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_1002426329115662685235301
|
10024263291156626852353016083785218153634653175508181579208132266434110555228839708245813089612741234192417851123722092896555479332697239634948493148962234
| 2025-04-16T20:03:40
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.75305
|
[
[
1.1743129428592347,
1.0289911578675666,
-1.1362089047617834
],
[
-2.1658158329047383,
-3.129890927233117,
-0.805258400202846
],
[
0.7751203479919337,
1.287792466356697,
0.5972884943059908
],
[
-1.4929914060143041,
-0.869229126277001,
0.017172878970297324
],
[
1.519660329913169,
-0.5172426949158858,
-1.15276531963103
],
[
-0.9311660758782183,
-0.7109501470398357,
1.8612220306965817
],
[
1.1027404893713055,
1.1145788897361675,
-1.7647499087489318
],
[
1.529170077898569,
0.9975391733084662,
0.6093437151903558
],
[
-2.189670426460455,
-0.5755717510725739,
1.0910148356765852
],
[
0.9109800855124922,
0.23191990048115269,
0.0920034510406936
],
[
0.7339938318526111,
1.016606369793557,
0.043548834983209744
],
[
-0.19748229736849654,
-0.08078298915641512,
0.5152522825468487
],
[
0.41177425597301903,
0.4143392427187392,
-0.09223371443240576
],
[
0.2073033996199029,
1.708112052644367,
0.7468079245552364
],
[
-1.1528563842492212,
-1.5415028290478976,
-0.6447765244875305
],
[
1.526754697311306,
0.558551340291591,
-0.7415695408040447
],
[
-0.32242382080896376,
-1.2829486959510008,
0.7488763923112948
],
[
0.438228961198615,
1.0334923518524481,
1.8860696622316215
],
[
-0.20036687755996402,
-0.9138030886764209,
1.5101072178238684
],
[
-0.7673061364690469,
0.2668592262759386,
-1.311187400411067
],
[
-1.7595462162808604,
-0.10857157421799327,
2.593286159925616
],
[
-0.19722124546301498,
-0.7565952028056002,
-1.0434530865184144
],
[
0.5644531948324617,
1.0362806637332564,
-1.3920441085441133
],
[
0.6748625397737621,
-0.38741880701725084,
-1.201458871901006
],
[
-0.6973771825189502,
-0.7740319089840287,
-0.15704223499392034
],
[
-0.14443325450274483,
-0.38681517869095466,
-1.232086938485995
],
[
0.47825402909886255,
0.49977129745433685,
-0.07655975907753633
],
[
-0.3032391076023023,
-0.1210669407569492,
0.21998826729290444
],
[
-0.10576374849042984,
0.5832818887460992,
0.20020166032410278
],
[
0.6261863331453463,
0.42072460701810155,
0.12211678571238256
],
[
-0.690425916663685,
-2.186170943275677,
-0.05235478356230322
],
[
1.429241836870042,
-0.8368187950216978,
2.6784836148591116
],
[
-1.1619411640163952,
0.31647209754860733,
-1.9022184545242025
],
[
0.42677997048678035,
4.699758216642393,
-1.0303701363716056
],
[
-0.5317479876706344,
-1.7557041566752678,
0.4960289752877157
],
[
0.8646585497258785,
2.311189654821087,
-0.8871688560606764
],
[
0.46374439993372407,
-0.4221404450104559,
0.4504576384985823
],
[
0.3442307613784941,
-2.2171936232061613,
1.2420563459727412
],
[
0.19192475381259652,
-0.38955665733955014,
0.3807138492721412
],
[
0.0002781798592402275,
1.5833708713639205,
-0.6611681557619549
],
[
0.05712223314513443,
0.03692102197893918,
0.3722773628582808
],
[
-0.3713541410862371,
0.44633371221763585,
-1.0715833807187294
],
[
-0.4087673890085519,
-0.15231251218148265,
-0.5734816012645653
],
[
-0.4264217829885614,
-0.9497389215788424,
0.18306156461635426
],
[
-0.06692729067809756,
-0.6396031868921898,
0.3941623588148322
],
[
-0.5812828035562819,
2.66739974990212,
0.376685757660815
],
[
0.442183767474349,
-2.513426826182284,
-2.0694347755752798
],
[
-1.0279590921947326,
-0.7004213426127718,
-1.448170268222651
],
[
0.6127868250400629,
-1.0853167924240472,
0.07738411069268661
],
[
1.2832695903198652,
0.9695042801367327,
0.7311708286886823
],
[
-1.433031859550954,
-0.8199371493731968,
-1.4524459688672495
],
[
0.18847427206522635,
1.2334312257069133,
-0.1505046626898669
],
[
0.751391510337529,
0.7103517224060076,
2.316297946260577
],
[
-2.3897567382681815,
-1.2768300208906271,
0.7067004648575778
],
[
0.0826099188537471,
0.04387883581389326,
0.3274614287590957
],
[
-0.26406571070266244,
0.5891143607207291,
0.6558777350860825
],
[
0.538382695567425,
-0.7674275559599684,
0.17036108586594856
],
[
1.233552645197835,
0.7288074850261,
-0.7899248530635963
],
[
-0.154459468965601,
0.3899391287359534,
-0.08713973314720308
],
[
0.5513789175064329,
-0.05628400501673597,
0.5138646312220296
]
] |
[] | null | null | null | null | null | null | 4.830272
| 1.672372
| null |
CO_3595187246041741738926583
|
3595187246041741738926583696384120517181138320179905195565212840478295390624935218040667163365971683365829785972007728474871313741107413526461681716867493
|
4120032552111426502087051983258870279532535182374523675774794168364424853125688809308856390888968796688426791109793318917425981881044825048296529217964463
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.96373,
-3.12429,
-7.04865
],
[
-6.51165,
-3.56926,
-5.93564
],
[
-7.29102,
-4.73164,
-5.85455
],
[
-7.44284,
-5.31436,
-7.02501
],
[
-6.95751,
-4.89969,
-8.25919
],
[
-6.06105,
-3.77908,
-8.26676
],
[
-8.2214,
-6.47557,
-7.3084
],
[
-8.08867,
-6.70029,
-8.69142
],
[
-7.21233,
-5.83296,
-9.28127
],
[
-5.34632,
-3.43007,
-9.35749
],
[
-6.49304,
-3.13715,
-4.94979
],
[
-8.81517,
-7.00623,
-6.70054
],
[
-8.61088,
-7.56024,
-9.13546
],
[
-5.28693,
-4.24019,
-10.0401
],
[
-4.61109,
-2.63534,
-9.22525
],
[
-3.49847,
-1.03129,
-6.83684
],
[
-2.98156,
-0.786446,
-5.57929
],
[
-1.81761,
-0.0350768,
-5.64545
],
[
-1.30203,
0.550569,
-6.78222
],
[
-1.68271,
0.132266,
-7.99264
],
[
-2.82755,
-0.742145,
-8.09408
],
[
-3.40839,
-1.06184,
-9.11842
],
[
-3.45059,
-1.25696,
-4.5197
],
[
-1.43688,
0.805324,
-9.2898
],
[
-4.40429,
-1.47107,
-6.87248
],
[
-1.48156,
0.297211,
-4.69334
],
[
-0.567382,
1.30177,
-6.57573
],
[
-0.597971,
0.374077,
-9.882
],
[
-1.17961,
1.85118,
-9.19935
],
[
-2.359,
0.644184,
-9.89718
],
[
-1.32752,
4.79356,
-3.64717
],
[
-1.88641,
4.22593,
-4.77943
],
[
-2.01989,
4.81498,
-5.90614
],
[
-1.81258,
6.10544,
-5.77367
],
[
-1.28888,
6.91535,
-4.73064
],
[
-0.97515,
6.05482,
-3.57833
],
[
-2.07049,
7.08844,
-6.76415
],
[
-1.68861,
8.35996,
-6.31116
],
[
-1.22885,
8.25728,
-5.06695
],
[
-0.208289,
6.53233,
-2.5686
],
[
-2.10212,
3.1545,
-4.74921
],
[
-2.32345,
6.71489,
-7.65379
],
[
-1.65825,
9.31453,
-6.81518
],
[
0.124529,
7.50957,
-2.67367
],
[
0.0656817,
6.02545,
-1.74218
],
[
0.235759,
2.92753,
-2.03473
],
[
0.114429,
1.65748,
-2.3735
],
[
0.752648,
0.805781,
-1.44373
],
[
1.44643,
1.29529,
-0.38579
],
[
1.67809,
2.58586,
-0.150748
],
[
0.845168,
3.495,
-0.845246
],
[
0.504488,
4.59381,
-0.449586
],
[
-0.382552,
1.22948,
-3.46887
],
[
2.623,
3.1785,
0.882226
],
[
-0.342322,
3.58963,
-2.63533
],
[
0.879791,
-0.158378,
-1.79704
],
[
1.79519,
0.579793,
0.328807
],
[
3.38729,
3.73364,
0.42007
],
[
3.04321,
2.39751,
1.54376
],
[
1.96483,
3.89661,
1.40105
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_12521"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1002451247062044121209521
|
10024512470620441212095214405256112670641960648441661591508099621097628911014113180041874891420942838368612702204321460882681415997727549921756120453459807
| 2025-04-16T18:39:28
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.677269
|
[
[
2.2675697027074806,
0.9775223029479525,
1.0375902596710542
],
[
-2.3575588911219914,
-0.5256076305583103,
0.8634400184062719
],
[
0.23597531147793616,
0.2978836407705791,
1.307609861839268
],
[
-0.0228435161091701,
-1.4919810223934205,
-3.3386153685378424
],
[
-0.6653267733260216,
-0.4820397153693843,
1.5474610569238392
],
[
-1.0594024039330525,
-0.7053258227639289,
-0.5704200955291834
],
[
2.6878676069432,
2.6346858699195126,
2.1868474232965265
],
[
0.2537506913078283,
-1.8621760409823944,
-2.819195795606147
],
[
-0.3480897329846078,
1.7966615528093783,
1.049263876441094
],
[
1.9123656548369412,
0.5131187686349394,
-2.411304361496387
],
[
0.8455132978537667,
0.19496501113706716,
-0.7746867069529277
],
[
-0.6795024988911256,
0.03140627879358904,
0.4707216842513295
],
[
-1.1182605021573278,
-0.8827673995147662,
-0.6662894564326148
],
[
0.5906754684611504,
-0.1418947198604041,
1.8251604418928482
],
[
-2.4906866900968123,
-0.2502247560196711,
0.4532676324313407
],
[
0.8714406955759313,
1.0101798095954895,
-2.252713160711137
],
[
1.2533353493972856,
1.0894277094738234,
0.7206246786200581
],
[
-1.3664202595492527,
1.0223130858668752,
0.9101128034344804
],
[
-0.22218422551443046,
-2.4570187998283926,
-3.1661042904005026
],
[
-1.0280414839921435,
-0.1506117720265014,
2.607062935734835
],
[
0.8070580105147206,
-0.5717947376228322,
-0.9317211364081459
],
[
-0.2594734520995896,
0.22753405501264667,
0.8094777275123738
],
[
-0.6080688105356784,
-0.2725663759902957,
-0.10323171846367421
],
[
-0.039335405191812514,
-1.0529324796310842,
0.5389247468661825
],
[
-0.14446968035002133,
0.24841126919454828,
0.3212135286690982
],
[
0.416225147597376,
-0.9415691244039707,
-0.1389190750507454
],
[
0.2981390553425536,
0.2646654362596076,
0.8190611944744048
],
[
0.6884745319881583,
0.5076548915434648,
-0.47094284118122254
],
[
-0.7969671835370524,
0.31158149391069845,
-0.588810811993425
],
[
-0.030106569871480453,
0.49808009740221376,
0.5839973964604591
],
[
-1.0531666457921471,
-1.952403731968359,
0.8733400433267773
],
[
1.0064461602496482,
1.9942717742843814,
-2.948472862154595
],
[
-0.4739696556334839,
-0.1629250093290748,
2.6079952639686974
],
[
2.4703619345986043,
0.7093803664786343,
0.43897916019609523
],
[
-0.29497434303988823,
-0.8671649949313327,
1.7922384142115177
],
[
0.5413314546326654,
0.9502809728775999,
-1.9547150387062606
],
[
-1.1669150267337935,
0.45431270733534496,
1.2508375770126114
],
[
0.7431566670068063,
0.5636813137830312,
-0.3263057753901449
],
[
-1.4115232640162596,
-1.0899177238479,
-1.3725649530719668
],
[
0.5402343428039804,
1.0753300392957406,
1.2179589134351816
],
[
-0.6840167021071774,
-1.0381583294321521,
-0.47177543197611393
],
[
0.039265805805052054,
0.027564132459788677,
-0.1911615455839461
],
[
0.11821791913068024,
-0.7262056387920645,
-0.3552257299224895
],
[
-0.11837056077641032,
-0.2792570235811182,
-0.39447284579876035
],
[
-0.16342586472912665,
0.09759221675140206,
-0.19130291256266202
],
[
-1.5040535889193454,
1.1484289092409703,
-3.5838784037892073
],
[
-0.01972819552084758,
1.2863527781071973,
1.2912962859518649
],
[
-0.5557283371276623,
-3.719118034623987,
-0.7017222657297896
],
[
0.20106590691484158,
0.1668485934500005,
-0.30985300072922084
],
[
-0.33235810337155064,
1.310164007559013,
0.5305901660964885
],
[
1.1988440164358003,
0.8299022204495532,
4.337364400345136
],
[
0.0441741453614563,
-1.5530593627374059,
-0.6891770304713479
],
[
-0.2507451252664782,
0.46465504611563646,
-0.6612375383281958
],
[
0.06369970042477642,
0.1797138557952285,
-1.4574328408158177
],
[
0.5881820324868664,
-0.7719807868695306,
0.858630939283696
],
[
1.0470132794486533,
1.3246866459553217,
0.7430439203366649
],
[
-0.08368274678424778,
-0.5658278369261105,
0.4395038658532924
],
[
0.8979708543423143,
-0.03254619099282393,
-0.359284610047585
],
[
-0.37010655581701707,
0.7386381273803645,
-0.5929000469912509
],
[
-0.9088639172421433,
-0.400803137686169,
0.3607680960420243
]
] |
[] | null | null | null | null | null | null | 4.575882
| 1.8223
| null |
CO_4879843960274452765542074
|
4879843960274452765542074683338527198610295315496753520388211965554823675404372751769057597880836616557722724738385173498986858039230860061923080599583526
|
6678062072582131072468611876351261166881069164000366618110675505215818200483424936039619181630416842501902092726560301665782566203142987466185493709011835
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.38967,
-3.64715,
-7.09331
],
[
-6.19837,
-3.57033,
-6.06845
],
[
-7.51501,
-3.93893,
-6.08094
],
[
-7.89248,
-4.42461,
-7.21872
],
[
-7.06303,
-4.54496,
-8.43353
],
[
-5.73011,
-4.08252,
-8.29325
],
[
-9.11501,
-5.12136,
-7.63463
],
[
-8.88022,
-5.45672,
-8.87785
],
[
-7.6847,
-5.30104,
-9.42771
],
[
-4.84288,
-4.20148,
-9.29673
],
[
-5.94511,
-3.26741,
-5.0343
],
[
-9.8669,
-5.43751,
-7.06421
],
[
-9.65185,
-5.8762,
-9.45437
],
[
-5.23822,
-4.24738,
-10.2835
],
[
-3.81148,
-3.85212,
-9.2639
],
[
-3.24524,
-1.71006,
-6.5151
],
[
-2.94173,
-1.08061,
-5.359
],
[
-2.29941,
0.211177,
-5.55009
],
[
-1.99165,
0.842171,
-6.70528
],
[
-2.04633,
0.0969484,
-7.91412
],
[
-2.7657,
-1.19965,
-7.80486
],
[
-2.88997,
-1.92285,
-8.81626
],
[
-3.04605,
-1.48627,
-4.20986
],
[
-1.46668,
0.599407,
-9.199
],
[
-3.74096,
-2.6228,
-6.6153
],
[
-2.41331,
0.852458,
-4.74747
],
[
-1.71545,
1.88509,
-6.79699
],
[
-0.979759,
1.51324,
-8.89779
],
[
-2.21462,
0.805999,
-9.93722
],
[
-0.806068,
-0.149143,
-9.70358
],
[
-0.935373,
4.93634,
-3.65567
],
[
-1.71305,
4.45181,
-4.60831
],
[
-1.97748,
5.08513,
-5.85659
],
[
-1.69705,
6.40218,
-5.71667
],
[
-0.912452,
7.02546,
-4.66333
],
[
-0.514013,
6.18296,
-3.56414
],
[
-1.72307,
7.46408,
-6.64957
],
[
-1.34136,
8.61968,
-5.92913
],
[
-0.718493,
8.39516,
-4.7759
],
[
0.424081,
6.40015,
-2.64651
],
[
-1.88614,
3.41412,
-4.46259
],
[
-2.41807,
7.50221,
-7.38757
],
[
-1.52521,
9.65673,
-6.26441
],
[
0.686382,
7.35276,
-2.38335
],
[
0.608685,
5.6708,
-1.91793
],
[
0.167018,
2.83763,
-2.16673
],
[
0.0000919687,
1.57251,
-2.7271
],
[
0.463503,
0.631577,
-1.88705
],
[
1.041,
0.802985,
-0.658085
],
[
1.2941,
2.02173,
-0.153185
],
[
0.83612,
3.18434,
-1.08055
],
[
0.949111,
4.39844,
-0.713946
],
[
-0.575201,
1.29795,
-3.76413
],
[
1.6473,
2.17668,
1.36961
],
[
-0.289491,
3.69481,
-2.78397
],
[
0.0923956,
-0.318315,
-2.20594
],
[
1.34187,
-0.103816,
-0.173953
],
[
2.30823,
3.01243,
1.58535
],
[
1.99911,
1.23383,
1.87146
],
[
0.775618,
2.59696,
1.852
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_12945"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1002639354786762554823539
|
10026393547867625548235391334735543926059905810368576857686375357460945554898577251387708807713992959087463088573768008196348644426263254107834397795931588
| 2025-04-16T21:21:56
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.132765
|
[
[
0.9866808016917578,
0.7691230924224817,
-0.3147110812892043
],
[
-0.32398319398522907,
-0.5942053065186587,
-0.7924616531417809
],
[
-0.20157370057151752,
-1.624848636744838,
-0.39202060572318187
],
[
0.8201236150199693,
2.347749930819677,
0.8072184576991527
],
[
0.9536850550337964,
0.6002676082439616,
0.21078900629143257
],
[
-1.5560384766753765,
-1.1923480736714915,
-1.167608852396203
],
[
-0.8077171448940096,
-0.017653873610762708,
1.053006198607715
],
[
0.12990974882435818,
1.145523514279631,
-0.677186855742834
],
[
-0.7158849820637234,
-0.9309839466418359,
0.25049274618177675
],
[
0.007127540937621006,
-2.332659222662271,
0.5928696921185205
],
[
-0.04733625581788756,
-0.29361271017740964,
0.79020671973895
],
[
0.2733356551934923,
0.20943257712142205,
-0.7192717185783597
],
[
0.1531143144626046,
-1.2994313918436162,
0.24489357308613216
],
[
-0.23784517163812974,
1.6128931532994444,
0.9865680550216164
],
[
0.3748648989380292,
1.689760363873636,
-0.48925550225844305
],
[
-0.04347685057073476,
-0.07227798745839176,
0.7194321657627918
],
[
0.06043958709352981,
0.9827693595199243,
0.8426382577651573
],
[
-0.3388085138267639,
1.393193257297479,
-1.4371904771150208
],
[
0.24590785947636704,
-0.972292592017541,
-0.773537558199562
],
[
-0.26061219346801917,
4.720226073683473,
-0.12441985327054306
],
[
-1.4837288334211374,
0.6792726691404525,
-2.1876930233225877
],
[
1.8789796312438745,
-2.4741389480483464,
0.6098944393098934
],
[
-0.15331725846885938,
-0.0025335867980856696,
0.09977993579318699
],
[
-0.1754914929984277,
-2.3049625695009617,
-0.4368803375673065
],
[
-0.0925732553659474,
-0.6414721797703054,
0.18899203946579937
],
[
-0.07135780117362117,
-0.32105524968986104,
0.20399471849228765
],
[
0.15915796962323028,
-1.769385531455905,
1.9441992435103665
],
[
0.6295557240184223,
0.7018480216311013,
-0.4313904420134914
],
[
0.02890937369099288,
0.209576545946372,
0.38838842838046816
],
[
-0.23819511995660753,
-0.2299563738565338,
0.036105343184569025
],
[
1.224641321846263,
-0.5805976507146525,
0.06348157898215644
],
[
-1.300884089324286,
-2.0878905381953725,
-0.7983374892203113
],
[
0.7792269286313198,
0.8480500979319513,
1.6930690450012513
],
[
0.7191286170354877,
0.5688069508640814,
-0.9203467319550204
],
[
-0.042676219120418114,
-2.398321148788549,
0.4857256642009347
],
[
-1.6349134452601655,
2.1324081272597213,
-1.404090656607698
],
[
0.6765017029012046,
0.8549536632729257,
3.3252678973572403
],
[
-1.9481410405549304,
0.3460850104612834,
-3.2374382413169784
],
[
0.5273465311247241,
0.4744943612906811,
0.11359053560344794
],
[
0.5280750480702541,
0.7491582589866485,
1.4219740130563026
],
[
-0.12812488230780975,
0.5851855729073353,
-0.9185688036950961
],
[
-0.33264690830352867,
-0.6336362861954682,
-1.27631398805421
],
[
1.0523167093556958,
-0.628142054231263,
1.8033873253243604
],
[
0.0205627810645184,
-1.1482901441084885,
0.9061579971587462
],
[
-0.004621269188582319,
0.7392799161180934,
-1.1912466254324163
],
[
0.014806499820441953,
0.4222787765018988,
1.4902291125958362
],
[
0.03811908544150477,
-2.35894654244681,
-2.0029576042956707
],
[
1.6614002399226482,
-2.1910624141956636,
-1.7529765545399207
],
[
0.032074042629554274,
3.244493581021605,
0.4659949969261648
],
[
0.16295579784284422,
-0.32297324400538424,
-1.375366274183945
],
[
-0.09511656005971719,
0.20237333464744447,
-0.7879951504400199
],
[
-0.5662051046300457,
-0.24621270912678822,
1.4400785264348004
],
[
-0.8468185573811744,
1.4390464607619662,
1.009212790078506
],
[
-2.8693203633048423,
-1.1346608062525323,
-0.2696471045157077
],
[
0.31112963994805426,
0.050004015489852054,
-0.7973704697033279
],
[
0.03437459506968854,
-0.2621550882848023,
0.3936016609513975
],
[
-0.9154118969311328,
-0.20227229628535606,
1.0670431590403373
],
[
1.6688241745104295,
0.444299935744698,
2.2429475645127233
],
[
1.1739443479760796,
0.7653937794870307,
-0.5260109167245859
],
[
0.10559766397249057,
0.3410005692789389,
-0.6889255186687245
]
] |
[] | null | null | null | null | null | null | 4.729052
| 1.749417
| null |
CO_2975491614834114513105604
|
2975491614834114513105604360060158388072300829920984118778830524253983625738496523986634377335557003368210345295722617855767994295625625372494244234922797
|
7743926454080977093291411369187987797577165329349632549991322748939267495374872959905672123620693646923358574163345986500601697594518880302850483874839243
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.577735,
-1.28909,
-6.43346
],
[
-0.161123,
-1.55556,
-7.67536
],
[
0.326086,
-0.733864,
-8.62686
],
[
0.340182,
0.491723,
-8.22119
],
[
-0.0350664,
0.994745,
-6.95616
],
[
-0.428602,
0.0271983,
-6.00345
],
[
0.869273,
1.58421,
-8.90279
],
[
0.771101,
2.66932,
-8.03905
],
[
0.270266,
2.37592,
-6.86977
],
[
-0.95564,
0.246732,
-4.80261
],
[
-0.294284,
-2.55184,
-8.11062
],
[
1.36264,
1.48496,
-9.76338
],
[
0.948764,
3.7364,
-8.36193
],
[
-0.983203,
1.16054,
-4.46684
],
[
-1.34594,
-0.584779,
-4.2642
],
[
-0.534024,
-3.17122,
-3.46468
],
[
0.101746,
-4.43179,
-3.64726
],
[
0.0922451,
-5.19737,
-2.44451
],
[
-0.676156,
-4.82896,
-1.37935
],
[
-1.44733,
-3.76097,
-1.25716
],
[
-1.29077,
-2.71015,
-2.30275
],
[
-1.91223,
-1.60073,
-2.40392
],
[
0.661461,
-4.79645,
-4.66222
],
[
-2.18555,
-3.25862,
-0.0016173
],
[
-0.467919,
-2.50165,
-4.258
],
[
0.623263,
-6.05206,
-2.50046
],
[
-0.807921,
-5.58497,
-0.692872
],
[
-2.3944,
-2.20924,
0.114561
],
[
-1.66909,
-3.68004,
0.861413
],
[
-3.18838,
-3.69928,
0.00979302
],
[
-4.32764,
3.12222,
-6.47786
],
[
-4.40666,
1.97853,
-7.14653
],
[
-4.75978,
1.75975,
-8.47394
],
[
-4.84856,
2.95079,
-9.09979
],
[
-4.55324,
4.24655,
-8.5783
],
[
-4.24384,
4.24279,
-7.18307
],
[
-5.08444,
3.19006,
-10.4827
],
[
-4.94875,
4.56154,
-10.6192
],
[
-4.6922,
5.21774,
-9.52426
],
[
-4.1546,
5.41849,
-6.55793
],
[
-4.30228,
1.0746,
-6.47887
],
[
-5.32644,
2.44602,
-11.0807
],
[
-5.3308,
5.0276,
-11.6195
],
[
-4.1822,
6.30479,
-7.11137
],
[
-4.1148,
5.32791,
-5.49504
],
[
-4.37061,
2.7718,
-3.65373
],
[
-4.51877,
1.53641,
-3.10587
],
[
-5.46952,
1.49168,
-2.07019
],
[
-5.73281,
2.55648,
-1.37374
],
[
-5.33778,
3.83569,
-1.71745
],
[
-4.64889,
3.99278,
-3.02239
],
[
-4.34266,
5.01489,
-3.68458
],
[
-4.02396,
0.502602,
-3.61092
],
[
-5.79077,
4.95258,
-0.851687
],
[
-4.05219,
2.84587,
-4.62126
],
[
-5.8107,
0.564537,
-1.87268
],
[
-6.27286,
2.42405,
-0.478503
],
[
-5.19673,
4.96947,
-0.012412
],
[
-6.82515,
4.62833,
-0.444009
],
[
-5.88153,
5.95186,
-1.23957
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_747"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1002626056148856477057107
|
10026260561488564770571074598016702085041959239258586582238392562166060933329808640431137366129548483278985369265731727618836685978244246091869352079989168
| 2025-04-16T15:45:01
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.009647
|
[
[
-0.30304093364747664,
0.8442037019159687,
-0.46909553035505724
],
[
-0.3357019094233254,
0.6368712483464524,
-0.1189186830497138
],
[
1.0530148714284953,
-2.1104875727379713,
0.14267787557684886
],
[
0.08182936498353642,
1.715488286717858,
-0.32216146798036516
],
[
-0.8553526130288114,
-0.25256598398926405,
1.2495149718436434
],
[
-0.32555731095682067,
-0.565931910775472,
-3.8770934651338487
],
[
0.952639980129792,
-0.49877392306462326,
-2.83770793156131
],
[
0.17924292162686806,
0.5512921892986317,
-1.420248121721059
],
[
1.7244473105837204,
-2.143491992216713,
2.0033392084099955
],
[
-1.207963487486095,
2.601078689396553,
2.846771029276534
],
[
-0.9346221949590957,
1.287571309426804,
0.47753852138450276
],
[
-0.9338893416031757,
0.08220706632851059,
1.8543444838179475
],
[
-0.5218869904436394,
0.24937655414737547,
0.11179352713780734
],
[
0.8652569743597067,
-1.7229165577160295,
-0.39749662476374875
],
[
0.3270733200291854,
-0.5389941294324234,
0.7054342330236804
],
[
-1.867969485263514,
2.4873866817899777,
0.7044802227378673
],
[
1.087281186330744,
-1.8765382321942712,
-1.8777524271034878
],
[
0.16299309097219877,
0.3535215206391962,
-0.24295172851346358
],
[
-1.0840288785381995,
-0.6043221519586671,
-0.9350645088188816
],
[
0.10866437340034053,
2.4281252973994265,
-0.005171819851704251
],
[
-1.0736431756540075,
-2.0461439153702714,
-2.1295504328126724
],
[
0.2753607588456499,
0.44931282615560664,
0.35830371401735356
],
[
-0.008381067089075453,
0.23716218700169536,
0.44208836644576777
],
[
0.3836673783888106,
3.055261304420196,
0.11295264963507021
],
[
0.9947682070692185,
-0.42212353300993466,
1.0368704155463042
],
[
0.6192827678043719,
-0.8442340567886991,
-0.2907584848586726
],
[
1.3151422066868013,
-1.4341116257380786,
1.5816319707975068
],
[
0.022095355224573163,
-0.4498635502751442,
0.26942247845750267
],
[
-0.7710094309421575,
-0.7459493152980047,
0.7933245988094026
],
[
0.15250461516176228,
-0.7059979663743879,
0.10355521467877264
],
[
-0.578876095789799,
-1.6285692768595088,
1.266305552873953
],
[
-0.5472029543008058,
0.06508301533920534,
-0.09069905879536376
],
[
0.43152703894077826,
0.8572693064212176,
0.7373762319568573
],
[
-0.9296396594209174,
-0.5118959009049429,
1.9029643171112927
],
[
0.36309804934460316,
0.7359842442216483,
-1.4620727999331813
],
[
0.4195433688278493,
1.456214309496211,
-2.2097480065664294
],
[
0.6077088884733035,
-0.321857485612022,
-1.5735489018304363
],
[
-0.16161020969880882,
-0.24681547017100644,
1.6326888667300654
],
[
-1.8151563431229814,
0.20275710696696472,
-2.230731896443926
],
[
0.8419921326170383,
0.9909044654116755,
0.531127880984856
],
[
-0.1330120168174066,
-0.7179361041782215,
-1.0730447510201793
],
[
0.45441678118470646,
-0.5093547644163681,
1.4426456813857154
],
[
1.849266547251188,
0.4855001708606516,
1.45615793616114
],
[
-1.5940167588715162,
-1.591293493146559,
-0.52850001628848
],
[
0.5031276790962428,
0.5201090621837151,
0.33439144620344946
],
[
-1.1076623151640228,
-1.1202032140120746,
0.43629925857503854
],
[
1.408249274171765,
1.7391564146268017,
-1.2196978140015955
],
[
-0.2656341903407469,
1.7128344035591416,
-1.674630628022719
],
[
-0.6239270633321253,
-2.8270923989264447,
2.652165940201842
],
[
-0.6994022861711078,
0.1785941946325152,
-1.0875500437749275
],
[
0.01989258883873473,
1.7986086010745148,
-0.317761312357572
],
[
0.36027244433444056,
-0.07613956091073959,
0.4067158332530149
],
[
-0.08350972400968441,
0.33008495704508156,
0.16330834800755606
],
[
1.9575857423844798,
0.09195054683393487,
1.671846652552301
],
[
1.1956567547991066,
-0.6189748826666776,
0.4877117401595819
],
[
-0.8265241567556968,
-0.11955570173601351,
-0.37308697067810487
],
[
0.6299806922366481,
0.26935916686580785,
0.01582312787228746
],
[
-1.086821526829398,
-1.8208413771443492,
-0.8029774483376747
],
[
-0.20065481520986395,
0.09630473650659345,
-0.13009491354801372
],
[
-0.47089947707732194,
0.5634341383907978,
-0.23344154688702448
]
] |
[] | null | null | null | null | null | null | 4.040902
| 1.768655
| null |
CO_1312761166308292603484494
|
