
],
[
-2.39604892,
1.07932941,
2.38892442
],
[
-0.95505949,
-0.09169363,
0.18964014
]
] |
[] | null | null | null | null | null | null | 5.269123
| 2.206241
| null |
CO_8240162624801835333773863
|
8240162624801835333773863894448371120319146785558600832097634443952156459419923914111088248136723821472222081335455155263857799684241267132199105675640507
|
6626651138673983256153018119492597321959877951805415728933168958512734015401210454510091912815371797912826987806418045086372347193072161739812103479916333
|
[
[
5.464,
0,
0
],
[
0,
8.766,
0
],
[
-0.28717847196075935,
0,
4.995752648524772
]
] |
[
[
0.276904,
8.17084,
4.98106
],
[
4.86962,
0.410028,
-0.0345136
],
[
4.67161,
4.04514,
2.57327
],
[
0.300821,
5.18473,
2.33594
],
[
1.2868,
8.25098,
3.81979
],
[
3.93672,
0.294605,
1.15132
],
[
3.85846,
4.04937,
3.83849
],
[
1.26604,
4.75591,
1.19305
],
[
1.38634,
0.438777,
3.02166
],
[
3.88542,
8.01719,
1.87255
],
[
3.91921,
5.09936,
4.57019
],
[
1.26813,
3.77888,
0.408788
],
[
2.32576,
7.37526,
3.87615
],
[
3.04632,
1.26011,
1.30204
],
[
3.0142,
3.11539,
3.98595
],
[
2.12449,
5.78577,
1.10543
],
[
5.37467,
7.18203,
5.26834
],
[
-0.138337,
1.31693,
-0.570008
],
[
-0.173824,
3.068,
2.32956
],
[
5.24206,
5.995,
1.80291
],
[
1.27963,
8.4933,
0.819925
],
[
3.84786,
0.172047,
4.09004
],
[
3.94463,
4.1302,
1.74687
],
[
0.754006,
5.63125,
3.21431
],
[
2.85702,
7.77462,
3.04864
],
[
2.46313,
1.14233,
2.08523
],
[
2.23313,
3.24472,
4.46743
],
[
2.93318,
5.61491,
0.498112
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_AIMS_PBE0_MBD"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_5495224551523456991298643
|
5495224551523456991298643885206386925426059488235995671032406502590094403902226709220655422116386855407865754786005405959019228479978100796821642317207332
| 2025-04-16T15:23:08
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,853.741407
|
[
[
0.66673561,
-3.13857749,
1.03920896
],
[
1.18879127,
-1.37931327,
2.45736875
],
[
-0.80585784,
2.83687981,
4.86119546
],
[
0.84712562,
0.96914016,
-0.52047526
],
[
1.93484744,
2.73229135,
-1.47556383
],
[
-3.73113477,
3.98719812,
0.18382754
],
[
2.6035462,
4.20106569,
1.83957967
],
[
1.20882225,
-1.77172702,
-3.75272808
],
[
-1.66789124,
-1.1875135,
1.77157402
],
[
1.50929139,
-3.09540536,
0.53878399
],
[
-0.8627518,
-3.4914468,
-3.03055914
],
[
-0.21144172,
2.90081269,
2.43175456
],
[
1.28822303,
-0.42033935,
-1.24458458
],
[
0.20990953,
-3.42262811,
0.1544602
],
[
-1.98639195,
0.55077254,
0.94953128
],
[
-1.17254664,
-0.97905859,
2.19629494
],
[
1.30484665,
2.47496205,
0.54824828
],
[
0.99868746,
0.78648427,
0.08353683
],
[
1.17899743,
-1.67587855,
-0.41309943
],
[
0.67686704,
-1.06690427,
0.5615861
],
[
-1.39579498,
0.52951363,
-2.41779536
],
[
-1.75695798,
0.18084338,
-2.14053522
],
[
-2.01492425,
-1.2569104,
-3.35507457
],
[
-0.68431463,
-0.2215336,
-0.55790135
],
[
-2.15540474,
0.61342192,
1.71315861
],
[
2.19820919,
1.50666796,
-1.76732136
],
[
1.07349827,
-0.13369327,
-0.50150259
],
[
-0.44298585,
-1.029124,
-0.15296844
]
] |
[] | null | null | null | null | null | null | 5.685817
| 2.989495
| null |
CO_2130260987911332876131814
|
2130260987911332876131814007597739015144602399283343264471810761680481110170910397324705432298000927125867942612703615925620026067151150600655549788477195
|
12685153379594984645468000087446853519095391149438137608090372434620298239446969273333449422564615223755311075322929944395190286120818464761697976080083648
|
[
[
5.464,
0,
0
],
[
0,
8.766,
0
],
[
-0.28717847196075935,
0,
4.995752648524772
]
] |
[
[
-0.147296,
8.17181,
4.95045
],
[
4.68537,
0.590867,
0.140704
],
[
5.15886,
3.75203,
2.47067
],
[
0.615453,
4.9373,
2.34011
],
[
0.86424,
8.22577,
3.82368
],
[
3.81858,
0.459163,
1.35688
],
[
4.0722,
3.98671,
3.62473
],
[
1.60043,
4.76127,
1.20116
],
[
1.0507,
0.436727,
3.04013
],
[
3.5691,
8.31878,
2.08338
],
[
4.15333,
5.05503,
4.40759
],
[
1.6625,
3.70287,
0.469515
],
[
1.72142,
7.24262,
3.75785
],
[
2.9728,
1.58173,
1.60386
],
[
3.30624,
3.00587,
3.84704
],
[
2.34795,
5.83389,
0.875678
],
[
4.72112,
7.1306,
4.74951
],
[
-0.306723,
1.53567,
0.245189
],
[
0.086166,
2.8744,
2.88404
],
[
5.48631,
5.8676,
2.05163
],
[
0.775261,
7.95027,
0.956502
],
[
3.76429,
0.720412,
4.34454
],
[
4.66841,
3.7403,
1.6007
],
[
1.21651,
5.1931,
3.24071
],
[
2.47342,
7.34946,
3.01073
],
[
2.1918,
1.09822,
2.25938
],
[
2.51329,
3.26178,
4.54109
],
[
3.1496,
5.70824,
0.295859
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_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_5508577848156274574498809
|
5508577848156274574498809486538401737398680914773341050358515732356961638361292519400492727908751971530359413657227279446681220823962083768555905983379449
| 2025-04-16T16:07:38
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,854.481022
|
[
[
1.17687079,
-0.56514022,
2.7518258
],
[
-0.42993016,
1.79844934,
-0.50173665
],
[
1.56430897,
-1.81440141,
-0.46815639
],
[
1.12725509,
-1.48980977,
-0.04656464
],
[
-3.12812128,
1.93847614,
-3.43274789
],
[
-2.09743662,
-1.31441349,
1.35942864
],
[
1.65301666,
-0.52288838,
1.52986908
],
[
0.25298168,
4.48077196,
-1.01129462
],
[
0.79945555,
0.1064294,
-0.13964998
],
[
-0.66297771,
0.38830061,
1.03344619
],
[
0.34813091,
-0.57099032,
-0.28543695
],
[
-0.74575045,
-1.85047664,
-0.94527704
],
[
0.14715223,
-1.33513036,
0.65712465
],
[
0.01729715,
0.47228735,
-0.24072371
],
[
0.71921277,
0.34860019,
0.42051632
],
[
0.13458994,
-0.19923647,
2.01573809
],
[
0.57265987,
-1.8986782,
0.23640166
],
[
-1.02944877,
2.63026054,
-0.34608934
],
[
-2.67933633,
1.43781663,
1.50517451
],
[
0.83142955,
-2.15659194,
-0.52519797
],
[
-0.21464419,
-0.57617537,
-0.64134139
],
[
-2.67014386,
1.33526175,
-0.91372221
],
[
0.6182722,
-0.48469802,
-2.95237901
],
[
-0.04647957,
-0.5808998,
-0.43448625
],
[
2.59528804,
1.74111663,
-0.1780653
],
[
1.44080904,
0.44392754,
-0.02519083
],
[
-0.85454654,
-0.09223219,
0.30208382
],
[
0.56008505,
-1.66993551,
1.27645141
]
] |
[] | null | null | null | null | null | null | 5.032553
| 2.148705
| null |
CO_2672556637918355504385563
|
2672556637918355504385563310916013246901644413836835966274324818904198798579547144632958204063757859641696367146243939372878134956781323285072436156258617
|
7347369116050569697420656768427097173898164843302171121129599115158835650537313635190716565024379965781056789484218081956454583347675691551285904872372371
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
2.07358,
0.423126,
2.33386
],
[
2.4979,
4.51685,
2.74416
],
[
3.08906,
-0.448657,
4.14842
],
[
1.60544,
5.66428,
1.02315
],
[
2.40612,
0.43877,
3.60114
],
[
2.32289,
4.67759,
1.50508
],
[
1.77843,
1.59229,
4.41366
],
[
2.93983,
3.51443,
0.659837
],
[
2.55245,
-0.64546,
1.70215
],
[
2.04013,
5.8025,
3.46115
],
[
0.680989,
1.60132,
4.40042
],
[
3.97252,
3.99678,
0.868335
],
[
2.02916,
2.59947,
3.94192
],
[
2.8021,
2.54356,
1.15446
],
[
5.66186,
0.689842,
2.78384
],
[
-1.34285,
4.27663,
2.57797
],
[
-0.435667,
2.16221,
1.23897
],
[
5.62201,
2.765,
4.27762
],
[
6.26581,
0.989048,
1.59747
],
[
-1.49243,
3.9328,
3.86905
],
[
6.38197,
-0.261852,
0.744715
],
[
-1.87803,
5.06143,
4.7445
],
[
5.57121,
1.4051,
3.60654
],
[
-0.890606,
3.53329,
2.12011
],
[
3.84725,
6.21539,
0.685674
],
[
0.465527,
-1.57272,
5.19327
],
[
-1.23343,
6.12987,
1.24761
],
[
6.03819,
-1.12454,
4.0779
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_AIMS_PBE0_MBD"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_1110225746511889755457811
|
11102257465118897554578115933262166735163065504564154054253085527362845212259610820694909858141178222334965403997127031064458306934301659749035244281503135