13127611663082926034844948510853607466978561274300942559111500132898134389632468737331875919384228355463223368045082099707278556906627213819407754544760231
|
535304741246632464973465758326607916060429710031958600202636105508679071307756216401091534155121379740392102219575171592267506697915728007858225396687603
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.576013,
-1.77172,
-4.61889
],
[
-1.08538,
-1.39313,
-3.45251
],
[
-0.976005,
-1.86094,
-2.21384
],
[
-0.196678,
-3.0055,
-2.28378
],
[
0.436893,
-3.4624,
-3.48629
],
[
0.222451,
-2.8202,
-4.68878
],
[
0.224093,
-3.87752,
-1.28813
],
[
0.919051,
-4.89706,
-1.97297
],
[
1.0118,
-4.64238,
-3.2906
],
[
0.565506,
-3.23138,
-6.01601
],
[
-1.72655,
-0.570952,
-3.62384
],
[
-0.233815,
-4.08221,
-0.453235
],
[
1.4571,
-5.72714,
-1.50091
],
[
0.992165,
-4.10222,
-6.09076
],
[
0.0828255,
-2.74199,
-6.82205
],
[
-1.80333,
-0.358537,
-6.92436
],
[
-2.70663,
0.771406,
-6.63417
],
[
-3.4187,
1.13743,
-7.77869
],
[
-3.30539,
0.484475,
-9.02043
],
[
-2.63713,
-0.755608,
-9.1904
],
[
-1.70691,
-1.07369,
-8.06005
],
[
-0.97476,
-2.08192,
-8.16212
],
[
-2.78362,
1.28984,
-5.55076
],
[
-2.56356,
-1.4793,
-10.5704
],
[
-1.44441,
-0.804594,
-6.09379
],
[
-4.0553,
1.96017,
-7.65537
],
[
-3.94597,
1.04449,
-9.85104
],
[
-2.72251,
-2.54475,
-10.5868
],
[
-1.60479,
-1.1759,
-11.1157
],
[
-3.3413,
-0.937516,
-11.164
],
[
-4.54797,
4.46334,
-5.76553
],
[
-4.48731,
5.32299,
-6.78471
],
[
-5.12727,
5.22772,
-7.99418
],
[
-5.92759,
4.16881,
-8.05952
],
[
-6.0879,
3.16639,
-7.00784
],
[
-5.35028,
3.32689,
-5.78466
],
[
-6.97513,
3.89022,
-8.94088
],
[
-7.51009,
2.64907,
-8.60326
],
[
-6.98503,
2.20848,
-7.39257
],
[
-5.49561,
2.46606,
-4.78404
],
[
-3.96065,
6.25989,
-6.4561
],
[
-7.15811,
4.35207,
-9.87314
],
[
-8.39855,
2.22957,
-9.23765
],
[
-6.17579,
1.7936,
-4.95041
],
[
-4.78928,
2.13356,
-4.10926
],
[
-2.75478,
3.7364,
-3.43747
],
[
-1.76366,
4.64939,
-3.36666
],
[
-0.636807,
4.3722,
-2.54382
],
[
-0.635327,
3.28577,
-1.83376
],
[
-1.66498,
2.38929,
-1.75644
],
[
-2.78002,
2.48179,
-2.70608
],
[
-3.71552,
1.69583,
-2.87286
],
[
-1.75407,
5.66303,
-4.05974
],
[
-1.7589,
1.3544,
-0.728484
],
[
-3.56165,
4.07791,
-4.0798
],
[
0.183138,
4.99487,
-2.54229
],
[
0.134804,
3.10858,
-1.09577
],
[
-2.06904,
0.444782,
-1.12424
],
[
-2.3861,
1.62006,
0.133648
],
[
-0.758603,
1.06527,
-0.297822
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_5468"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1002771841762993830773115
|
10027718417629938307731150240419540363041193954684014472336735315783216793218762655006833285279837237057430925681229737664599337245754280751794451170919450
| 2025-04-16T15:42:40
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.988861
|
[
[
-0.4400112258689294,
-1.519682011965119,
-0.009265954993270958
],
[
0.4399678617650287,
2.6101547963429472,
-0.07909092182221396
],
[
-0.2782839330895889,
-0.1550934521646277,
-1.32894066454797
],
[
-1.2798308168805481,
-0.9278140306467025,
4.366418349958532
],
[
-0.19498322406070537,
0.4528947011377957,
0.09480347122955492
],
[
0.4911895412924095,
0.79167676286118,
-2.3900082500708053
],
[
0.8075220064264569,
1.2309247805014591,
-1.538905319224252
],
[
0.56140469832825,
0.08593421105876659,
-1.2765785090880037
],
[
-0.6376387929854929,
-1.6356376257953054,
1.30190314576595
],
[
-1.3209399873783105,
3.3515205258586587,
2.1930137988711906
],
[
0.21065110844102872,
-0.7754499151815781,
0.0210451199922047
],
[
-0.3121751484930975,
-0.18917893875361097,
0.23706982146038713
],
[
0.4630202193985841,
-0.2036703549951112,
-0.47757754907801325
],
[
1.474128020817546,
-2.018711783242756,
-0.8126910076114077
],
[
0.195465866537119,
-1.0505344446853815,
-0.276829934685802
],
[
1.8137773646189426,
-0.0684567426226715,
0.7897860879311143
],
[
-0.620392888864227,
1.7381633766474782,
-2.1314411077427384
],
[
1.143849659869068,
1.504682368425904,
1.030487219452137
],
[
0.15117290353097504,
-1.3026143170699198,
0.15471358261445847
],
[
-1.3665460154505644,
2.8398934823979,
2.8147769934186764
],
[
-1.8394922782319942,
-1.090503139250558,
0.3384112986350345
],
[
0.6027610442182457,
0.19017024216877854,
0.14784254035140948
],
[
-0.33327568781008726,
-0.5834510087513117,
1.3052421817662958
],
[
3.043310157385193,
0.6085154608058545,
-2.270969448453287
],
[
-1.2992839538903542,
-0.7560574879172328,
-0.44274750082505687
],
[
-1.1979116882019376,
-2.0804362487348604,
-0.9542531247948942
],
[
0.9819367687250328,
0.5808404896964959,
-0.5854717759930793
],
[
-1.5757734803605365,
-0.13255929557268442,
-0.31874958028546646
],
[
-0.013737314474668928,
0.45990667673852154,
0.567185133378199
],
[
0.10355998473020171,
-1.9650183497930414,
-0.2665123134447339
],
[
0.2149259418035492,
0.23372905089588542,
0.3553428130030211
],
[
-2.618658497117853,
0.5062195397043551,
1.5554443884519384
],
[
2.0403201162164217,
-0.4314034512446616,
-0.03085442720735009
],
[
0.5492150487217933,
0.15806779605116938,
1.332162617467784
],
[
0.37032511090067605,
-0.5547916724834095,
-2.068493774520637
],
[
0.11774568403920276,
-1.4418130905908242,
-2.5587683332207436
],
[
-0.3472419647533513,
0.7514739021349401,
0.45624674636931145
],
[
-0.2226447522978548,
-0.847078742004578,
-1.3980240184720047
],
[
-0.334428739332804,
0.6071928556368864,
1.1194269965522539
],
[
1.8724273151444948,
0.6742207510360334,
1.5467368763886995
],
[
1.6176718775492898,
0.010523167093556957,
0.46944677959665204
],
[
-0.7455113378486086,
-0.14369823294162978,
-0.08456217081135181
],
[
-0.9158498743805289,
0.7599992849617968,
0.18619505476421117
],
[
-0.5168610908015607,
-0.49898640717373616,
-1.1256367362308186
],
[
-0.8579154315693363,
0.20865332417432836,
-0.3333472385815232
],
[
-0.024076270854856165,
-1.0322651477120615,
-0.8583317269667821
],
[
2.336345171493821,
-0.5133832896687331,
0.011385895940659259
],
[
-0.9867675298995591,
0.3149595576045547,
-0.5112974762711147
],
[
1.5966923240821826,
0.9159149205363797,
2.9391452434055774
],
[
-1.007898857730318,
0.4730590094515715,
0.02173391541856172
],
[
1.4891450099983214,
2.4226917751806822,
-0.4220285656223923
],
[
-1.8816161687610304,
-1.6243195946772508,
-0.1859058161911942
],
[
-0.6747324474620604,
0.7621631537464364,
0.2761556228701478
],
[
1.810880642478383,
-0.3236922208480561,
-0.7363051385905127
],
[
-1.2789375163401957,
-0.2964370142644553,
0.9555453750911318
],
[
-0.08354007888241483,
-0.5576233484681183,
-1.3111310270759962
],
[
0.14839456539406404,
-0.10619565496527975,
-0.3741376829156162
],
[
0.5936198911160008,
0.7077585489927521,
0.23676583909204396
],
[
-1.1387196863776277,
0.6090575121046119,
0.19169449042088438
],
[
-0.895754948632994,
-1.734416718070467,
0.1427342489119196
]
] |
[] | null | null | null | null | null | null | 4.64375
| 1.823796
| null |
CO_2482878202694836412258257
|
2482878202694836412258257211158069576465188437599031513611673491340089033027654287033166809012695257744459925354016413124218325287805070124935540919311187
|
7105546773678933840590114672060530484578192542909835349050045038135476660970591321783538619422324463078518572017311113862079077888906261502930257754072047
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.8651,
-1.6791,
-7.55851
],
[
-7.63645,
-1.54793,
-6.45169
],
[
-8.1201,
-2.459,
-5.62991
],
[
-7.77847,
-3.65613,
-6.13879
],
[
-6.93047,
-4.05247,
-7.12739
],
[
-6.60055,
-2.96853,
-7.95369
],
[
-8.02056,
-4.7998,
-5.32277
],
[
-7.21945,
-5.76012,
-5.85291
],
[
-6.573,
-5.36326,
-6.98984
],
[
-6.1163,
-3.17334,
-9.24507
],
[
-7.85593,
-0.474329,
-6.21195
],
[
-8.27275,
-4.67488,
-4.35475
],
[
-7.22617,
-6.72493,
-5.35099
],
[
-5.63803,
-4.01302,
-9.27497
],
[
-5.73729,
-2.26788,
-9.6278
],
[
-4.46995,
0.215148,
-8.40387
],
[
-3.84199,
1.00824,
-7.44387
],
[
-2.74167,
1.66954,
-7.96277
],
[
-2.28139,
1.40125,
-9.21811
],
[
-2.67904,
0.349025,
-10.0387
],
[
-3.93429,
-0.206724,
-9.65248
],
[
-4.63749,
-0.965382,
-10.3492
],
[
-4.41112,
1.38629,
-6.43608
],
[
-2.1297,
0.100336,
-11.3147
],
[
-5.18559,
-0.313554,
-7.93339
],
[
-2.29033,
2.48915,
-7.35983
],
[
-1.4729,
2.03542,
-9.46965
],
[
-1.01345,
0.411619,
-11.3178
],
[
-2.64242,
0.431373,
-12.243
],
[
-2.09262,
-0.938229,
-11.4616
],
[
1.16897,
4.07202,
-2.80014
],
[
1.63756,
3.77454,
-4.05231
],
[
2.85151,
3.44109,
-4.37425
],
[
3.65919,
3.40869,
-3.28609
],
[
3.32612,
3.70307,
-1.87306
],
[
1.94773,
4.08581,
-1.63811
],
[
4.9958,
2.93818,
-3.21492
],
[
5.38892,
2.98712,
-1.86272
],
[
4.4124,
3.36051,
-1.0849
],
[
1.30624,
4.20063,
-0.470367
],
[
0.75971,
3.75762,
-4.79701
],
[
5.71538,
2.91996,
-3.94459
],
[
6.37333,
2.50922,
-1.61645
],
[
1.83513,
4.41263,
0.403522
],
[
0.308876,
4.08899,
-0.424168
],
[
-1.76884,
3.79117,
-3.27326
],
[
-2.4158,
3.27589,
-4.40108
],
[
-3.62805,
2.70477,
-4.15946
],
[
-4.13578,
2.38603,
-2.96769
],
[
-3.37686,
2.65695,
-1.82011
],
[
-2.12117,
3.3876,
-1.93831
],
[
-1.36298,
3.89258,
-1.06249
],
[
-1.83677,
3.17106,
-5.50561
],
[
-3.92222,
2.37688,
-0.42898
],
[
-0.744865,
4.08733,
-3.43894
],
[
-4.19156,
2.48141,
-4.95324
],
[
-5.14942,
1.99335,
-2.86911
],
[
-4.64048,
3.07719,
-0.000274369
],
[
-3.01158,
2.07937,
0.165644
],
[
-4.5117,
1.51968,
-0.574791
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_16589"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1002726530919143498458876
|
10027265309191434984588764900833367437434065843865320208121518568597324294249167361445556987153149215751330233359099147283527248254006994546879171892544112
| 2025-04-16T18:16:02
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.251585
|
[
[
-0.4294425264662768,
0.21846922273326666,
-0.6501103092673035
],
[
1.9046381715218552,
-0.9787755255506797,
-0.6754566279972003
],
[
-2.695998376424561,
0.8095210916162743,
-0.4408871807677213
],
[
1.3887874643411786,
-0.361477966422877,
-0.5133399255648324
],
[
-2.0999674411316875,
0.33237978542350094,
-0.8232284848592518
],
[
0.9749724936385976,
0.45743058640579765,
0.6247726633581869
],
[
0.4402367192092125,
-0.4674867221003452,
-1.0409553141337402
],
[
0.49065616281443214,
-1.6208374571340332,
-1.8063317479792107
],
[
-1.295012589656146,
1.0419006515987732,
2.8295077795137074
],
[
0.24022802914746733,
-0.4746504720647232,
1.1552240643221934
],
[
1.686989397634388,
-0.2775705935804242,
1.6113060270966828
],
[
-0.22943123455829761,
0.27075852649867993,
0.2063472211288948
],
[
0.34071176434696093,
0.6598368777722066,
-0.12263498675399465
],
[
0.35924818420030846,
-0.22552673064308823,
0.11426658198325818
],
[
-1.5348464390991567,
0.46346253325837017,
-0.6409214556507677
],
[
1.3897501474477718,
-1.0164415861987348,
-1.231566569239188
],
[
0.5899252694636702,
-0.116666351493117,
0.2553005243812355
],
[
-2.0143883820838666,
0.22189845606972555,
-2.0880423125590246
],
[
-0.7162102128429778,
-0.41585785363733796,
1.4517955073087405
],
[
-0.0763594169175156,
1.1064481202548062,
0.9014703375270922
],
[
-1.4074773931223343,
0.5786462660391258,
0.5193848816485752
],
[
0.6941378839575759,
0.10676545929053356,
0.5136564835233068
],
[
0.8187966734406112,
-0.37781279072119145,
-0.48254273897463124
],
[
1.6708406053418072,
0.6940945198536752,
-0.20614340984056206
],
[
-0.22841521360390674,
0.35324572493838835,
0.07221901227708696
],
[
0.44879245690879943,
0.27243845188378896,
0.285236499867971
],
[
0.5669336215755757,
-0.09045621981352045,
-0.6068936433199723
],
[
-1.4319217384910985,
-1.0499620385138935,
1.0484919953916632
],
[
0.2617075707325482,
-0.1366155738515459,
0.9892132653595526
],
[
-0.03564616068836564,
0.08164766938819294,
-1.3340055918835592
],
[
0.7715948463448153,
1.2350313611408452,
1.018952367814579
],
[
-2.1930311445127506,
-2.2778903594358213,
-1.1412131223519117
],
[
2.7868765289690347,
2.274195737783491,
1.3779898024699309
],
[
-1.186550292979982,
-1.7306743959038458,
-0.058899727764019756
],
[
-0.9294792122364853,
-0.7808964466314926,
2.242526932704888
],
[
0.39681060464004136,
-0.6397462884350618,
-2.050727501152564
],
[
-1.8655107405723503,
-0.1486638564792867,
-0.8418793859468969
],
[
2.6998057447470334,
0.9706360832485383,
0.7074246453927177
],
[
-2.0368856791874945,
0.2692715713759286,
-0.3994748951836938
],
[
0.17457954589339825,
-3.990577325041701,
-2.901544228913373
],
[
0.0022255585588485858,
1.0255437116074693,
0.8334927682525223
],
[
0.5351867611099513,
0.6829586179720029,
-0.3626548682027392
],
[
0.2760797356883218,
-0.5506070364570024,
-0.503947260659964
],
[
0.3921758492151459,
3.3799630416070574,
1.2849781360135486
],
[
0.27150915913719925,
0.1731658761062389,
0.44340663520434576
],
[
2.045979131775449,
-0.2805176180815085,
-0.6714584576175655
],
[
-2.977045470214696,
0.10769561931920127,
1.0132716702036015
],
[
0.6801919881431451,
-0.22856525340340275,
0.11447819881029307
],
[
1.5130603132994989,
0.63377505132795,
-2.8925765322267307
],
[
0.8719914196954688,
1.305038370477963,
3.026888171238038
],
[
0.7416432597806757,
-1.0567615300055064,
1.5012089037034664
],
[
-2.551968841729131,
-0.09088855992940936,
-1.1158494579804548
],
[
1.4685297150039793,
-0.40527744592663223,
-1.35160708165681
],
[
-1.2491420405500981,
-3.0305307559656876,
-1.1834887872446
],
[
-0.3128399202058937,
0.25821545944543334,
-0.27029496422798266
],
[
-0.22156498611073,
0.45645923047842435,
0.6199288929524905
],
[
-0.8003799385140292,
-0.5458109665655967,
0.7020735149713845
],
[
-0.42679037787171653,
0.1367391615476626,
-0.7909829371987707
],
[
0.9147224076791135,
0.08611070296164199,
0.9803756609846116
],
[
0.13598505978083128,
2.7038082515370583,
0.7544573524833009
]
] |
[] | null | null | null | null | null | null | 4.937018
| 1.849972
| null |
CO_1146642397052187450098326
|
1146642397052187450098326831968422769758147633559299992116705232714348247881493573717986015482864624308398266276494903931272401828681239012147713916326668
|
2160500673820537749874250522067150408012903438998514015348896086384901246808492214532854741056402550738500169351910386910925577845822837924287236476599934
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.57038,
-0.0879108,
-7.77298
],
[
-7.05959,
0.39143,
-6.61028
],
[
-8.20462,
0.845661,
-6.24106
],
[
-9.03779,
0.82411,
-7.30559
],
[
-8.62973,
0.46827,
-8.63292
],
[
-7.33029,
0.00916518,
-8.9024
],
[
-10.3629,
1.13312,
-7.35476
],
[
-10.7408,
0.926553,
-8.6663
],
[
-9.72902,
0.519617,
-9.5178
],
[
-6.72789,
-0.222592,
-10.1035
],
[
-6.34238,
0.41587,
-5.86317
],
[
-10.9698,
1.11629,
-6.55125
],
[
-11.7975,
0.73029,
-8.89782
],
[
-7.32915,
-0.217107,
-10.9264
],
[
-5.78811,
-0.756529,
-10.0356
],
[
-4.20905,
-1.42568,
-7.81077
],
[
-3.50646,
-1.21786,
-6.66466
],
[
-2.11386,
-1.56312,
-6.74745
],
[
-1.57174,
-1.94726,
-8.00364
],
[
-2.29876,
-2.28573,
-9.12906
],
[
-3.70493,
-1.94426,
-9.06604
],
[
-4.51821,
-2.03523,
-10.0127
],
[
-4.0656,
-0.774158,
-5.64064
],
[
-1.7294,
-2.97335,
-10.3432
],
[
-5.19727,
-1.05546,
-7.80704
],
[
-1.52852,
-1.16712,
-6.02461
],
[
-0.519335,
-2.11751,
-7.84558
],
[
-0.829839,
-2.38093,
-10.8302
],
[
-2.44966,
-3.12959,
-11.186
],
[
-1.34315,
-3.89589,
-9.83697
],
[
1.88542,
2.15436,
-2.15889
],
[
2.51899,
1.85868,
-3.31226
],
[
3.33231,
2.49965,
-4.11068
],
[
3.88509,
3.56303,
-3.35895
],
[
3.41449,
3.97729,
-2.10695
],
[
2.29561,
3.28683,
-1.44503
],
[
4.99056,
4.35256,
-3.59461
],
[
4.92873,
5.32743,
-2.62293
],
[
4.18898,
5.02049,
-1.60696
],
[
1.59683,
3.65547,
-0.317993
],
[
2.18072,
0.884692,
-3.81017
],
[
5.4491,
4.23962,
-4.48089
],
[
5.54919,
6.23155,
-2.55878
],
[
1.73717,
4.54455,
-0.025517
],
[
0.658076,
3.20036,
-0.32886
],
[
-1.01813,
1.70161,
-2.73192
],
[
-1.42925,
0.8557,
-3.74656
],
[
-2.74284,
0.365034,
-3.56028
],
[
-3.44246,
0.466026,
-2.35608
],
[
-2.86695,
1.12641,
-1.35043
],
[
-1.50818,
1.71231,
-1.45871
],
[
-0.704105,
2.05115,
-0.523771
],
[
-0.839002,
0.607917,
-4.76779
],
[
-3.53879,
1.29822,
-0.00853962
],
[
0.0262477,
1.84081,
-2.67457
],
[
-3.10628,
-0.193377,
-4.3826
],
[
-4.45944,
0.18158,
-2.50855
],
[
-3.10338,
0.675435,
0.822588
],
[
-4.62296,
1.04535,
-0.248575
],
[
-3.49866,
2.26492,
0.332042
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_18716"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1002846427856450456731759
|
10028464278564504567317597673852899880756378226304662674174777699599808208870404051396465098474498323328411201391019033141775618463256887725138137244220465
| 2025-04-16T16:29:01
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.984994
|
[
[
1.328801899415488,
-0.6103671080424099,
-1.009646431117512
],
[
-1.6295753240700026,
0.7028193775584746,
1.1286071773480093
],
[
1.1762166270204706,
0.4470145286488752,
-0.37289226585159113
],
[
-3.0617052102598246,
-1.111257199377382,
0.02982014996521704
],
[
-0.6651012799857386,
0.5828048836031927,
0.9412178751623759
],
[
0.950437083651642,
-1.2964696235472057,
-1.6604982665615158
],
[
2.0566857290285054,
0.6737871099970275,
0.7153125758922355
],
[
-1.6388422330735593,
-0.5466912578747787,
0.20868758181640987
],
[
0.911990469133376,
-0.30403267070368317,
-0.15384976966475866
],
[
-0.2433918741680546,
-2.288596956688878,
-1.2104309049980386
],
[
-0.1025647785456831,
0.25330404103765225,
0.2412874142057588
],
[
0.34836856417268863,
-0.32929573035409077,
-0.2694641079972473
],
[
0.3427780638978242,
0.7550557771171291,
-0.42982846699099203
],
[
-0.27823840078049333,
1.6449695809547134,
1.566883839060915
],
[
0.04516544877662386,
0.9934412654898604,
0.5139166681467103
],
[
-0.19875329925382293,
1.1714639212329658,
0.6308046102107594
],
[
0.8061907284367087,
-0.06553009925042046,
-0.24098863552988373
],
[
1.8727612187445295,
-2.252270846851351,
-1.8447133163416258
],
[
0.3406354435240959,
1.0703301581160023,
-0.18696086483909563
],
[
-0.5140554332791923,
-1.1693564257833968,
0.8991720400203607
],
[
-0.08452617860511431,
0.34935292933123213,
-0.8136146630244903
],
[
0.7201563462979317,
1.494522158881995,
0.6381591622323
],
[
-1.2003444144307607,
-1.4991274267162382,
-0.42174496438288245
],
[
-1.3647377323179095,
-1.4173644088116697,
0.09386160289283403
],
[
0.2710802881496224,
0.670907733498028,
-0.33598030697036724
],
[
-0.2190754529057969,
0.2622864815196211,
-0.24134335389979059
],
[
-1.087203130943723,
-0.04620835547543314,
0.5238470479399462
],
[
0.9987923959111934,
1.6971019066640063,
-0.26843247596545217
],
[
-0.3416345524779656,
0.13040843601921498,
0.7708186288849949
],
[
0.24036592699787124,
-0.10535916140103732,
0.23074126413713453
],
[
1.419671379139181,
-1.0889680499724772,
0.7231571422878528
],
[
-1.4987848502954235,
0.8769002362570161,
1.369451410411904
],
[
1.9792027481789254,
-0.5382916309492337,
1.4869377771097814
],
[
-0.18727829007964797,
0.24683758586399576,
-2.3688162124945853
],
[
0.4157351332232993,
-0.46592995077031396,
0.7283911896286545
],
[
0.851757728815452,
0.7099007357254414,
-1.944294644538948
],
[
-2.355642197729585,
0.25376716966731055,
0.6207224560538714
],
[
1.0675071549520734,
-0.0688522232502449,
1.1898416284660371
],
[
-1.2783651101687081,
0.22244831290718511,
-0.7667814308118497
],
[
-4.4263909056530535,
0.24942512194374414,
-0.6041226770807244
],
[
-0.9136903420062793,
-0.04186830250064616,
-2.034032321150836
],
[
0.5496877174543098,
-0.08182806406041941,
-0.22581510193402715
],
[
0.2478653151264398,
-0.04011370412862036,
-0.3458040110680076
],
[
1.1037855642753098,
0.05400392043364278,
1.9189613350402213
],
[
2.5550607023372436,
-0.42017691838583704,
0.3428843059523807
],
[
0.8125435696581457,
0.8069062361510686,
-0.4328648215461116
],
[
-2.1460721563987986,
-0.704163664779393,
0.16736072351706652
],
[
2.8813799205995974,
0.9578523454186434,
-1.6270255147606476
],
[
-3.8767161974299134,
-1.1060188156261903,
-0.33819404447449253
],
[
1.280043300989661,
0.7106422619021415,
1.7011521139683219
],
[
0.2784617259155814,
0.5544013955483041,
2.491449898325463
],
[
-0.648757349225605,
-0.4446858762694133,
-1.8728652925938911
],
[
1.3236632531032677,
0.6695981375602301,
-1.9850655750262858
],
[
-0.20102384373405802,
0.23089520670598163,
-1.1443570198847048
],
[
-0.26857991391871416,
-0.7787152322052927,
0.42091020538279605
],
[
0.35727164834451947,
0.11620192194034164,
0.9679344995755313
],
[
0.7466388045500241,
-0.08169363533832756,
1.084432164704475
],
[
-0.5476062404670813,
-0.35059964731837423,
0.041373084434101384
],
[
0.290935844043626,
0.6168153502924281,
0.2628228954848714
],
[
0.4070362939808403,
-0.9223154622721074,
0.4995241220621035
]
] |
[] | null | null | null | null | null | null | 4.474384
| 1.718711
| null |
CO_1023592702420312145357174
|
10235927024203121453571741169230611022312202963748016356062922304433286808058768400831071690559308359642532986629101885956088024603931747623394288875853299
|
11596869722176740228619108081120832698584270507907842696290321323770687132370602073767829815136228150822555426567928313101414692969284264839595236557783984
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.16178,
-1.63558,
-6.94585
],
[
-7.05438,
-1.18319,
-6.10992
],
[
-8.28206,
-1.69765,
-5.84397
],
[
-8.41036,
-2.8191,
-6.54285
],
[
-7.54771,
-3.49413,
-7.40684
],
[
-6.3641,
-2.78402,
-7.62078
],
[
-9.6173,
-3.62945,
-6.55855
],
[
-9.22166,
-4.78683,
-7.20035
],
[
-8.06836,
-4.7106,
-7.79764
],
[
-5.4524,
-3.26444,
-8.49964
],
[
-6.76792,
-0.265021,
-5.60805
],
[
-10.4098,
-3.44978,
-5.93417
],
[
-9.83976,
-5.71076,
-7.121
],
[
-5.64795,
-4.15371,
-9.06913
],
[
-4.68359,
-2.76584,
-8.95811
],
[
-4.2617,
-0.00810383,
-7.93881
],
[
-4.1629,
1.26621,
-7.3166
],
[
-3.20505,
2.1715,
-7.78234
],
[
-2.34205,
1.68864,
-8.83031
],
[
-2.57303,
0.607057,
-9.63221
],
[
-3.57033,
-0.400707,
-9.10334
],
[
-3.79255,
-1.51316,
-9.64818
],
[
-4.79441,
1.67385,
-6.32749
],
[
-1.66318,
0.158182,
-10.764
],
[
-4.98016,
-0.736611,
-7.46964
],
[
-2.73155,
2.65324,
-6.98489
],
[
-1.40772,
2.26972,
-9.06983
],
[
-1.14283,
0.906114,
-11.2805
],
[
-2.18261,
-0.349115,
-11.6141
],
[
-0.955404,
-0.599015,
-10.4236
],
[
1.59523,
3.72921,
-3.18154
],
[
2.30883,
3.4785,
-4.3212
],
[
3.58239,
3.39472,
-4.56572
],
[
4.28097,
3.40165,
-3.3629
],
[
3.74268,
3.51485,
-2.09354
],
[
2.30568,
3.6256,
-2.00448
],
[
5.67228,
3.27016,
-3.24626
],
[
5.86733,
3.27185,
-1.89548
],
[
4.80213,
3.3999,
-1.14352
],
[
1.60286,
3.71288,
-0.90423
],
[
1.62566,
3.36594,
-5.09827
],
[
6.28077,
3.16384,
-4.03311
],
[
6.83592,
3.1786,
-1.41393
],
[
1.95664,
3.79178,
-0.00674663
],
[
0.50765,
3.79945,
-1.01026
],
[
-1.77336,
3.01294,
-3.06299
],
[
-2.45351,
2.95146,
-4.24339
],
[
-3.82867,
2.63271,
-4.16723
],
[
-4.27111,
2.13775,
-3.03388
],
[
-3.61818,
2.02086,
-1.87905
],
[
-2.26798,
2.60323,
-1.84043
],
[
-1.62967,
2.83677,
-0.766658
],
[
-1.94513,
3.11889,
-5.32643
],
[
-4.28121,
1.67348,
-0.57222
],
[
-0.86646,
3.52958,
-3.15519
],
[
-4.28402,
2.42144,
-5.12596
],
[
-5.34735,
1.8583,
-3.23
],
[
-5.32288,
1.47948,
-0.788227
],
[
-4.2643,
2.47002,
0.155321
],
[
-3.82984,
0.820768,
-0.120183
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_17029"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1002845465466581197863895
|
10028454654665811978638957122517757422263227650984924787598241361144569675746231020364974745738064009800392853242411324592896493065189092732458348677212162
| 2025-04-16T21:37:17
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.982265
|
[
[
-1.3163087010817272,
-2.30774654497138,
2.639711769561591
],
[
1.251665831397113,
-0.04447639316564343,
-0.8884047330218434
],
[
-0.8409687397649845,
0.6383543006998527,
-2.296536924113077
],
[
0.793489382404225,
-0.445613868092886,
2.7435297707100013
],
[
1.3890519853749723,
-0.17663934082867644,
-0.9112966434709665
],
[
-0.13692606083547412,
0.5060807745718733,
-1.5232248592537976
],
[
-1.1272195260231903,
0.778945061955966,
-0.2633506366293416
],
[
0.9515558775322773,
-2.494559104575136,
-0.15547895904830397
],
[
-0.9633118860997282,
1.5412079531413736,
-0.8920126264663727
],
[
0.24603231445456172,
-0.4727467879034872,
2.154870733080229
],
[
0.3100598475048266,
0.8422306351884917,
1.2822852251613217
],
[
0.1507600772618414,
0.06145040435545264,
0.5398700843312154
],
[
0.05455160906590727,
1.406666484379393,
0.25277326440590897
],
[
-0.8039314586234879,
-0.12275163619348724,
-1.740353263894458
],
[
0.22032520638021205,
0.5206641227136427,
-0.8274478121687795
],
[
-2.3320261067453223,
-3.969918665943459,
0.5516174200778861
],
[
-0.8220706632851059,
0.5084831459279661,
1.5773085696386178
],
[
0.5835334005487227,
0.23658197529150543,
-2.1956199815156157
],
[
0.23545147310281697,
-0.7563480274133668,
2.118943572998587
],
[
0.1515206836442578,
2.10596469670114,
-0.39912538050625507
],
[
-0.8639517148322989,
-0.1017985348297596,
-0.7910393105338415
],
[
-0.98099143126,
-1.466140352879057,
0.1483403602641883
],
[
1.0060472104937626,
1.5164600590453052,
-2.0814206138934037
],
[
0.8336011785122736,
-1.3800842886883296,
0.6301368030106903
],
[
1.0492248487475835,
1.480467852807813,
-0.17452967717391257
],
[
-0.30751264004170575,
0.1882041136979256,
-0.03898211783733437
],
[
0.9755448998100855,
0.5407113479468869,
0.7604415988215828
],
[
0.42159015453195736,
0.01030491555862527,