| 2025-04-16T16:31:02
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,853.463031
|
[
[
5.92884177,
2.04204713,
-0.69269775
],
[
-4.41804404,
-1.69091522,
0.00577856
],
[
0.17178073,
-1.56285656,
-1.08941551
],
[
0.31270682,
-2.62354608,
-0.15320651
],
[
-0.24798975,
1.76798563,
-3.35145318
],
[
-1.92719792,
-1.77615023,
1.62854865
],
[
-2.81449908,
-0.8438496,
3.52825386
],
[
-4.00540865,
-1.24895051,
2.5948976
],
[
-0.97413061,
-0.68299098,
2.33785225
],
[
-0.5151186,
3.3784893,
-2.01076512
],
[
1.67750174,
0.13468136,
-1.35142167
],
[
0.47205997,
-0.37529,
0.22220536
],
[
1.93518801,
-0.52216915,
-0.90949919
],
[
3.05357795,
-1.26639351,
-2.03761987
],
[
0.70741432,
-1.30356752,
-1.409953
],
[
2.87177739,
0.61354443,
-1.67436965
],
[
-0.87752205,
-1.24841869,
0.22357568
],
[
1.22147433,
1.91163698,
-0.045939
],
[
-2.46488955,
3.40852005,
-0.00496413
],
[
-0.14958859,
0.38302294,
0.13001661
],
[
-0.14176476,
-1.38912988,
0.24569619
],
[
-0.63669452,
0.95919485,
0.84527913
],
[
1.64473897,
-0.13391158,
1.39831935
],
[
-0.24750083,
0.21250958,
-0.8416724
],
[
-2.57985683,
0.55990807,
2.7403476
],
[
-0.54314974,
-0.92648064,
1.11818564
],
[
1.73838938,
1.25439069,
-1.49706619
],
[
0.80790417,
0.96868916,
0.0510867
]
] |
[] | null | null | null | null | null | null | 6.3088
| 2.73215
| null |
CO_1986278762507915924389079
|
1986278762507915924389079116497037290969665491964677024053851432514667616400109098174855319608818870966068115189153080612835199406642175635858480444763225
|
3603031831442607019899373210671393549471146040238909080988584129675922554732593770159219258319689496723914779727968964618259718275740857614962754427476020
|
[
[
5.464,
0,
0
],
[
0,
8.766,
0
],
[
-0.28717847196075935,
0,
4.995752648524772
]
] |
[
[
0.249883,
8.02616,
4.94832
],
[
5.14324,
0.418618,
-0.155575
],
[
4.72963,
3.9066,
2.65881
],
[
0.185816,
5.14253,
2.46391
],
[
1.36619,
8.10775,
3.83969
],
[
4.20948,
0.331947,
1.08458
],
[
3.75064,
4.17318,
3.78074
],
[
1.15538,
4.9219,
1.27424
],
[
1.49884,
0.295699,
3.02771
],
[
4.24304,
8.04527,
1.80967
],
[
3.6073,
5.18227,
4.47723
],
[
1.08653,
3.98226,
0.501667
],
[
2.14093,
7.08208,
3.63021
],
[
3.29634,
1.33701,
1.31822
],
[
2.86255,
3.19624,
4.09861
],
[
1.90226,
5.92473,
1.17919
],
[
5.30681,
7.06794,
4.97352
],
[
0.101445,
1.35402,
-0.25388
],
[
-0.0344594,
2.80911,
2.7438
],
[
5.08803,
6.02989,
2.21782
],
[
1.15937,
8.3278,
0.817207
],
[
4.32511,
0.188378,
3.88413
],
[
4.00062,
3.79357,
1.74896
],
[
0.755728,
5.26769,
3.4057
],
[
2.8716,
7.18442,
2.80382
],
[
2.70948,
1.16961,
2.05446
],
[
2.1081,
3.26123,
4.81623
],
[
2.47863,
5.66499,
0.402293
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_AIMS_PBE0_MBD"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_5659154113277740167070439
|
5659154113277740167070439135385516413758697470573159084587666278117880339538341360354345344236185638074874268097529874718275634032590563409718159601829990
| 2025-04-16T20:58:52
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,854.1028
|
[
[
1.12632745,
0.60774985,
4.81945523
],
[
0.24087734,
-0.42103793,
-3.2991419
],
[
-1.52073257,
3.92159788,
1.77986756
],
[
0.92959815,
-0.93660358,
1.68754495
],
[
0.11003866,
-1.8682667,
-5.17377962
],
[
-1.40523637,
1.57423441,
0.79798453
],
[
0.07461837,
-0.01965313,
-3.97707641
],
[
-3.03640269,
2.05160769,
3.20965033
],
[
-0.0859009,
-0.77506572,
0.13689831
],
[
-0.21147156,
-0.84369024,
-1.76962986
],
[
1.96859875,
-1.45307759,
1.60569934
],
[
1.79899735,
-1.86788745,
0.81138442
],
[
-0.30819838,
-0.22190128,
-0.50109189
],
[
0.37692877,
0.23419588,
0.07538366
],
[
1.39093469,
-0.46314921,
-2.1750963
],
[
-0.51753951,
-0.3012645,
0.47861325
],
[
-0.40288949,
-3.72366849,
1.14552864
],
[
0.7009134,
4.0307511,
-1.05833963
],
[
-0.0207108,
0.7925103,
-2.14168005
],
[
0.3521932,
-3.21138993,
2.21707659
],
[
5.87111195,
0.85062192,
2.66728727
],
[
-3.39855194,
0.51415256,
-1.46000027
],
[
-0.35840252,
1.9717734,
0.88887717
],
[
-0.52523443,
0.06736904,
1.30917838
],
[
-3.30674209,
-1.80661294,
-0.53659571
],
[
1.12096384,
0.41116334,
-0.30387581
],
[
-2.58518834,
1.523536,
-1.22024381
],
[
1.62109967,
-0.63799471,
-0.01387837
]
] |
[] | null | null | null | null | null | null | 6.504455
| 2.954333
| null |
CO_7280591543313753022819896
|
7280591543313753022819896033066357132716213056561706803138650135923052598485989123499504451880415102483920047277080501064482500712904998924992783600513823
|
9172721537961095987249176252008973527543879188953171404344838687576027431410145599080330116863792960796536834040469866570819237358250271203468909571248488
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
2.27583,
0.426226,
2.34425
],
[
2.10429,
4.50447,
2.58564
],
[
3.24709,
-0.530379,
4.18086
],
[
1.57905,
5.56252,
0.604216
],
[
2.56376,
0.501129,
3.61945
],
[
2.02889,
4.48931,
1.33419
],
[
2.14483,
1.72752,
4.44831
],
[
2.36738,
3.29809,
0.401703
],
[
2.88599,
-0.683457,
1.19508
],
[
1.94529,
5.73483,
3.65323
],
[
1.35318,
2.33247,
3.78258
],
[
3.06751,
2.87362,
1.02763
],
[
3.03805,
2.35402,
4.6251
],
[
1.46366,
2.66735,
0.353936
],
[
5.65386,
0.471691,
2.94356
],
[
-0.957594,
4.40124,
2.70736
],
[
-0.469504,
2.18894,
1.5237
],
[
4.99761,
2.81185,
4.09364
],
[
6.24047,
0.975019,
1.85681
],
[
-1.54969,
4.02839,
3.81988
],
[
6.56615,
-0.237271,
0.880233
],
[
-1.66618,
5.12666,
4.93528
],
[
5.27072,
1.11799,
3.51363
],
[
-0.757628,
3.632,
2.0592
],
[
4.2141,
6.47601,
0.514485
],
[
0.737736,
-1.5239,
5.25547
],
[
-1.07008,
6.0512,
1.49548
],
[
5.99395,
-1.10922,
4.50595
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_AIMS_PBE0_MBD"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_5701680232785906479948024
|
5701680232785906479948024040236687015779064115401860479191916262133421293729384863497612485693666664894988945685434506895740356254817710514232408219336630
| 2025-04-16T16:30:40
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,853.916432
|
[
[
3.79978071,
0.18696307,
1.7621201
],
[
-3.45800892,
4.35832068,
0.0504454
],
[
-1.13270336,
-0.02722634,
1.9673092
],
[
3.4685239,
2.14951154,
1.87435424
],
[
-2.52683377,
0.03782856,
-0.28598518
],
[
-2.79517055,
-0.10116582,
-0.76437877
],
[
-0.44345408,
-1.85566608,
2.88433512
],
[
-1.43782043,
-0.02166553,
0.45948783
],
[
1.26583441,
-0.88524796,
0.39862304
],
[
0.271399,
1.10557066,
-0.41070027
],
[
-0.19429725,
-0.61091646,
-1.79280532
],
[
0.54038896,
0.53436785,
0.47734516
],
[
-0.46464922,
2.09913618,
-0.39334135
],
[
1.42405808,
-2.27199274,
0.92511813
],
[
-0.06556658,
1.18753301,
1.19026943
],
[
-1.03530551,
-1.19037858,
1.12200298
],
[
0.26975505,
1.65859992,
0.83519121
],
[
0.0527602,
-3.83937901,
-0.16904414
],
[
-0.35476691,
0.31432072,
-0.2434088
],
[
-0.34795116,
-2.00224846,
-1.35891961
],
[
0.09372972,
-2.60977726,
-2.17313091
],
[
0.82295075,
0.76004986,
0.80712152
],
[
0.43127302,
0.09825017,
-0.95564228
],
[
-1.45133878,
0.99942538,
-2.14834281
],
[
0.29107752,
-1.0405747,
0.76810605
],
[
0.65716939,
0.32199052,
-1.53840788
],
[
1.52846859,
0.76926127,
-2.31987536
],
[
0.79069721,
-0.12489043,
-0.96784669
]
] |
[] | null | null | null | null | null | null | 5.563751
| 2.344666
| null |
CO_7891068575330196219290136
|
7891068575330196219290136544024367638604083924893046612488528954999946532557680787653764633629955775558991202447892777800121313002714881822751532827787726
|
3899802672028254009728073946461223543826803236737184946041202628327689251425633815995875307366464092046408174023648373374472037682294082160811256520346394
|
[
[
5.464,
0,
0
],
[
0,
8.766,
0
],
[
-0.28717847196075935,
0,
4.995752648524772
]
] |
[