-0.7133438455751485
],
[
0.37310431631966506,
0.46410865840648907,
0.0725793679805009
],
[
-0.6755216741530511,
0.38121470467219304,
0.22402286351981562
],
[
1.423318300277221,
-1.4732867572018746,
-0.5828309020655331
],
[
0.9083175295329959,
-1.1316990379561216,
0.7129969327439438
],
[
-1.4393760279516106,
1.92395254339918,
0.5197187852486097
],
[
0.9689492196068052,
-1.0796968045585302,
-1.6836026611197519
],
[
-1.7970908574379942,
0.8435185490743394,
-1.2237350120747406
],
[
0.7810829122782652,
1.3600067085823548,
2.8225651864792227
],
[
1.07456683106709,
-0.27554418900514943,
1.7140572712891382
],
[
-2.0976084338794956,
1.1840178293121872,
-0.5873147504088545
],
[
1.1220635340694098,
-1.5006234883008087,
0.1456283692062452
],
[
1.3518195657659229,
-0.8058698340678443,
-0.031639837857197636
],
[
-0.7394056720194052,
0.37065164260304756,
-0.321274672055598
],
[
-0.3456674141407208,
-0.15523135001503158,
-0.5875662622114779
],
[
0.06658644882143891,
-0.047349265049057745,
-0.6294082860651603
],
[
-0.6048598668470345,
0.34728012516478385,
-0.03976839576925994
],
[
-0.6550494807015811,
0.15183160426922507,
-0.057124401350329465
],
[
1.1678126636845356,
-1.4713830730406385,
-3.788912559851992
],
[
-0.7524018939584128,
1.6900552397801598,
-2.187467529982305
],
[
-0.770679863752513,
-2.3104958291586777,
0.690716456159819
],
[
0.568347291362735,
0.259061926753573,
1.4196930611911314
],
[
-0.24682024022243554,
-0.5495185974490975,
-0.1272311481264185
],
[
-0.3550622472507842,
3.915865310431369,
0.9482688784566122
],
[
0.24586536265454445,
-1.7269537557891748,
0.17467668148613555
],
[
0.1592620434725917,
0.623831662303544,
1.427260097321785
],
[
2.4694642976478622,
0.4738612453737324,
-0.5901247443416129
],
[
-0.6969782327630647,
-0.10697794339964645,
1.424341693129275
],
[
0.7398913499830917,
1.080910999467747,
0.22809041646569128
],
[
-0.019630496194759546,
0.05002439661868533,
1.1010015888048916
],
[
-1.4496186292929307,
-1.0561154048573878,
-0.2522901882884563
],
[
0.03562968232888341,
-1.0931310039469342,
-0.2399929957043261
],
[
-0.9390973704816369,
0.51973613089017,
-0.2029834675893258
]
] |
[] | null | null | null | null | null | null | 4.63712
| 1.841887
| null |
CO_1251459016232173578388497
|
125145901623217357838849756321857268202710713981157515733574667264368015136714135845957897819849146739799826373873062042191779737717198674389286913292477
|
9949652307632000911836036784754331671906344352347304604671723557632604209057192531230558980703387577038541944821993001560181834388006577739658874222593247
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.35107,
-3.10757,
-6.76027
],
[
-5.57397,
-3.9057,
-5.61944
],
[
-5.86762,
-5.20806,
-5.46253
],
[
-6.27569,
-5.69833,
-6.70514
],
[
-6.44325,
-4.96744,
-7.85946
],
[
-5.79344,
-3.68541,
-7.87378
],
[
-6.45818,
-7.03196,
-7.03663
],
[
-6.88416,
-7.0013,
-8.35699
],
[
-6.72293,
-5.85114,
-8.91054
],
[
-5.5117,
-2.95762,
-8.99707
],
[
-5.23765,
-3.4433,
-4.73628
],
[
-6.66221,
-7.82106,
-6.44234
],
[
-7.08273,
-8.00635,
-8.84451
],
[
-5.98655,
-3.2195,
-9.80738
],
[
-5.35119,
-1.99222,
-8.71433
],
[
-3.55096,
-0.835417,
-6.39168
],
[
-2.7347,
-0.970773,
-5.27586
],
[
-1.8492,
0.11556,
-5.222
],
[
-1.73706,
0.98824,
-6.38157
],
[
-2.53942,
0.968211,
-7.44399
],
[
-3.53385,
-0.00281313,
-7.46797
],
[
-4.35878,
0.0223064,
-8.39474
],
[
-2.96537,
-1.79913,
-4.34557
],
[
-2.78408,
2.11921,
-8.43339
],
[
-4.28608,
-1.67865,
-6.43962
],
[
-1.03084,
0.100665,
-4.60246
],
[
-1.05686,
1.80008,
-6.33777
],
[
-2.56237,
1.76406,
-9.4268
],
[
-2.23057,
3.00566,
-8.17732
],
[
-3.8503,
2.25896,
-8.47401
],
[
0.0356465,
5.12323,
-4.63862
],
[
0.00539422,
4.5308,
-5.85161
],
[
-0.948137,
4.56034,
-6.76811
],
[
-1.89666,
5.52107,
-6.36047
],
[
-1.85325,
6.30608,
-5.21504
],
[
-0.903236,
5.9778,
-4.30865
],
[
-2.98536,
6.00245,
-7.09417
],
[
-3.51236,
6.97065,
-6.27784
],
[
-2.88729,
7.26562,
-5.17835
],
[
-0.809681,
6.54119,
-3.07519
],
[
0.885277,
3.85296,
-5.98895
],
[
-3.39107,
5.5509,
-7.88677
],
[
-4.47273,
7.45277,
-6.45439
],
[
-1.53111,
7.06439,
-2.62924
],
[
-0.0318133,
6.17611,
-2.49173
],
[
0.163302,
3.15451,
-2.39696
],
[
0.358276,
1.81764,
-2.83803
],
[
0.655115,
0.993542,
-1.83853
],
[
0.670501,
1.37999,
-0.519435
],
[
0.700951,
2.6838,
-0.0690689
],
[
0.564962,
3.60855,
-1.18671
],
[
0.644206,
4.87301,
-1.06339
],
[
0.249667,
1.44413,
-4.02763
],
[
0.742622,
3.39679,
1.29909
],
[
0.324138,
3.79705,
-3.27095
],
[
0.388584,
-0.00400483,
-2.03373
],
[
0.765428,
0.464605,
0.039576
],
[
1.50599,
4.27385,
1.21917
],
[
1.12475,
2.91838,
2.20138
],
[
-0.202338,
3.7945,
1.60094
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_11843"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1003129340786049794295734
|
10031293407860497942957342478227972930450100247107496770038611228645037380155647386560248960671427125447947694356564439751855000508372932554499709991311058
| 2025-04-16T16:30:40
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.067608
|
[
[
-0.40486765514477163,
-1.0605038521721277,
1.0631707445620142
],
[
0.9890051176608295,
1.057307917714654,
2.5332745765375853
],
[
-1.1180350088170445,
-0.19604174183691886,
-0.0832521412325149
],
[
0.9448994875835361,
-1.7361165909433702,
-0.7372331304139854
],
[
-0.1837029197130441,
1.6548782786959986,
-1.1363910339981658
],
[
-0.9463131573706957,
-0.4139979672210415,
-1.4337256852133633
],
[
-0.8206092929836559,
-1.9153794600580323,
1.5535016765971918
],
[
-1.593795601941623,
-1.986782793540749,
0.8611503937203205
],
[
1.4528189001607945,
1.8133220415279865,
-0.5843486457020539
],
[
-1.7324393149325998,
-2.1015589037448392,
-2.113974046691579
],
[
0.15257052859969117,
-0.1129682607124744,
-0.5017617098233741
],
[
0.4172212210639726,
1.214403056915333,
-1.3036810740258744
],
[
1.1187548529417946,
1.1902839423258231,
0.9063921633198095
],
[
0.8362724073125503,
1.1444610937340662,
1.4455033758327647
],
[
0.2890685857296664,
0.23567263003271,
-0.8021665395947336
],
[
0.15813891318156634,
1.1830985103094949,
-1.9016764032254452
],
[
-0.6161605523235291,
1.033921656481064,
-0.19491340785342542
],
[
-1.3788657573687229,
-0.09539409032468099,
-3.093330651234527
],
[
0.22830940519038928,
-1.4392979725645898,
3.311200582051887
],
[
-0.09562478735743214,
0.7242065536022473,
-2.9533903515369224
],
[
1.9215501720430868,
-0.04139524349119459,
4.507395051739361
],
[
-0.981941105135423,
0.46107750754383753,
-1.3767625983295442
],
[
0.4038420940875226,
-0.412720027079091,
0.5990924410282557
],
[
-1.8916332767620678,
0.8585702295382353,
1.4812397338572434
],
[
-0.014744445787760206,
-0.7675142841677697,
0.4273450047606051
],
[
0.17755302249786192,
-0.1278876806594735,
0.8922337833962657
],
[
0.8185581708691579,
0.8041959796572814,
-0.8495201410541814
],
[
1.4055303448571976,
-1.7938081947727191,
-1.0245246551658056
],
[
0.5758449449271476,
0.8481238169085823,
-0.1818842291954532
],
[
-0.0998749031807293,
-0.07235777740956886,
0.6927719146847071
],
[
1.26314864610999,
1.7724730556536277,
1.732825255457315
],
[
-1.344898654783388,
-2.3491896190691772,
-2.606234681350333
],
[
0.7461184353032169,
0.2376613078375912,
-0.4274352020967183
],
[
-0.5314010748394297,
1.048687133859216,
-0.9259970746932675
],
[
-0.926092475721849,
-0.36189426182032275,
0.01045903158388798
],
[
-0.5002049384933428,
-1.7020280688671137,
0.03919533913621359
],
[
-0.5724495355917312,
-0.03416462607860187,
0.7210973473525747
],
[
1.3805049204961652,
-1.5925770706220166,
-0.3984588742293029
],
[
0.03803469889531422,
1.6542364899582698,
0.8878670181334759
],
[
-1.9523690406852385,
3.292194095312257,
-0.5397226463779534
],
[
0.6116636947490375,
-0.464988949715671,
0.26607216779014287
],
[
1.0360204791098528,
-0.3461509238992123,
0.6483583994697195
],
[
-0.3797091029847644,
0.47091248630849214,
0.4919137218275494
],
[
0.6265549280285012,
-1.3612252399019615,
0.011348516083096949
],
[
0.7097576341825695,
-0.20975737425963745,
0.16674061683128802
],
[
1.4298576071454305,
0.18955056912403906,
-0.14363101858058386
],
[
-0.020288329650931546,
1.7978844205393751,
1.0920859290429297
],
[
-0.1694369968118269,
-0.1620247705320985,
-0.6179471534042336
],
[
-0.2858024014238738,
1.9508339514071573,
-1.3497294159579143
],
[
0.16344884770419396,
-0.6887867535362426,
0.46993679397072874
],
[
-0.5825186805174488,
-1.288607711510028,
-1.1345220411200503
],
[
-0.22504929185914269,
0.1464271360000941,
0.26797628559241793
],
[
-0.16752550711188877,
-0.40139072129402203,
-0.8811455820288842
],
[
-0.3684556843815215,
1.5217418069003974,
1.7802092117894932
],
[
-0.5765647890518975,
-0.41660935355793516,
0.6049769499275661
],
[
0.03999466966341323,
-1.1034733427272254,
0.27501124416821116
],
[
0.0661185501403515,
-0.9967369373863053,
0.707385617699207
],
[
-1.3221628551083071,
-0.7579611720784689,
-0.36287645877367114
],
[
-0.06602011362449715,
0.6810028968860861,
-0.7593401505825077
],
[
1.8683944534817396,
-0.47584732133237956,
-0.028130250836210922
]
] |
[] | null | null | null | null | null | null | 4.900069
| 1.787247
| null |
CO_1134691054319783954454380
|
11346910543197839544543805900102430170526939526478177250474013871573017295933955560338580076816027667012733582261596898070125904118113093350637594830207608
|
896612168173569417148142774505272463626312933623480936349908206019541671980527637961725358294036558410356717696054839550936730120957925189130037631461018
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.14291,
-3.22482,
-6.69986
],
[
-5.24982,
-4.15215,
-5.74191
],
[
-5.68784,
-5.4001,
-5.73322
],
[
-6.35768,
-5.63077,
-6.87454
],
[
-6.32646,
-4.85524,
-8.00501
],
[
-5.59095,
-3.6169,
-7.88169
],
[
-6.91279,
-6.81627,
-7.32825
],
[
-7.28931,
-6.64464,
-8.66501
],
[
-7.01878,
-5.46219,
-9.07813
],
[
-5.3142,
-2.77796,
-8.89156
],
[
-4.91658,
-3.80255,
-4.7397
],
[
-7.15304,
-7.61694,
-6.67107
],
[
-7.9213,
-7.42991,
-9.22306
],
[
-5.77732,
-3.09247,
-9.80136
],
[
-5.19663,
-1.8037,
-8.59185
],
[
-3.88298,
-0.719886,
-6.32562
],
[
-3.22728,
-0.490777,
-5.1111
],
[
-2.0844,
0.313721,
-5.23256
],
[
-1.82402,
0.905844,
-6.5025
],
[
-2.43681,
0.612962,
-7.64809
],
[
-3.63331,
-0.196588,
-7.69175
],
[
-4.36847,
-0.44032,
-8.60818
],
[
-3.74465,
-0.83292,
-4.06247
],
[
-1.80168,
1.11612,
-8.97399
],
[
-4.82746,
-1.07414,
-6.25428
],
[
-1.48072,
0.61564,
-4.48905
],
[
-0.984477,
1.53023,
-6.31683
],
[
-1.22864,
0.327302,
-9.31903
],
[
-1.14304,
1.90361,
-8.67111
],
[
-2.45815,
1.4381,
-9.80806
],
[
-0.338056,
4.6913,
-4.69224
],
[
-0.549849,
4.31946,
-5.89781
],
[
-1.55462,
4.63674,
-6.74161
],
[
-2.10643,
5.76245,
-6.34406
],
[
-1.77484,
6.50981,
-5.18085
],
[
-0.900683,
5.85893,
-4.24612
],
[
-3.03164,
6.55034,
-7.06331
],
[
-3.30938,
7.652,
-6.2427
],
[
-2.58902,
7.61699,
-5.14817
],
[
-0.725543,
6.03726,
-2.91279
],
[
0.0112406,
3.49291,
-6.31109
],
[
-3.65833,
6.33891,
-7.86484
],
[
-3.91041,
8.42919,
-6.68158
],
[
-1.08785,
6.97366,
-2.59441
],
[
0.03016,
5.61202,
-2.39947
],
[
0.444252,
2.91924,
-2.349
],
[
0.405452,
1.52204,
-2.498
],
[
0.639702,
0.839418,
-1.31197
],
[
0.861646,
1.40937,
-0.100534
],
[
0.999465,
2.76732,
-0.00509013
],
[
0.989475,
3.61213,
-1.1889
],
[
1.34122,
4.78181,
-1.2942
],
[
0.140193,
0.940139,
-3.52951
],
[
1.01669,
3.32457,
1.35795
],
[
0.526388,
3.47417,
-3.25005
],
[
0.382552,
-0.114616,
-1.43249
],
[
0.821963,
0.836727,
0.786286
],
[
1.87885,
4.06168,
1.5675
],
[
1.09147,
2.51288,
2.14419
],
[
-0.026742,
3.84147,
1.52677
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_12032"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1003234038796578631526442
|
10032340387965786315264429950190799529704291619584282551444755926228254955006201451270356361280827175814767221916079362534238796503462161665145582044328352
| 2025-04-16T16:07:32
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.42387
|
[
[
0.6062735366341939,
-0.3465303598083425,
1.6121169358396237
],
[
-1.2773980906517248,
-0.40647429519428857,
-2.1541769074178188
],
[
0.3664422890374169,
0.5886633740401629,
0.7166698723443241
],
[
0.13365423919617436,
-1.7565497567013295,
1.2860969298941838
],
[
-1.2595754439485811,
0.25729440587858476,
-0.3659006713796985
],
[
0.3813768864207812,
2.2976427087625417,
-1.2111420763020084
],
[
0.9600292234344533,
1.0261161177789575,
-1.0570433966808603
],
[
1.3908299136348967,
3.4229368685725454,
2.0626222748524965
],
[
0.37055840977966126,
-2.433693248340263,
-0.4078641147243026
],
[
0.7613045444892047,
0.47148489247997993,
1.7094303214029452
],
[
-0.4904913792196099,
-0.23632829528368698,
-1.035677902689038
],
[
0.0897506858430578,
-0.12870466037696068,
0.4722134094255099
],
[
-1.3871786560864665,
-1.0988594020722022,
-1.1101774331902572
],
[
-0.738889639182988,
0.19294337661322145,
-0.9824961656653506
],
[
0.2934236426844031,
-1.6133267943384502,
0.5661010307806843
],
[
-2.2253720932018135,
-0.09658139948947923,
-1.1100343316473853
],
[
0.6602358275280921,
3.0372088279663787,
-0.2452040600700604
],
[
-1.032226120018551,
-1.0758634177737176,
-0.2614825110333041
],
[
0.574483312064669,
-0.28634748820990424,
0.7491712682178187
],
[
-0.8631017783958472,
-0.41426725830626415,
-1.3925731506117005
],
[
1.5361777170889048,
-0.5623413629725028,
0.3913905252935062
],
[
0.11452806752977875,
0.6013083467375758,
0.32073869173138675
],
[
0.9160580220792518,
-1.341607319297333,
1.0305132379144772
],
[
-0.29751201040015096,
1.4922065157337032,
1.2645493066659792
],
[
-0.11878251976346593,
-0.5473764107164081,
0.02117178653969833
],
[
0.24177482673360148,
0.07775140465272465,
0.36946129795097626
],
[
0.49754238251384636,
0.39850484017943755,
0.04827118589798435
],
[
-0.15287017455764426,
-1.1634719168840864,
-1.5684362739805562
],
[
0.263082646467236,
0.1281643436423593,
0.37667404935276194
],
[
-0.21202661781675555,
-0.40254247189362174,
0.12129069953307625
],
[
0.3365449076031529,
0.15919526275258478,
-1.1232647197474561
],
[
0.7113577696165013,
0.37867270090154026,
-2.593689446091892
],
[
2.1852733063249348,
-1.6300176379297886,
0.9667810144117756
],
[
-0.5535948232157532,
0.9447867409133947,
-0.5904629843520376
],
[
-2.2780508066202536,
0.8792982712027189,
2.263458785657704
],
[
-0.9860433493644192,
-0.11269203137062761,
1.8623755158603374
],
[
-0.0853132370909101,
-0.017038363519997685,
1.6819244702987988
],
[
-0.4726340412333457,
-0.4398117509909867,
-0.2202610275064392
],
[
1.411475563501969,
-0.778732577846853,
-0.9888750253491277
],
[
0.01587794009961781,
1.3306578830624336,
-0.46555701947676886
],
[
-1.2173344703390132,
0.1505410885371434,
0.6857989667774917
],
[
0.053512171495410044,
-0.17080730249508566,
-0.22409788341956366
],
[
0.583919341073438,
0.28439089984190946,
-0.056956148627195155
],
[
0.4414769325807694,
-0.7754455787711882,
-0.25218091074662685
],
[
-0.39674078843276145,
-0.14505596303475737,
-1.3959121866120463
],
[
0.6023577580519703,
-0.03838868007545476,
0.2643341345058071
],
[
-0.3687965262381801,
-0.3224363963990949,
1.197890006149987
],
[
-0.3032842062703589,
-3.9889294890934788,
0.2455821950560736
],
[
0.005723974986670505,
2.08846294436686,
-0.9816592384600691
],
[
0.8812583286990255,
-0.6888344540505332,
-2.0429479809127975
],
[
-2.0928036911673096,
1.3311522338469002,
2.9286381210304637
],
[
1.3857086129642364,
-3.0585569763166407,
0.13327133415873216
],
[
0.2974656108089773,
-0.3968114719221194,
-2.2665549826762064
],
[
1.1696296196379705,
2.4302588113113357,
-1.091530868513002
],
[
-0.17151673923489935,
1.9684701324635285,
-1.8978256707990722
],
[
0.40274107948948656,
2.7714258987492535,
0.5473937563579684
],
[
-0.14462969389341454,
-0.9849332283045639,
1.1062746638392038
],
[
-0.4616325680737652,
0.1838980581805967,
-0.04998623620725281
],
[
-0.602119255480517,
-1.5246038377578366,
1.1481904066695172
],
[
-0.4519363544415925,
0.09052907150807343,
0.9936017126742924
]
] |
[] | null | null | null | null | null | null | 4.231467
| 1.779806
| null |
CO_1107320377880371772662908
|
1107320377880371772662908328703390302874551331825881951002193219716105637160968600308566144722003533653505451003029666923194753081662036878326853134236272
|
8629586640150943481956397778520022670327635583729355998036721907013765191132001355636761274079752873860004927266366445969253724115372661173163856983615117
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-4.57965,
-3.55129,
-6.29063
],
[
-4.33403,
-4.45195,
-5.23807
],
[
-4.80086,
-5.73002,
-5.25794
],
[
-5.61278,
-6.02594,
-6.29139
],
[
-5.93909,
-5.20721,
-7.32436
],
[
-5.35602,
-3.94258,
-7.31526
],
[
-6.41194,
-7.19666,
-6.49719
],
[
-7.09029,
-6.98492,
-7.70961
],
[
-6.95229,
-5.69512,
-8.1282
],
[
-5.60333,
-3.16623,
-8.4526
],
[
-3.73874,
-4.11318,
-4.34633
],
[
-6.192,
-8.12891,
-6.17989
],
[
-7.82337,
-7.68717,
-7.92287
],
[
-6.03101,
-3.77237,
-9.11756
],
[
-5.56882,
-2.10828,
-8.55432
],
[
-3.18209,
-0.671435,
-6.52634
],
[
-2.03379,
-0.44431,
-5.87329
],
[
-1.49231,
0.875668,
-6.17969
],
[
-2.17716,
1.73614,
-6.98339
],
[
-3.39575,
1.50406,
-7.51579
],
[
-3.98963,
0.174782,
-7.39385
],
[
-4.93621,
-0.325059,
-8.00683
],
[
-1.52051,
-1.15985,
-5.06119
],
[
-3.80908,
2.3645,
-8.68118
],
[
-3.61317,
-1.58322,
-6.35289
],
[
-0.587573,
1.10803,
-5.79438
],
[
-1.69937,
2.66794,
-7.23079
],
[
-3.66625,
1.85128,
-9.58328
],
[
-3.15632,
3.23662,
-8.80144
],
[
-4.81527,
2.80121,
-8.6559
],
[
-0.214541,
4.88131,
-4.59149
],
[
0.159134,
4.82,
-5.87224
],
[
-0.491179,
5.3034,
-7.02401
],
[
-1.62361,
5.89535,
-6.74895
],
[
-2.03099,
6.14599,
-5.469
],
[
-1.33781,
5.58942,
-4.36615
],
[
-2.59794,
6.46972,
-7.59236
],
[
-3.54071,
7.02526,
-6.69887
],
[
-3.28412,
6.85397,
-5.41842
],
[
-1.82448,
5.61634,
-3.06131
],
[
1.17917,
4.40372,
-6.14943
],
[
-2.49784,
6.7262,
-8.56314
],
[
-4.53515,
7.33883,
-7.05276
],
[
-2.5407,
6.35533,
-2.91177
],
[
-1.17239,
5.48597,
-2.20465
],
[
0.199544,
3.08637,
-2.43616
],
[
0.449151,
1.81259,
-2.8417
],
[
0.392345,
0.932927,
-1.81483
],
[
0.269773,
1.28985,
-0.497214
],
[
0.133547,
2.60377,
-0.0963077
],
[
0.117338,
3.64406,
-1.2159
],
[
-0.188607,
4.89739,
-1.0614
],
[
0.649364,
1.49281,
-3.98003
],
[
0.111077,
2.91327,
1.33477
],
[
0.229687,
3.69235,
-3.21056
],
[
0.318882,
-0.133047,
-2.08832
],
[
0.383535,
0.484632,
0.167615
],
[
1.02174,
3.5127,
1.57227
],
[
0.250572,
2.06043,
1.92212
],
[
-0.751651,
3.55378,
1.4589
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_11437"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1003206164676810240807805
|
10032061646768102408078053930104058214705869939925952407394791397778817956893513241481124583454812890290148081300716913326754711111366910120426045496062748
| 2025-04-17T17:35:57
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.217508
|
[
[
1.350288812898232,
-2.1101363234963766,
-1.396866196897859
],
[
2.0991608687991365,
-1.0958152419783806,
3.1828515073269115
],
[
0.32233318983181153,
-0.8876805524867035,
-0.5000618369504709
],
[
-1.5174184057415083,
1.06212566965801,
-0.6723474217475277
],
[
-2.8004885211834307,
0.8733790710202878,
-3.1983021375466927
],
[
0.8572302787277069,
2.0932503414374857,
2.15496179769842
],
[
1.9258518911500258,
0.41164633186651234,
2.7601078676311985
],
[
-0.14633997415125394,
-1.587807019192951,
-0.08516840098388209
],
[
0.6028607816572171,
-0.09875480837697698,
1.0694975673211107
],
[
-1.5341135857432366,
-0.08810415081795227,
-1.5022019416827899
],
[
-1.8080706485456244,
1.3677949016429014,
-0.8345508523876968
],
[
-0.10835215185225626,
-0.25359111140547413,
-0.31525399987003966
],
[
-0.4433632711004452,
0.9531950406597197,
-0.33440445543461966
],
[
0.8389479725232167,
-0.6717923612176001,
0.04420796936249877
],
[
0.32897136685691436,
0.14811226507767117,
-0.34927053753382103
],
[
-0.969218077050989,
1.6805671738467103,
0.9218774848227113
],
[
-1.2530925104154422,
0.06670960287651659,
0.6939644275419734
],
[
-0.8688518585730659,
1.0251577710827542,
-0.576894356241542
],
[
2.0533987299528405,
-2.4640437846602885,
2.1359943386523
],
[
-2.722446143393533,
1.7692554391442032,
-1.150865971880184
],
[
1.283321627244546,
0.0841814339791046,
-0.14928873321649427
],
[
0.22307492420854869,
-0.8046296206962873,
-0.008269491249739228
],
[
1.3601454737148369,
-0.6194779062719246,
-1.2015195816464668
],
[
2.169879049440224,
0.440570622809247,
0.4879805976037656
],
[
0.04251503474621961,
-0.2833440903737492,
-0.300950783839468
],
[
0.4981277979165044,
-0.67543494594525,
0.5292979158002509
],
[
-0.1991318678808751,
0.7697865632121607,
-1.1557184151066602
],
[
-0.7685116585574833,
-1.1624008235177417,
-0.5725319273891422
],
[
-0.7038601160520889,
0.28533623730694235,
0.07557582756003188
],
[
-0.13441788106586383,
-0.14418304362323842,
0.29731557100948125
],
[
-0.583117105151277,
-0.34693104412838405,
-0.6045996822236309
],
[
-2.9374843982261845,
1.6302648133220219,
-0.9138334435491512
],
[
1.1501027636515333,
-2.206417643386864,
1.8150175779904996
],
[
-0.4294169416449754,
1.033843601094043,
-1.6336775682989986
],
[
0.04092565361005507,
0.5896390663779263,
1.1238024346358237
],
[
-0.10196722119393292,
-0.6304750430211148,
-0.12965867066277376
],
[
-0.38441627646317383,
-1.6161107698088686,
1.079532020963708
],
[
-2.6865319925430615,
1.007751419777056,
-2.4140796641460245
],
[
1.0098415695850647,
-1.2720469602303917,
1.6550690807531616
],
[
0.839316567406372,
1.0591595649512093,
-1.5215423320224548
],
[
1.7227734561731576,
0.07246228489996928,
0.49559099783831967
],
[
0.5239120940957971,
0.9127103132581258,
-0.8417492936351951
],
[
1.836114214538138,
0.20566120100518742,
1.1122242188943652
],
[
-0.1793313843988253,
-0.05609493752372938,
-0.12026600575790525
],
[
0.5201090621837151,
-0.23195632632842916,
0.8851871165124194
],
[
1.0785303101636043,
1.791362459312726,
0.8396027704921157
],
[
0.017911803300763432,
1.2835644662263892,
-3.2818517565319656
],
[
-0.4246169689842188,
1.7552835248674323,
-1.456296701293622
],
[
-0.7548129381352859,
-2.1900173392916598,
1.4303909856234076
],
[
1.0194640642406063,
-0.05831474600240075,
1.9093388403846798
],
[
1.309569919335575,
-1.2556596653663574,
0.9069732423120773
],
[
-0.14992748646695,
0.5792967275976348,
0.0354681944059576
],
[
-0.02696752911832432,
-1.9301969743608653,
1.9734136403081963
],
[
-1.0802822199611883,
0.07013449980258545,
-0.5892964899571115
],
[
-1.262038525050135,
0.015572916992781037,
-1.4218786120277214
],
[
-0.04849928108450147,
-0.5145150927805385,
0.40977863991151375
],
[
-0.9298694891715906,
-0.16348917632082155,
-0.6232766017736164
],
[
0.1697435810264041,
0.209649397640925,
-0.6904649443571956
],
[
-0.6087582997876978,
0.43395326055401645,
0.2491666718844966
],
[
1.3712943848276793,
-0.2619803309460829,
0.2727532752781073
]
] |
[] | null | null | null | null | null | null | 4.339892
| 1.826622
| null |
CO_2044869127348883615828596
|
2044869127348883615828596820532607451252898175221804633102292920186404170915183893065243388996653536626597684689255754127675803556785875906273750087331846
|
9949251268479445907740448079785284553908904828967266699689625420898220520459776488208157432009090433552173922273683441094564245412498362384306235483079226
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.07455,
-2.30733,
-4.85008
],
[
-1.54761,
-1.69864,
-3.79323
],
[
-1.04127,
-1.76826,
-2.52773
],
[
0.0155063,
-2.63392,
-2.44268
],
[
0.685994,
-3.3255,
-3.44085
],
[
0.0233545,
-3.16799,
-4.74438
],
[
0.748988,
-2.90428,
-1.36688
],
[
1.90476,
-3.57245,
-1.76747
],
[
1.84093,
-3.89551,
-3.06688
],
[
0.725174,
-3.52251,
-5.8042
],
[
-2.37429,
-1.07859,
-3.82269
],
[
0.66018,
-2.42742,
-0.46366
],
[
2.58367,
-4.12772,
-1.07772
],
[
1.59007,
-3.98143,
-5.65937
],
[
0.258372,
-3.50105,
-6.71617
],
[
-1.84197,
-1.29897,
-7.28253
],
[
-2.60172,
-0.133889,
-7.11987
],
[
-2.70601,
0.625109,
-8.29002
],
[
-2.23523,
0.257957,
-9.52641
],
[
-1.34436,
-0.829638,
-9.61285
],
[
-1.23489,
-1.68764,
-8.44577
],
[
-0.557242,
-2.72153,
-8.45856
],
[
-3.24479,
0.196357,
-6.09987
],
[
-1.1105,
-1.38655,
-10.9936
],
[
-1.60929,
-1.76962,
-6.34549
],
[
-3.37516,
1.41637,
-8.28824
],
[
-2.6291,
0.795826,
-10.3394
],
[
-1.65987,
-2.29263,
-11.0125
],
[
-0.0358689,
-1.69737,
-11.1346
],
[
-1.37151,
-0.695745,
-11.8115
],
[
-4.89747,
3.41409,
-5.54067
],
[
-4.49657,
4.19786,
-6.55325
],
[
-5.29759,
4.82376,
-7.54673
],
[
-6.4694,
4.18778,
-7.53157
],
[
-6.94812,
3.11773,
-6.76177
],
[
-6.17848,
2.88951,
-5.5804
],
[
-7.53468,
4.51942,
-8.38306
],
[
-8.50626,
3.57657,
-8.11149
],
[
-8.25808,
2.7833,
-7.14529
],
[
-6.65871,
2.14561,
-4.52547
],
[
-3.56186,
4.67864,
-6.55274
],
[
-7.56574,
5.01685,
-9.23651
],
[
-9.49748,
3.53628,
-8.73152
],
[
-7.63492,
1.92023,
-4.44799
],
[
-6.03664,
2.03772,
-3.75663
],
[
-2.52012,
3.74917,
-3.57276
],
[
-1.70123,
4.8891,
-3.51345
],
[
-0.678524,
4.86961,
-2.57682
],
[
-0.736766,
4.07488,
-1.50177
],
[
-1.76325,
3.1303,
-1.4314
],
[
-2.80701,
2.98454,
-2.48036
],
[
-3.69397,
2.12715,
-2.46925
],
[
-1.75306,
5.80908,
-4.38952
],
[
-1.87327,
2.07593,
-0.311177
],
[
-3.20871,
3.72707,
-4.28382
],
[
-0.11509,