[
0.219835,
8.205,
4.9797
],
[
4.91803,
0.431153,
-0.0492774
],
[
4.6557,
3.81646,
2.36247
],
[
0.389018,
4.66714,
2.48038
],
[
1.32464,
8.43769,
3.91716
],
[
4.13,
0.407189,
1.2779
],
[
3.73365,
4.09341,
3.55118
],
[
1.3471,
4.65556,
1.27825
],
[
1.25973,
0.70508,
3.24798
],
[
4.08984,
8.18789,
2.00794
],
[
3.83534,
4.9771,
4.40876
],
[
1.36793,
3.66522,
0.551027
],
[
2.12392,
7.40736,
3.63381
],
[
3.20942,
1.44198,
1.42555
],
[
2.87084,
3.04548,
3.74087
],
[
2.06993,
5.76033,
1.09545
],
[
5.37478,
7.10839,
4.89425
],
[
-0.320604,
1.67627,
-0.145205
],
[
-0.501303,
2.7667,
2.46902
],
[
5.7575,
5.75046,
2.92405
],
[
0.932459,
8.66239,
1.03802
],
[
3.84786,
0.171048,
4.17363
],
[
3.96601,
3.9123,
1.54478
],
[
1.05356,
4.18825,
3.36408
],
[
2.64471,
7.76635,
2.84202
],
[
2.65703,
1.26989,
2.28182
],
[
2.25498,
3.07784,
4.64353
],
[
2.76898,
5.58129,
0.45915
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_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_1117853205029473027685413
|
111785320502947302768541304052628938328122346094892570836404277246398830134421199569701168568555563417483707348422198882189105145371836789871418374069336
| 2025-04-16T20:42:25
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,853.315951
|
[
[
0.3842326,
-1.20370529,
-0.18339392
],
[
0.78069322,
-4.44346046,
-3.10225206
],
[
-0.73934194,
0.64488495,
-0.91252098
],
[
-0.14186141,
-1.92214695,
1.76712945
],
[
0.12926589,
-0.02460113,
1.40174745
],
[
1.09436219,
0.80394937,
-2.16543004
],
[
4.55663059,
0.21721141,
-2.67367849
],
[
-8.01561358,
-0.18873426,
-0.52227648
],
[
-0.83484522,
0.60820624,
2.03915253
],
[
-0.90871475,
4.77696675,
2.87066434
],
[
-1.44841291,
0.31177124,
-0.25880037
],
[
4.53309774,
-1.01085136,
1.12976169
],
[
-1.49063171,
-1.09271322,
0.42562771
],
[
2.40255871,
2.5362392,
0.39286378
],
[
1.0722863,
-0.08878119,
0.43127082
],
[
-2.07639801,
0.13173716,
3.16985538
],
[
-0.65836736,
-4.6024882,
1.86733253
],
[
1.68540814,
4.17063593,
0.20359277
],
[
-0.35826193,
4.91383261,
-2.85932468
],
[
-0.80201347,
-2.8217101,
-0.99447673
],
[
-1.25702083,
0.51974522,
1.3682263
],
[
2.58713518,
-4.79644673,
1.60833104
],
[
-0.41506497,
-1.01880087,
-1.23825446
],
[
0.63692805,
-1.0080341,
-0.97666475
],
[
1.72172361,
1.85087371,
-0.5774963
],
[
-0.09576356,
-0.07521169,
0.70629195
],
[
0.11940616,
0.3453881,
-1.41531022
],
[
-2.46141672,
2.46624363,
-1.50196829
]
] |
[] | null | null | null | null | null | null | 8.034828
| 3.223374
| null |
CO_4462389713557749782804583
|
4462389713557749782804583286012743202493369365453610109730928102662634373170183874811021408198711796447153241192274231542714635872185856847274984820675591
|
11759301385969351715732512488792443653020630151043076345217583122325580550947834268407103252621584143293656619906965196932569004411138678381691658466316523
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
2.41216,
0.673781,
2.3543
],
[
2.11523,
4.4907,
2.87551
],
[
3.04996,
-0.403255,
4.23485
],
[
1.90877,
5.74087,
0.981254
],
[
2.40398,
0.483543,
3.64946
],
[
2.09549,
4.62761,
1.58978
],
[
1.54491,
1.54124,
4.59829
],
[
2.55463,
3.36843,
0.768786
],
[
2.95728,
-0.140191,
1.63816
],
[
2.01628,
5.28442,
3.29109
],
[
0.546984,
1.45343,
4.29349
],
[
3.53489,
3.25953,
0.815115
],
[
2.07994,
2.50032,
4.24592
],
[
1.83299,
2.40158,
0.999486
],
[
5.57554,
0.681237,
2.70536
],
[
-0.723983,
4.27561,
2.61069
],
[
-0.290844,
2.03722,
1.19991
],
[
4.92019,
2.7758,
3.84143
],
[
6.3131,
0.807146,
1.65573
],
[
-1.48259,
3.97972,
3.70897
],
[
6.73092,
-0.41934,
0.792595
],
[
-1.74696,
5.1061,
4.7148
],
[
5.43869,
1.63543,
3.25553
],
[
-0.742139,
3.4496,
2.09027
],
[
4.34121,
5.87527,
0.761676
],
[
0.734251,
-1.49391,
4.77104
],
[
-0.952847,
6.09311,
1.52719
],
[
6.05524,
-1.19158,
4.31715
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_AIMS_PBE0_MBD"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_1118422612350296601571371
|
11184226123502966015713718877453558231189066321337853531372952405590224415789584729707711361576020115352819165420819862264367602070094064923222711697761904
| 2025-04-16T17:38:30
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,853.278799
|
[
[
0.67490424,
-5.29676378,
-4.07234849
],
[
2.19231456,
1.19322191,
5.24764908
],
[
0.81920405,
-2.422459,
1.06221032
],
[
-4.46023218,
-1.18012635,
-10.01638296
],
[
0.3830925,
0.96292774,
-0.05482529
],
[
-1.3524338,
-2.98931677,
3.05748973
],
[
-0.57749545,
-0.77110379,
1.25682917
],
[
-0.10979156,
1.20609296,
1.03868446
],
[
0.29970006,
-0.83361418,
0.32041297
],
[
0.02896943,
4.19853043,
-2.96258864
],
[
0.54151494,
-0.98045114,
-0.60576694
],
[
0.00261934,
-0.36993836,
0.03979733
],
[
1.28966565,
1.61559462,
-1.55031164
],
[
0.42576141,
-1.82649662,
0.91791575
],
[
1.69732179,
0.13215188,
-1.67186465
],
[
-0.6668484,
-0.86488468,
0.89305014
],
[
0.56937524,
3.50362621,
0.5744886
],
[
-2.06860498,
0.21585516,
0.05783612
],
[
-1.38954978,
1.66080426,
0.9986568
],
[
1.72842305,
-0.14531473,
1.40544921
],
[
1.03771678,
-0.22286495,
1.878601
],
[
-2.6683494,
0.08822681,
-4.10642254
],
[
-0.8546152,
-0.01697657,
-1.35624735
],
[
4.30045355,
2.41559619,
6.92308876
],
[
-2.66422787,
0.2774905,
2.32230575
],
[
1.06705039,
0.3436655,
-1.54779106
],
[
-0.05391795,
0.93657236,
0.35561425
],
[
-0.19202043,
-0.8300456,
-0.40552988
]
] |
[] | null | null | null | null | null | null | 11.027887
| 3.074136
| null |
CO_7892001866173433813481268
|
7892001866173433813481268904118836283609612597461777391104826807781571476362158209145157028386003357590524713541319630393523820556579273360822624132500285
|
7944174567593405289765847941271711444455660742927919642497849637429645975838640458238274297423377419561633341827696448759493008260369464065403853762027848
|
[
[
5.464,
0,
0
],
[
0,
8.766,
0
],
[
-0.28717847196075935,
0,
4.995752648524772
]
] |
[
[
0.309096,
8.06439,
4.97515
],
[
5.14141,
0.418615,
-0.177163
],
[
4.72438,
3.93668,
2.67979
],
[
0.133592,
5.11861,
2.498
],
[
1.33765,
8.09755,
3.78353
],
[
4.20092,
0.364418,
1.0452
],
[
3.72883,
4.17327,
3.81422
],
[
1.1431,
4.91205,
1.29332
],
[
1.43215,
0.352051,
3.09245
],
[
4.1766,
8.04947,
1.79978
],
[
3.65389,
5.22654,
4.435
],
[
1.13022,
3.97226,
0.537148
],
[
2.12173,
7.03447,
3.62243
],
[
3.30644,
1.33501,
1.28593
],
[
2.89944,
3.13972,
4.06453
],
[
1.9905,
5.95115,
1.19075
],
[
5.36012,
6.89321,
4.8741
],
[
0.467781,
1.22635,
-0.251469
],
[
-0.106469,
2.94352,
2.64581
],
[
4.87045,
5.88831,
2.0426
],
[
1.16098,
8.16408,
0.839598
],
[
4.28673,
0.259208,
4.02981
],
[
4.10858,
3.75257,
1.84568
],
[
0.653838,
5.26646,
3.25493
],
[
2.89535,
7.16437,
2.84569
],
[
2.69203,
1.02502,
2.08746
],
[
2.16154,
3.26942,
4.68305
],
[
2.67207,
5.9257,
0.486202
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_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_5753787770136144360992425
|
5753787770136144360992425042570354738726762147868984792816156654364984879126793498802047199141361733009953728482065910366566441610631772103057410803918306
| 2025-04-16T16:29:37
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,853.861851
|
[
[
3.06962246,
-2.06792028,
0.35014875
],
[
0.89071056,
-5.22872168,
1.43979531
],
[
-4.53268606,
2.70691569,
-0.53342688
],
[
0.05915939,
-0.89791059,
0.26029484
],
[
3.6159582,
-1.89904316,
0.83024992
],
[
-1.74512129,
0.56582641,
-4.49498405
],
[
0.06402938,
0.61020736,
1.14854288
],
[
1.77021876,
3.13891139,
-0.76048618
],
[
-2.22583014,
1.3869495,
-0.8629192
],
[
-0.40060902,
4.50002591,
2.65582581
],
[
0.31285887,
-0.75138043,
0.4778826
],
[
-0.58248943,
-1.15729955,
-0.83558256
],
[
0.36054922,
0.09394257,