5.72419,
-2.68273
],
[
0.103937,
4.16095,
-0.759323
],
[
-1.66109,
2.37804,
0.739974
],
[
-1.24746,
1.18252,
-0.580549
],
[
-2.9861,
1.81497,
-0.36527
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_5184"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1000880225622033427245138
|
10008802256220334272451386335138464831114504219171003130002508906040479144214773327454038973475368097871294825534766692484624075803173528852018112953148269
| 2025-04-16T20:03:00
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.775204
|
[
[
2.3925363773282102,
-0.3389542172158699,
-2.135079356059998
],
[
1.155852843828752,
-2.26021515068594,
-0.17811675584856965
],
[
-3.172370403414138,
3.527873663601591,
-0.35733712814140933
],
[
0.9103339603643734,
-1.0429370536819973,
0.34625803323584675
],
[
-0.035724519624114014,
0.9362006483410773,
-1.811982090717458
],
[
0.9390279879153958,
-1.9437048927258997,
-0.7235040551190576
],
[
-1.3352848329486269,
0.8479893881864905,
2.496488807198712
],
[
0.9181178170145299,
-0.3998356845281468,
-0.12963742225186245
],
[
0.2772228134671414,
-0.5627142942660479,
1.652632018113948
],
[
-1.1724829776746295,
0.44743082404632084,
1.9749140383031567
],
[
0.17720957879496924,
-0.14726579776953158,
0.5230534848385653
],
[
0.07364439037229946,
-0.12137265768944838,
-0.9518507534388013
],
[
-0.9277186296181211,
0.8327208872030917,
-0.7961606112045015
],
[
-0.5513268805817522,
0.7654024523078108,
-0.7256505782621367
],
[
0.4362385488295778,
-0.4960940214435666,
0.30752955204222704
],
[
-0.5161846107807113,
-0.7625100665776411,
-2.3362367612340695
],
[
0.3636440034127117,
0.4376131909232266,
1.787346943291531
],
[
0.6061000802185914,
0.38743701994088914,
0.5456938834850651
],
[
0.00848900034368403,
-0.8636568389257748,
-1.6871151535356999
],
[
-2.1148066374864705,
1.18130323640801,
3.2365102494935054
],
[
0.41104703995060615,
0.08613021680839728,
-1.3103331275642254
],
[
-0.5269389085480586,
-0.16593014172938592,
0.7393926627882348
],
[
0.49856577536590035,
-0.6574214971849435,
-1.1446518957912288
],
[
-0.5325805784655258,
0.9287463588805652,
-0.02977253617913419
],
[
0.5006038882492283,
0.20235728992900126,
0.8619526296424814
],
[
-0.8295162799248378,
-0.39225303732008904,
-0.6304837158418951
],
[
0.8508123913504191,
-0.17048770904933827,
0.34890367721482196
],
[
0.945623668118676,
0.6065554033095477,
-0.4926639208250297
],
[
0.2819226150478877,
-0.4206760392217328,
1.6406765346685546
],
[
-0.29031790556304254,
-0.5833816261850706,
-0.9755448998100855
],
[
-0.7174590990353149,
0.8366800298892157,
3.1522928233081635
],
[
0.4127711967216937,
0.040848682325631505,
0.07505415739010775
],
[
1.0411808074740234,
0.6846021175098354,
0.08207740765784782
],
[
-3.4829657976021373,
-3.1538886223317055,
-2.038303685385044
],
[
4.470405471112155,
1.4922325341960438,
0.1577412643487979
],
[
1.9134887851279665,
-0.7153255851234056,
-3.7740603542660387
],
[
2.576608325565448,
1.8572932428831876,
1.2330886492860986
],
[
-2.051703193490327,
-1.1266471198517027,
-0.8473172445760313
],
[
-1.8795303553634122,
-0.13457659368614,
0.7222421596955503
],
[
-1.7333933252184128,
-0.3976466645632448,
0.8125175511958053
],
[
-0.19064247726025602,
0.048785050529206384,
-0.2847911505209119
],
[
-0.9754625080126744,
-0.12181670611339045,
0.2317173901159369
],
[
0.09726828689526464,
-0.09960127568511655,
-0.005380271099154402
],
[
0.6006969128725774,
0.6547849596677875,
0.8264070736751653
],
[
-0.4506397677349647,
-0.04987956051165735,
-0.07296053845378711
],
[
1.4311628666728384,
-0.32609936225557806,
-2.2890913074733445
],
[
1.0863618673280513,
1.4548396674025623,
0.5340939856916563
],
[
0.49727352506966266,
-1.3441614650170781,
0.8734918176904294
],
[
-1.8251821239447985,
-1.0237050736020843,
0.2782514100116635
],
[
-0.5771502044545553,
0.7907704530896579,
-4.1645454370701005
],
[
-0.8366583478372656,
0.32590422378802536,
1.7259737270410216
],
[
0.7451644250174039,
0.2759054119906414,
0.812279048624352
],
[
-0.17763498065423405,
-0.6245688520698541,
-1.0861537196293287
],
[
2.5104954127586034,
0.6373829447724794,
3.1924740019824527
],
[
-1.173619117196825,
-0.1732539052371571,
0.6666103508014792
],
[
0.11261397598360656,
0.7961866296668418,
-0.34868642305428005
],
[
1.1898719833387676,
0.21875932858836164,
0.5256076305583103
],
[
-0.27698170904945413,
-0.5214273309422931,
0.40965548585643613
],
[
-1.705124265885616,
0.506284585860206,
-0.7898121063934547
],
[
-0.3729711885206903,
-0.6670049641469747,
-0.6557216243120402
]
] |
[] | null | null | null | null | null | null | 5.121791
| 1.883487
| null |
CO_8276148779573333478278958
|
8276148779573333478278958674385972540721113520029575155240991844739744234114106158960028258725482091001613214373276966345434769561337525503317934237559503
|
570675316720528711116106997034985005979442075799997124186937508332936641758215624733816904059057024800636680613806874410241750906905931054337266822506443
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-7.11512,
0.17186,
-7.84327
],
[
-7.54815,
0.647609,
-6.69203
],
[
-8.48712,
1.48517,
-6.53082
],
[
-8.96328,
1.94875,
-7.73475
],
[
-8.5203,
1.58172,
-9.00819
],
[
-7.41411,
0.74622,
-9.03651
],
[
-9.93041,
2.84474,
-8.00611
],
[
-10.0835,
2.97045,
-9.35066
],
[
-9.21945,
2.26564,
-10.0568
],
[
-6.71228,
0.318141,
-10.1946
],
[
-7.08314,
0.201524,
-5.8281
],
[
-10.4397,
3.28755,
-7.21958
],
[
-10.8354,
3.6117,
-9.70277
],
[
-6.59225,
0.995113,
-10.9154
],
[
-5.80245,
-0.107821,
-10.0552
],
[
-4.24272,
-0.412434,
-7.87385
],
[
-3.84251,
-0.268791,
-6.602
],
[
-2.52389,
-0.665824,
-6.44666
],
[
-1.77271,
-1.23443,
-7.42983
],
[
-2.11636,
-1.4864,
-8.77282
],
[
-3.4464,
-0.883657,
-8.9973
],
[
-3.87841,
-0.70484,
-10.1532
],
[
-4.51266,
0.193918,
-5.6363
],
[
-1.23175,
-2.19024,
-9.75884
],
[
-5.26876,
-0.289244,
-8.12169
],
[
-2.03355,
-0.432879,
-5.51593
],
[
-0.81151,
-1.54733,
-7.08387
],
[
-0.597782,
-1.39731,
-10.1075
],
[
-1.71285,
-2.51101,
-10.7427
],
[
-0.58137,
-2.8198,
-9.12185
],
[
1.69497,
1.37409,
-3.17273
],
[
2.39558,
0.793532,
-4.14809
],
[
3.66972,
0.9458,
-4.46215
],
[
4.33664,
1.84756,
-3.64345
],
[
3.71154,
2.38974,
-2.52922
],
[
2.35513,
2.12066,
-2.19505
],
[
5.6251,
2.13795,
-3.77998
],
[
5.92651,
2.99523,
-2.66687
],
[
4.86784,
3.15763,
-1.92031
],
[
1.91995,
2.72388,
-1.09713
],
[
1.84519,
0.0479333,
-4.71756
],
[
6.33059,
1.86986,
-4.48156
],
[
6.88407,
3.48092,
-2.52181
],
[
2.71001,
2.96654,
-0.543158
],
[
1.16757,
2.31042,
-0.554245
],
[
-1.34757,
0.485475,
-1.9173
],
[
-2.11015,
0.24371,
-3.06035
],
[
-3.35635,
0.838117,
-3.06449
],
[
-3.86215,
1.1654,
-1.79861
],
[
-3.23107,
1.0159,
-0.570825
],
[
-1.7736,
0.841555,
-0.694465
],
[
-0.9836,
1.01503,
0.222962
],
[
-1.51094,
-0.279132,
-3.98991
],
[
-3.99774,
1.20188,
0.627476
],
[
-0.31103,
0.516426,
-2.17919
],
[
-4.00095,
0.38032,
-3.74125
],
[
-4.98181,
1.30636,
-1.89948
],
[
-4.04054,
0.255888,
1.15352
],
[
-4.94374,
1.64696,
0.610401
],
[
-3.42097,
1.86777,
1.35919
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_19942"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1000931320864876281757408
|
10009313208648762817574086858008724804065816293709937764288363515817088579876980392549123250573831627693316608347934538081345660053938338783825497090511057
| 2025-04-16T15:14:03
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.467541
|
[
[
-0.9743827418255496,
0.3583904422251548,
0.41689599028471813
],
[
-0.12487821184877233,
0.0039348848064021695,
-0.44316379622250246
],
[
-0.7875615094010138,
0.11688707478197101,
-0.5590760459487882
],
[
0.87499221568539,
-1.1113526004059633,
0.8253489895399908
],
[
-1.2494369164566221,
-0.4856302631723534,
-1.0228464643448525
],
[
1.6718943530665917,
-1.4761357788281435,
0.3496803283156816
],
[
-0.23270132163344134,
0.9248696079918522,
-0.07580088725927596
],
[
2.4222884890144067,
2.5608237917456322,
2.2256973239810676
],
[
-1.4319911210573397,
-0.9036515519532919,
-0.3052568393567969
],
[
-0.4277907877487032,
1.5153629472166201,
-0.01910327541953613
],
[
-0.24758691757939796,
0.422371575684246,
-0.21618957179121248
],
[
-0.7770760690778503,
0.1390426627468621,
-0.53509136008137
],
[
0.18464348712664794,
-0.3564897935511918,
-0.7849770088085385
],
[
1.1221285802252607,
-1.2538340365921425,
-0.020610047937770045
],
[
-0.28857163309896566,
-0.3194338658450179,
0.3740591938875562
],
[
0.2484806517607892,
-0.8771344024180792,
0.5151568815182673
],
[
0.7075981018083198,
0.4710165601578535,
-0.21299320369269975
],
[
-0.9609962429514365,
-1.0674160903338823,
1.344079073219667
],
[
1.1023588852569801,
-0.009884977576451926,
-1.00072209853477
],
[
1.2003444144307607,
0.9597516931694895,
1.6808056764181634
],
[
0.2569782815611495,
-1.000058627745091,
-0.6939514183108033
],
[
-1.845923174840452,
1.6617948532681435,
-0.7027630042234038
],
[
-0.2720355993585525,
0.29430133214735105,
-0.02116875105242529
],
[
-0.5410452515469215,
-1.0793672373688858,
-0.16811569256597583
],
[
0.8860500621800411,
-0.7495702179737042,
-0.17329206564858965
],
[
-0.6553877207120057,
0.4227700917990925,
-0.6600320162397593
],
[
0.1471942469980956,
0.4764977828908885,
0.20088421131949813
],
[
0.105628018845221,
0.6933790121393154,
0.22881329607771417
],
[
0.13842862703562972,
-0.14402172915672823,
-0.5235998725477129
],
[
-0.3691881040964025,
-0.19490560231472331,
-0.1794939997884525
],
[
0.0787565845811404,
2.2766197911915342,
-1.281300860002778
],
[
0.25221516838870833,
-0.8198330755238353,
-1.458534289054893
],
[
0.41295332595807627,
-0.7083829920889206,
-0.09410184002844331
],
[
0.5372118647621091,
-0.6173834200535259,
0.1310905533735713
],
[
-0.709358684426684,
2.7933941537852935,
-0.040929729835821715
],
[
-0.07356113129281032,
-3.2425638783980286,
1.6408152998010364
],
[
0.6705564842564332,
-1.102770844244036,
-0.8765966875297119
],
[
-0.6517668180363062,
0.2287343734086151,
0.9266605454829467
],
[
0.3171286300816623,
0.17884570643513859,
0.07353511283046996
],
[
0.6420619315833535,
0.43573552522433084,
-0.8180161195704005
],
[
-0.3144782160512581,
-0.1840186103894404,
1.1204243709419672
],
[
-0.5323247302525123,
0.4841645564605134,
0.2344939936886919
],
[
0.04130899228853631,
-0.8041439427326007,
-0.18960043784352473
],
[
-0.24945937958582562,
0.18444054312039318,
-0.22503845083316756
],
[
-0.13511474221554637,
0.8412332607987781,
1.1305845804858763
],
[
0.7805408609795078,
0.11516682078023446,
1.561181459397987
],
[
0.7479137092047015,
1.4825233113327012,
-0.908035662857642
],
[
0.4638441373726954,
-0.606139107912102,
0.6728504453527745
],
[
1.124413868500822,
-1.0082674526134732,
2.002792820700848
],
[
1.132223743613319,
0.04854004334216802,
-1.5037760586543818
],
[
-0.9873789637645574,
-1.073317944874753,
-1.0239869402774382
],
[
-0.22296261117944613,
-0.6595073105825621,
0.8317538676861085
],
[
-1.7782534907035765,
-1.1779381819453243,
-1.36111682964221
],
[
-0.31196873535853076,
0.6142221768791726,
-2.1925844942425745
],
[
0.03204234346960294,
0.12441811870638703,
0.6654135015338228
],
[
0.07794394127404328,
1.8270858081060346,
-0.38017049705026673
],
[
-1.270841438141955,
0.12341684154732235,
-1.2903379392556618
],
[
0.7360189355047687,
0.5234827894671813,
1.7145125943800945
],
[
0.38030752761859254,
0.2782761275508868,
0.3134669651482962
],
[
-1.0724246443344008,
-0.548313075360661,
0.7813691153640091
]
] |
[] | null | null | null | null | null | null | 4.168816
| 1.417753
| null |
CO_8604361740393757470051423
|
8604361740393757470051423504359536899770608221575118751424252555698435074193735045588999913616943478016571262923339599066480659579062455860134942297414197
|
835619235771600960229072252871715864107333670422585521754759605494774640086906498704768432059785005306192440732840218328953949633138236598944532359482317
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.21905,
-1.49628,
-4.94064
],
[
-0.0946846,
-1.38119,
-4.18014
],
[
0.541456,
-0.252311,
-3.84769
],
[
-0.139328,
0.802026,
-4.37739
],
[
-1.33132,
0.808561,
-5.08826
],
[
-1.98548,
-0.403389,
-5.36891
],
[
0.217514,
2.09786,
-4.25762
],
[
-0.818705,
2.81645,
-4.92628
],
[
-1.71025,
2.08157,
-5.4458
],
[
-3.13284,
-0.610213,
-6.03278
],
[
0.335892,
-2.3465,
-3.83537
],
[
1.0558,
2.38592,
-3.72491
],
[
-0.904197,
3.89144,
-4.683
],
[
-3.8405,
0.187454,
-6.20741
],
[
-3.35408,
-1.56373,
-6.30662
],
[
-1.66146,
-4.05985,
-4.9483
],
[
-0.664937,
-4.95355,
-4.60856
],
[
-0.799575,
-6.26219,
-5.12855
],
[
-2.1007,
-6.79095,
-5.40159
],
[
-3.09131,
-5.94859,
-5.77566
],
[
-2.82504,
-4.50558,
-5.50823
],
[
-3.64328,
-3.67519,
-5.84863
],
[
0.361831,
-4.68675,
-3.97925
],
[
-4.35635,
-6.31462,
-6.40437
],
[
-1.65697,
-2.87233,
-4.87107
],
[
-0.132603,
-6.87324,
-4.60755
],
[
-2.16316,
-7.88575,
-5.55447
],
[
-5.28126,
-5.88932,
-6.01775
],
[
-4.51533,
-7.39314,
-6.25452
],
[
-4.26547,
-6.05175,
-7.46562
],
[
-4.93358,
3.77977,
-6.12288
],
[
-5.10419,
2.48153,
-6.02358
],
[
-4.97249,
1.55307,
-6.98981
],
[
-4.44025,
2.04799,
-8.11963
],
[
-4.13699,
3.36582,
-8.31876
],
[
-4.58799,
4.32462,
-7.37159
],
[
-3.98728,
1.45421,
-9.29105
],
[
-3.45854,
2.46836,
-10.1079
],
[
-3.60849,
3.64428,
-9.55639
],
[
-4.6938,
5.60569,
-7.66054
],
[
-5.35312,
2.07537,
-5.07476
],
[
-3.71825,
0.468,
-9.42369
],
[
-3.03001,
2.40343,
-11.0956
],
[
-4.05647,
5.89964,
-8.39614
],
[
-4.83023,
6.25133,
-6.9256
],
[
-3.55591,
4.55074,
-3.67043
],
[
-3.29458,
3.57595,
-2.63582
],
[
-2.22342,
3.91631,
-1.81506
],
[
-1.82279,
5.20215,
-1.58987
],
[
-2.35957,
6.23441,
-2.27397
],
[
-2.99957,
5.91293,
-3.55234
],
[
-3.04489,
6.68159,
-4.52563
],
[
-3.74848,
2.49249,
-2.35443
],
[
-1.72866,
7.57744,
-2.18474
],
[
-4.06006,
4.30395,
-4.57112
],
[
-2.02815,
3.03947,
-1.24724
],
[
-1.01893,
5.29628,
-0.763879
],
[
-1.10958,
7.58538,
-1.3403
],
[
-2.53393,
8.32686,
-2.2042
],
[
-1.0251,
7.84027,
-3.05932
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_2052"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1000989812224894889965043
|
10009898122248948899650433710318050133007177090255111058922585687697175692369615307284668533238034523542684106623469555427626643371936138317972800031878855
| 2025-04-16T15:45:35
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.764242
|
[
[
1.1085295972420346,
0.7109501470398357,
-1.4610147157980067
],
[
-2.670894896676508,
-0.7142848466297915,
2.653219687926626
],
[
0.2772579383913009,
1.0383664771308747,
-0.3162448696441682
],
[
-0.9799637019975559,
-2.1068319787791516,
-2.415124739050029
],
[
0.558703114655243,
2.115040803647534,
1.0887078653490736
],
[
-1.0242384520800616,
-0.930992619462616,
0.15240747956902492
],
[
1.1684544524222644,
0.032190258428007865,
0.7686721057419155
],
[
-2.8467189923518537,
-0.6349719005956064,
-2.777128278412181
],
[
1.3937743362897468,
-0.22529603361033707,
2.659650584535084
],
[
2.8162123452577856,
0.2933820131446585,
-1.6177065688324104
],
[
-0.036470642395827625,
-0.19446545666013226,
-0.3442684881488876
],
[
0.22873697525484912,
0.22426093245022988,
-0.7350562523981756
],
[
1.796358004082074,
0.47067832014742894,
0.5949728511576992
],
[
-1.0338132462213125,
0.11031784668207015,
0.5403123981910014
],
[
-0.823462651020315,
-0.20503805883213594,
1.0713578873784462
],
[
0.14434132260247562,
0.13225704776849728,
1.169646965279531
],
[
0.477048507010426,
-0.28062602834126,
0.26376389653951426
],
[
-1.0208733976173756,
-0.11564252500002399,
1.5556612089714414
],
[
2.596182882066176,
-0.1989566769011167,
-1.538658143832019
],
[
-1.9273045886306954,
1.4286650942881642,
-1.0262592193218292
],
[
-1.6485948200408027,
-0.33059882167630356,
-0.10867738263151071
],
[
1.0137660209880683,
-0.24628252533406816,
0.4935442121342117
],
[
0.7953974029758512,
0.5128022106764651,
-1.561775547621425
],
[
-2.019292862235024,
-0.245320709509553,
-0.006724645048280593
],
[
-0.5314010748394297,
-0.271565966113309,
0.30074653891009623
],
[
0.7765860547037737,
-0.2086680679696546,
0.15556438633298814
],
[
-0.0027100917101922544,
-0.18132439861409655,
0.09035344688727605
],
[
0.9885584673906536,
0.11455798876147016,
0.378947195679231
],
[
0.25451346589543977,
0.29496393565495216,
0.28912539270577625
],
[
0.07382608596764294,
-0.2753152265365543,
-0.26268109486511654
],
[
0.08224869586825516,
0.5535644683430228,
-1.002773220649268
],
[
1.1475486179317884,
0.13778033368231585,
-0.30957720502841307
],
[
0.11081956936420001,
0.15826119995456603,
-0.004593429433878138
],
[
1.8182178488583634,
1.2638598174139597,
0.19878929146006047
],
[
0.4943898121602732,
-0.617912462121113,
-0.9779993080908591
],
[
-1.004455747880611,
2.095700413307869,
-0.026134201133666615
],
[
-1.0713969150719567,
-0.04139775860922082,
0.09492185523320354
],
[
0.24512080099057126,
-1.3991428123526404,
3.0450707400035566
],
[
-2.7051395295268064,
-1.7838864878002636,
-1.3563424418027548
],
[
1.3631549425255378,
0.38544920941808597,
0.6969522143007243
],
[
-0.09506062036568541,
-0.24940951086633995,
0.5923146315885929
],
[
-0.31419114568343615,
0.07163706600274099,
-0.46142008396465223
],
[
0.9540579863273416,
0.7203558211758744,
-0.5232312776645578
],
[
-0.03987715294184262,
-0.557822823346061,
0.3794124925140843
],
[
-0.6531241144883948,
-0.762497057346471,
-0.029732771295857344
],
[
-0.36212756069930796,
-0.17513547370540383,
1.462571487128038
],
[
0.09543702078754257,
0.0740637212570182,
-1.7010914042228609
],
[
0.31930767630266715,
1.1685281713988953,
-1.3279346173374762
],
[
0.9192539565367254,
-1.6872582550785717,
3.0671083776058383
],
[
3.0023701068926423,
0.35990124760505143,
1.7631801281877304
],
[
-0.858544211075895,
-0.7998899241399526,
-1.8959696871521268
],
[
-0.5111283562659021,
0.6174267841574265,
-0.03864175298581862
],
[
-0.7505459103114676,
0.5859921452398864,
-0.5199095873057724
],
[
0.6078649992473456,
-1.5246125105786168,
-1.5022756606594212
],
[
-0.21808241492647334,
-0.29011669612094376,
-0.16690236493883723
],
[
-0.6634144163440056,
-0.5975053148254938,
0.6127564701673325
],
[
-0.6042094052885256,
0.11428869767624747,
-0.12419132444298693
],
[
-0.38754326199544553,
-0.28862844007507543,
-0.09963293148096397
],
[
-0.4005260410622442,
0.7581389649044614,
-0.21130764097408367
],
[
-0.42294007908638287,
1.5980019200199806,
0.3112649359522241
]
] |
[] | null | null | null | null | null | null | 4.027337
| 1.613922
| null |
CO_9941636773245566052712735
|
9941636773245566052712735278821521830917924245605255604275674598293732587557745996563629400024749702208515344894862305330655321057949651282053839451156591
|
665817625076799816226328202559406456297825655192898267630370258643090886641584026015364877206088686586576823787393892028055650930660568395701185070294780
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.602623,
-1.45483,
-3.96945
],
[
-1.12936,
-1.45184,
-2.78715
],
[
-0.656633,
-1.28371,
-1.52498
],
[
0.629322,
-0.894636,
-1.57677
],
[
1.37475,
-0.996077,
-2.80498
],
[
0.717565,
-1.12351,
-4.04245
],
[
1.50013,
-0.615239,
-0.602973
],
[
2.76805,
-0.469753,
-1.20995
],
[
2.66979,
-0.616162,
-2.5758
],
[
1.27781,
-1.03525,
-5.23882
],
[
-2.20571,
-1.65104,
-2.73958
],
[
1.28953,
-0.724664,
0.402647
],
[
3.58366,
-0.466439,
-0.566235
],
[
2.31655,
-0.963013,
-5.29583
],
[
0.8909,
-1.13025,
-6.21139
],
[
-2.14962,
-1.55085,
-6.62595
],
[
-3.54321,
-1.36949,
-6.39819
],
[
-4.13778,
-0.729053,
-7.51927
],
[
-3.41176,
-0.154215,
-8.49038
],
[
-2.026,
-0.391855,
-8.6744
],
[
-1.31251,
-1.06654,
-7.65416
],
[
-0.101252,
-1.25497,
-7.67821
],
[
-4.15296,
-1.72975,
-5.38174
],
[
-1.28877,
0.0284251,
-9.94456
],
[
-1.57586,
-1.74842,
-5.77929
],
[
-5.14655,
-0.502784,
-7.44598
],
[
-3.95884,
0.464424,
-9.2094
],
[
-0.237022,
-0.128431,
-9.91471
],
[
-1.57357,
1.02072,
-10.3091
],
[
-1.66991,
-0.625604,
-10.7354
],
[
-5.23393,
2.83735,
-6.22427
],
[
-5.6939,
3.43228,
-7.36627
],
[
-6.62336,
3.01385,
-8.2316
],
[
-7.2935,
1.97343,
-7.72651
],
[
-7.0844,
1.44789,
-6.44543
],
[
-5.8571,
1.711,
-5.80301
],
[
-8.26139,
1.25098,
-8.31433
],
[
-8.75254,
0.426476,
-7.35203
],
[
-7.98888,
0.500808,
-6.20043
],
[
-5.42905,
1.09633,
-4.72381
],
[
-5.14327,
4.32135,
-7.72853
],
[
-8.66448,
1.48043,
-9.20279
],
[
-9.66188,
-0.228084,
-7.36571
],
[
-5.90208,
0.266755,
-4.42898
],
[
-4.56876,
1.47935,
-4.2497
],
[
-2.77699,
3.69023,
-4.71999
],
[
-2.11007,
4.74272,
-5.2583
],
[
-0.822581,
4.95146,
-4.80353
],
[
-0.379397,
4.28159,
-3.76772
],
[
-1.17776,
3.41867,
-3.01237
],
[
-2.41395,
2.99417,
-3.51296
],
[
-3.02758,
1.9745,
-3.16002
],
[
-2.48233,
5.36796,
-6.23647
],
[
-0.603801,
2.75653,
-1.71017
],
[
-3.68862,
3.50431,
-5.17489
],
[
-0.232556,
5.5773,
-5.38918
],
[
0.686925,
4.39918,
-3.48478
],
[
-0.747751,
3.35379,
-0.798622
],
[
0.497453,
2.54948,
-1.78555
],
[
-0.925705,
1.65491,
-1.65004
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_3526"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1000917526686837681022749
|
10009175266868376810227492587955583532427782057880326782608845610463519751429829628180182514036606630199100013720548835652897428179276949739511197900989203
| 2025-04-16T21:27:46
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.122671
|
[
[
-1.0118059634917616,
-0.6939557547211933,
-0.8073702320628049
],
[
1.3723958330667543,
1.9613757650653916,
1.0149888887180651
],
[
-1.5673565077934315,
-0.3503385954128927,
-0.35633411641818863
],
[
0.28473954723727024,
-2.702329535594048,
2.0439713737648515
],
[
0.46138972909192183,
2.162489806135563,
-2.243849537873856
],
[
-0.5003827313193352,
-2.738083239260087,
1.5316721866936331
],
[
0.13863460652915752,
0.012488688466955243,
2.526063126058917
],
[
3.222356205980352,
1.3069724095119295,
-0.5950639157758905
],
[
-0.9009152769971646,
0.5161239010352506,
0.2897242509806434
],
[
-0.982305363608188,
-0.6008616964673997,
-0.9242538377164637
],
[
0.39257956902246055,
0.07577660336109163,
-0.8586786397979868
],
[
-0.33301680410980067,
0.46032730854635723,
-1.866373686239972
],
[
-1.5227651997524516,
-0.8023053047272155,
0.2791841718865652
],
[
0.5829306395045044,
1.1569196007847067,
-0.435891635998373
],
[
0.3851300496133776,
0.009023029283219835,
0.4558391237926459
],
[
1.1077273613198735,
0.904388741719602,
1.9821992077584565
],
[
-0.8414197264455507,
0.9002648154386557,
-1.8222073464172177
],
[
0.29329008124438916,
-0.8453701963108947,
-0.49923358256596956
],
[
-0.8496632425970533,
-1.096782261495364,
0.413594247413727
],
[
0.5686595129108193,
-0.05068873469044242,
-2.2938743681335803
],
[
-1.2844144026628408,
-0.5832125061798583,
0.11841479216238893
],
[
0.4272062396281232,
0.4726080227710053,
-0.6498327790023397
],
[
0.7087342413305155,
-0.3649562011967436,
2.7032011540824494
],
[
-1.019069450895111,
1.3077789818444805,
1.4103611060317236
],
[
-0.6452188383473165,
-1.0405953920713655,
-0.750871141090722
],
[
0.5517258303376377,
1.3693256545105923,
-0.7571719453874781
],
[
0.36873928562103137,
0.7236211381995892,
-0.2872303813653203
],
[
-0.34849518735607843,
-1.3605400870603324,
-0.5626839393933175
],
[
0.47527057875050177,
0.29211448038764415,
0.5814519235614942
],
[
0.47919069374311535,
-0.3216883656068097,
0.36156903104106825
],
[
-0.2599318106778189,
-0.06357220995930866,
-1.0108042526916579
],
[
0.6886826796868811,
1.3636189384372743,
0.1958418333179371
],
[
-1.1469371840667901,
0.28521741966225483,
0.3385843214095979
],
[
0.16376844114994135,
1.2660670503024998,
1.3934187506377622
],
[
0.6510166190388259,
0.23302828697685182,
0.8160690713052638
],
[
-3.7641429837039735,
0.8911149895156306,
1.4069179961820166
],
[
-1.6392021551359341,
-0.3895176296460396,
-0.20848333688703805
],
[
-1.735687286314754,
0.27710139397621975,
-0.19145165143904105
],
[
1.699473923147369,
-0.6551405453197723,
-0.6728200904800441
],
[
2.417800304260696,
-1.3294870522571174,
-0.38876352787920826
],
[
0.599638828737403,
-0.5641713281571079,
0.11137766538140065
],
[
1.7210085371444033,
-0.4841472108189532,
-0.6756127387712424
],
[
0.05395144986792306,
-1.0409813325960806,
-1.366905937512939
],
[
0.17587743352314303,
-0.7795608322313544,
-1.046341135838194
],
[
0.6429985962276061,
1.2400919520660445,
1.4666086852011833
],
[
1.8437636424662027,
0.2282538991373965,
0.37483454406529876
],
[
0.5558671022601444,
-1.5768619193684417,
-0.8769826280544272
],
[
-5.631305896634935,
1.4040212740414568,
2.478267210739683
],
[
4.096667605234503,
-1.313065066109963,
-1.6037693458387596
],
[
-0.4063056088301153,
0.40367080587711524,
0.36115837297712966
],
[
-0.710672616774872,
-0.5767252362363297,
-1.442602317281815
],
[
-1.2153700764323163,
0.4725603222567147,
0.7585856151746375
],
[
2.2486976446899423,
0.8217367596850714,
-0.04176661367699927
],
[
-0.3897244764216454,
-0.7562612992055657,
3.0915744050265532
],
[
-0.4358742903568128,
0.2574171262926235,
0.3834358140739814
],
[
0.0237499559730042,
-0.39866658828698676,
-0.8705994319602598
],
[
-0.6159393953936361,
0.4657304758923712,
0.059593987067468254
],
[
0.40766247164116476,
-0.6941248747264057,
-0.20980724297912315
],
[
-0.5644054943181711,
-0.12786729953064022,
-1.430469041010429