-0.25805967
],
[
-0.64267486,
-1.11924693,
0.87279851
],
[
0.25072199,
0.64813353,
-1.16643306
],
[
-1.36668179,
-1.41134066,
-1.30853149
],
[
-0.15755668,
-2.08883511,
0.79406146
],
[
1.25553996,
1.36658459,
0.65495872
],
[
-0.95485008,
1.69562048,
3.02892012
],
[
-1.27132767,
-2.78449774,
-1.68298394
],
[
0.34649465,
1.42609439,
-0.41300066
],
[
0.27933568,
3.2890051,
-1.27522168
],
[
0.90137009,
-0.74959309,
-2.88647801
],
[
1.10227448,
1.23156137,
2.07493678
],
[
-0.03832994,
-0.25575656,
-0.32886581
],
[
0.82794288,
-0.45008455,
0.59593796
],
[
-0.45953608,
0.19570985,
0.67618468
],
[
-0.72909354,
-1.99385782,
0.94643484
]
] |
[] | null | null | null | null | null | null | 5.49599
| 2.589739
| null |
CO_1260469679852986520576800
|
12604696798529865205768006056726822425660165495961272817311243233064063302888559408681444507764339406881746729764727177237623723897908354049072161546093886
|
5144418742190129086931113248701858903286950132839394451291229558015456339077311318374083960512202259221977430328448268803195580319209215494715940756501657
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
1.87886,
0.573509,
2.44752
],
[
2.27465,
4.67711,
2.82334
],
[
3.37728,
-0.07508,
4.00249
],
[
2.0021,
5.91846,
1.07947
],
[
2.31584,
0.634289,
3.68181
],
[
2.2318,
4.80251,
1.59494
],
[
1.66623,
1.65382,
4.53987
],
[
2.51894,
3.52563,
0.785034
],
[
2.71096,
-0.112816,
2.11832
],
[
2.25967,
5.49204,
3.21398
],
[
0.675373,
1.96593,
4.15631
],
[
3.60629,
3.5881,
1.09462
],
[
2.23167,
2.56115,
4.32642
],
[
2.07927,
2.65096,
1.15332
],
[
5.8176,
0.494293,
2.82136
],
[
-0.594707,
3.92311,
2.8505
],
[
-0.572963,
1.95585,
1.0916
],
[
4.60462,
2.76536,
3.76081
],
[
6.24101,
0.779609,
1.52488
],
[
-1.50102,
3.77161,
3.79928
],
[
6.54339,
-0.489563,
0.73314
],
[
-1.65066,
4.7942,
4.82263
],
[
5.37307,
1.18092,
3.51305
],
[
-0.810631,
3.09728,
2.00857
],
[
4.06669,
6.21077,
0.48894
],
[
0.808096,
-1.92121,
5.11593
],
[
-1.25035,
5.7873,
1.27605
],
[
6.51772,
-1.2293,
4.24485
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_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_5765973018506842309882954
|
5765973018506842309882954153817202159852527941898590888816581149154656925725161275290531237112621834628260676945985562251674853707069501685547154405452997
| 2025-04-16T18:56:42
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,853.8873
|
[
[
-0.93657192,
0.44929016,
-3.23331938
],
[
-0.33282647,
0.88271991,
-2.47543524
],
[
0.23096057,
1.52524987,
0.19583481
],
[
-1.0129532,
1.48824533,
0.61043927
],
[
2.46554503,
-2.74366855,
1.35237716
],
[
-0.32697998,
-0.81374025,
1.84229887
],
[
-2.75015132,
0.96830005,
1.51220775
],
[
-4.6048563,
-2.2794634,
0.5391717
],
[
1.69364697,
-1.80428518,
-0.076021
],
[
-1.42532064,
0.06792376,
0.76281626
],
[
3.11419264,
0.55521619,
0.79839548
],
[
4.38973265,
0.55026898,
0.2216565
],
[
-0.40176462,
-1.38294908,
0.01993669
],
[
0.10186347,
2.3866255,
-1.73153081
],
[
0.49668932,
0.76012811,
-1.12020419
],
[
0.91413688,
-1.06366087,
-0.11147913
],
[
-0.5899466,
-0.64159035,
0.8358664
],
[
-0.81179969,
-0.05557701,
0.62746021
],
[
0.0599294,
0.58397954,
1.92218569
],
[
1.8017621,
-1.26791651,
-0.72136159
],
[
-2.13118078,
-3.54283711,
0.0737466
],
[
1.97659306,
3.12009401,
-3.50442841
],
[
0.08136517,
0.1456681,
-1.95682673
],
[
-1.7050339,
1.05228591,
2.24927089
],
[
1.68701416,
1.06078938,
0.40761398
],
[
-1.65267195,
-0.61636698,
-1.7530256
],
[
-0.99361673,
1.70223182,
-0.52581613
],
[
0.66224268,
-1.08696133,
3.23816994
]
] |
[] | null | null | null | null | null | null | 5.166368
| 2.63403
| null |
CO_2146847611701920915804517
|
2146847611701920915804517155772997288737344199534463884579975713416114982295230584419302143291002276151328925759714565893524800194061036549027932283420983
|
8481917326524921855482491351789671123606763586076891284898568384574518671998609073208304125586167909121957345089841381095803196909034617695029811267034067
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
2.07003,
0.381262,
2.4336
],
[
2.48805,
4.49208,
2.79464
],
[
3.1267,
-0.453223,
4.13865
],
[
1.62627,
5.53732,
0.959197
],
[
2.35251,
0.507457,
3.58853
],
[
2.30713,
4.60615,
1.54959
],
[
1.84342,
1.58721,
4.4133
],
[
2.93664,
3.57032,
0.63107
],
[
2.5534,
-0.707849,
1.51393
],
[
2.20248,
6.04259,
3.4754
],
[
0.636755,
1.49369,
4.22258
],
[
3.89933,
3.77694,
0.775793
],
[
2.14484,
2.61791,
4.03444
],
[
2.78223,
2.51533,
1.205
],
[
5.70885,
0.644709,
2.82514
],
[
-1.3217,
4.23658,
2.56363
],
[
-0.386931,
2.14791,
1.21379
],
[
5.5941,
2.79103,
4.24944
],
[
6.19364,
1.00888,
1.59627
],
[
-1.54312,
3.91896,
3.85154
],
[
6.40501,
-0.17734,
0.745295
],
[
-1.91804,
5.04118,
4.7894
],
[
5.65024,
1.33533,
3.59414
],
[
-0.775969,
3.44523,
1.9212
],
[
3.87359,
6.39498,
0.533614
],
[
0.577129,
-1.57314,
5.23246
],
[
-1.40536,
5.99644,
1.30494
],
[
6.02477,
-1.26317,
3.88663
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_AIMS_PBE0_MBD"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_1131189786591458642576814
|
11311897865914586425768142959469957346242674758402383062881935708486603297751685787710164303666502024478333339962096665295117620472297999716108336509720249
| 2025-04-16T17:34:29
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,853.832964
|
[
[
2.37286863,
0.19907756,
1.53850788
],
[
0.4254004,
2.40429923,
-0.62170402
],
[
-1.30771738,
0.92539186,
-0.20966507
],
[
0.17577926,
-3.1447676,
0.17357912
],
[
0.68593991,
-1.17612021,
0.54574921
],
[
0.39188126,
2.34641557,
2.71668409
],
[
-1.97373961,
-3.48289762,
-1.70997461
],
[
-2.5804769,
3.65091686,
-2.40331021
],
[
-1.78575393,
0.33933089,
0.43627629
],
[
-0.85054119,
-2.00251027,
-1.15651655
],
[
2.27531996,
0.333054,
-0.10799735
],
[
3.21898552,
-0.61936923,
1.02072779
],
[
-0.15360399,
1.33509082,
-0.09799779
],
[
-0.88914652,
-1.27824792,
0.22563843
],
[
-0.84077555,
0.69665397,
-0.71586646
],
[
0.59828875,
0.65515237,
0.22930082
],
[
-0.45547937,
-3.551711,
0.93953971
],
[
1.95928573,
2.41283163,
1.7830925
],
[
0.04251859,
3.42707432,
2.64360989
],
[
-1.97921599,
-4.36326487,
-4.14257163
],
[
-0.93862481,
0.26213483,
0.30692777
],
[
0.01945271,
1.62078278,
2.50923044
],
[
1.62966066,
-0.65308824,
-2.77356214
],
[
-0.66200781,
0.13606571,
1.31327994
],
[
1.36717048,
0.6761677,
-0.73657478
],
[
-0.40603975,
-0.69840909,
-0.97014726
],
[
-0.15414954,
0.88832242,
-1.42141118
],
[
-0.18527952,
-1.33837645,
0.68515518
]
] |
[] | null | null | null | null | null | null | 6.333741
| 2.596907
| null |
CO_1001648928326325802161549
|
10016489283263258021615496771095156264585528411229932319374101397845952047416827743566632556570792487694551756362873338746527519975879012062139121597315253
|
1942869195915335736282718162272721145581508630549248363482884882851810473732217344505212674615771681414864212449931387313463479276327943471605074137909873
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
1.92368,
0.51148,
2.37531
],
[
2.21029,
4.64248,
2.87315
],
[
3.28764,
-0.0879708,
4.03799
],
[
2.01349,
5.97399,
1.08212
],
[
2.34557,
0.648488,
3.64197
],
[
2.20856,
4.79574,
1.55342
],
[
1.77337,
1.76615,
4.64445
],
[
2.62647,
3.50208,
0.846495
],
[
2.74675,
-0.0616504,
1.89897
],
[
2.21551,
5.68876,
3.3868
],
[
0.637494,
1.89123,
4.42766
],
[
3.5992,
3.33612,
1.06685
],
[
2.46052,
2.53057,
4.35878
],
[
2.02312,
2.74472,
1.24848
],
[
5.83902,
0.555136,
2.80425
],
[
-0.67214,
3.92616,
2.85359
],
[
-0.538236,
1.99548,
1.05658
],
[
4.6048,
2.7318,
3.79278
],
[
6.20759,
0.801256,
1.48987
],
[
-1.49026,
3.76231,
3.87549
],
[
6.57103,
-0.47601,
0.786418
],
[
-1.6327,
4.85026,
4.80518
],
[
5.25983,
1.22753,
3.44811
],
[
-0.626243,
3.2042,
2.10137
],
[
4.07559,
6.06953,
0.685082
],
[
0.800557,
-1.83086,
5.27209
],
[
-1.2835,
5.92093,
1.59061
],
[
6.39793,
-1.25052,
4.23951
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_AIMS_PBE0_MBD"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_5849549507251934454109518
|
5849549507251934454109518488073069959377992994155162288538320286905063060514435838342437251336726583126663970887127663061033213436234984647364343390859611
| 2025-04-16T20:48:21
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,854.02699
|
[
[
1.11384753,
-0.19694953,
2.31615001
],
[
-0.17116802,
0.62349378,
-0.80293654
],
[
-1.77852928,
4.51677813,
3.19940514
],
[
0.97132939,
0.47080748,
3.1353456
],
[
-0.76166954,
0.50561112,
-2.26607659
],
[
-0.07312235,
1.98035153,
-1.01718428
],
[
2.56878604,
-2.48534789,
-0.50853494
],
[
-3.59806776,
2.16081398,
-0.01991696
],
[
-0.47238972,
-2.46452498,
-1.2483966
],
[
1.1812881,
-3.75088451,
-3.3058385
],
[
-0.69489213,
1.1534092,
-0.91015559
],
[
1.99241104,
-2.26172393,
1.53904087
],
[
-0.86726311,
0.29729,
-0.28595159
],
[
0.61732239,
-0.60230559,
0.40487094
],
[
0.58361188,
2.02525729,
0.27725403
],
[
-2.2795572,
4.43612315,
4.90875756
],
[
0.55816569,
-2.33323138,
0.07996901
],
[
0.61227135,
3.49186241,
0.55458122
],
[
-1.81111901,
1.0218023,
-0.12028235
],
[
-0.75744576,
-0.98619782,
-0.98067913
],
[
2.56130158,
1.95480593,
0.02457562
],
[
-5.48421421,
-2.22763045,
-0.39820177
],
[
0.57994056,
-1.46005768,
-1.09893295
],
[
1.53310851,
-5.20337846,
-3.16923013
],
[
-0.97928429,
-1.02596486,
0.05400006
],
[
2.8294925,
1.79924629,
0.83940906
],
[
-0.67236137,
-0.63911479,
0.21910543
],
[
2.69820717,
-0.80034068,
-1.42014662
]
] |
[] | null | null | null | null | null | null | 6.997962
| 3.042673
| null |
CO_4029423768178169344377961
|
4029423768178169344377961289469053269561969300034771245763612655648695873103916168534788712785435965162843571458113083146222071795332370943759701731011753
|
3910775170436395186116032683723515717642777447518108131151539272364231293494411200378969370147711106291770310569024064870901792916305033759556351310111641
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
2.27833,
0.430256,
2.32743
],
[
2.1767,
4.37124,
2.55757
],
[
3.1902,
-0.535222,
4.15943
],
[
1.57718,
5.5532,
0.651145
],
[
2.55061,
0.453536,
3.55852
],
[
2.05029,
4.4462,
1.34897
],
[
2.1601,
1.6985,
4.38046
],
[
2.45661,
3.33087,
0.42601
],
[
2.96973,
-0.61848,
1.32463
],
[
1.97762,
5.88117,
3.57229
],
[
1.38594,
2.16115,
3.85354
],
[
3.19485,
2.8641,
0.933845
],
[
3.13426,
2.23124,
4.43924
],
[
1.49098,
2.80525,
0.318421
],
[
5.61662,
0.528956,
2.90117
],
[
-0.886603,
4.43289,
2.74135
],
[
-0.428187,
2.13588,
1.56654
],
[
5.05128,
2.84762,
4.04552
],
[
6.31659,
0.926758,
1.82624
],
[
-1.5158,
4.06604,
3.89821
],
[
6.58622,
-0.254788,
0.889987
],
[
-1.68425,
5.23408,
4.93495
],
[
5.3632,
1.41032,
3.42572
],
[
-0.683226,
3.62966,
2.42439
],
[
4.14803,
6.52458,
0.531834
],
[
0.781912,
-1.7064,
5.13503
],
[
-1.14898,
6.07601,
1.42096
],
[
5.86883,
-0.971225,
4.77564
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_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_5901784560276739067964508
|
5901784560276739067964508086668726965749974864862781658639958545593109323648074938984785489348185354458885060690820111899679093867730235401062731247397597
| 2025-04-16T21:27:46
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,853.018386
|
[
[
0.63383718,
-0.87121571,
3.86385642
],
[
-2.16003527,
1.51372434,
-2.87971069
],
[
0.45112178,
-1.74840483,
-0.19758752
],
[
0.35238249,
-2.05200685,
3.163571
],
[
1.25819277,
-1.8596793,
-5.18659397
],
[
0.72322647,
1.9139356,
1.57840669
],
[
-0.44607251,
1.66458526,
1.04246871
],
[
-1.77925059,
-0.81564528,
0.14013408
],
[
1.10552819,
0.26884828,
-0.86899974
],
[
-0.77226814,
0.84986402,
-0.46327424
],
[
0.49103528,
0.12113427,
0.39422587
],
[
-0.16561904,
-0.68285831,
-0.6694529
],
[
0.03140177,
-1.10795319,
1.69861226
],
[
0.311844,
2.67254253,
-1.43711646
],
[
1.48137324,
1.7275339,
-0.44115705
],
[
1.19331851,
-2.67405503,
2.01003523
],
[
-0.43241267,
-3.08709116,
1.36932911
],
[
-0.53328762,
1.52843564,
0.07919281
],
[
-0.49538695,
3.57434899,
1.44786795
],
[
0.61922517,
-1.1482178,
-3.49231138
],
[
3.45057647,
0.77309583,
0.92321195
],
[
-3.80792603,
-4.11377724,
-0.63320649
],
[
-0.02995283,
-1.18938963,
-2.68155254
],
[
-1.24755342,
1.2428178,
1.35569885
],
[
-3.15210802,
-1.98709854,
-0.52967129
],
[
6.53161627,
2.99768751,
1.9902026
],
[
-1.86818863,
-0.22190344,
0.86622534
],
[
-1.74461787,
2.71074236,
-2.4424046
]
] |
[] | null | null | null | null | null | null | 7.457147
| 3.049727
| null |
CO_3243005867155025082294301
|
3243005867155025082294301672226496336386733316418639569450839856418212832182567854328793118504701750855465940240872741990801304843424659320370646963668580
|
9534656796248090780777049127742663976297158232659439451284463903260517130028566197729713720441084989166598840902767438681108061049131121464149446193505791
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
2.03466,
0.43403,
2.30193
],
[
2.53072,
4.52695,
2.82101
],
[
3.08819,
-0.402641,
4.13466
],
[
1.58424,
5.56911,
0.917389
],
[
2.30624,
0.452079,
3.62267
],
[
2.24456,
4.57234,
1.52723
],
[
1.80939,
1.53542,
4.42427
],
[
3.01944,
3.58085,
0.664386
],
[
2.50452,
-0.787619,
1.66045
],
[
2.08529,
5.63083,
3.54668
],
[
0.706344,
1.43111,
4.37398
],
[
4.02786,
3.9893,
0.879159
],
[
1.98103,
2.46811,
3.75328
],
[
2.91303,
2.48435,
1.18047
],
[
5.62669,
0.626819,
2.788
],
[
-1.3484,
4.29501,
2.56137
],
[
-0.425146,
2.12992,
1.21267
],
[
5.53727,
2.75315,
4.27887
],
[
6.23136,
0.927609,
1.60101
],
[
-1.51517,
3.9188,
3.90969
],
[
6.41748,
-0.233644,
0.68441
],
[
-1.87817,
5.07782,
4.74851
],
[
5.61052,
1.44806,
3.55674
],
[
-0.880974,
3.47583,
2.01021
],
[
3.97299,
6.70802,
0.397949
],
[
0.42055,
-1.59216,
5.03961
],
[
-1.23982,
6.03429,
1.06849
],
[
6.01588,
-1.29089,
4.1698
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_AIMS_PBE0_MBD"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_5914067207798354440970911
|
5914067207798354440970911626813594281723773742521051191228694218599324359702691059218247006414585296497758305288700219005625952353577896985848037645314067
| 2025-04-16T21:52:07
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,853.534083
|
[
[
1.25139795,
-0.36752475,
1.41047818
],
[
0.87265987,
-1.60949514,
2.31799806
],
[
-0.60066118,
0.36346945,
-0.84095317
],
[
-4.89049951,
-4.85139101,
-8.14626044
],
[
1.91784898,
2.90559865,
-1.69726481
],
[
-0.17920239,
-1.21125466,
2.69035084
],
[
-0.60208103,
2.22197821,
-0.65535978
],
[
-0.31760331,
-3.17280619,
-0.26507229
],
[
-0.94296078,
-3.95087092,
3.62929315
],
[
0.53981181,
2.51907915,
-2.10745158
],
[
-0.49138816,
-1.41504944,
-0.15470661
],
[
-0.5991053,
2.97822745,
2.80016519
],
[
-2.1572985,
2.42968108,
-1.47227985
],
[
0.76358724,
-0.19408527,
0.22948125
],
[
4.59504563,
-0.75532258,
-3.11391496
],
[
2.11168985,
0.61092351,
-0.56989461
],
[
0.84046421,
1.1105624,
-0.58598306
],
[
-0.08939054,
2.14804811,
0.27206338
],
[
-0.21535275,
-1.18939777,
0.02146539
],
[
-0.59029002,
0.65360435,
0.20045205
],
[
-1.68256676,
-1.20408191,
-1.80807461
],
[
-1.46763667,
-1.05449264,
-2.52717394
],
[
2.1128183,
0.03250819,
1.78328527
],
[
3.48321298,
3.09192029,
6.36828179
],
[
-0.35848436,
-0.70398905,
0.59529825
],
[
0.66091957,
-0.40815861,
-1.13849285
],
[
-2.69339322,
1.30868359,
2.66298135
],
[
-1.27154188,
-0.28636448,
0.1012884
]
] |
[] | null | null | null | null | null | null | 10.66839
| 3.061294
| null |