],
[
0.5109939275438105,
1.0606252716630495,
-1.2003964513554415
]
] |
[] | null | null | null | null | null | null | 6.310681
| 1.865139
| null |
CO_1128719474877831605800202
|
1128719474877831605800202666693493107354283287756361707000632515705071377311865349268844832829286064349353879235033845626977461019888915269943091669967754
|
995965085933863184048664060237538213932318489237912988241826151247953793392891718303980224177848055065940286894541017970539504674135703999443069282683351
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.763812,
-1.58972,
-4.15114
],
[
-0.562717,
-2.04587,
-2.90284
],
[
0.277757,
-1.42967,
-1.99757
],
[
0.707766,
-0.245252,
-2.47159
],
[
0.585594,
0.226357,
-3.72424
],
[
-0.193888,
-0.432035,
-4.65188
],
[
1.56984,
0.589324,
-1.82675
],
[
1.83697,
1.58937,
-2.71537
],
[
1.37956,
1.34795,
-3.92144
],
[
-0.321601,
-0.112929,
-5.92205
],
[
-1.15225,
-2.87455,
-2.46015
],
[
1.821,
0.461496,
-0.7993
],
[
2.71316,
2.31675,
-2.58614
],
[
-0.0774068,
0.807279,
-6.17746
],
[
-0.853711,
-0.722261,
-6.57979
],
[
-2.15798,
-3.55143,
-5.89836
],
[
-2.86712,
-4.65556,
-5.43144
],
[
-3.71627,
-5.21113,
-6.39066
],
[
-3.54052,
-4.91991,
-7.73705
],
[
-2.74125,
-3.91851,
-8.17701
],
[
-1.97385,
-3.1473,
-7.20228
],
[
-1.29187,
-2.15653,
-7.44669
],
[
-2.91939,
-5.10169,
-4.3277
],
[
-2.59579,
-3.49904,
-9.6896
],
[
-1.64224,
-2.86238,
-5.17727
],
[
-4.15788,
-6.10864,
-6.04589
],
[
-4.14033,
-5.62942,
-8.33849
],
[
-2.40693,
-2.36708,
-9.59678
],
[
-3.52938,
-3.7095,
-10.275
],
[
-1.7855,
-3.91501,
-10.2853
],
[
-4.9827,
3.1996,
-5.76434
],
[
-6.31907,
3.40053,
-5.90506
],
[
-7.10422,
3.00918,
-6.89274
],
[
-6.47658,
2.32454,
-7.82764
],
[
-5.13006,
2.01406,
-7.83948
],
[
-4.34142,
2.44829,
-6.75269
],
[
-7.05018,
1.74272,
-8.88014
],
[
-6.01707,
0.986798,
-9.44041
],
[
-4.89002,
1.1391,
-8.84324
],
[
-3.19465,
1.95612,
-6.40948
],
[
-6.82725,
4.09283,
-5.19952
],
[
-8.11185,
1.77308,
-8.88788
],
[
-6.26486,
0.372054,
-10.2466
],
[
-2.71098,
1.3474,
-7.0243
],
[
-2.53315,
2.455,
-5.87826
],
[
-3.45446,
5.03651,
-3.91728
],
[
-4.18755,
5.76827,
-2.96497
],
[
-3.22235,
6.51264,
-2.18211
],
[
-1.93863,
6.39989,
-2.03504
],
[
-1.20557,
5.7236,
-2.9846
],
[
-1.95675,
4.96233,
-3.95259
],
[
-1.38825,
4.24529,
-4.80987
],
[
-5.41658,
5.70025,
-2.78513
],
[
0.288994,
5.65852,
-3.01933
],
[
-3.89758,
4.36563,
-4.59331
],
[
-3.68523,
6.98171,
-1.37427
],
[
-1.37499,
6.7986,
-1.18739
],
[
0.545459,
4.62278,
-3.16976
],
[
0.727878,
5.93903,
-1.98505
],
[
0.767872,
6.20777,
-3.77625
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_2820"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1000955914477595769113462
|
10009559144775957691134627907903991660171796649812488869845679925014114958249454601253725329887073981537403249122005167037338985286699563475862100358712731
| 2025-04-16T18:03:02
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.963878
|
[
[
-0.6417930741391698,
-1.6643576718086686,
-0.8486181676930491
],
[
0.39803043688276507,
2.7366045233170766,
1.1164045185103824
],
[
0.37002459766064494,
-1.253148883750513,
0.20724442443859808
],
[
-1.6595399198653125,
-1.2181453790819543,
1.2175729729104663
],
[
1.2163197503077394,
0.18492535380200176,
-2.162086519969287
],
[
0.6306398266159371,
-0.2551023504264098,
0.33811035175396437
],
[
-0.7529743001299006,
1.165050370266068,
6.340655908240841
],
[
-0.07989229046229693,
1.8462657512612668,
-1.8560617023324109
],
[
-0.2535230297623502,
1.0972549302278805,
-0.8135539532790294
],
[
0.09835715954420853,
1.3460651491783142,
-1.2588252449511008
],
[
-0.115204547550628,
-1.6829391903300726,
0.08777978732077582
],
[
0.8529285596207682,
-0.6986781056359679,
-2.9720152341622272
],
[
0.03429732023653769,
0.12447839481080887,
0.3833213328396839
],
[
-0.4191773757909284,
-1.9858678109484467,
0.6771001275350328
],
[
0.053183471587843555,
0.5165662148950366,
-0.20252250716486253
],
[
-0.09349083980448394,
2.3185225247906778,
0.8274564849895597
],
[
0.025154996303487324,
-3.211810055911728,
1.2080285336419458
],
[
-0.2952171820217316,
1.0752866751918402,
-0.20511351237292297
],
[
0.19758376937162397,
-4.415810064301309,
-1.523667173113584
],
[
-0.08041959796572815,
4.12426885736723,
2.0369377161121753
],
[
1.0338739559667733,
1.4291290901999003,
1.5708690002093793
],
[
-0.3815850341195041,
-1.9978493128561807,
-1.333038572366576
],
[
-0.2616511973974774,
-0.10234405525682908,
-1.0639512984322248
],
[
-0.18115224312161113,
0.9367080083567141,
-1.895028686097484
],
[
0.4444690557499104,
-0.2715403812920077,
0.18938318368298276
],
[
0.35881107403299056,
-0.021797790743607295,
0.48147598201867653
],
[
-0.8255397915971535,
1.2684434031962524,
-0.8758464885322317
],
[
0.5712353406825146,
0.4733061848438048,
-0.0847295562524081
],
[
-0.8227167884332247,
0.01839531305925505,
0.5743055192386765
],
[
0.43282709477571807,
-1.86623492110749,
-0.15423701111259097
],
[
0.018281525650619895,
1.6883987310111572,
-0.0853951952472822
],
[
0.1959719256296389,
-2.2920530757697555,
0.5938714029186242
],
[
0.22151425010916634,
-0.3145306866169778,
-1.6840883390834382
],
[
-1.3490702815786253,
-0.23769339727447766,
1.3079394290289126
],
[
0.19233584551757416,
0.773758715129455,
1.1027231437297453
],
[
0.0892910263417115,
-1.0339650205849646,
0.21429412680971754
],
[
1.5269064716749583,
-0.6601013988060003,
-2.644212963546473
],
[
-0.9876044571048403,
1.767750704738853,
1.3295737804649186
],
[
0.23147671933928862,
-1.2381362309801276,
-0.1474787155196835
],
[
-0.029751201040015097,
1.4576843526184413,
-0.7254120756906837
],
[
-0.20161663103437913,
0.7129622414608232,
-0.0608988129538371
],
[
0.20196137566038883,
-0.3743675126662893,
0.27254165845107237
],
[
0.02791208602948704,
0.21994446954796484,
-0.9036558883636819
],
[
0.15713156504795558,
0.05325979241070859,
-0.28510640755626926
],
[
-0.11470976312512222,
-0.530408036860106,
1.3878768181592664
],
[
-0.6510773287842867,
0.9478959471630674,
-1.2340166411095714
],
[
0.5768466557272512,
-1.3027487457920117,
1.1450421727263342
],
[
-0.5420989992717058,
-1.0654473600167955,
-0.5186607011134353
],
[
0.7907487710377075,
0.3227841765123777,
0.5805716322523122
],
[
0.4094664183634295,
0.03325029394785786,
-0.7585856151746375
],
[
0.08279595085948065,
1.2365924688812666,
0.5724321899501709
],
[
0.14580052469873056,
-0.5406202833286957,
0.8048854689093008
],
[
0.031463432682530025,
-0.7036216134806356,
-0.5476149132878614
],
[
-0.8234192869164143,
-1.38817603047618,
3.371706516224385
],
[
-0.1297597090248621,
0.11392747469075552,
-0.5919417002950477
],
[
-0.21929444163049497,
-0.9510875452101509,
-0.3528333323102938
],
[
0.048035285172765126,
0.4143765358480937,
0.3797208112928176
],
[
0.9865680550216164,
1.7783835830152783,
-1.203796197101248
],
[
-1.1419069480143211,
0.6704914381005823,
-1.3475698835836647
],
[
0.4019314716696624,
0.4258563150736977,
0.02073020986967859
]
] |
[] | null | null | null | null | null | null | 6.490626
| 1.773638
| null |
CO_5505715913742872706311574
|
5505715913742872706311574425170124363970090471548090710301742816010900385465736116026803781637075427975696255351251740036164799449807812386560862624376687
|
9037843024036484417054788834206594220344648384139929847078695591427670526620803575110388812852323959568467484748936461947260412581786000250599145683795689
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.268167,
-0.593764,
-5.44547
],
[
-0.268857,
-1.31875,
-6.64558
],
[
-0.151281,
-0.824148,
-7.88035
],
[
-0.089436,
0.497321,
-7.90957
],
[
-0.374561,
1.29032,
-6.73342
],
[
-0.367572,
0.732562,
-5.45679
],
[
-0.102786,
1.29386,
-9.04753
],
[
-0.230899,
2.5374,
-8.42954
],
[
-0.38546,
2.58486,
-7.12756
],
[
-0.361198,
1.43763,
-4.27538
],
[
-0.351972,
-2.35025,
-6.50108
],
[
0.18587,
1.03921,
-9.9186
],
[
-0.238711,
3.4,
-9.1011
],
[
-0.155855,
2.4786,
-4.39564
],
[
-0.22683,
0.915015,
-3.40028
],
[
-0.547551,
-2.0893,
-3.08081
],
[
-0.87416,
-3.30196,
-3.50696
],
[
-0.597065,
-4.37075,
-2.5561
],
[
-0.252529,
-4.10887,
-1.21218
],
[
-0.0757482,
-2.8901,
-0.802961
],
[
-0.339788,
-1.74909,
-1.74756
],
[
-0.254905,
-0.544094,
-1.34436
],
[
-1.36199,
-3.57946,
-4.57771
],
[
0.318593,
-2.51043,
0.666494
],
[
-0.662343,
-1.3513,
-3.8449
],
[
-1.05345,
-5.22145,
-2.89189
],
[
0.0585408,
-5.02683,
-0.586395
],
[
1.36798,
-2.23824,
0.631534
],
[
0.359442,
-3.41452,
1.26846
],
[
-0.21664,
-1.53956,
0.998879
],
[
-5.12166,
2.45403,
-6.98508
],
[
-4.90136,
1.54802,
-7.91086
],
[
-4.67,
1.70143,
-9.19314
],
[
-4.44308,
2.96679,
-9.53721
],
[
-4.45982,
4.05293,
-8.66927
],
[
-5.01428,
3.77565,
-7.39917
],
[
-4.30714,
3.55445,
-10.7373
],
[
-3.85977,
4.81659,
-10.535
],
[
-4.05915,
5.2455,
-9.28912
],
[
-5.52612,
4.68114,
-6.59007
],
[
-4.88836,
0.482035,
-7.56821
],
[
-4.33285,
3.13704,
-11.665
],
[
-3.42476,
5.4604,
-11.2634
],
[
-5.43272,
5.67083,
-6.76363
],
[
-5.84997,
4.41847,
-5.69025
],
[
-5.04814,
1.75685,
-4.20604
],
[
-4.97645,
0.484397,
-3.8119
],
[
-4.70985,
0.388779,
-2.43736
],
[
-4.67522,
1.43348,
-1.61025
],
[
-4.81171,
2.7004,
-2.03183
],
[
-5.12621,
2.88715,
-3.45003
],
[
-5.37633,
3.98589,
-3.99317
],
[
-5.08081,
-0.484408,
-4.53237
],
[
-4.25186,
3.82833,
-1.27062
],
[
-5.16661,
1.91629,
-5.22326
],
[
-4.32111,
-0.445249,
-2.04383
],
[
-4.34726,
1.13346,
-0.620877
],
[
-3.9267,
4.53241,
-1.95485
],
[
-3.43659,
3.47634,
-0.513694
],
[
-5.07829,
4.25555,
-0.668095
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_374"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1001063211295416108209847
|
10010632112954161082098477861499549965407300645227741459416721263040162837991568252336818168997370394386450800928045026611080275583366534039717874424522085
| 2025-04-16T15:45:50
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.956913
|
[
[
-1.0189697134561397,
-0.9110624773099033,
2.0448256466116934
],
[
0.8276646326882825,
0.9602026798500557,
-0.014268784932074596
],
[
1.5350632596186595,
-0.05251349618257939,
-0.0003221870528016665
],
[
-2.1375381007511614,
-1.2095983142031472,
-0.7879517863361193
],
[
0.15339488021484146,
0.613810217892117,
0.04139008316283042
],
[
-2.3951078686895153,
-1.0729970505058886,
-0.47377018075554117
],
[
2.1376335017797428,
0.7086431767123242,
-0.13190536488586346
],
[
-0.4996628871945854,
0.2650127827318514,
1.2196154222041844
],
[
1.7536183432776495,
0.5466739122332185,
-1.250230479558003
],
[
0.28966137302998757,
0.33433594015045676,
-1.8462657512612668
],
[
-0.3830689537549824,
0.19003017611317963,
-0.08557342171431365
],
[
-0.45420863348598356,
-0.30725982731596535,
-0.0024197039884219316
],
[
-0.39997271509647264,
-0.07221207402046285,
0.2585419911478048
],
[
-0.004621442644997921,
-0.17247335136694641,
0.9115178004008595
],
[
0.6261212869894953,
0.2879823149269566,
0.0738889639182988
],
[
-0.08191349134510358,
1.447949111292758,
1.008124351070601
],
[
0.21062465633764937,
-0.15041706719998774,
-2.5814911236646547
],
[
1.1401246833440069,
0.09631817937880265,
-0.4277409190292175
],
[
-0.9934152470275199,
0.144372111116245,
2.2369936730471722
],
[
0.7027933590961343,
-0.5012933775012477,
-3.0346330001946837
],
[
0.528434970132629,
-1.4677404883129885,
-1.1498902795424206
],
[
0.42437933369484354,
0.9726308320279656,
1.8756232496019685
],
[
-0.12655900451595933,
0.09956007978641099,
0.709857371621541
],
[
-2.4188280335231394,
0.8501749390230804,
0.014259938654878878
],
[
-0.09904404694999393,
-0.462504186562167,
0.27188946232840744
],
[
-0.15726859561628145,
-0.08750399161996805,
0.0008147161112635653
],
[
-0.5043245283638992,
-0.37298289682874347,
-0.12364753858007349
],
[
0.9993561292619012,
0.14237259228538865,
0.3137666111062493
],
[
-0.20997549570225746,
0.14648914666867197,
0.6488570866645763
],
[
0.5285260347508203,
-0.9134605122556062,
0.36377452936545246
],
[
-0.38386381777948025,
0.10919861916039583,
-0.0273905025877707
],
[
-0.07529482816675603,
0.648319371776209,
1.0262895741945597
],
[
0.4357788893282315,
-0.6185846057315723,
-0.6618229537308538
],
[
-0.8586005844109658,
-0.31148262375380503,
1.450572639578744
],
[
1.4278888768283435,
-0.47922972143662584,
-0.5355380103515461
],
[
-0.4299160624808712,
1.3603492850031695,
-0.5655633158923169
],
[
0.7337986933850584,
1.0854121934526286,
1.148845204638416
],
[
0.3275785118396273,
0.41970945334578863,
-2.3859753884080503
],
[
-0.7260625372491926,
-0.6851485052189829,
1.258400276732875
],
[
-0.12074344454185076,
-0.6170538528638813,
-0.4102959736710479
],
[
0.011736364628383854,
0.09161794415701734,
-0.20941436419778378
],
[
-0.5650125917727794,
0.4398898063780077,
-0.9039160729870857
],
[
-0.5631696173570042,
-0.4202315571567518,
0.027003868237393015
],
[
0.1117258791357224,
-0.8929536275210156,
-0.280845017065958
],
[
0.41849178930826,
-0.0419884210684508,
0.8952259065654068
],
[
-0.35219891547022814,
-2.209440121428735,
1.2174905811130552
],
[
-2.259816200930054,
-0.5842358990319124,
-1.6526883914490187
],
[
-0.9327228472082496,
0.8199067945004663,
-1.4153306323387318
],
[
0.28277298512537835,
0.5030236052468813,
2.9533773423057523
],
[
1.388518606896995,
-0.09106938824267484,
-1.2184055637053577
],
[
-0.6060263612419605,
0.6127347881153823,
-1.148012613843525
],
[
-0.7131877348011064,
-0.9283951096389705,
0.02740724113187633
],
[
2.481918468288113,
0.3984441304339767,
2.1097720650236123
],
[
1.0609331568007436,
1.3716022699653734,
2.6590911875947665
],
[
0.22060794033764394,
0.6673171856950589,
-0.8369185324606692
],
[
0.028967524954323576,
0.6178821072483826,
-0.9622451291437736
],
[
0.25758451173367974,
0.26884920500393683,
-0.654312290935271
],
[
-0.1719972135061179,
-0.7912864859260748,
0.0525659667482991
],
[
-0.5293542891353216,
0.3040456799348533,
-0.36221689075334307
],
[
0.12672552267493759,
-1.0997353569709942,
-0.6787783183559857
]
] |
[] | null | null | null | null | null | null | 3.28174
| 1.496874
| null |
CO_1132862144419814539537231
|
11328621444198145395372314225149278182893160822331251322790897128327547566328180814308243617458780962830369823443005701921823292983207616169451760131991306
|
2481467147392454097034601349913710278386500821660264407662323652253388386050854982930431846233631718751072809276322091481369877180201401517410623888384248
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.40945,
-3.56803,
-7.31029
],
[
-6.0427,
-3.99751,
-6.14024
],
[
-7.33606,
-4.29836,
-5.91275
],
[
-7.9366,
-4.48182,
-7.08374
],
[
-7.40191,
-4.37009,
-8.36247
],
[
-6.11762,
-3.66377,
-8.42736
],
[
-9.25633,
-5.03713,
-7.28571
],
[
-9.3446,
-5.27994,
-8.65424
],
[
-8.31454,
-4.84767,
-9.29578
],
[
-5.71013,
-3.05568,
-9.52627
],
[
-5.34802,
-4.02021,
-5.28613
],
[
-9.83346,
-5.26565,
-6.49442
],
[
-10.1671,
-5.75941,
-9.16383
],
[
-6.1582,
-3.15341,
-10.4479
],
[
-4.80458,
-2.59955,
-9.52854
],
[
-3.14661,
-1.83222,
-7.03346
],
[
-2.94534,
-1.33515,
-5.66703
],
[
-2.08608,
-0.242756,
-5.65116
],
[
-1.20258,
0.0739034,
-6.73902
],
[
-1.46124,
-0.396681,
-7.95244
],
[
-2.66082,
-1.23983,
-8.18374
],
[
-3.05247,
-1.62739,
-9.33454
],
[
-3.49718,
-1.86417,
-4.73062
],
[
-0.476581,
-0.23918,
-9.15567
],
[
-3.97445,
-2.44361,
-7.17131
],
[
-1.87547,
0.188945,
-4.74109
],
[
-0.341829,
0.719703,
-6.47418
],
[
0.369348,
0.349549,
-8.8789
],
[
-0.937422,
0.299444,
-10.0199
],
[
-0.268614,
-1.16048,
-9.67207
],
[
-0.0247088,
4.86754,
-3.98739
],
[
-0.666888,
4.56269,
-5.16251
],
[
-1.31535,
5.39967,
-5.96923
],
[
-1.17631,
6.67905,
-5.60602
],
[
-0.661799,
7.12224,
-4.38143
],
[
-0.04009,
6.15274,
-3.5526
],
[
-1.71217,
7.78821,
-6.17757
],
[
-1.34062,
8.87447,
-5.32297
],
[
-0.615025,
8.50093,
-4.31889
],
[
0.493931,
6.59801,
-2.39526
],
[
-0.718888,
3.48903,
-5.36313
],
[
-2.05199,
7.77369,
-7.10965
],
[
-1.33232,
9.91827,
-5.66998
],
[
0.390802,
7.58456,
-2.11453
],
[
0.892542,
5.85499,
-1.83847
],
[
-0.0483013,
2.77907,
-2.17098
],
[
-0.690304,
1.55768,
-2.39178
],
[
-0.350591,
0.482481,
-1.49795
],
[
0.377221,
0.755191,
-0.416542
],
[
0.772169,
2.01345,
-0.047379
],
[
0.731062,
3.08443,
-1.03163
],
[
1.31802,
4.18423,
-0.95241
],
[
-1.57498,
1.39133,
-3.30726
],
[
1.77908,
2.34415,
0.952909
],
[
-0.224202,
3.53872,
-2.83735
],
[
-0.915479,
-0.374213,
-1.41068
],
[
0.450553,
-0.0554736,
0.34168
],
[
2.51884,
3.05748,
0.503848
],
[
2.32156,
1.51438,
1.46505
],
[
1.38552,
3.06495,
1.76205
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_13225"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1001035825395260955567619
|
10010358253952609555676199795587893431438755840432334516030913170778533685699781578562772812360261192710600827221781322269098586597566449106083485632061
| 2025-04-16T17:59:53
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.05062
|
[
[
-0.4893075391831237,
-0.2898183510861077,
0.34252091476169366
],
[
-1.0506428549451328,
-1.8640320246293398,
0.7126803747854694
],
[
0.7365653232139163,
-0.35340140207139153,
-0.9607664132007633
],
[
-0.8416018556819331,
1.3696205304171163,
2.4251852111549663
],
[
-0.44480295934994496,
-1.3003333652047486,
-0.3217547126857776
],
[
-0.20037121397035407,
1.3656613877309922,
0.8944626983367562
],
[
0.9757183562256878,
2.3150880877617506,
-2.0862947391718305
],
[
-0.22822397790570512,
-0.3190002248060119,
0.03523467870645291
],
[
0.5130797409414289,
-1.383397306226335,
-1.2718084576589386
],
[
0.8412462700299482,
-4.1318012022147625,
0.2350950201687541
],
[
0.5274289229221353,
-0.12362845837435724,
-0.6024965231844522
],
[
-0.23884384695096036,
0.7383519242946207,
0.5902244817805843
],
[
0.15859943996499062,
-0.4567020694602677,
0.04896631248351086
],
[
-0.046933403292651055,
-0.13488664702902925,
1.504040579688175
],
[
-0.48016204967048864,
4.287447980345163,
-1.2488038005396738
],
[
-2.3221217454144263,
0.461181581393199,
1.5994459446798703
],
[
1.754225440732258,
-0.37035936854275747,
-3.3902620162834487
],
[
-1.847007277437967,
0.1102037990888116,
2.4913588337072716
],
[
-1.5415678752037485,
-0.4794031778522283,
-1.5625040645669552
],
[
2.358634320898726,
0.6956209363109761,
-1.4645965907801957
],
[
1.9641554041254197,
0.1863906268728028,
2.5113149943223245
],
[
-1.3020202288464817,
-0.34327111375917396,
-0.7797472978781269
],
[
-0.4229817086261274,
-0.4841211923566128,
-0.26352365940390504
],
[
-2.0320072174986783,
-2.332533466760959,
0.9661955990091176
],
[
0.3284865561753057,
-0.2773906325492367,
-0.7407976597546142
],
[
1.1406277069492539,
-0.21184535586245104,
-0.3920110656203237
],
[
0.40538455526326667,
0.19270183855449516,
-0.4901748212611356
],
[
0.731287911769214,
1.2293419907090875,
-0.6939991188250939
],
[
1.7402188351723664,
0.3736988381841421,
0.7903801761545525
],
[
-0.876531641373861,
0.9289154788857775,
0.2783494128864788
],
[
-0.16518774827060775,
1.0769995572959135,
0.21046811192256823
],
[
4.536795914183964,
1.547591149235541,
0.9561351269041799
],
[
-1.6929866532038402,
-0.014523765863010085,
-0.006746977561789399
],
[
-1.3855394929590243,
-1.7164466334140611,
-0.94006005358823
],
[
-1.648993769796688,
-1.084206671364192,
1.6836677072756028
],
[
0.0718274344188646,
-0.2942839865057908,
-0.7041853468313433
],
[
0.07971406399526548,
-0.1152917093994682,
-0.5354599549645251
],
[
3.285450977155715,
3.3827036529735754,
0.1602550814519153
],
[
-0.42513343546167487,
0.3246700813910145,
-0.513673829164867
],
[
1.935374648366596,
3.6726187060113813,
1.2999083969865226
],
[
-2.252622096092946,
-3.1652413447328804,
-1.8155422836476969
],
[
-0.49621977734487827,
-0.08285839516909752,
0.3368740411517585
],
[
-0.013117988342760654,
-0.8534272468156248,
0.2541509419868308
],
[
-0.39079600342902904,
-1.8699165335286503,
-0.4244638936974497
],
[
-1.269666270926249,
-0.894813947578351,
-0.07522457831843708
],
[
-0.4045814520590276,
1.7778371953061307,
1.4278021486205423
],
[
-2.094598965068794,
-2.1010862350123225,
1.611184607605761
],
[
0.8650054625570833,
0.012256170141840264,
-1.638222126387781
],
[
0.3877331967705302,
0.11049910863637462,
0.953138667324649
],
[
-0.2345399596388265,
-0.06761417808388297,
0.24682154114555252
],
[
-1.2027988227115343,
-0.43656811601922224,
-2.2777776127656804
],
[
0.4863717893490535,
0.4421273941392783,
0.7797819891612474
],
[
0.19523213401709477,
0.6110305788320889,
-0.9639233199647266
],
[
1.4896567064243487,
-0.4860335493386289,
-1.7816922641428934
],
[
1.5513724990956728,
-0.23960358605129878,
0.40896252747610456
],
[
-0.005738501961477203,
0.5093114003124672,
0.46263861528425887
],
[
0.2266004258556669,
0.12455991932614198,
-0.08365802924502444
],
[
-0.8742723715606401,
0.9251341290256458,
-0.7620894347698054
],
[
-0.012736904597682239,
0.20017997827215245,
1.1775479050102189
],
[
-0.3521030808006078,
-0.6939037177965126,
1.3974559487109073
]
] |
[] | null | null | null | null | null | null | 4.887919
| 1.924804
| null |
CO_7898799574380020124518799
|
7898799574380020124518799858558814664803636430251330098910458805805615686712984634051746540804357182015332783680699120334634103337194442464925247779671198
|
10122294336349103218905888183309344576295505823100238191179495708758426049114178704977201064251243407585937726836203177723843871277447851912642727145085082
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.26204,
-2.16093,
-7.28261
],
[
-6.6123,
-2.29361,
-5.98721
],
[
-6.88162,
-3.46417,
-5.2956
],
[
-6.52764,
-4.58388,
-6.01981
],
[
-5.98047,
-4.47962,
-7.29107
],
[
-6.04444,
-3.29365,
-8.02621
],
[
-6.66195,
-6.01594,
-5.72288
],
[
-6.14468,
-6.56481,
-6.87998
],
[
-5.77069,
-5.71719,
-7.7931
],
[
-6.00237,
-3.17101,
-9.36238
],
[
-6.89821,
-1.40828,
-5.38461
],
[
-6.89447,
-6.62927,
-4.95459
],
[
-6.15515,
-7.62998,
-7.02897
],
[
-5.8114,
-3.88064,
-10.0915
],
[
-6.16109,
-2.35097,
-9.78954
],
[
-4.69634,
0.0213937,
-7.86499
],
[
-4.25037,
0.79245,
-6.77637
],
[
-2.98865,
1.31483,
-7.09989
],
[
-2.3606,
1.17241,
-8.27095
],
[
-3.04652,
0.660198,
-9.37558
],
[
-4.345,
0.0529221,
-9.25171
],
[
-4.9254,
-0.564713,
-10.1165
],
[
-4.81806,
0.979312,
-5.69526
],
[
-2.44821,
0.743525,
-10.8401
],
[
-5.56691,
-0.494441,
-7.58709
],
[
-2.62864,
1.82854,
-6.25652
],
[
-1.34425,
1.52833,
-8.23816
],
[
-2.08356,
1.73051,
-10.903
],
[
-3.38267,
0.562478,
-11.5155
],
[
-1.65656,
-0.0467765,
-11.0674
],
[
0.925618,
3.08179,
-2.62806
],
[
1.46342,
2.25241,
-3.48866
],
[
2.79408,
2.17885,
-3.85996
],
[
3.46422,
3.25631,
-3.43538
],
[
2.95994,
4.32783,
-2.70212
],
[
1.65782,
4.115,
-2.15556
],
[
4.73813,
3.5985,
-3.78741
],
[
4.84097,
4.84027,
-3.29714
],
[
3.89078,
5.30567,
-2.53512
],
[
1.07287,
4.85774,
-1.21662
],
[
0.807527,
1.57363,
-3.80674
],
[
5.36419,
3.20044,
-4.49273
],
[
5.65076,
5.54178,
-3.58831
],
[
1.53094,
5.79985,
-0.992826
],
[
0.0881664,
4.96768,
-1.1081
],
[
-1.89229,
3.27447,
-3.00906
],
[
-2.4287,
2.86366,
-4.15865
],
[
-3.84135,
2.80771,
-4.09101
],
[
-4.56325,
3.48486,
-3.16863
],
[
-3.96504,
4.09845,
-2.09001
],
[
-2.51857,
3.90239,
-1.87483
],
[
-1.8576,
4.22498,
-0.908407
],
[
-1.76593,
2.21309,
-4.97631
],
[
-4.70609,
4.90804,
-1.0337
],
[
-0.888233,
3.2519,
-2.96804
],
[
-4.27284,
2.11912,
-4.79114
],
[
-5.65434,
3.43158,
-3.2746
],
[
-5.3701,
5.59995,
-1.48077
],
[
-3.89942,
5.47514,
-0.597697
],
[
-5.3013,
4.28124,
-0.426442
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_15953"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1001004774608031049809763
|
10010047746080310498097631591400624442002685599398463459670438817932011350286369217507051353010151959383224511220432492542593935146631112817333365029459501
| 2025-04-16T18:49:16
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.769008
|
[
[
0.2973814844474102,
-0.17736395500485533,
-3.4633825682806294
],
[
-0.30403180342160513,
-0.07793440117118514,
2.173677744941916
],
[
-0.263600413867809,
-0.14088953993198838,
-0.004034691627939775
],
[
0.40767114446194497,
1.0320439907821684,
0.05169998559340425
],
[
0.4151501514616802,
1.5341873047198678,
0.1352036386285426
],
[
0.54824802920481,
-0.8254877546724728,
0.3153064704357594
],
[
-0.5058379355900299,
-1.2954028665912511,
-0.5461622158071915
],
[
-0.12368743355566204,
0.03920787136224087,
-0.7451080516823331
],
[
0.5441154301030835,
0.5921411751729904,
-0.26501928734743646
],
[
-0.35301806339291036,
-0.44623831118905455,
1.6205425812275092
],
[
0.20771188947864652,
0.3028683445139522,
-0.6020845641973965
],
[
0.2072578673108073,
0.07483126589605868,
0.33332425560645584
],
[
-0.20525791483891193,
-0.47353601459447797,
0.19079815439325912
],
[
-0.42947027949277317,
0.15276002973373676,
0.7104601326657591
],
[
-0.3056232660347569,
-0.14325722000496074,
0.18318471867143196
],
[
0.48258176666814173,
1.092328768024773,
1.8949766491728033
],
[
0.5640108809726756,
0.5974055773865226,
0.4369410473127674
],
[
-1.9444767737753306,
-0.548755389220447,
3.236961236174072
],
[
0.9027235601298192,
1.6593187629354194,
-2.2760083573265355
],
[
0.4932189813549573,
0.6329337877122786,
0.5773756977948385
],
[
-2.983415657077693,
-2.3330841908804967,
-2.9651463601043733
],
[
1.6471941594848136,
1.3901100695101467,
1.7588957547223518
],
[