CO_1439744432064057885837459
|
1439744432064057885837459595287396945378495773422421466776550000660800869769819665369725983142765830012324225676761465140401612301760014878020716672052354
|
9022773068911072774532760705264668608224401392761727629654510139416454335953388650155459730467297905018398186575470503032338104902869404050121783318743634
|
[
[
5.464,
0,
0
],
[
0,
8.766,
0
],
[
-0.28717847196075935,
0,
4.995752648524772
]
] |
[
[
0.292787,
8.22808,
4.99688
],
[
4.87203,
0.428175,
-0.0898557
],
[
4.68114,
4.02632,
2.55816
],
[
0.298704,
5.15017,
2.31805
],
[
1.27451,
8.23742,
3.82786
],
[
3.92931,
0.318801,
1.11074
],
[
3.87571,
4.06023,
3.85947
],
[
1.2814,
4.80695,
1.16741
],
[
1.34055,
0.478221,
2.97866
],
[
3.9001,
8.04387,
1.85568
],
[
3.94508,
5.08547,
4.5557
],
[
1.28389,
3.78838,
0.394695
],
[
2.30511,
7.33751,
3.8747
],
[
3.04098,
1.27249,
1.28769
],
[
2.96242,
3.11318,
3.97127
],
[
2.11879,
5.77297,
1.1097
],
[
5.38278,
7.20654,
5.3001
],
[
-0.215304,
1.29085,
-0.542621
],
[
-0.189184,
3.14221,
2.4541
],
[
5.25701,
5.92183,
1.75158
],
[
1.3001,
8.63032,
0.873762
],
[
3.87953,
0.0648308,
4.26341
],
[
3.84144,
3.99108,
1.71405
],
[
0.645116,
5.59312,
3.06897
],
[
2.89335,
7.63642,
3.07319
],
[
2.44394,
1.10022,
2.12528
],
[
2.18806,
3.23523,
4.4517
],
[
2.9678,
5.64386,
0.539847
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_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_5911747851710126573880148
|
5911747851710126573880148894580414365234702091122675938612712468831930796003568569795951738899240317898234736708967175875712498278130490181270097723701402
| 2025-04-16T17:55:33
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,853.904279
|
[
[
0.17006636,
0.12552489,
2.94038647
],
[
0.43805667,
-0.01330946,
-5.06393182
],
[
0.21748326,
0.45061953,
0.79791509
],
[
0.96482299,
-2.42823306,
-3.05463151
],
[
-2.1919965,
2.22739987,
-2.87212176
],
[
-1.59186955,
-0.05317882,
6.98168816
],
[
1.00318247,
-3.82537246,
2.52511432
],
[
5.35288551,
0.32760601,
0.55048054
],
[
-0.25259087,
2.15901849,
1.86054796
],
[
0.16558958,
-1.52921808,
-0.722027
],
[
-0.38477016,
2.01728994,
-1.92444336
],
[
0.68741709,
-0.80490085,
1.65624897
],
[
-0.27278838,
0.20210982,
0.21752266
],
[
-4.85864891,
0.99920189,
-3.72003611
],
[
0.88769252,
-0.27765284,
0.86189714
],
[
0.764777,
-1.15902383,
-1.62769743
],
[
0.15924414,
-0.37406835,
0.5066728
],
[
0.92306938,
1.58512426,
-0.83182198
],
[
-0.00266092,
1.35076062,
-0.88987145
],
[
-2.14134455,
-1.79944389,
0.41828775
],
[
3.33082326,
1.41564552,
2.70199882
],
[
2.73408008,
-0.62402594,
3.36935118
],
[
-0.01535269,
0.32524108,
-0.94574559
],
[
0.19602336,
0.93358579,
0.82116228
],
[
-1.00103864,
-2.08697816,
-0.66485103
],
[
-2.23237781,
-0.90912285,
-0.5316846
],
[
-1.76820213,
-0.07390496,
-0.74908015
],
[
-1.28157256,
1.83930586,
-2.61133034
]
] |
[] | null | null | null | null | null | null | 7.161065
| 2.940754
| null |
CO_4086787023346543867551568
|
4086787023346543867551568873703905254195916272839936278111127519350460157034817963733382347755595871264166944186424971363735140677008848202698976997449890
|
11940606398292269953895948021218259918777206223708401426486376878792622573320521861349194887206606020877325714218506295902708775094616548766448527000489229
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
2.60913,
0.450187,
2.61759
],
[
2.00897,
4.52602,
2.57086
],
[
3.27255,
-0.608587,
4.46828
],
[
1.69184,
5.88398,
0.843808
],
[
2.85961,
0.444442,
3.85731
],
[
1.97431,
4.6766,
1.24815
],
[
2.58944,
1.69494,
4.69697
],
[
2.03147,
3.56082,
0.327754
],
[
2.84464,
-0.744608,
1.62944
],
[
1.91026,
5.78624,
3.75767
],
[
2.51887,
2.56416,
4.16666
],
[
1.92999,
2.57147,
0.67683
],
[
3.50114,
1.75872,
5.30247
],
[
1.33351,
3.53645,
-0.341603
],
[
5.37273,
0.662588,
2.58465
],
[
-1.17607,
4.06879,
2.7058
],
[
-0.619743,
2.16358,
1.19581
],
[
5.31642,
2.65601,
4.40742
],
[
6.09108,
0.976495,
1.54901
],
[
-1.40285,
3.82146,
3.92294
],
[
6.6133,
-0.198406,
0.744309
],
[
-1.77425,
5.05977,
4.69052
],
[
5.35884,
1.34587,
3.35791
],
[
-1.00113,
3.11011,
1.99017
],
[
4.27007,
6.27798,
0.84729
],
[
0.710577,
-1.39789,
4.88511
],
[
-0.886924,
6.47455,
1.44432
],
[
5.83039,
-1.42676,
4.27064
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_AIMS_PBE0_MBD"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_1139735945962641168813057
|
1139735945962641168813057791623260092830902885758408878647665651389844564186361900285379750969224606899181594387974868061322402042615668564974390582984819
| 2025-04-16T17:47:31
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,854.181769
|
[
[
0.33862522,
0.22341499,
1.31930347
],
[
1.00511873,
0.23536075,
0.41320232
],
[
0.01625107,
1.13221024,
-2.31210967
],
[
0.23407809,
-0.74836424,
2.24804995
],
[
2.20196446,
-4.65432726,
-1.11589877
],
[
-0.62638518,
0.78848313,
-1.43934025
],
[
-2.47962783,
1.54155043,
1.83673533
],
[
0.8153691,
-1.23717684,
1.15548598
],
[
0.3779171,
-0.86261237,
-0.93075271
],
[
-2.08103675,
0.9426837,
0.05983068
],
[
0.98632018,
-1.22863699,
-0.10023793
],
[
-0.73408884,
1.473772,
-0.1302188
],
[
1.09672256,
1.26497389,
-0.51918307
],
[
-1.4483635,
0.8980041,
-0.22177293
],
[
1.48800817,
0.30950781,
-0.90603059
],
[
0.51263834,
-0.4390494,
-0.37760846
],
[
0.02996983,
0.22891796,
0.73331846
],
[
-0.09968685,
1.5286941,
-0.38638858
],
[
-2.15534687,
-1.25616262,
0.08905356
],
[
0.68706576,
-0.52135692,
2.12220183
],
[
-2.28893586,
2.37447124,
-2.872648
],
[
-0.6758407,
1.60598622,
-2.18243355
],
[
-0.63417929,
0.10049343,
-0.46253086
],
[
-0.33765012,
0.83352128,
0.39379717
],
[
2.39229677,
0.5357685,
0.30525156
],
[
-1.08200613,
-1.01406746,
-0.45444685
],
[
1.30541234,
-3.11622982,
2.42083709
],
[
1.15539019,
-0.93982984,
1.31453362
]
] |
[] | null | null | null | null | null | null | 5.268457
| 2.103383
| null |
CO_1592868496882084837358455
|
1592868496882084837358455564316695999060049552940110085000602728885473606871652331298175974573683681786964280790748693862680436566214636147393352478361871
|
1913576061826286349664689065560820253104921818473378042940541646597855323593778715467236825964242434899484758322635723847523645105386380910617448086156803
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
2.09902,
0.304317,
2.28213
],
[
2.25275,
4.56591,
2.53845
],
[
2.88596,
-0.650627,
4.18976
],
[
1.91392,
5.76895,
0.674164
],
[
2.27555,
0.363754,
3.53461
],
[
2.43791,
4.72307,
1.31707
],
[
1.95247,
1.54502,
4.28234
],
[
3.19157,
3.71054,
0.416051
],
[
2.86429,
-0.616008,
1.40616
],
[
2.03652,
5.51073,
3.40918
],
[
0.850163,
1.83715,
4.32342
],
[
4.30943,
3.76427,
0.435417
],
[
2.19904,
2.33778,
3.62915
],
[
3.29497,
2.68632,
0.890883
],
[
5.7604,
0.83843,
2.97621
],
[
-1.45265,
4.04038,
2.72052
],
[
-0.262933,
2.27172,
1.44008
],
[
5.26958,
2.71638,
4.5075
],
[
6.3663,
1.1219,
1.83525
],
[
-1.70024,
3.85298,
3.95515
],
[
6.35291,
-0.0678058,
0.905666
],
[
-2.00455,
5.12703,
4.84014
],
[
5.71091,
1.61897,
3.67521
],
[
-0.872686,
3.15195,
2.15436
],
[
3.73814,
6.71861,
0.758987
],
[
0.446439,
-1.34633,
5.02311
],
[
-1.45967,
6.18106,
1.20247
],
[
5.72358,
-1.23676,
4.12646
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_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_5934804608180761110080141
|
5934804608180761110080141542525041534480922844650752311483705223486204805004764645811018921968908597006489594130514423298181200367857111458710484613688855
| 2025-04-16T20:58:52
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,853.938179
|
[
[
2.36438773,
-0.72304038,
2.35563326
],
[
-0.0469919,
2.46527554,
0.46956023
],
[
0.66685872,
-0.31368967,