1.5688395601468317,
-0.23811706456958645,
-3.0226081341830495
],
[
1.6642058974450162,
-1.141893938783151,
2.0546432797347873
],
[
-1.8230616192640594,
-1.611262662992782,
-0.08331285097797572
],
[
0.3115793257055034,
-0.14235914941317945,
-1.321707532017351
],
[
0.1426462197810014,
0.10604214603747167,
0.626385808023289
],
[
-0.30442121307463255,
1.1355194155097639,
0.34228978408790356
],
[
-1.2591678213719153,
0.009025674493557772,
-0.7824662271926941
],
[
0.22490228754691968,
-0.8944843803887067,
-0.7385080350686628
],
[
-1.8171207370296782,
-0.4116151097117039,
0.3859470293308648
],
[
0.8272613465220071,
2.678275467160389,
1.608491696753534
],
[
1.3860555257954412,
1.511546906073368,
1.0235923269319427
],
[
1.0313284830678087,
1.8656018051905414,
0.019750181121525184
],
[
0.6764843572596443,
-0.9319596389795992,
0.23985639877703924
],
[
3.3165387032420504,
-1.8690232329882985,
-1.8648689518346215
],
[
-1.8037515837971252,
-1.1401723838582976,
0.42351248525787066
],
[
-0.3649189080673891,
1.9521218652930052,
-0.880477774828815
],
[
-0.281505886009403,
-1.0013725600932788,
0.7560574879172328
],
[
0.1520770450973024,
2.0464561369183554,
1.9581321300936272
],
[
-2.098527752882188,
-2.5713265777103556,
-1.99268031167123
],
[
0.12135401112477114,
0.12685041129417132,
-0.313301747912435
],
[
-0.6527555196052397,
-1.3632980440684102,
0.04846502344242
],
[
-0.8467231563525932,
-0.6038147919430302,
-0.888964129962161
],
[
0.07662523887442624,
-0.4168552280270516,
-0.4938304152199556
],
[
-2.000576914991528,
0.6450844096252247,
0.8700313621991621
],
[
0.11297736717429352,
-1.4963130963730895,
1.066973776474096
],
[
-0.7056727355951335,
-0.6893461504765602,
-2.4685232965932196
],
[
-0.39921687876548534,
0.4763373357064563,
2.6700232781881064
],
[
-3.308681127615263,
-2.4250291003809243,
-1.7849272262938778
],
[
3.140263620886139,
3.1486805934532436,
1.5982317497706537
],
[
-1.1604104111487044,
-1.3810296261533626,
-1.062286116842442
],
[
-0.727927193716918,
-0.1278417147093389,
-0.2770155330504966
],
[
-0.7377838545335229,
-1.1140541840789702,
-0.3180132578012344
],
[
4.063073433942714,
1.6662353375075643,
-0.4697199734512258
],
[
0.03360054581506295,
0.5210847545214785,
0.9408839715623413
],
[
0.3699322321193367,
0.4341744174839095,
-0.6322616441018193
],
[
0.7952846563057095,
-0.711045548068417,
-0.0028583665906595527
],
[
-0.6195689708901156,
-0.04916752192560961,
-0.07069866679433215
],
[
1.5979151918121794,
1.370166918126264,
0.08336618882577344
]
] |
[] | null | null | null | null | null | null | 4.810005
| 1.914956
| null |
CO_1332873077304431175303770
|
13328730773044311753037704839166648797749793024094001129755930353592394437757662271710020658490677335744139161242944395777746795058681670176126583938018642
|
1184017694919281605653650124777121050905324277700698210493522423435691998403072047553472263163673418364422887020430599103747833392538893684457247018941549
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.11262,
-2.81519,
-7.11589
],
[
-6.22262,
-3.11816,
-5.85881
],
[
-6.4528,
-4.30289,
-5.29894
],
[
-6.6962,
-5.22273,
-6.2299
],
[
-6.69535,
-5.1196,
-7.65074
],
[
-6.27094,
-3.77307,
-8.13304
],
[
-6.92709,
-6.51387,
-5.92489
],
[
-7.12139,
-7.15379,
-7.12162
],
[
-7.00535,
-6.376,
-8.17614
],
[
-5.90282,
-3.42052,
-9.43836
],
[
-6.12728,
-2.33966,
-5.08358
],
[
-7.21907,
-6.88133,
-5.03249
],
[
-7.31072,
-8.20554,
-7.21396
],
[
-5.68963,
-4.13382,
-10.1469
],
[
-5.40742,
-2.50743,
-9.56658
],
[
-4.21167,
-0.453893,
-7.63312
],
[
-3.79523,
0.285748,
-6.54329
],
[
-2.63658,
1.02322,
-6.92373
],
[
-2.36408,
1.22518,
-8.2076
],
[
-3.06883,
0.797251,
-9.31496
],
[
-3.96043,
-0.227502,
-8.96392
],
[
-4.62122,
-0.944729,
-9.83025
],
[
-4.35407,
0.299065,
-5.37046
],
[
-2.81223,
1.12701,
-10.7863
],
[
-4.80289,
-1.2004,
-7.37094
],
[
-2.25658,
1.54894,
-5.99902
],
[
-1.53116,
1.88812,
-8.46335
],
[
-2.21632,
1.98741,
-11.0378
],
[
-3.65803,
0.954981,
-11.3861
],
[
-2.07997,
0.368531,
-11.0249
],
[
0.965417,
4.13705,
-3.59055
],
[
1.70005,
3.0869,
-4.00513
],
[
2.98922,
2.84595,
-3.8426
],
[
3.5298,
3.97936,
-3.30102
],
[
2.87271,
5.2475,
-2.98924
],
[
1.41142,
5.19726,
-2.89301
],
[
4.94411,
4.31384,
-3.13184
],
[
5.00149,
5.60685,
-2.67695
],
[
3.82188,
6.23251,
-2.70031
],
[
0.654273,
6.08692,
-2.29231
],
[
1.2283,
2.45244,
-4.62321
],
[
5.60685,
3.58195,
-2.8851
],
[
5.9133,
6.27052,
-2.5908
],
[
1.22294,
6.7223,
-1.67599
],
[
-0.298915,
5.89238,
-1.9275
],
[
-2.06352,
3.65464,
-3.17834
],
[
-2.5049,
2.68979,
-3.96594
],
[
-3.62976,
2.09422,
-3.44187
],
[
-4.33068,
2.72167,
-2.46707
],
[
-3.86612,
3.81485,
-1.65606
],
[
-2.61682,
4.24468,
-2.05719
],
[
-1.92332,
5.12998,
-1.42919
],
[
-1.74919,
2.27063,
-4.87046
],
[
-4.7555,
4.38763,
-0.552897
],
[
-1.15268,
3.80543,
-3.42164
],
[
-4.00773,
1.334,
-4.14299
],
[
-5.22583,
2.17106,
-2.09467
],
[
-5.29996,
5.34711,
-0.802946
],
[
-4.09799,
4.55128,
0.325778
],
[
-5.61192,
3.59764,
-0.372186
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_15454"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1001112453078841886092359
|
10011124530788418860923593438266289526754635636441619913822295309846797979378313667903209376669617662602633915669150009971043272667517479840414019657372241
| 2025-04-16T17:32:26
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.908914
|
[
[
0.8646542133154884,
-1.6424934906219895,
-2.0658442277723106
],
[
-0.4515764323792176,
1.2524767401400538,
0.8178339903340179
],
[
0.1920891037663798,
-0.21380367879460185,
0.8268927516388519
],
[
-2.059339612187222,
1.032659761057557,
1.9607166306861028
],
[
-0.491809647978188,
1.2904983864400938,
-2.6332808729531334
],
[
3.273595231149293,
-1.6465090066431842,
-0.8498280261918757
],
[
1.2801820661221428,
-0.6826637420654789,
1.888380968969523
],
[
-1.1351117929330983,
0.5854847852242495,
-1.7222530869263504
],
[
-0.4741908125633769,
-0.47182313249040453,
1.5044048381609403
],
[
-3.093781637915093,
3.2645711611275794,
0.917541074432652
],
[
0.24442654168712277,
-0.7684509488120225,
0.33174233309616225
],
[
-0.23731092587807442,
-0.10411981531155837,
-0.8312551804912516
],
[
0.6111693439645708,
0.3387664506459803,
-0.18230702920848396
],
[
0.9846643708603803,
-1.8241197033992338,
-0.04743252412854688
],
[
0.2094434181473972,
-0.20963855661494987,
-0.22070811141765428
],
[
-0.5350219775151291,
0.2963242675943137,
3.058357501438698
],
[
-0.570389740656453,
1.7986519651784154,
0.8125218876061954
],
[
-0.5415092474586579,
-1.161906472733275,
-1.6661833005828834
],
[
0.7295316655612399,
2.802791155100552,
3.074688422967662
],
[
-0.23281797107293392,
-2.7202215648634325,
-1.4645402174451247
],
[
2.245540737925979,
-1.3450764476093806,
-0.7128017942763911
],
[
-1.0979964564045805,
0.9695996811653141,
-0.5519209688051903
],
[
1.1394048392192573,
-1.829024183550391,
-0.8733790710202878
],
[
1.538367604335885,
-0.8532451175792425,
0.5360150154944526
],
[
0.0012345890472810594,
0.49372200496020413,
-1.1935926234534382
],
[
-0.6192914406251518,
0.791364541313096,
0.596564313770851
],
[
-1.0724159715136206,
0.20624705004888447,
-1.4555334930649717
],
[
-0.21199799750818113,
0.1827549804017771,
-0.5160285000066693
],
[
-0.10122352681203774,
0.10322131107873807,
0.36276197753937356
],
[
-0.3586723089005086,
0.05111196834451221,
0.16340504995925437
],
[
-0.7830126149018416,
-2.1411459941956905,
-0.21388737151513
],
[
-2.6266331558251723,
0.39142911934597774,
-0.9009759867426255
],
[
2.520300036650528,
1.3158880692738912,
1.763245174343581
],
[
1.8788972394464634,
-0.572145986864427,
0.8007962339114748
],
[
-0.14443195357962785,
0.3510710151277737,
0.7322115671822967
],
[
1.4399137428399778,
1.9868478396966,
-1.4899949464347733
],
[
-2.5841753616961016,
-1.429233164049262,
-1.2594757065096096
],
[
3.2057173993136945,
0.21454477133026298,
2.563681486192681
],
[
-2.1343465027040778,
0.8964444378850134,
-2.378377997404666
],
[
0.7910263013026712,
-1.208180308005598,
2.8703350833361165
],
[
0.6744332351451462,
0.47548739927000466,
-0.3378861593367983
],
[
0.27712437695128705,
0.6724168043137686,
-0.3531850151929276
],
[
-1.948743801599149,
-1.4422727500921702,
-0.9648816666609296
],
[
-0.3639705351150831,
0.008698492329627794,
-0.4879112150375246
],
[
-0.46586924102485305,
-0.01031289455374298,
-0.19187835422142294
],
[
1.3040236504466889,
0.21176036221880587,
0.882090919493917
],
[
0.8506389349348167,
-1.3830373841639598,
2.8571133680568255
],
[
0.6219106325007477,
2.901093242232807,
-1.8507626088357585
],
[
1.7685355950194537,
-1.5475434487212503,
1.1588319577667228
],
[
-1.939906197224208,
0.2785592951493577,
-1.4919246490583495
],
[
-2.9167650293824816,
-1.581501878485805,
-1.3356360821902213
],
[
1.6384909838319646,
1.630551016407766,
0.24327999477999107
],
[
0.6164510918196631,
0.5911091095001563,
-0.6945411701238513
],
[
-1.1775999419348995,
-1.469657181705395,
1.2146025317932758
],
[
-1.2917169177597008,
-0.5406029376871354,
-0.5219867278826108
],
[
-0.9905965802739812,
-0.28603439937974195,
-0.3293347580476013
],
[
-0.024232381628898295,
0.37582758204462235,
0.3402898316160082
],
[
0.018664864329101135,
1.1014265570231176,
0.3861994084155662
],
[
1.3584195823795933,
0.2575038545004246,
-1.2384137612450916
],
[
0.3976215133829825,
-0.0361405548369363,
0.36343672299606683
]
] |
[] | null | null | null | null | null | null | 4.590293
| 2.036957
| null |
CO_7004467471058829150223715
|
7004467471058829150223715497886200427857440757775109162988015257576420198640859863415787860201623964875073258996108914253970478046360021863507321832739990
|
8974461760384860711700611152901388887066235573630614165127029499180404787925541947946229786381716176326005943450328258473790572027355350421202939753343904
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.780795,
-1.71824,
-4.60084
],
[
-1.21975,
-1.35819,
-3.41274
],
[
-0.913464,
-1.92866,
-2.26965
],
[
-0.0723079,
-2.99483,
-2.37824
],
[
0.478579,
-3.54157,
-3.47682
],
[
0.00916862,
-2.81444,
-4.67482
],
[
0.216252,
-3.85974,
-1.37017
],
[
1.07574,
-4.83523,
-1.88248
],
[
1.23954,
-4.66242,
-3.22849
],
[
0.674402,
-3.25401,
-5.83106
],
[
-1.84362,
-0.426364,
-3.43743
],
[
0.135412,
-3.66841,
-0.355475
],
[
1.21381,
-5.76295,
-1.31907
],
[
1.16798,
-4.08234,
-5.71308
],
[
0.242401,
-2.95892,
-6.71415
],
[
-1.77206,
-0.385457,
-6.98237
],
[
-2.6621,
0.659041,
-6.75412
],
[
-3.35095,
1.00294,
-7.88674
],
[
-3.33885,
0.283095,
-9.09204
],
[
-2.35532,
-0.563142,
-9.31157
],
[
-1.69744,
-1.12162,
-8.12313
],
[
-0.980941,
-2.1658,
-8.09557
],
[
-2.87948,
1.34631,
-5.72533
],
[
-2.48189,
-1.34866,
-10.6096
],
[
-1.41228,
-0.869675,
-6.05168
],
[
-4.10131,
1.65182,
-7.80432
],
[
-4.0311,
0.691897,
-9.75783
],
[
-2.59971,
-2.40395,
-10.2856
],
[
-1.56698,
-1.34434,
-11.239
],
[
-3.28618,
-1.0078,
-11.258
],
[
-4.43015,
4.43638,
-5.78971
],
[
-4.30453,
5.15926,
-6.89703
],
[
-5.2002,
5.20507,
-7.99379
],
[
-6.06996,
4.23298,
-7.91438
],
[
-5.98868,
3.11515,
-7.05976
],
[
-5.31659,
3.33196,
-5.85321
],
[
-7.07987,
3.96437,
-8.71202
],
[
-7.61493,
2.7328,
-8.36156
],
[
-6.92,
2.15215,
-7.319
],
[
-5.52891,
2.58547,
-4.81686
],
[
-3.59616,
5.95621,
-6.8156
],
[
-7.52724,
4.49326,
-9.43791
],
[
-8.38017,
2.41528,
-8.96574
],
[
-6.02344,
1.70783,
-4.88984
],
[
-4.80661,
2.50226,
-4.05795
],
[
-2.73945,
3.69751,
-3.51391
],
[
-1.81829,
4.71632,
-3.53958
],
[
-0.73938,
4.35071,
-2.60523
],
[
-0.739904,
3.3227,
-1.77141
],
[
-1.70871,
2.41072,
-1.63649
],
[
-2.77918,
2.6141,
-2.59596
],
[
-3.76225,
1.79723,
-2.70924
],
[
-1.94345,
5.775,
-4.09384
],
[
-1.78042,
1.20021,
-0.812938
],
[
-3.37749,
3.93499,
-4.27249
],
[
0.0995786,
4.96068,
-2.5564
],
[
0.224202,
3.11491,
-1.29776
],
[
-1.86042,
0.226605,
-1.39129
],
[
-2.6946,
1.17509,
-0.0794222
],
[
-0.886766,
1.1088,
-0.206124
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_5442"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1001241506398348262444591
|
10012415063983482624445911728134824961550980295535929065604054225321389152679643443151327064911772781376467916582147559277768285861677278312544234639567633
| 2025-04-16T17:50:49
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.280435
|
[
[
0.042523013741337316,
1.5524262468204573,
-4.431941510952329
],
[
-0.9055812545768683,
-1.1816371400080445,
0.2761066214327401
],
[
-0.9264957618881245,
-0.23524028991682105,
-0.3381649905248791
],
[
-1.2607983116785777,
-2.7443753707360634,
4.199323448398377
],
[
3.049485205780637,
2.2118078015017075,
-0.8289655558053002
],
[
1.8509881021760417,
0.7175241451911658,
2.569696087403693
],
[
1.2102140844785358,
-0.16349828278264064,
4.082543916594079
],
[
-1.6874273750837838,
-0.8310773876652591,
-2.098636163141939
],
[
-2.3068662536621978,
-0.009716551396902022,
-2.8130120743899223
],
[
-0.5170258743963829,
-0.32683525109877115,
-0.8352620236916665
],
[
-0.2068840687351842,
-0.19999611447161394,
0.6547546047950571
],
[
-0.07658707846299372,
0.3420733972094396,
-0.5489071635840991
],
[
1.2628234153307356,
0.6757601767245044,
-0.11921616080247187
],
[
0.8763755305998189,
0.2778689386152602,
0.571781728391662
],
[
-0.2705165547989147,
0.017354184288705703,
-0.10186488190872751
],
[
-1.1667762616013115,
0.7384820166063225,
1.6849773032134003
],
[
-0.7084393654239914,
1.54678457690299,
-0.5509409400570369
],
[
-0.4830587718110482,
-0.9390800248400766,
-0.7294796286365592
],
[
1.8347048811613689,
1.7033246555737416,
1.8503940139526036
],
[
-0.3672757471143864,
-0.3157808737324319,
-2.6683060596736423
],
[
-0.5876486540088891,
-2.4843208396442056,
-0.38658708350443755
],
[
0.20082306793299828,
1.4166792559700403,
0.4781673008910613
],
[
0.6258914572388222,
-1.0922160213546317,
-0.6598368777722066
],
[
-1.3191750683495564,
-1.1976818584512643,
0.2149792796513469
],
[
0.6704654196382419,
-0.45544884685754056,
-0.5631305896634937
],
[
0.5203649103967286,
0.5310107979043243,
0.21401009192916867
],
[
-0.7680259805937965,
-0.42584937681707363,
-0.5161325738560307
],
[
0.9119297593879152,
0.2793988242008732,
-0.23340815652702104
],
[
-0.4089594919888316,
0.4846675800657603,
1.4288081958310361
],
[
0.9698468565575477,
0.29469074180037835,
0.3054918727999381
],
[
-1.1507879164931627,
1.7254186665110938,
1.107753379782214
],
[
-0.33492092191207573,
-1.729820123057004,
-0.27591842122181154
],
[
-0.059727982148521076,
0.688084255053053,
1.4456464773756366
],
[
0.6058442320055779,
-1.6973404092354596,
-1.163883875871142
],
[
-0.9830252077329379,
-0.3856959511692804,
-1.6640671323125342
],
[
1.8880904294733891,
-1.4254734962410804,
0.05862393206321198
],
[
-1.3466418917601921,
1.7584534408625656,
-3.832042497591522
],
[
-0.1179312824038973,
-0.6694333539654079,
1.575201074189049
],
[
0.43935642790003043,
0.997010131240879,
1.4052007776675532
],
[
-0.5549911473613524,
-0.8001717908153063,
-0.10672643159702302
],
[
0.5462966445292833,
0.9719066514928257,
-0.09329960410628232
],
[
-0.025318999344439364,
-0.7891009350894848,
0.6735659530671344
],
[
0.679675955306728,
0.022006155262849644,
0.4359870370269543
],
[
0.350806060452941,
0.11591615249563675,
0.7405981848766714
],
[
0.1451413903194415,
0.9510875452101509,
0.23793363441008694
],
[
-3.0062078300878445,
0.6649841969052069,
-5.402169971624202
],
[
-2.101437484253917,
-0.7309670174003496,
-3.2714010074919226
],
[
-0.6894155330428012,
-2.143149415795898,
-0.26121755635847144
],
[
1.674062558261621,
0.7164573882352111,
-1.7285365455815462
],
[
1.4714351099653191,
0.9998201251736375,
2.5018139191577045
],
[
1.5577210039067197,
-2.6389919254368417,
5.4230281056003875
],
[
0.9135645861049675,
1.4997431969916264,
0.05636552953206908
],
[
0.8717008801993349,
-0.026239402449729457,
2.5208811156427955
],
[
0.9282303260441482,
0.5553944335276279,
1.8383171110162881
],
[
0.35941947241071587,
-0.6790298301586091,
0.6068069151121711
],
[
0.45910444081636054,
1.8548475074231943,
0.1802481015552838
],
[
-0.8012862482855517,
0.06262817341739275,
0.3352157978185998
],
[
-0.7314180040809158,
-0.17718269305055087,
-1.2079027777406341
],
[
-0.2998606102674071,
0.9519157995946521,
-1.3853183360291312
],
[
-0.7463872927474006,
-0.8301624050729566,
-0.8579934869563574
]
] |
[] | null | null | null | null | null | null | 6.228965
| 2.086871
| null |
CO_4862806120294544111639702
|
4862806120294544111639702701254040300697319693290751507987163046842244639970471529944718069820887875836953965967346774446987744170389361076635156940268812
|
6204511242575246996336396452508490388781022051896465047481113954978139275675523179831404339878042982825625854880191027603883507716327677612022916074828898
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.66017,
-3.17202,
-7.21231
],
[
-6.04247,
-3.69413,
-6.09572
],
[
-7.09975,
-4.50033,
-5.97779
],
[
-7.78085,
-4.57285,
-7.15985
],
[
-7.5994,
-4.04068,
-8.36461
],
[
-6.39567,
-3.31769,
-8.44228
],
[
-8.94574,
-5.36211,
-7.36992
],
[
-9.37574,
-5.11861,
-8.58296
],
[
-8.5246,
-4.36038,
-9.24379
],
[
-5.88643,
-2.7328,
-9.52871
],
[
-5.37372,
-3.45782,
-5.27455
],
[
-9.33202,
-5.93965,
-6.6126
],
[
-10.3557,
-5.58112,
-8.9077
],
[
-6.4421,
-2.90243,
-10.389
],
[
-4.88061,
-2.48264,
-9.53641
],
[
-3.14177,
-1.94896,
-6.93552
],
[
-2.92517,
-1.40111,
-5.65495
],
[
-1.75479,
-0.646254,
-5.58955
],
[
-1.12291,
-0.24411,
-6.74329
],
[
-1.49453,
-0.533626,
-7.99196
],
[
-2.57718,
-1.47406,
-8.13012
],
[
-2.93498,
-2.08127,
-9.17799
],
[
-3.73866,
-1.34976,
-4.71878
],
[
-0.722025,
-0.193078,
-9.2998
],
[
-4.16167,
-2.30306,
-6.99377
],
[
-1.68045,
-0.131399,
-4.71955
],
[
-0.226059,
0.38944,
-6.49403
],
[
-0.138566,
0.686005,
-9.10505
],
[
-1.27177,
-0.106791,
-10.2877
],
[
-0.221813,
-1.13704,
-9.56165
],
[
-0.0609358,
4.92364,
-4.21028
],
[
-0.678327,
4.75033,
-5.38643
],
[
-1.10314,
5.66814,
-6.25644
],
[
-1.08387,
6.88182,
-5.61783
],
[
-0.680035,
7.29434,
-4.33034
],
[
-0.0916113,
6.21757,
-3.65699
],
[
-1.38633,
8.009,
-6.23868
],
[
-1.29623,
9.07582,
-5.42866
],
[
-0.87956,
8.65835,
-4.23976
],
[
0.706814,
6.37717,
-2.586
],
[
-0.895818,
3.6672,
-5.6238
],
[
-1.59454,
8.15937,
-7.24104
],
[
-1.79472,
10.0059,
-5.73007
],
[
0.889815,
7.33022,
-2.3333
],
[
1.11117,
5.51267,
-2.18613
],
[
0.0876839,
2.74319,
-1.98276
],
[
-0.579732,
1.61154,
-2.39066
],
[
-0.866646,
0.649708,
-1.45711
],
[
-0.211549,
0.603418,
-0.225648
],
[
0.690706,
1.59201,
-0.0318653
],
[
0.829317,
2.85893,
-0.954947
],
[
1.53632,
3.79555,
-0.666222
],
[
-0.994555,
1.52695,
-3.60036
],
[
1.50361,
1.54721,
1.28379
],
[
0.0259855,
3.51064,
-2.74688
],
[
-1.28047,
-0.271623,
-1.79489
],
[
-0.0444718,
-0.364925,
0.243883
],
[
2.63162,
1.44725,
1.30997
],
[
1.23479,
0.735072,
2.06071
],
[
1.5079,
2.52542,
1.88415
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_13368"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1001242511254404300673636
|
10012425112544043006736367973993100704594304592971171626752605954428189205571304411293310705443625558433952186727360231324307896687499822859246727668455220
| 2025-04-16T16:49:28
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.048721
|
[
[
0.28020843202069723,
-0.8260818428959109,
0.45435173502885556
],
[
-1.05556468073785,
0.7619810245100539,
-0.6471702230228432
],
[
-2.4817536846932904,
-0.9943258932094324,
0.8993931969502538
],
[
0.6721609561007552,
-1.8219558346145945,
-0.08068498628159979
],
[
-0.808254859782377,
-0.22166689175489643,
0.04677512431341388
],
[
-1.5238970028642569,
1.036623240154071,
-0.012260159639399118
],
[
0.3973769398369831,
1.8109933891485246,
-0.9434381172820863
],
[
3.17690628868214,
2.558408411158369,
0.24501455893601481
],
[
-0.33642522267638725,
-0.8002411733815474,
0.08970905630331323
],
[
-0.24732933480222846,
0.19743156136693285,
-2.0898896233851896
],
[
1.29019917412318,
0.2971889478260915,
-0.043268009046349504
],
[
0.5439853377913818,
-1.3731113407811142,
0.6806039471302007
],
[
-0.810158543943613,
-0.29265783260951855,
-0.39098507092203566
],
[
1.917092342162106,
1.357383180296369,
1.2552867340728122
],
[
-0.743269413676948,
-1.4906627536348425,
0.4677772615964792
],
[
1.1688837570508803,
0.30968171251881343,
0.44880112972957964
],
[
-2.2769883860746893,
-0.7690493734458507,
0.44624264759944454
],
[
2.213299526675888,
0.43699308423744804,
0.025368260966470442
],
[
1.2988850041344688,
-1.4641542769204097,
0.18039553950854584
],
[
-0.4759340495401808,
1.6727963264277241,
-1.4264275065268934
],
[
-2.06138206148094,
0.4415376423262302,
-0.8727936556176298
],
[
0.5246189289893769,
0.22200556540636007,
0.2901873796103018
],
[
0.6972384173864682,
-0.26288967620487835,
-0.18131832763955044
],
[
2.3020918658227427,
0.868864867804236,
-1.0282713137428168
],
[
0.25519168048044505,
-0.788307371988104,
0.3723046822437381
],
[
-0.7688672442094681,
0.35506918550740835,
0.31011535355781944
],
[
-0.2542489448616461,
0.7432910957288982,
0.18199914407078976
],
[
-0.47154993863583083,
-0.07666990390144385,
0.7663824810559642
],
[
-0.6283285198780355,
-1.8519247668202945,
0.5732344258723319
],
[
-1.664708921050263,
0.05662831600170667,
0.15124402066137202
],
[
-0.9360575467982052,
0.32918601917122225,
2.013065776914899
],
[
2.2043405028100254,
-0.9930293065028046,
-2.972626668027225
],
[
-0.6290830552859058,
-0.274197299937997,
1.6308025282103893
],
[
0.051801891237570646,
0.6906947741078687,
-1.7468578794795468
],
[
-0.3157826082965879,
1.716164766738707,
0.09493226261813967
],
[
-0.30285576892382104,
-2.1442725460869236,
1.7606997014446162
],
[
0.36622156574856296,
0.7550991412210297,
-0.873318361274827
],
[
1.626379389612529,
-0.7275499260129829,
-1.5474784025653996
],
[
-1.978647687648998,
-0.35829287299137846,
1.3771658844958194
],
[
1.6317608749065924,
-1.510163591158939,
-0.5727010473943546
],
[
-0.4179623135996337,
1.247286056903153,
-0.42901669096597295
],
[
-0.044668496145923074,
-0.3416835539153732,
0.12788507881323946
],
[
0.2751608503266682,
0.367030306286309,
0.08847664847045836
],
[
-2.176812969653929,
2.3867689515094312,
-0.034308464811240134
],
[
0.7061757592003804,
-1.3113782024682297,
0.9601332972838147
],
[
-0.5424545849236908,
1.0920122100662988,
1.6289682266153944
],
[
-3.2252485917105216,
1.2233707536019758,
-0.6436360485549448
],
[
3.1126146682391207,
-0.4225016679959478,
-1.306577796166434
],
[
0.2535859077130061,
-0.2427821748672123,
-0.14374506617384245
],
[
-0.1990408032626839,
0.0513960032250611,
1.2917082449389206
],
[
0.5512965257090218,
-1.3029829119530747,
-2.237128101769264
],
[
-0.5324851774369445,
0.7487896641034935,
0.5612442511438178
],
[
1.2007737190593766,
-1.0820384661691624,
-0.15704396955807637
],
[
0.14239427433733895,
0.7138772240531258,
-0.2245237189198675
],
[
0.410015407918811,
-0.5897257945857275,
0.9752066597996609
],
[
-1.5394343612918395,
0.467690533388678,
1.4942663106689815
],
[
-0.6847712375150478,
0.2123887080843255,
-0.13120937101825897
],
[
0.004800146117172266,
-0.999564276960624,
-0.8654347671856992
],
[
0.998397782565698,
-0.5060764381614832,
0.6078086259122749
],
[
-0.13988436000357263,
0.7112927234606504,
-0.8954297178537396
]
] |
[] | null | null | null | null | null | null | 4.086345
| 1.758874
| null |
CO_2698299993076519508031178
|
2698299993076519508031178700765823512535085233481551589854057985104715597536148970736264084681696688165407272290965886308776043429404090352059665523948174
|
548510972948772701238829969277219872860131083549562772374160672631969810942329897623026169497444975504235705141448410543354441416162248012351439204175935
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.72238,
-3.62539,
-6.32521
],
[
-2.88598,
-4.64981,
-5.93337
],
[
-3.13801,
-5.9176,
-5.69317
],
[
-4.53436,
-6.13794,
-5.68835
],
[
-5.47911,
-5.25027,
-6.12582
],
[
-5.01659,
-3.94861,
-6.43861
],
[
-5.32305,
-7.28383,
-5.34233
],
[
-6.68756,
-7.00242,
-5.56848
],
[
-6.78208,
-5.73682,
-6.02755
],
[
-5.99023,
-3.00897,
-6.68503
],
[
-1.88092,
-4.3447,
-5.80681
],
[
-4.96733,
-8.0365,
-4.82228
],
[
-7.39006,
-7.58889,
-5.01091
],
[
-6.8626,
-3.46878,
-7.16166
],
[
-5.59837,
-2.08574,
-7.10806
],
[
-2.62811,
-0.823658,
-6.76944
],
[
-1.43979,
-0.266366,
-6.22027
],
[
-1.37507,
1.09215,
-6.42625
],
[
-2.25566,
1.85873,
-7.15468
],
[
-3.37515,
1.28664,
-7.614
],
[
-3.57962,
-0.137273,
-7.43993
],
[
-4.59952,
-0.712548,
-7.89704
],
[
-0.681411,
-0.892357,
-5.50763
],
[
-4.2163,
2.16608,
-8.54082
],
[
-2.89612,
-1.80288,
-6.63691
],
[
-0.386911,
1.38706,
-6.3181
],
[
-1.82984,
2.78446,
-7.49557
],
[
-4.18525,
1.79046,
-9.59762
],
[
-3.76177,
3.24881,
-8.65515
],
[
-5.18777,
2.2754,
-8.15337
],
[
-1.31623,
4.82201,
-4.87917
],
[
-0.459351,
4.9931,
-5.82574
],
[
-0.459021,
5.8988,
-6.88211
],
[
-1.5375,
6.69512,
-6.69033
],
[
-2.49567,
6.61566,
-5.6987
],
[
-2.2989,
5.74559,
-4.6999
],
[
-2.01602,
7.77984,
-7.43042
],
[
-3.15529,
8.31763,
-6.78172
],
[
-3.39015,
7.64242,
-5.72479
],
[
-3.05615,
5.63826,
-3.59273
],
[
0.313951,
4.15568,
-5.8154
],
[
-1.53745,
8.24164,
-8.20529
],
[
-3.81803,
9.03444,
-7.25462
],
[
-3.72882,
6.25443,
-3.3087
],
[
-2.59134,
5.28112,
-2.7933
],
[
-0.603138,