0.98916157
],
[
-0.39803397,
-1.67671253,
0.26525174
],
[
-3.66926231,
0.17340505,
-2.23755147
],
[
0.37452894,
1.54613554,
1.30215221
],
[
2.96472603,
1.56904252,
-1.65715963
],
[
4.36937128,
4.20309327,
-3.52492144
],
[
-0.81626636,
1.80964395,
1.03705507
],
[
-0.18313333,
-1.7406976,
-1.39819291
],
[
0.17111013,
-0.77592934,
-0.24776459
],
[
-1.65649828,
0.11964801,
-0.54930903
],
[
-1.77116424,
-2.49325784,
1.65581341
],
[
-2.64993454,
-4.36456577,
1.80838377
],
[
-0.31818144,
0.04737897,
-1.71586553
],
[
-1.30972692,
-1.14837045,
-0.70909388
],
[
-0.2445123,
-0.9304315,
0.42095872
],
[
-0.19280838,
0.86945901,
0.77998274
],
[
-0.12864669,
-0.89988071,
0.76969409
],
[
1.0954285,
0.07211981,
-0.89309778
],
[
-0.30446257,
-0.36295331,
1.3564414
],
[
-6.00583629,
-2.26110306,
-0.13367069
],
[
0.84026336,
-0.08258968,
-0.10688898
],
[
1.17174859,
0.59007502,
0.32328082
],
[
2.46495061,
1.34236741,
0.4782496
],
[
4.36136191,
1.38996468,
1.04046887
],
[
-1.51019557,
2.27802786,
-2.65213268
],
[
0.36091929,
-0.70241484,
0.77356112
]
] |
[] | null | null | null | null | null | null | 7.013021
| 2.60534
| null |
CO_1043194410233581304926737
|
10431944102335813049267374346698868634920967765613857580840514326328246617051757364144731223510914692856073830257527329129749993937877319957639851568665900
|
11608509142080794849748407051712488046091707804897371252356074329748651594992896932606122036977020755672119379775371658562986480135911155794519846164411727
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
1.91657,
0.554667,
2.34931
],
[
2.26811,
4.58389,
2.86375
],
[
3.34984,
-0.0780221,
3.98673
],
[
2.0487,
5.94611,
1.08124
],
[
2.45427,
0.650134,
3.67503
],
[
2.25092,
4.81495,
1.55578
],
[
1.72223,
1.68569,
4.60333
],
[
2.61595,
3.57374,
0.840981
],
[
2.50787,
-0.192446,
1.85357
],
[
2.20299,
5.51093,
3.40468
],
[
0.710514,
1.99414,
4.32546
],
[
3.73812,
3.43277,
1.10052
],
[
2.38611,
2.68236,
4.17374
],
[
2.14701,
2.90571,
1.38184
],
[
5.87547,
0.566308,
2.82228
],
[
-0.642735,
3.99124,
2.8802
],
[
-0.601783,
1.93368,
1.05345
],
[
4.6484,
2.70935,
3.74607
],
[
6.23316,
0.807792,
1.52936
],
[
-1.57254,
3.74425,
3.81143
],
[
6.57515,
-0.512651,
0.749262
],
[
-1.6461,
4.88098,
4.76947
],
[
5.23404,
1.2597,
3.14529
],
[
-0.850474,
3.2723,
2.1882
],
[
4.05746,
6.02035,
0.471303
],
[
0.727112,
-1.86134,
5.04778
],
[
-1.19878,
5.7615,
1.57384
],
[
6.20658,
-1.32549,
4.19095
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_AIMS_PBE0_MBD"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_5918098507307943470636830
|
5918098507307943470636830572904194977595429988108325005851282954548238058172672791682596536584896884170063190782641387514173303505879809890123719062107284
| 2025-04-16T17:56:50
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,853.570807
|
[
[
0.1761838,
0.69406904,
-2.3428857
],
[
-0.2917412,
0.6781901,
0.42294388
],
[
-0.1248733,
-0.56184139,
2.85243797
],
[
1.16381619,
-1.26607044,
0.51800697
],
[
2.44617632,
0.13103132,
-2.02258679
],
[
2.1787009,
1.89625776,
-3.4377852
],
[
-0.33085398,
1.93898132,
3.37396916
],
[
-3.06805981,
-5.19636218,
-0.13468168
],
[
-2.25337988,
-0.23190363,
1.85897117
],
[
-0.15458801,
-1.29567747,
1.51213984
],
[
0.27208353,
-5.0518172,
-4.06205979
],
[
-0.50316536,
2.61104999,
2.15705826
],
[
1.22478754,
0.46121185,
0.91040714
],
[
-0.02845908,
-1.05970758,
1.91292915
],
[
2.25449129,
3.40286105,
-0.88690283
],
[
-0.36592471,
3.37198913,
2.13481065
],
[
0.2523487,
-0.90473629,
1.23679206
],
[
-0.39830406,
0.04883089,
0.34556188
],
[
-0.8241799,
0.2764443,
0.60626962
],
[
-0.87425686,
1.89425349,
-0.99937473
],
[
-0.16634875,
-0.83639076,
1.11998463
],
[
-0.69723181,
0.52304926,
-0.10883691
],
[
-0.87828223,
0.24944599,
-1.75619343
],
[
0.19408162,
-1.07273796,
-1.05587053
],
[
-3.11983584,
-0.14697905,
0.27607881
],
[
0.44672464,
-0.42434272,
-1.15334132
],
[
0.88794347,
0.4941545,
-0.44344747
],
[
2.58214679,
-0.62325331,
-2.83439479
]
] |
[] | null | null | null | null | null | null | 6.488083
| 2.610575
| null |
CO_1334950664137946254030962
|
13349506641379462540309624509574372413365450231290215184634132683038785001518720882283377281640562980214633111663094933495241868736631148912867574677244988
|
957320452586015937967553394204043449892295791618054380464559248902030091499543929612560839105643714574494082203079443062798286333293405596742726880983996
|
[
[
5.464,
0,
0
],
[
0,
8.766,
0
],
[
-0.28717847196075935,
0,
4.995752648524772
]
] |
[
[
0.322819,
8.25116,
4.91952
],
[
4.96301,
0.496804,
-0.0222268
],
[
4.6976,
3.876,
2.42503
],
[
0.361612,
4.87229,
2.57661
],
[
1.33478,
8.47184,
3.77934
],
[
3.92175,
0.456304,
1.17503
],
[
3.6574,
3.90615,
3.6504
],
[
1.38314,
4.78071,
1.40961
],
[
1.59581,
0.629001,
3.00955
],
[
3.98204,
8.35502,
1.98283
],
[
3.62234,
4.95737,
4.45861
],
[
1.45367,
3.74879,
0.663661
],
[
2.13934,
7.38636,
3.64661
],
[
3.11959,
1.51667,
1.10492
],
[
2.80909,
2.80196,
3.81002
],
[
2.11935,
5.76956,
1.34066
],
[
5.34433,
7.34231,
4.51711
],
[
-0.063352,
1.49714,
-0.129314
],
[
-0.305758,
2.9075,
2.14044
],
[
5.51382,
5.83494,
2.84911
],
[
1.29765,
8.2479,
0.739831
],
[
4.1691,
0.314477,
4.03935
],
[
4.0715,
4.18127,
1.65069
],
[
0.882057,
4.80728,
3.57372
],
[
3.08018,
7.62396,
3.22612
],
[
2.5902,
1.5833,
1.96977
],
[
2.13368,
2.95955,
4.5444
],
[
2.85758,
5.69593,
0.804346
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_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_1147521446072604043318763
|
11475214460726040433187631041644172268050840707155464554239493599883289220848270075804928167761282976174849519135912500261707589276478364301212285696955916
| 2025-04-16T20:22:27
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,853.99704
|
[
[
1.20339324,
-4.37172944,
1.42588872
],
[
-2.76363528,
-6.06490023,
-0.78632106
],
[
-0.32771078,
1.06305626,
3.62808468
],
[
1.15588259,
1.16575604,
-0.24760651
],
[
0.60559849,
1.11388057,
-1.56598609
],
[
-3.5583926,
1.57727372,
3.08765447
],
[
-0.18774983,
0.70959701,
2.12293407
],
[
0.94562853,
0.60377758,
-1.77769626
],
[
-1.26089865,
-0.21150829,
1.58952934
],
[
1.65563961,
-0.5958574,
-1.37344167
],
[
-0.42402216,
-2.62266546,
-2.67108773
],
[
-0.51853176,
0.67574725,
1.22224041
],
[
2.57766051,
0.12910345,
-1.95924415
],
[
1.455087,
-1.47460033,
-1.60080901
],
[
3.23098223,
1.48494606,
-2.55948541
],
[
-1.18597182,
-0.51235191,
2.14636449
],
[
1.82645747,
2.85355146,
0.58671685
],
[
2.78378751,
5.73288091,
-0.35860094
],
[
0.40216131,
-0.45418772,
-0.42137536
],
[
0.70251247,
-0.29795314,
-0.16064045
],
[
-1.10124821,
0.38594521,
-2.17198592
],
[
-0.37315907,
0.68886652,
0.17890781
],
[
-1.27961036,
-0.82466662,
-1.87177484
],
[
-0.71673138,
-0.76719865,
-0.93968511
],
[
-3.0423056,
0.51797408,
2.39527427
],
[
0.58851348,
0.09632905,
-0.05639562
],
[
-1.495726,
0.71814229,
1.64400744
],
[
-0.89761094,
-1.31920826,
0.49453358
]
] |
[] | null | null | null | null | null | null | 6.71111
| 2.7667
| null |
CO_9034797809237323233142834
|
9034797809237323233142834499998493453059410677163181087696230461402845303174116409928028960390675984945831160965424590769506631104389595750486370740628764
|
9764434427695083306553422722937746102745997009430555747761697771862616067072591779151001671170008916889817053622208175010453798771895857454436035844437275
|
[
[
5.464,
0,
0
],
[
0,
8.766,
0
],
[
-0.28717847196075935,
0,
4.995752648524772
]
] |
[
[
-0.158906,
8.19804,
4.96168
],
[
4.68766,
0.596986,
0.156427
],
[
5.13661,
3.75728,
2.47682
],
[
0.595894,
4.93224,
2.34507
],
[
0.894294,
8.2745,
3.8556
],
[
3.81286,
0.475031,
1.31841
],
[
4.11281,
4.02785,