2.68878,
-3.11671
],
[
0.525671,
1.92407,
-3.40055
],
[
0.537888,
0.77695,
-2.6179
],
[
0.0238725,
0.755982,
-1.33151
],
[
-0.887152,
1.68268,
-0.899098
],
[
-1.16833,
2.83118,
-1.7666
],
[
-1.86549,
3.79338,
-1.51449
],
[
1.17122,
2.2278,
-4.39342
],
[
-1.51611,
1.58523,
0.517826
],
[
-0.86814,
3.47838,
-3.82121
],
[
1.3554,
0.191021,
-3.00189
],
[
0.48003,
-0.0360581,
-0.711194
],
[
-1.20284,
2.39519,
1.25693
],
[
-1.36859,
0.579149,
0.87396
],
[
-2.61435,
1.55419,
0.603263
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_10860"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1001357543484886788689183
|
10013575434848867886891833771709457249440134084452704692593110741020029223954745011248079910400881184153996894048227513718734485211232470277430743439567465
| 2025-04-16T21:27:46
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.999754
|
[
[
1.5118461183902818,
-1.4852509134680483,
0.5685077385471671
],
[
-1.0291429322312187,
1.4336823211094627,
0.41209558398292245
],
[
0.33369198320753296,
-0.5804545491717806,
-0.9202339852848788
],
[
-0.11376832842944035,
-0.05384434053128859,
-0.05642320379025687
],
[
1.7018199211683909,
-1.8320856892857729,
-0.2549796300123711
],
[
-0.34670078073667193,
0.9879990704503357,
-2.006118847470024
],
[
0.5289293209170958,
-0.44977682206734293,
1.0503826703217292
],
[
-1.8547217515218826,
0.4458393614331691,
-0.5857146149749226
],
[
0.18854148642627225,
0.7239637146204039,
0.7732470187034279
],
[
-0.4147963003738514,
0.8855947390890849,
0.024427953737489974
],
[
0.30355219643246456,
-0.12574852941405723,
0.17008312195994574
],
[
0.211916039351809,
0.1762950298437057,
-0.5157119420481949
],
[
-0.7356503406216137,
0.3494253473847461,
-0.4427865285185673
],
[
-0.14083056475068356,
-0.10246460746567272,
1.0688124144794815
],
[
-0.41033023131312935,
-0.24864716991976749,
0.9178576323911263
],
[
-0.2108471141906594,
-0.19828930334208658,
0.5890840058479987
],
[
0.531656923052443,
0.7000527477296168,
0.6525907360104174
],
[
-1.7746586064902172,
0.6879628355621313,
2.1616311968783313
],
[
-0.10983607148773455,
-0.048369622413838693,
-1.7695026145364368
],
[
0.11884843320139485,
0.02172901527482095,
1.1376008924969925
],
[
1.6154169441464592,
-0.6485535379372722,
-0.418345652278115
],
[
-0.9054728443171168,
0.3298017894466107,
-2.43349810987271
],
[
0.5790105245118908,
-0.6749839592646838,
0.9420548023676573
],
[
0.49414697317843,
-3.4692453951279894,
1.4028677888777012
],
[
0.11121938640216347,
-0.3539551616782021,
-0.4882668006895095
],
[
0.4043802426169289,
0.15618579394188362,
0.516297357450853
],
[
-0.24639223651693665,
-0.296197210769885,
-0.3260828838960958
],
[
0.4449720793551572,
-0.27059547746801377,
0.14106429727070777
],
[
-1.3746507664695853,
1.2276724727089146,
-2.157342487002562
],
[
0.5515350282804751,
2.6698411489517233,
0.14974015353809944
],
[
-0.3734984960241215,
-0.14733518033577253,
1.0261594818828579
],
[
-0.4163938339615493,
-0.006555308222548777,
0.007543229237612091
],
[
-0.5330012102733614,
-2.703478684347414,
-1.0535005493921819
],
[
1.7738910618511767,
3.5651277652625915,
1.5365116206889393
],
[
0.20357885673588097,
2.011543696867988,
0.739180178679122
],
[
-1.70396210790108,
-1.6699039406975542,
-1.2689160719287689
],
[
-3.2303742287915718,
-0.21397540064604817,
1.846196368695026
],
[
1.1755444834100115,
-0.7887236673855498,
-2.122959089019782
],
[
0.5674583272327729,
-0.05400782320299383,
0.6938776993341723
],
[
6.22513393544966,
3.9439565769381733,
0.4918313300301383
],
[
0.23650131805825034,
-0.13091102598342286,
-0.5136174558297963
],
[
0.7467211963474352,
0.09123764096580914,
-0.41240867281308474
],
[
-0.34654857273198075,
0.052660066853763385,
0.20961036994741447
],
[
-1.1172284364844938,
-2.0449427296922247,
-1.816448593419219
],
[
-3.117345691974675,
-2.0585807403689613,
0.576378323405125
],
[
-2.3075904341973383,
0.5099661982813662,
0.8843371800759677
],
[
3.8752157994349528,
-0.02122291281819713,
-1.1466032804667554
],
[
-2.194596588663562,
-0.5613439885827892,
-0.3604593436222521
],
[
0.8846624108552222,
1.1173628652065855,
1.676963616812571
],
[
-0.8984305138436605,
-1.1634242163697956,
-0.7749122002932108
],
[
4.417544628457332,
-1.339261321276311,
-1.1012791190698556
],
[
-1.4601257516680446,
0.6131033829985373,
0.30234537342091106
],
[
-1.0926713444455878,
0.8306264009846929,
0.878287887581835
],
[
1.8832813503508132,
-1.2961704112302916,
0.6309954122679221
],
[
0.8308518943249761,
-0.04212436753417916,
-0.0006415328895157662
],
[
0.12419522721233799,
0.1285437795514895,
-0.12473727851109542
],
[
-2.251828532991565,
-0.04650149681780114,
-0.46168894140883593
],
[
-1.4424158516350425,
0.30267840973886767,
-1.2565356202651494
],
[
-0.38038124659522365,
0.08721908945734116,
0.6094261069877669
],
[
-0.041885951690933704,
1.0768434465218713,
0.0017204231217417454
]
] |
[] | null | null | null | null | null | null | 7.385728
| 1.853272
| null |
CO_1239465313463103949890374
|
12394653134631039498903749145536282608125319487375053856744012905059258564478009743970945893194599059344018627080386990363554932981264657869651002703009922
|
9974272113493739470040709065259279295510014985833088129472314006955076939924924653682723574205047948046259467646635157128828311445298646013818686230539973
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.69271,
0.187054,
-7.67402
],
[
-7.15317,
0.573277,
-6.4901
],
[
-8.2838,
1.28992,
-6.23924
],
[
-8.9483,
1.46182,
-7.405
],
[
-8.63446,
0.934456,
-8.66981
],
[
-7.42255,
0.187765,
-8.77739
],
[
-10.1246,
2.15536,
-7.66321
],
[
-10.3912,
1.91617,
-8.97858
],
[
-9.56161,
1.16276,
-9.65033
],
[
-6.9692,
-0.364598,
-9.97406
],
[
-6.52307,
0.392923,
-5.62887
],
[
-10.7822,
2.42445,
-6.92476
],
[
-11.2895,
2.31645,
-9.3849
],
[
-7.45412,
-0.083782,
-10.8472
],
[
-5.94147,
-0.452548,
-10.166
],
[
-4.08912,
-0.871289,
-7.8127
],
[
-3.43085,
-1.18307,
-6.68456
],
[
-2.15819,
-1.7794,
-6.86251
],
[
-1.72375,
-2.28123,
-8.02171
],
[
-2.49222,
-2.15452,
-9.1559
],
[
-3.71899,
-1.31818,
-9.02811
],
[
-4.32268,
-0.913093,
-9.99791
],
[
-3.9173,
-0.792195,
-5.6203
],
[
-2.11609,
-2.67769,
-10.4907
],
[
-5.02309,
-0.355377,
-7.66598
],
[
-1.72176,
-2.04534,
-5.98931
],
[
-0.69789,
-2.65932,
-7.96406
],
[
-1.03616,
-2.67023,
-10.6176
],
[
-2.45938,
-2.0162,
-11.1966
],
[
-2.47523,
-3.83155,
-10.6582
],
[
1.80787,
2.29964,
-2.6129
],
[
2.76533,
1.63908,
-3.25999
],
[
4.00073,
2.0613,
-3.61816
],
[
4.18587,
3.25677,
-3.22258
],
[
3.30851,
3.98483,
-2.38777
],
[
2.06998,
3.50106,
-1.99752
],
[
5.38194,
4.09542,
-3.30408
],
[
5.02211,
5.25166,
-2.51028
],
[
3.82051,
5.2239,
-2.02913
],
[
1.05829,
4.06875,
-1.23851
],
[
2.48164,
0.607599,
-3.4624
],
[
5.98008,
4.05662,
-4.10052
],
[
5.76563,
6.05219,
-2.47586
],
[
1.38907,
4.87731,
-0.574019
],
[
0.207798,
3.67205,
-1.12935
],
[
-0.896469,
0.114917,
-2.30551
],
[
-1.59152,
-0.836469,
-3.03422
],
[
-2.8982,
-0.600908,
-2.98055
],
[
-3.47439,
0.386411,
-2.27221
],
[
-2.86577,
1.33263,
-1.4599
],
[
-1.4875,
1.13149,
-1.33991
],
[
-0.59799,
1.60038,
-0.61907
],
[
-1.02917,
-1.70968,
-3.75106
],
[
-3.58918,
2.33127,
-0.593556
],
[
0.0967466,
0.055628,
-2.22418
],
[
-3.48804,
-1.15275,
-3.61086
],
[
-4.48873,
0.263507,
-2.0904
],
[
-3.04505,
2.26349,
0.433609
],
[
-4.65213,
2.13418,
-0.665924
],
[
-3.36043,
3.2808,
-1.03547
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_19114"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1001352162249186655672070
|
10013521622491866556720706607412727687324074790651710329480757684226738022302858049602862564614511199894707198824050351265312397720671828596071924491319574
| 2025-04-17T18:48:22
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.358513
|
[
[
-0.9033046391220872,
-0.558122035662975,
-0.4576213884629603
],
[
0.5711789673474437,
-0.2732151029846486,
-1.062932241990561
],
[
1.1250253023658205,
-0.5339378749176142,
0.3979042473404144
],
[
-0.7113447603853311,
0.6135803881414438,
0.6308349650834898
],
[
-0.004369757385958879,
1.010609114224105,
0.436472714990641
],
[
-0.5963344840201779,
3.4471817390633674,
-1.4422944321441207
],
[
1.9825504570000512,
-0.44551413065391465,
0.03802056219744262
],
[
0.578498828085864,
3.4040344556822775,
-1.6784770240387017
],
[
-0.3446167019032093,
-1.9188876160635904,
0.8334103764551111
],
[
-0.34869986592648916,
-2.429482593851515,
0.989612215115438
],
[
-1.119665499123707,
-1.211536689647504,
0.8424344464768245
],
[
-0.39385967736960603,
0.5881299955621857,
0.1258552051096527
],
[
-1.4794401235453687,
-2.3434525481231283,
0.16726315428329017
],
[
0.7154470046143273,
-0.44529297372402166,
0.014137001420320693
],
[
0.9974741271526155,
0.915277468209041,
0.23584695373039039
],
[
-1.547582476414761,
-1.0916522880039237,
0.5561142776523776
],
[
2.939813050605647,
0.12677322318922826,
0.7100178188059731
],
[
0.6270059147090674,
0.41112856446593926,
-0.44348469059136686
],
[
-0.575437322350482,
1.129222947623398,
0.6642773620116272
],
[
1.0674247631546625,
-1.6616344060837112,
-1.1984884307838153
],
[
-1.7090834085717401,
1.8957268481702838,
-1.6535556735270307
],
[
0.6354098780450025,
-0.17905168592866644,
0.38874921772492105
],
[
-1.196918650222614,
0.0022353415006885597,
-0.2311631968680873
],
[
-1.359057034706932,
1.3441311101443476,
2.4499244324302554
],
[
-0.02005546441298536,
-0.9276796019246107,
0.5758709633894878
],
[
0.20756011511499442,
0.1622242454100412,
0.04293336825654863
],
[
0.13115473224734422,
-0.4224075678904835,
-0.5390765212298345
],
[
0.6198074734615691,
0.207674596349292,
-0.005482350199736399
],
[
-0.44477694088760455,
-0.792830248024936,
-0.15611641137564267
],
[
0.5280793844806441,
0.0088157922306789,
-1.1462433584043807
],
[
3.6592191979060984,
-2.069009807357054,
-2.663440607215996
],
[
-0.07089423890292385,
-2.370685205372701,
1.764693535413861
],
[
0.17817833287610846,
1.90057929139676,
-2.077695637368343
],
[
-1.8386596874371028,
0.1653451599677669,
2.2569498336622256
],
[
-0.3564260483184579,
-0.8272743557531772,
-0.11580817587692425
],
[
-1.1422191695624055,
1.5811462928338202,
2.138930088486371
],
[
0.6263814716128988,
0.18328488975144236,
-1.1537410119687932
],
[
0.2273072607492466,
1.0233278058981492,
-0.08238095638515197
],
[
0.45652427663427525,
-0.5237343012698048,
-0.6995193692516394
],
[
-2.1875889494732266,
2.711028374836507,
-0.4618970891075588
],
[
-0.2450579230399154,
-0.1592243167021982,
0.9769325511349045
],
[
-0.6391088361077231,
-0.14090905377874363,
0.6313856892030274
],
[
-0.0660014670598199,
-0.38132875226545154,
0.25583086737193983
],
[
0.6587571115850818,
-0.5750947459296674,
-0.6236365238359913
],
[
0.7538112273351821,
-0.5192114252329728,
-0.20739403059705513
],
[
-0.08519441944622247,
0.20339542657638143,
0.16635814543488478
],
[
-0.6050289868522467,
1.2588729454653913,
-1.642849076273974
],
[
-0.08942285321756929,
1.7694028770974655,
0.5632129814609047
],
[
1.198254264622752,
-1.9122095440628992,
-1.1978423056356966
],
[
-0.4169762138769343,
-1.217989268307912,
0.7594745793045996
],
[
-0.06766361316232965,
1.5018593652619754,
-2.1068363151895415
],
[
0.44389231316803246,
-0.5732647807450623,
0.6158093030819343
],
[
-0.2667026818608575,
-1.4689113191183047,
2.4032559838124365
],
[
-1.0433013121547625,
1.6738804290252387,
3.5703227849098824
],
[
0.6095301808371284,
-0.6782232578260581,
-0.2006435405428498
],
[
0.0017815881902935322,
-0.32063028147163525,
-0.19400969992813705
],
[
0.0848093462035852,
1.0410593879831016,
-0.5335172431097785
],
[
-0.415348759057545,
-1.6111369070914703,
-1.2734953213006714
],
[
0.8179337277729893,
0.3401246143801469,
-0.7595699803331809
],
[
-0.15267980614152066,
-0.03652666881806718,
-0.19363243222420193
]
] |
[] | null | null | null | null | null | null | 4.976405
| 1.734971
| null |
CO_7271710967574957698643718
|
7271710967574957698643718157560705201745035603891162551470123890038898728576781973384288081103516066930843444714651843256767426428727504030439784894794499
|
10776461503013181195966944294381313699133256116386280337111478530259962927410421589867766489253395587012954903888161841284517452816832718337540478428365144
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.65138,
-3.17705,
-5.41835
],
[
-2.58629,
-3.94552,
-5.15618
],
[
-2.6257,
-5.28539,
-5.0313
],
[
-3.81749,
-5.86624,
-5.19713
],
[
-4.97453,
-5.17714,
-5.58779
],
[
-4.84568,
-3.78879,
-5.69294
],
[
-4.33216,
-7.13637,
-4.89961
],
[
-5.67059,
-7.12744,
-5.13769
],
[
-6.09411,
-5.92627,
-5.61957
],
[
-5.82437,
-2.92461,
-6.23769
],
[
-1.59599,
-3.36247,
-5.30599
],
[
-3.75838,
-7.98435,
-4.77397
],
[
-6.18462,
-7.98173,
-5.36348
],
[
-6.82128,
-3.17167,
-6.22835
],
[
-5.69021,
-1.9518,
-6.42541
],
[
-2.54779,
-0.812086,
-6.30884
],
[
-1.2439,
-0.89598,
-6.52375
],
[
-0.746742,
0.244318,
-7.09847
],
[
-1.48896,
1.29982,
-7.50345
],
[
-2.85601,
1.34311,
-7.35665
],
[
-3.42583,
0.126519,
-6.75109
],
[
-4.6608,
-0.0758163,
-6.73042
],
[
-0.421221,
-1.75929,
-6.14022
],
[
-3.69415,
2.20099,
-8.25112
],
[
-3.07315,
-1.63783,
-5.97274
],
[
0.262186,
0.293073,
-7.09826
],
[
-0.948807,
2.21951,
-7.75568
],
[
-4.28275,
1.63125,
-8.99832
],
[
-3.13032,
3.10307,
-8.60248
],
[
-4.496,
2.57584,
-7.51768
],
[
-1.40787,
5.21656,
-4.79566
],
[
-0.621159,
5.41997,
-5.92711
],
[
-0.770573,
6.29076,
-6.85543
],
[
-1.75003,
7.15136,
-6.61315
],
[
-2.61585,
7.10529,
-5.46134
],
[
-2.46404,
5.93803,
-4.61823
],
[
-2.22804,
8.22059,
-7.30726
],
[
-3.31893,
8.72441,
-6.62417
],
[
-3.57526,
8.11086,
-5.48331
],
[
-3.14599,
5.58537,
-3.48355
],
[
0.188353,
4.71517,
-6.18423
],
[
-1.76511,
8.58119,
-8.16043
],
[
-3.78545,
9.64297,
-7.00385
],
[
-3.8953,
6.21773,
-3.13762
],
[
-3.05346,
4.72289,
-2.95126
],
[
-0.869082,
2.64388,
-3.47664
],
[
-0.0323817,
1.72197,
-4.12657
],
[
-0.0432849,
0.429662,
-3.51962
],
[
-0.797091,
0.210564,
-2.35288
],
[
-1.64942,
1.10894,
-1.85766
],
[
-1.74929,
2.39905,
-2.41089
],
[
-2.62854,
3.24617,
-2.15986
],
[
0.49368,
2.06581,
-5.22625
],
[
-2.67539,
0.792026,
-0.878125
],
[
-1.07116,
3.60905,
-3.91628
],
[
0.691355,
-0.203153,
-3.80023
],
[
-0.763657,
-0.838597,
-1.94134
],
[
-2.53137,
1.6093,
-0.0127829
],
[
-2.83326,
-0.18422,
-0.356849
],
[
-3.6546,
1.0929,
-1.26423
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_10543"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1001487197259071437632586
|
10014871972590714376325861444027967704725749575331795147872162485077250207201597378824593333478158359190412191091805476524652195302924665160016091665669099
| 2025-04-16T15:45:08
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.987962
|
[
[
1.2387997017698067,
-0.5777269470364333,
1.6593751362704903
],
[
1.3374790566059966,
-1.8343623047405542,
-0.17149722538814408
],
[
-1.3731156771915043,
2.0663299057359974,
-0.4394691745701719
],
[
-0.28843763801791283,
-1.1818973246314481,
-0.010101884824162693
],
[
-1.1060881981924313,
1.2206735063393588,
1.6913474900763976
],
[
-0.6522958601038934,
1.6741406136486423,
-3.1990696821857334
],
[
3.689196802932578,
-1.4457939153288986,
-2.988745105447076
],
[
-2.6987129693287386,
0.032549096387785276,
0.6111346526814503
],
[
1.5049252074077475,
-0.5847779503306697,
0.7271986767713882
],
[
-1.773695923383624,
0.9733636853838857,
0.710815718317744
],
[
-0.9234429289735228,
0.3944333844642109,
-0.5715735806929391
],
[
-1.240438864897249,
0.6772952660025854,
1.5213255115029516
],
[
1.0747619695346429,
-0.4711032883656547,
0.012870856314631174
],
[
0.7373675591360772,
-0.6922688910794603,
0.6839733380032769
],
[
0.7043718124781159,
-0.4125535089201127,
0.04506137492726244
],
[
-0.7762001141790584,
-0.047058725552923765,
-0.9482688784566122
],
[
1.6883770489592071,
-0.5369430073179253,
0.8552051750755492
],
[
-1.4352000647459835,
0.3086938782319579,
-0.9187899606249891
],
[
0.3680779830365473,
-0.5612399147334278,
1.463516824593071
],
[
-3.5659430104159227,
0.9893607033128144,
-1.4008556944567134
],
[
0.5659189015443018,
0.2547133744144215,
2.156783090062245
],
[
-0.4846198795514696,
-0.03531017561134384,
-2.093410788621918
],
[
-0.5378579899102278,
0.43292986770196246,
-0.6590216326188754
],
[
1.7709509756067165,
2.950437256061292,
-0.5075204628213729
],
[
1.037794070959387,
-0.06384974022427246,
0.31962466790218047
],
[
0.5077893202655565,
0.22823525257271926,
0.9170423872377952
],
[
0.8629673496737554,
-0.08929839823937462,
-0.31263350707132687
],
[
-1.1159405225986463,
-1.2260072911191318,
-0.482746550262964
],
[
1.291959756741544,
-1.0173782508429878,
-0.7258110254465691
],
[
-0.4272608783990379,
-1.2585303690445768,
1.8616860266083177
],
[
-1.7229425761783697,
0.5507414651790941,
1.0209514530043968
],
[
1.653204424285436,
-0.16366003089018988,
-1.1634675804736963
],
[
0.28114856579326214,
-0.04593906439021045,
0.15433067757701624
],
[
-0.9669197795442575,
2.9388286854471035,
0.6433628547003711
],
[
0.8606603793462438,
-2.471350636167538,
-2.188378176164217
],
[
0.6489308056412074,
-0.5457329111785756,
0.27073510988257365
],
[
0.8581669433719598,
-0.2869112215606119,
-0.8157741953987399
],
[
2.823931155752091,
0.12873371432657407,
-2.5665001529462197
],
[
-1.6426409285752512,
-0.326535171499779,
1.9012167437240988
],
[
-0.30279115640900917,
-3.596427975458039,
-0.9806662004807455
],
[
-0.47578661158691876,
-0.10847573954837295,
0.32788119328485343
],
[
-0.24349551437637704,
-0.35891297967715696,
0.6314680810004385
],
[
-1.2229197669214094,
-0.04705222093733868,
0.8011908472569702
],
[
-0.14357291068135708,
5.093417551851978,
2.001825801183865
],
[
-0.5554377976315283,
-0.5949468326953589,
0.12519260160205165
],
[
-0.6375824196504221,
1.6527187463217494,
1.4222818981939969
],
[
-1.8450689019936104,
-1.7473912579575244,
-1.6536640837867822
],
[
1.5492780128772743,
1.7283153886516534,
1.6666906605985206
],
[
1.1836492344290324,
-1.2649525928322545,
-1.4680136821675625
],
[
2.039539562346211,
0.6368495662945022,
2.678145374848687
],
[
-0.5174378333834385,
0.2715516559590218,
-0.3127241380484791
],
[
-0.09190805001211232,
-1.1584026531381069,
-1.8911649444399412
],
[
-0.9300516184079731,
0.8388352258530754,
1.7751789757370242
],
[
3.2591289660880554,
-2.937211204371611,
-0.2956655668560637
],
[
0.27394578813537357,
-0.04083619346370814,
0.5273465311247241
],
[
-0.5620074593724683,
-0.6142004948272223,
-0.8604955957514215
],
[
-0.3285208138173872,
0.06039752391274624,
-0.21328287590675574
],
[
0.5023427888156421,
0.7455156742589987,
-0.277267912135198
],
[
-3.3196739279540632,
1.6779783368438448,
-0.7067481653718682
],
[
-0.40666162812313916,
-0.18198873668585364,
-0.3614302659085864
]
] |
[] | null | null | null | null | null | null | 5.474561
| 2.060186
| null |
CO_6578005405984276309311678
|
6578005405984276309311678344201297851306493061247854845146907394746876230497899673707209979620296406278676302477149392556003833796509664689370554651121170
|
1609685932054013881350477450258580049546456510097633991145988790916942101286632931703196461629877596107656788922597207756442739599130156685197528062364196
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.94717,
-0.112213,
-8.04251
],
[
-7.24865,
0.336081,
-6.78708
],
[
-8.23804,
1.09696,
-6.43361
],
[
-8.86664,
1.67843,
-7.51804
],
[
-8.58688,
1.35889,
-8.89152
],
[
-7.58384,
0.344848,
-9.07768
],
[
-9.91636,
2.63378,
-7.51108
],
[
-10.0507,
2.94608,
-8.87917
],
[
-9.40009,
2.19163,
-9.7258
],
[
-7.24371,
0.0246218,
-10.3885
],
[
-6.53978,
-0.0714511,
-6.0017
],
[
-10.5468,
2.7464,
-6.7799
],
[
-10.9108,
3.6191,
-9.14912
],
[
-7.76029,
0.574236,
-11.1066
],
[
-6.3821,
-0.42386,
-10.6206
],
[
-4.2653,
-1.26575,
-7.65235
],
[
-3.71441,
-1.41408,
-6.43241
],
[
-2.31947,
-1.66724,
-6.5058
],
[
-1.59373,
-1.82618,
-7.65424
],
[
-2.12049,
-1.82038,
-8.87362
],
[
-3.5817,
-1.4574,
-8.91078
],
[
-4.27211,
-1.27546,
-9.88007
],
[
-4.23711,
-1.37968,
-5.30724
],
[
-1.58792,
-2.24655,
-10.1857
],
[
-5.31081,
-1.03055,
-7.80612
],
[
-1.85235,
-1.70874,
-5.62848
],
[
-0.58555,
-2.08523,
-7.40008
],
[
-2.27988,
-2.77571,
-10.7722
],
[
-0.740819,
-2.79415,
-9.85613
],
[
-1.25851,
-1.3963,
-10.9652
],
[
2.34312,
1.17026,
-2.58736
],
[
3.14265,
0.900732,
-3.57482
],
[
4.14971,
1.67172,
-4.02846
],
[
4.23549,
2.79362,
-3.32869
],
[
3.32632,
3.37333,
-2.32282
],
[
2.3431,
2.40671,
-2.00531
],
[
5.03996,
3.89642,
-3.56341
],
[
4.63846,
4.95486,
-2.75314
],
[
3.61164,
4.6899,
-2.04953
],
[
1.47116,
2.66543,
-1.04391
],
[
3.08877,
-0.0453259,
-4.12311
],
[
5.67028,
4.0304,
-4.36867
],
[
5.33806,
5.81481,
-2.90277
],
[
1.49074,
3.5483,
-0.779494
],
[
0.742481,
2.08532,
-0.671993
],
[
-0.912429,
0.553048,
-2.19284
],
[
-1.50631,
0.256205,
-3.38149
],
[
-2.96326,
0.204446,
-3.31983
],
[
-3.72653,
0.854158,
-2.30893
],
[
-3.13178,
1.35992,
-1.22604
],
[
-1.6158,
1.23882,
-1.06858
],
[
-1.04068,
1.71076,
-0.0619206
],
[
-0.892893,
-0.133255,
-4.40979
],
[
-3.77758,
1.90399,
0.100089
],
[
0.105306,
0.646594,
-2.32783
],
[
-3.40528,
0.00101039,
-4.19151
],
[
-4.79766,
0.808072,
-2.43429
],
[
-3.91837,
0.990452,
0.758112
],
[
-4.73109,
2.1983,
-0.0329447
],
[
-3.10993,
2.61174,
0.62449
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_19414"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1001561959364335305633805
|
10015619593643353056338052566016796819109225242748836275839035083401090732928932110191740875157453018454236883937513630221268994663105725020047905859034744
| 2025-04-16T15:43:39
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.972103
|
[
[
0.783329172860316,
-1.0512369431685709,
-1.297978694362946
],
[
0.7546481545404635,
1.3261089885632613,
-0.24377738105173088
],
[
-0.6132464845414092,
-1.1966844840615507,
0.027875183177067633
],
[
-0.10006397067373587,
-2.2012789970746436,
0.18780429665996215
],
[
-1.0282322860493063,
1.49195934034147,
1.4135787225411478
],
[
0.979968038407946,
1.0668523569831745,
-0.5330402379668719
],
[
0.2276537399394123,
2.109043548078082,
0.7078582864317234
],
[
1.020760650947234,
-1.2877577750735767,
-2.098393324160096
],
[
-0.16531610601815352,
0.09920969782689419,
0.28367799397378374
],
[
-0.8256005013426142,
-0.5423158197912088,
0.9881811996867184
],
[
-0.07040639273404216,
-0.5467476312098495,
0.07740926187294896
],
[
-0.08883613689179427,
0.36098751840776133,
-0.3223050031642761
],
[
-0.31146527811224484,
0.34514357576560156,
0.5294973906781936
],
[
-0.07908051443727782,
1.4450437163314183,
-0.14358895539980032
],
[
-0.31913942357953284,
-1.5233462787447194,
0.017603137609199012
],
[
0.41049978495938066,
-0.12926796008662939,
0.7950634993758164
],
[
0.8724554156072051,
-0.9969927855993188,
-0.7712219150512704
],
[
-0.3967364520223714,
0.5445403983213093,
0.3553571231573083
],
[
1.1750197777528142,
-0.8419964690274284,
-1.729230371243956
],
[
-0.3255291242892852,
0.019834394211300135,
1.5328777087820697
],
[
-1.1595648111226429,
0.24709473500012627,
-0.40638279693505824
],
[
1.9851479668236967,
0.9455109214485345,
1.6040208576413832
],
[
-0.5926528715990175,
0.16656802769776363,
-0.2678271130749999
],
[
-1.6201869955755241,
-1.488230027406019,
-0.029311619118774786
],
[
-0.1357235742343107,
0.5798821430002928,
-0.4401803458741417
],
[
-0.10885040540607407,
-0.12701302668379855,
0.20854361299145988
],
[
-1.1963158891783958,
0.43904420635194613,
-0.3631067221653833
],
[
1.4779700804231386,
0.846640764555182,
0.5506243820985625
],
[
-0.48083419328094784,
0.1989549423369607,
-0.3807277257853894
],
[
0.05849080426423715,
-0.028052238813293755,
-0.0967331738531313
],
[
-0.402993024933149,
-0.22001211755004976,
-0.9380609683984127
],
[
1.925734808069494,
0.35806954785629036,
1.2207385524952097
],
[
-1.2217315904745332,
0.449122024098444,
-0.021153963892995186
],
[
-1.5866058335149047,
-0.48285929693310553,
0.4200229758169899
],
[
1.169065886287263,
-0.6833532313174983,
-1.9362462668549978
],
[
0.09457147327368674,
0.4066243349937846,
0.487937233499865
],
[
-0.1644514257863757,
0.7267086623973114,
1.444666448627483
],
[
0.35584540296722894,
-1.5010614657502044,
1.853954206882842
],
[
1.2719255407394698,
0.728725093228689,
0.1023024257170845
],
[
-2.4624046215328455,
0.15213471935549022,
-0.9740054741216143
],
[
-0.9286639670831542,
-0.09738406905267921,
-0.6389223704609505
],
[
-0.09273110070414556,
0.031622448851533494,
-0.756291654078296
],
[
-0.30477636508557837,
0.5742404730828257,
-0.5255555936336296
],
[
1.242034663920791,
-0.14605767383486107,
1.0299148132806493
],
[
1.1204243709419672,
-0.48075613789392674,
-0.4449113696096964
],
[
-0.9781163911713906,
-0.08676550093054095,
1.126404280869859
],
[
3.7598456010074246,
1.6629266563799487,
-0.2806880390098378
],
[
0.18870236725174347,
-0.44441268241483955,
0.5242113064127112
],
[
-0.9599511680474322,
0.01903718852519163,
1.9018932237449477
],
[
1.8923574572972075,
0.6889168458479443,
-1.4750950403345293
],
[
1.5678161672947775,
0.7763128608492,
0.09251688203087663
],
[
-1.0532360283583884,
-0.7579221443849584,
-1.0351748790837911
],
[
-0.25002398021861133,
-0.5627966860634591,
-0.9715987663551314
],
[
-2.6331247621790914,
0.3557200807069562,