3.62782
],
[
1.58591,
4.76054,
1.17447
],
[
1.05679,
0.433263,
3.04071
],
[
3.58171,
8.284,
2.05548
],
[
4.18094,
5.03308,
4.4061
],
[
1.66352,
3.75109,
0.483389
],
[
1.68418,
7.2319,
3.75872
],
[
3.01709,
1.57483,
1.59688
],
[
3.23902,
3.01025,
3.8709
],
[
2.34777,
5.8528,
0.867494
],
[
4.67944,
7.13949,
4.73965
],
[
-0.284849,
1.40552,
-0.00799908
],
[
0.11837,
2.83584,
2.82367
],
[
5.39866,
5.80862,
2.15165
],
[
0.723526,
7.95921,
0.968554
],
[
3.73702,
0.46567,
4.28597
],
[
4.64177,
3.67544,
1.57705
],
[
1.17304,
5.25211,
3.25942
],
[
2.50189,
7.35789,
2.96348
],
[
2.2707,
1.23992,
2.16313
],
[
2.66677,
3.23155,
4.58824
],
[
3.08467,
5.84036,
0.197834
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_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_1152515197917333731541013
|
11525151979173337315410136466146377970732762742815721513217865348426561949549477485566922743342915587081166585276241140672308902906690574301510393897493794
| 2025-04-16T16:28:54
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,853.178371
|
[
[
0.3479003,
0.4466197,
4.10389942
],
[
-0.04528558,
-0.5010595,
0.62133339
],
[
-0.05290127,
-2.39224972,
-1.53295921
],
[
0.1211787,
-1.72832973,
-1.58270138
],
[
-1.60469199,
2.79341653,
-4.11012557
],
[
-0.09875063,
1.4361247,
0.57343103
],
[
1.22002544,
-3.31796526,
4.21400269
],
[
1.61986899,
0.32347653,
-0.7488039
],
[
0.07602917,
-0.65078625,
0.38692771
],
[
0.55917364,
0.69179715,
1.43359375
],
[
0.1304707,
1.82169016,
-1.84639893
],
[
-0.23159289,
1.11226556,
-0.48321511
],
[
-2.9262274,
-0.09911369,
-1.66552405
],
[
0.4420614,
-0.1567515,
0.76512553
],
[
2.90152121,
3.23696918,
0.23473936
],
[
-0.44170054,
-1.93741619,
-0.04905184
],
[
0.53198964,
-2.48085131,
0.89943004
],
[
0.64226898,
1.77437248,
-2.14157997
],
[
-2.60737059,
1.74568156,
1.05435678
],
[
-0.15106815,
-1.31431062,
-0.1713874
],
[
1.68855734,
-3.05732203,
0.88465467
],
[
-8.46460362,
-5.35931749,
0.28197525
],
[
-0.62237744,
-2.45643533,
-0.90354257
],
[
0.34798104,
1.24408874,
0.69098507
],
[
0.72656561,
0.9395767,
-0.61685666
],
[
9.12914553,
6.25204722,
1.40717946
],
[
-2.10100585,
2.80268855,
-1.77055307
],
[
-1.13716175,
-1.16890614,
0.07106552
]
] |
[] | null | null | null | null | null | null | 11.153903
| 3.111572
| null |
CO_8325969163668272637309247
|
8325969163668272637309247515750609432525717746995108874651490301103020945970013540794410551337004491611475275607351858217976453918411057765463198362948170
|
8851919560974160982561346987648083392455134283735111171733907220944836720250424103777574342648026003080039695224805687547875511114754731534339937617503391
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
2.55386,
0.429801,
2.61219
],
[
1.99302,
4.5032,
2.52644
],
[
3.24092,
-0.6182,
4.48654
],
[
1.75987,
5.91236,
0.865594
],
[
2.82159,
0.413849,
3.88678
],
[
1.89182,
4.6675,
1.3182
],
[
2.60372,
1.67391,
4.71376
],
[
1.97294,
3.50287,
0.343966
],
[
3.03707,
-0.4278,
1.58618
],
[
1.74815,
5.68003,
3.71238
],
[
2.36104,
2.54371,
4.22467
],
[
2.0451,
2.53431,
0.908857
],
[
3.62176,
1.77356,
5.39862
],
[
1.12649,
3.54329,
-0.377495
],
[
5.31996,
0.675576,
2.55026
],
[
-1.03546,
4.10094,
2.70878
],
[
-0.621021,
2.18869,
1.13694
],
[
5.30054,
2.68269,
4.4252
],
[
6.15644,
0.978253,
1.50805
],
[
-1.43578,
3.8413,
3.92318
],
[
6.64273,
-0.19646,
0.777754
],
[
-1.79215,
5.05221,
4.67983
],
[
5.36536,
1.61403,
3.21663
],
[
-0.953813,
3.1782,
2.04737
],
[
4.29761,
6.12361,
0.815098
],
[
0.353967,
-1.3836,
4.73319
],
[
-0.914472,
6.07809,
1.46716
],
[
6.01933,
-1.2491,
4.04197
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_AIMS_PBE0_MBD"
] | null |
data/MD/5093/MD_1046969479879272181585093.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x3x4"}, "hash": "10469694798792721815850932794003498174425604247899163843118331807913113556108621387441184517636884742287187980717105464774079839022277376182646301258882797", "id": "MD_1046969479879272181585093"}
|
PO_1155316192020374574146814
|
11553161920203745741468144957608235897966829636430284214740324530349106159120604276998991205965106286485132812161105801569361347698219426177387719517656350
| 2025-04-16T22:03:29
|
DS_vbjvssevrff5_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -24,854.211611
|
[
[
-0.44019818,
0.71285763,
-0.73396427
],
[
0.07832264,
-0.68916099,
-5.67721122
],
[
-0.8219885,
-0.6610852,
0.09951972
],
[
1.19050192,
-2.76070877,
1.52208713
],
[
1.87526227,
-3.59937943,
0.57866231
],
[
-0.92691306,
1.89904014,
2.95310631
],
[
2.88249128,
0.33539262,
-0.22137013
],
[
1.18615483,
-0.4002977,
4.46251481
],
[
-0.29771658,
1.03194693,
0.83125272
],
[
-0.38751491,
3.51005037,
-0.49805457
],
[
-1.70017752,
1.39539925,
-1.17607128
],
[
-1.75086083,
0.40055815,
-1.16860536
],
[
-0.97286407,
-1.24606491,
-0.71593631
],
[
0.18736757,
-0.10584916,
-0.00942804
],
[
2.31935472,
-2.90817973,
-3.58558108
],
[
-1.99978923,
3.60568099,
4.13149329
],
[
0.41526745,
-0.77800399,
-1.06358616
],
[
-0.48560126,
0.07921001,
-0.85243576
],
[
-1.00081186,
-0.49275173,
1.88371079
],
[
1.87179348,
0.54603274,
2.11684212
],
[
1.28677981,
-0.23609078,
1.52624991
],
[
2.00141876,
-1.09558389,
1.52833177
],
[
-0.86337996,
2.82759736,
1.3540897
],
[
0.60987384,
-4.03965641,
-2.81778783
],
[
-1.12459462,
-0.76697366,
-0.1994055
],
[
-1.36747569,
-0.40561038,
-1.49802285
],
[
-0.98435994,
1.24162412,
-1.21589767
],
[
-0.78034237,
2.60000642,
-1.55450255
]
] |
[] | null | null | null | null | null | null | 5.836894
| 2.786727
| null |
CO_1094152923347508746882502
|
10941529233475087468825026701482839013361429611508096822730443757054608373946019526818921491668753809469401542987187565540088901137148734091888195640583999
|
1670705403885448864699438212076625269708347494585313850129639589854740357157607909924132565687402081916088124187864809060314848953931261628673815089419195
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
2.28174,
0.463681,
2.3757
],
[
2.08044,
4.48208,
2.68573
],
[
3.19408,
-0.483004,
4.15796
],
[
1.59065,
5.55539,
0.643547
],
[
2.53291,
0.545378,
3.55796
],
[
2.03228,
4.47173,
1.36481
],
[
2.15383,
1.68217,
4.44267
],
[
2.38167,
3.30867,
0.442677
],
[
2.803,
-0.814011,
1.28095
],
[
1.80885,
5.49617,
3.69805
],
[
1.47342,
2.22687,
3.89772
],
[
3.24014,
2.78736,
1.04161
],
[
3.03485,
2.39255,
4.63654
],
[
1.48595,
2.67878,
0.444563
],
[
5.62989,
0.55393,
2.94829
],
[
-0.857055,
4.43586,
2.74362
],
[
-0.472097,
2.15925,
1.5926
],
[
5.02991,
2.89192,
4.09962
],
[
6.25724,
0.972853,
1.7847
],
[
-1.55698,
4.03648,
3.82429
],
[
6.60273,
-0.237124,
0.897812
],
[
-1.67078,
5.09692,
4.93794
],
[
5.23232,
1.25065,
3.39623
],
[
-0.748689,
3.74463,
2.17983
],
[
4.15975,
6.46842,
0.625711
],
[
0.833724,
-1.62864,
5.35853
],
[
-1.23861,
6.03329,
1.58604
],
[
6.15832,
-1.13168,
4.60475
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_AIMS_PBE0_MBD"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Kapil, V., and Engel, E. A. DFT polymorphs PNAS 2022 PBE0 MBD succinic acid test. ColabFit, 2023. https://doi.org/10.60732/cfea7523
Cite this dataset
Kapil, V., and Engel, E. A. DFT polymorphs PNAS 2022 PBE0 MBD succinic acid test. ColabFit, 2023. https://doi.org/10.60732/cfea7523This 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_vbjvssevrff5_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 succinic acid test
Description
Succinic acid test 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
5600
Elements included
C, H, O
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
- 18
Size of downloaded dataset files:
365 kB
Size of the auto-converted Parquet files:
365 kB
Number of rows:
201