1.1399078628245038
],
[
-1.0090826977668044,
-0.2755415871589154,
-0.5994046625763398
],
[
-1.0999565139008876,
-0.9193190026925763,
-2.370164836125894
],
[
-0.7084350290136014,
0.053686061552051426,
-0.5698216708953552
],
[
0.48649320883997527,
0.47142851914490913,
1.4165404908375585
],
[
-0.4913066243729411,
-0.03523255386536178,
0.5996691836101334
],
[
1.144608531687328,
-1.0332928769745053,
0.02025225071648625
]
] |
[] | null | null | null | null | null | null | 4.120746
| 1.521742
| null |
CO_1018050837689058366300279
|
10180508376890583663002795347472180901048619721154256572021615063204777657048589023122238523727211757234033341975259167269457126906069844576411944681110956
|
1541672896550359091385037257445084060714116979316417283726316679511826441082549178394309638238499258501880631732840421346920909972166681785059188579099201
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.95003,
-1.65139,
-7.32397
],
[
-7.53463,
-1.60222,
-6.12534
],
[
-7.66442,
-2.58371,
-5.25305
],
[
-7.31577,
-3.74706,
-5.82047
],
[
-6.68805,
-4.04688,
-7.08325
],
[
-6.4725,
-2.85178,
-7.82918
],
[
-7.5105,
-5.07801,
-5.2664
],
[
-6.92837,
-5.92883,
-6.11254
],
[
-6.4396,
-5.38791,
-7.2314
],
[
-5.67518,
-2.81233,
-8.96251
],
[
-7.80654,
-0.570505,
-5.82424
],
[
-7.75899,
-5.32302,
-4.30542
],
[
-6.84434,
-7.01799,
-6.01784
],
[
-5.36538,
-3.76605,
-9.25456
],
[
-5.46293,
-1.89441,
-9.45457
],
[
-4.71736,
0.337048,
-8.52018
],
[
-4.15205,
1.00296,
-7.40664
],
[
-2.7915,
1.25389,
-7.58305
],
[
-2.13034,
1.01076,
-8.73007
],
[
-2.70011,
0.540571,
-9.9203
],
[
-4.1032,
0.0400957,
-9.7965
],
[
-4.8293,
-0.57557,
-10.6432
],
[
-4.69919,
1.21931,
-6.33138
],
[
-1.90699,
0.321901,
-11.1709
],
[
-5.52058,
-0.260818,
-8.21109
],
[
-2.29649,
1.77333,
-6.83832
],
[
-1.00452,
1.06131,
-8.6219
],
[
-0.948347,
0.740539,
-11.264
],
[
-2.45423,
0.671378,
-12.0368
],
[
-1.80558,
-0.763619,
-11.3319
],
[
1.08941,
4.01964,
-3.29584
],
[
1.7197,
3.68176,
-4.45006
],
[
3.06203,
3.48546,
-4.62565
],
[
3.71933,
3.55053,
-3.466
],
[
3.10635,
3.75225,
-2.15431
],
[
1.75697,
4.12278,
-2.13734
],
[
4.97951,
3.07155,
-3.22062
],
[
5.07337,
3.03733,
-1.85461
],
[
3.95755,
3.32634,
-1.18817
],
[
1.12566,
4.59269,
-1.03998
],
[
1.14871,
3.57923,
-5.33769
],
[
5.75972,
2.80496,
-3.79369
],
[
5.91423,
2.53002,
-1.3356
],
[
1.52765,
4.71472,
-0.152538
],
[
0.0715798,
4.70078,
-0.99873
],
[
-1.56252,
3.16054,
-2.97005
],
[
-2.16349,
2.78808,
-4.16205
],
[
-3.4523,
2.50276,
-4.16341
],
[
-4.16134,
2.42392,
-3.05628
],
[
-3.71501,
2.89137,
-1.87465
],
[
-2.32922,
3.36602,
-1.79299
],
[
-1.77258,
3.93285,
-0.808077
],
[
-1.47845,
2.84265,
-5.19698
],
[
-4.58894,
3.1123,
-0.780783
],
[
-0.52268,
3.51279,
-2.98115
],
[
-3.88711,
2.41722,
-5.02621
],
[
-5.12747,
1.95635,
-3.0637
],
[
-4.00644,
3.58286,
-0.0345844
],
[
-4.93327,
2.13438,
-0.444804
],
[
-5.49353,
3.80561,
-0.973711
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_16465"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1001658718070072923218349
|
10016587180700729232183497679213975037307818277871060169285997436911889952877861013079647358234397892560307983237686441776507379619293873932061817535873741
| 2025-04-16T18:56:42
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.081299
|
[
[
0.1686924351478537,
0.5463963819682547,
0.7493187061710807
],
[
-1.3184335421728561,
-1.4459933902068411,
0.07913862233650462
],
[
1.0144815287024282,
2.439469346979822,
1.3023801509088564
],
[
1.3203328899237021,
0.757167608977088,
0.23843709165637283
],
[
2.306064017740037,
-0.838518667894601,
-2.808281050654367
],
[
-2.938954441348415,
0.5639068071233142,
1.2671901805935253
],
[
-0.42739443983905173,
0.02242336130647725,
-0.023732697059651763
],
[
-1.0381886843048824,
-1.423379010022682,
-0.17349110688549335
],
[
0.05352995077800929,
-0.17231073597731922,
0.8082201684992565
],
[
-0.8930273464976466,
-3.401692794071645,
-1.885080960662688
],
[
-0.24651062052058526,
-0.40810608642406787,
-0.10526722950076804
],
[
0.31681857673877306,
-0.3615230650909336,
-0.595176662446032
],
[
0.3417238825320008,
1.061822120930706,
0.09674358123806746
],
[
-0.4400849448455604,
1.6390850720554029,
1.2595017249719498
],
[
1.9912059321386097,
1.1988136615630698,
-0.14140774097360045
],
[
0.5807580978990847,
0.24531030212461685,
-0.3060564734327239
],
[
0.9125455296633036,
-0.05378232986271075,
-1.1646557569205727
],
[
-1.912495747148643,
0.15587183782964334,
2.270639881263642
],
[
-0.8660418646403074,
-1.3771919029581599,
-0.6502967749140761
],
[
-0.2982058360625604,
-0.19382713705071555,
1.154400146348082
],
[
-1.5111609655486526,
-0.8497629800360247,
0.16794570527868552
],
[
1.0535352406753025,
1.8593877291015866,
0.7633990307076033
],
[
-0.012103918773045282,
0.39819348591343134,
0.8707902340174224
],
[
2.7789105430824956,
-1.030491555862527,
0.25542497935943026
],
[
-0.8627852204373729,
-0.7735852587138528,
-0.35995892186323925
],
[
0.5879522027361932,
0.026561641105814767,
-1.5997278113552245
],
[
0.010762320126568728,
0.6280119619195612,
-0.2822972809055888
],
[
-0.21973675549028096,
-0.5046237406808133,
-0.48737350014915726
],
[
-0.1571194230988634,
-0.06380073878686479,
-0.35584843845450204
],
[
-0.5223466499449857,
1.1088591644316792,
-0.868053959061295
],
[
0.7697778903913806,
-0.8116459327074033,
1.045183314264048
],
[
1.9522476211943167,
0.7244190377113601,
1.3697072586249177
],
[
-0.964031730224478,
-0.7873099975983904,
-1.3963501640614422
],
[
0.7450690239888226,
-0.5367478688503727,
1.1209664222407247
],
[
1.2062289233300711,
2.253433004835887,
-0.18607927260679655
],
[
-1.4694880617001824,
0.9018866329245377,
-1.6360669304239215
],
[
-1.702123469895695,
-0.5579399064265926,
1.1471149768927824
],
[
-2.737350385904167,
-0.8425818844300865,
0.6953043783525018
],
[
1.1684371067807042,
-0.8098593316266988,
-1.6381917715150505
],
[
0.10005963426334581,
0.20700028453363775,
2.209192946036502
],
[
-0.11107194844890148,
0.045243070522605934,
0.7830473061849621
],
[
0.8172355657001898,
0.42317597981160204,
-0.9449211696354867
],
[
0.5873190868192445,
0.3841292060953519,
-0.13308053210156953
],
[
-1.89983776522006,
-0.834719972392909,
-2.161713588675742
],
[
1.1776823337323108,
0.39003409612349565,
0.03581818608853929
],
[
1.6331225077690712,
-0.5832298518214186,
2.2777689399449
],
[
-0.02517910674525605,
1.5769920116801435,
-3.4250790553052353
],
[
0.8285319147662944,
-0.07626401588893429,
2.5878743197588223
],
[
1.1386286217594366,
-1.1847290006161573,
-1.0223391043292156
],
[
-0.15331465662262536,
0.323246004218919,
-1.955994279771328
],
[
-1.2198929524691482,
1.2824890364496546,
-2.06138639789133
],
[
0.44623831118905455,
-0.7143715748375926,
1.8718115448691064
],
[
-1.1488061769449056,
-0.8999699395321316,
1.5971042830692384
],
[
-3.1265822461055017,
-0.9752673695451218,
-0.025685859663438382
],
[
-1.0246287290151668,
-0.10377853981386069,
-0.47817597371184145
],
[
-0.6091919408267038,
-0.05721763417371573,
-1.3632720256060695
],
[
0.8849789688136965,
0.4644425620065236,
-0.12564575648781284
],
[
2.3766304240174723,
-0.12074170997769475,
2.5820722026569225
],
[
0.6829456087408327,
1.464475171289274,
-0.1781861384148106
],
[
-0.0963598089185472,
-0.2972869507009069,
-0.06760723982725887
]
] |
[] | null | null | null | null | null | null | 3.990306
| 1.864704
| null |
CO_3867000548235653736038210
|
3867000548235653736038210323545730072609967918840086556734566006375185626575406009978254732744100088435389116022861289878009814914458059581507723965767165
|
1197837889555940220283587792559538385287486007276997372330275746418952962435880562392095509126445383746740777970666223079729196540517860958585890857936542
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.63282,
-1.22156,
-7.6946
],
[
-7.36461,
-0.760857,
-6.65833
],
[
-8.5005,
-1.35325,
-6.16008
],
[
-8.94846,
-2.41265,
-6.79523
],
[
-8.33144,
-2.88741,
-7.91605
],
[
-7.0343,
-2.32434,
-8.35532
],
[
-9.96083,
-3.28011,
-6.49373
],
[
-9.93222,
-4.20496,
-7.53306
],
[
-8.99262,
-3.99261,
-8.43153
],
[
-6.32976,
-2.65971,
-9.42157
],
[
-6.98819,
0.153883,
-6.16779
],
[
-10.625,
-3.13209,
-5.72098
],
[
-10.5823,
-5.11758,
-7.55457
],
[
-6.40526,
-3.58799,
-9.94169
],
[
-5.43903,
-2.26492,
-9.52446
],
[
-3.93116,
0.0579094,
-7.96969
],
[
-3.52104,
0.836336,
-6.92524
],
[
-2.19215,
1.295,
-6.99183
],
[
-1.38064,
0.952274,
-8.00128
],
[
-1.85306,
0.210795,
-9.08704
],
[
-3.14599,
-0.435266,
-9.02676
],
[
-3.58677,
-1.42003,
-9.70642
],
[
-4.31312,
1.05854,
-6.0047
],
[
-0.896706,
-0.414681,
-9.96719
],
[
-4.87492,
-0.282293,
-7.81493
],
[
-2.01902,
1.82343,
-5.97714
],
[
-0.306851,
0.994393,
-7.80672
],
[
0.00910223,
0.240043,
-9.94296
],
[
-1.22482,
-0.586543,
-10.9837
],
[
-0.548893,
-1.42249,
-9.50705
],
[
1.42931,
2.93173,
-3.44431
],
[
1.93864,
3.29869,
-4.64427
],
[
3.22332,
3.78548,
-4.8033
],
[
4.01296,
3.64983,
-3.76256
],
[
3.65563,
3.11712,
-2.49317
],
[
2.30866,
2.81888,
-2.32111
],
[
5.3654,
4.07099,
-3.60323
],
[
5.6819,
3.91406,
-2.26629
],
[
4.62984,
3.4659,
-1.52487
],
[
1.84102,
2.58633,
-1.08799
],
[
1.33851,
3.28936,
-5.57439
],
[
5.99177,
4.19387,
-4.35563
],
[
6.62826,
4.09222,
-1.8
],
[
2.51939,
2.86243,
-0.26175
],
[
0.807724,
2.50124,
-0.923461
],
[
-1.63976,
2.85181,
-2.75369
],
[
-2.36133,
2.5558,
-3.80912
],
[
-3.74261,
2.41111,
-3.66546
],
[
-4.25464,
2.30693,
-2.33359
],
[
-3.43064,
2.29521,
-1.22787
],
[
-2.01182,
2.7043,
-1.3864
],
[
-1.21075,
3.18582,
-0.610287
],
[
-1.77663,
2.71513,
-4.95114
],
[
-4.0117,
1.94378,
0.0449639
],
[
-0.58463,
3.01043,
-2.87312
],
[
-4.1396,
1.77982,
-4.34947
],
[
-5.32891,
1.99759,
-2.26009
],
[
-3.28848,
1.98874,
0.752844
],
[
-4.50939,
0.898695,
0.0845911
],
[
-4.75317,
2.70046,
0.365507
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_17343"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1001835607983285497497847
|
10018356079832854974978471141888020193382795425527419304820069396764583367399505115197211863582612972771592191822842715624961530448270534010523028835401569
| 2025-04-16T17:21:42
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.107981
|
[
[
0.9134605122556062,
1.182239901052263,
-1.297857274872025
],
[
0.24004763447524088,
-0.33064175213916525,
-0.10678453949624982
],
[
-2.4818230672595316,
0.24170674509047754,
0.15082165428938024
],
[
3.003133315121293,
-0.14989062697863453,
0.729314845041737
],
[
-1.4033057663270971,
-0.8389913366271174,
-0.2507217086503719
],
[
2.5895221557070447,
1.689842755671047,
1.6844482611458131
],
[
-1.0166930980013582,
-0.3556437598840912,
-0.09417208987676229
],
[
0.4955866614279296,
-0.43948218380134213,
-0.8494681041295008
],
[
-2.454477663339817,
-0.04816711204862292,
-0.3650411948403887
],
[
-0.37523696294949627,
-0.6591734069825276,
0.784721160595525
],
[
-0.5018484380311753,
-0.22384030064239413,
-0.7285646460442569
],
[
0.34256688071182834,
-0.048637612575944365,
-0.036152523329612864
],
[
1.3385501499723413,
0.8218278243032626,
0.612500621954319
],
[
0.012781959901634958,
0.11601762449876413,
-0.09683768134353174
],
[
-0.418416335767473,
-0.950363364675011,
-0.0665422174354603
],
[
0.7011628687894719,
0.9012144893140785,
-1.3069897551534897
],
[
1.6704373191755317,
-0.7332869969590314,
2.3550134182230265
],
[
-1.790642615187976,
-0.700577453386814,
1.8812519102882657
],
[
-0.34975101180503965,
-0.5501820682387765,
-3.7138319503585056
],
[
-1.5228345823186924,
-0.8066330422964949,
3.862128512877754
],
[
-0.31008196319781595,
0.9516382693296884,
0.533851146709813
],
[
0.7226974827865066,
-0.13610647927175293,
0.8005273764672912
],
[
0.13998279651942697,
1.408986463938075,
-1.4209202653315183
],
[
1.1739877120799802,
0.06916357751625117,
-1.4047324453454269
],
[
-1.0465319378953566,
-0.8289091824702296,
-0.8086538095382624
],
[
0.30311682082930264,
-0.08977106697189108,
0.11001863436515606
],
[
0.2277265916339653,
0.3101075480191173,
0.09350298175357612
],
[
-0.5728137940644962,
-0.023438211430062836,
0.22456664938272908
],
[
0.6139533194349889,
-0.1717968713460972,
-0.5696178596070224
],
[
-0.20390061838682338,
0.47752984856372266,
-0.5492757584672541
],
[
0.12428846003572426,
-1.5742253818512855,
-0.6755953931296821
],
[
-1.2456642394172708,
-0.2289256091068167,
-0.6962670614590949
],
[
0.8608815362761368,
1.0437306167833782,
0.9381737150685542
],
[
-0.1061115286037126,
1.5044135109817203,
-0.6293909404236
],
[
1.510605905018725,
0.30625117825923753,
0.46991944832916854
],
[
-0.5975139876462741,
-1.0213330571187218,
-0.6198681832070299
],
[
-1.5653357405516637,
-1.6477752384770818,
-1.9125521204837137
],
[
0.8766617336855628,
-0.007721195520020126,
0.456433212016084
],
[
-1.4886853504969753,
1.8466560281963722,
0.46994546679150884
],
[
0.5449827121810954,
1.031124671779476,
0.9416211613286515
],
[
0.20202902366247374,
-1.1644909733257502,
-0.18316563846571574
],
[
0.1764559106691769,
-0.45417827861325316,
0.7653634246143002
],
[
0.5546485709405375,
-0.04576300612837404,
0.09052777058495641
],
[
-0.03966722731485985,
1.4969375394692583,
0.27264616594147284
],
[
0.0034404559665483854,
-1.103286877080453,
0.018775269337632048
],
[
0.37289009764639613,
0.5297749209431574,
-0.44607786400462235
],
[
-0.5848169780241803,
1.917747140131005,
-2.2642393395279146
],
[
1.3656613877309922,
0.41109690867009174,
3.092914355837081
],
[
0.7530133278234112,
-0.20444787337804884,
-2.2857045709587083
],
[
0.11554885853559872,
-2.533005719093402,
1.7164726518764013
],
[
-0.4654529456274074,
0.5111673839594129,
0.9866114191255169
],
[
-0.035650887375690804,
-0.1866430059575043,
-0.7068392299900595
],
[
-0.12176683739390477,
-0.4849321010995539,
-0.19439217132454026
],
[
-0.7637069158452975,
1.0311767087041566,
0.31140673657197904
],
[
-0.8609075547384772,
1.1588232849459426,
-1.4745399798046017
],
[
-0.3201853657656151,
-1.3111006722032659,
0.3986973768007562
],
[
-0.7715428094201348,
-0.10772467326881467,
0.317833730411086
],
[
0.06980276440774591,
0.38085911902020814,
0.6162602897625005
],
[
0.2872420896733735,
-0.8348023641903202,
0.6858510037021724
],
[
1.108477560317354,
-0.34413926311926385,
-0.6173313831288451
]
] |
[] | null | null | null | null | null | null | 4.229151
| 1.592334
| null |
CO_7071108622948688604984734
|
7071108622948688604984734035800736183403441630989681225793065155886451865361199698317561095749889550194814872730325805364962065114485076996584941329742039
|
5555386353634112273402385091851598965579837380051359193264504418773161322045612239570494062556380025082070260820669962623043807498603354584740531473751099
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.49874,
-3.66796,
-7.25655
],
[
-6.04697,
-3.9433,
-6.07963
],
[
-7.28046,
-4.37815,
-5.90214
],
[
-8.00883,
-4.48333,
-7.06329
],
[
-7.39898,
-4.37346,
-8.344
],
[
-6.17926,
-3.74441,
-8.4607
],
[
-9.24447,
-4.98387,
-7.30959
],
[
-9.34041,
-5.23026,
-8.67291
],
[
-8.18957,
-4.91332,
-9.30649
],
[
-5.62679,
-3.06707,
-9.52408
],
[
-5.39833,
-3.79709,
-5.17514
],
[
-9.99545,
-5.12723,
-6.63497
],
[
-10.2548,
-5.73833,
-9.12732
],
[
-6.09025,
-3.15651,
-10.417
],
[
-4.83349,
-2.38699,
-9.39869
],
[
-3.15879,
-1.81487,
-7.00079
],
[
-3.03788,
-1.28112,
-5.77435
],
[
-2.05603,
-0.241421,
-5.7073
],
[
-1.17264,
0.0261198,
-6.65812
],
[
-1.36813,
-0.437313,
-7.99126
],
[
-2.56238,
-1.32658,
-8.21649
],
[
-3.09245,
-1.57172,
-9.31885
],
[
-3.50205,
-1.82295,
-4.73867
],
[
-0.579931,
-0.108128,
-9.13701
],
[
-3.80407,
-2.59289,
-6.98682
],
[
-2.02905,
0.246815,
-4.80603
],
[
-0.363444,
0.696632,
-6.41419
],
[
0.327643,
0.512771,
-8.98171
],
[
-1.2982,
0.39585,
-9.80873
],
[
-0.210611,
-1.07252,
-9.54781
],
[
-0.0834302,
4.93033,
-3.91114
],
[
-0.657175,
4.6012,
-5.07064
],
[
-1.34057,
5.31251,
-6.00619
],
[
-1.29102,
6.6021,
-5.58461
],
[
-0.735904,
7.06942,
-4.39788
],
[
-0.0639445,
6.19863,
-3.5398
],
[
-1.60922,
7.85243,
-6.19008
],
[
-1.3094,
8.86282,
-5.3503
],
[
-0.62777,
8.41117,
-4.30398
],
[
0.512798,
6.52324,
-2.41099
],
[
-0.702337,
3.55715,
-5.26428
],
[
-2.03457,
8.01349,
-7.12029
],
[
-1.68235,
9.86897,
-5.55886
],
[
0.64487,
7.48847,
-2.26577
],
[
1.10825,
5.93331,
-1.85709
],
[
-0.103325,
2.72175,
-2.10574
],
[
-0.714424,
1.51081,
-2.33934
],
[
-0.34755,
0.508313,
-1.5628
],
[
0.358669,
0.826292,
-0.336462
],
[
0.881491,
2.08483,
-0.167939
],
[
0.741463,
3.10663,
-1.12368
],
[
1.28429,
4.2149,
-0.99074
],
[
-1.4922,
1.41875,
-3.29503
],
[
1.76872,
2.38075,
0.974642
],
[
-0.0265733,
3.38392,
-2.85684
],
[
-0.785773,
-0.339203,
-1.83658
],
[
0.867976,
-0.00691779,
0.153013
],
[
2.54881,
3.01485,
0.539872
],
[
2.22456,
1.49578,
1.35483
],
[
1.13976,
2.91229,
1.76379
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_13212"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1001985074605180431569083
|
10019850746051804315690833597910596281262351823773682353198080637926631949287615776300250638172392852101423814704279799817235216261242921942706518668035964
| 2025-04-16T18:22:24
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.421871
|
[
[
1.9181634355284503,
-1.4032754114543668,
-0.6955211988720048
],
[
-2.763299465678282,
-1.0426204957235228,
0.6859030406268531
],
[
3.877470732837784,
1.4020135160308598,
-1.2825584190158954
],
[
-2.0143536908007467,
0.09047833550650974,
0.29400992536913906
],
[
-0.6647543671545338,
-0.35073234147631,
0.452994438576767
],
[
-0.3166546604260288,
1.5377951981643971,
0.9146790435752129
],
[
1.2599830665252465,
-0.9073028095017218,
0.7085737941460832
],
[
1.1726087335759412,
2.1702086166298686,
-1.1622186942813593
],
[
0.7791922373481993,
-1.0997440297917747,
0.18621760409823943
],
[
1.4633390317670782,
-0.6987908523061095,
-0.34564833393500444
],
[
-0.6336709774785886,
0.7188077226666234,
0.2790102818299238
],
[
-2.357827748566175,
1.1548034325143577,
-1.4473333410173697
],
[
-0.8767050977894635,
-1.121499800718702,
0.9300255999456327
],
[
-1.2546579545662537,
-0.6077565889875941,
0.5507067738959737
],
[
0.6252973690153841,
0.5337340636292814,
-0.18073464680104845
],
[
-1.021484831482374,
-0.7731602904956268,
0.3107389293719099
],
[
-0.9292146912026917,
-0.8024484062700875,
-0.16850596950108118
],
[
2.367918575543843,
0.9758180936646592,
0.26664891037202076
],
[
0.41283884472377863,
0.24780417173994,
-0.8507169903218378
],
[
-1.215933809783024,
1.0207086140225532,
-0.12829096682574903
],
[
1.4833472293068122,
1.062489928130775,
0.11710129345523994
],
[
-1.9377726833122988,
-1.1492094631111813,
0.3304279671069352
],
[
1.4660406154400853,
0.3913645068311659,
0.06193434775498326
],
[
-1.7013299067943142,
-1.2500006498073302,
2.996199394907588
],
[
-0.36432308527979496,
-0.3056197969064449,
0.08231157381891102
],
[
-0.580046926595115,
-0.5788110496339481,
-0.11042582330078261
],
[
-0.0016918244952193041,
-0.3260004920986847,
0.2901093242232807
],
[
0.36132315657195185,
1.7950180532715458,
-1.0205958673524118
],
[
1.0586522049355724,
-0.28707383695023914,
-1.7127043112474396
],
[
0.38574885537603903,
-0.3113599033397664,
-0.3162778263631327
],
[
-1.911775903023893,
1.5931711588454547,
0.4782410198676923
],
[
1.3831371216029313,
-0.7257589885218884,
-1.9359860822315944
],
[
-0.36140684929248,
0.6373786083620893,
0.7277580737117056
],
[
1.5425392311311221,
-2.0780295409683776,
-1.1707961140328966
],
[
1.1109970147539785,
-0.36745830999180784,
0.04389184504506344
],
[
0.7390717684193705,
-2.1102794250392485,
1.4453776199314528
],
[
-3.1795645082512465,
0.1737855491509784,
3.1451550918061257
],
[
0.26531980058746757,
-2.1157606477722837,
0.9102645777981323
],
[
0.3704075026980872,
2.674108176775542,
-2.566252977553986
],
[
0.7446483921809869,
-1.7824294539092036,
-1.6246621710980653
],
[
-0.5635382122401591,
0.9194794498770086,
0.35740130701518225
],
[
0.6452188383473165,
0.08820649010315766,
-0.6987041240983084
],
[
-0.08506519441659868,
0.8503440590282927,
-0.12534524324778173
],
[
-0.683101719514875,
0.7757231090361518,
0.41593113897292994
],
[
-0.240935731323125,
1.1354977334578136,
0.8672170318560135
],
[
1.135818627826678,
2.6687223550710883,
-0.3112514930800149
],
[
3.007721237313976,
-1.017469315461179,
-0.6236321874256013
],
[
-0.8640514522712702,
0.08740945787346475,
-0.48892593506879856
],
[
1.69881045235769,
0.6730499202307173,
-0.008824378323251218
],
[
0.17080903705924166,
-1.1570496930964085,
-0.46160221320103473
],
[
-1.3417894485337156,
1.0688644514041619,
0.45660233202129635
],
[
1.1861556796344868,
-0.31664555396420974,
-0.6679156103288871
],
[
-3.039051802382154,
-0.2986559554610486,
0.7287727937429798
],
[
0.3252047607921088,
-2.2038938525398493,
-0.42678864330756044
],
[
0.8449192096303285,
-0.9889964448400493,
-0.05022777426597912
],
[
-1.0868648909332983,
0.226168953021856,
0.47526190592972156
],
[
-0.5515480375116452,
0.8689689416535975,
-0.2787210432569069
],
[
-1.021545541227835,
0.5617863024425752,
0.9951064470796431
],
[
-0.2808259368602417,
-0.14831304087873093,
0.04448419870434555
],
[
0.042083214999577505,
0.22244050736848298,
0.31211270418348075
]
] |
[] | null | null | null | null | null | null | 4.475694
| 1.823714
| null |
CO_8557340040518808039611750
|
855734004051880803961175012885512858988773215040402043977601026638237235288663251960984289423452403422763100319991839483722108451089112401752093707132890
|
3290599569974606369540291784677395545826921612921039984683329545774541798645124391883260238492963528700733989049434719895244824483459851851854063144676393
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.93909,
-3.5641,
-5.51472
],
[
-1.87605,
-4.39644,
-5.12556
],
[
-2.08224,
-5.51278,
-4.34699
],
[
-3.29325,
-5.86096,
-4.12489
],
[
-4.42797,
-5.22592,
-4.64682
],
[
-4.20633,
-4.0377,
-5.38262
],
[
-3.74163,
-6.88091,
-3.30285
],
[
-5.13907,
-6.84735,
-3.40087
],
[
-5.58797,
-5.83053,
-4.16433
],
[
-5.24719,
-3.21586,
-5.75257
],
[
-0.838003,
-4.29086,
-5.49478
],
[
-2.99985,
-7.44845,
-2.71459
],
[
-5.77235,
-7.55615,
-2.97478
],
[
-6.1462,
-3.3579,
-5.38355
],
[
-5.10288,
-2.31385,
-6.17039
],
[
-2.05033,
-0.786484,
-6.97738
],
[
-0.709013,
-0.546434,
-7.10495
],
[
-0.458666,
0.765105,
-7.39556
],
[
-1.41216,
1.74842,
-7.37644
],
[
-2.70625,
1.46002,
-7.22916
],
[
-3.1087,
0.0997719,
-6.94755
],
[
-4.23617,
-0.194966,
-6.63158
],
[
0.0380831,
-1.50534,
-6.99436
],
[
-3.73922,
2.5477,
-7.3652
],
[
-2.23003,
-1.74573,
-6.66785
],
[
0.517478,
1.10359,
-7.32697
],
[
-1.06148,
2.75943,
-7.63124
],
[
-3.46455,
3.1364,
-8.18053
],
[
-4.01668,
3.06222,
-6.3447
],
[
-4.74476,
2.13255,
-7.56972
],
[
-1.82168,
5.10985,
-5.16125
],
[
-1.01895,
5.53127,
-6.11179
],
[
-1.01586,
6.6837,
-6.81187
],
[
-1.94066,
7.58273,
-6.35264
],
[
-2.87641,
7.30813,
-5.33315
],
[
-2.81724,
6.03358,
-4.77291
],
[
-2.19455,
8.82248,
-6.85945
],
[
-3.3048,
9.25873,
-6.02976
],
[
-3.69926,
8.34617,
-5.07195
],
[
-3.62151,
5.51121,
-3.8057
],
[
-0.264068,
4.75283,
-6.44761
],
[
-1.85222,
9.35396,
-7.62634
],
[
-3.86949,
10.1368,
-6.23494
],
[
-4.08781,
5.99012,
-3.07853
],
[
-3.59229,
4.45181,
-3.81455
],
[
-1.67105,
2.34211,
-4.24565
],
[
-0.395434,
1.82918,
-4.26874
],
[
-0.293375,
0.498535,
-3.75022
],
[
-1.45671,
-0.250218,
-3.40217
],
[
-2.62582,
0.436632,
-3.25565
],
[
-2.70547,
1.82406,
-3.53562
],
[
-3.71846,
2.52107,
-3.2446
],
[
0.690429,
2.3213,
-4.72979
],
[
-3.9635,
-0.136219,
-3.09152
],
[
-1.8323,
3.39348,
-4.51558
],
[
0.623886,
0.0726747,
-4.01086
],
[
-1.2461,
-1.33059,
-3.1958
],
[
-4.38721,
0.218479,
-2.19175
],
[
-3.83518,
-1.2241,
-2.99915
],
[
-4.59594,
0.0352581,
-3.97931
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_10076"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1001970130907720646771495
|
10019701309077206467714953530636630302008972805634303285857066110799540725326200980230985232820780348671329908633055775103677485916505233115404180889195637
| 2025-04-16T18:12:40
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.465711
|
[
[
2.667473468878751,
-1.0643719302400607,
0.1542977208580518
],
[
3.9287574585210154,
-2.235640713005474,
0.47593838595057086
],
[
-0.8035845457922829,
0.5923319772301531,
-0.5389247468661825
],
[
-0.38707969972474826,
-1.1498512518489101,
1.3625955455852203
],
[
0.9799853840495062,
1.562291580457842,
1.2916995721181406
],
[
-2.2047828166698116,
1.079748841483211,
0.3634818216641234
],
[
0.015142918538502756,
0.6367801837282611,
-0.11325186195198429
],
[
-0.09432126239418032,
-0.4743122320542986,
-1.8231223290095204
],
[
-0.18682383427076973,
-0.01702344626825588,
1.8436812506687916
],
[
3.1086772076049463,
-0.9052863786703443,
-1.5624043271279837
],
[
-3.329899183653823,
1.8498259441915057,
-0.3126109577372985
],
[
-0.17232027608017736,
-0.05495706343737781,
-0.23615006881665557
],
[
0.13031650411894574,
-0.13215774397056493,
-0.44653752350596865
],
[
-1.9914834624035738,
-0.10078468208056374,
1.615919967751706
],
[
-1.727860065560697,
0.2813918384161444,
-1.8467774476872938
],
[
-0.8012212021297007,
1.146633635339486,
-0.8739905048852862
],
[
0.4786616516755281,
0.6316111825433105,
-0.8252232336386791
],
[
1.0430975008664296,
-0.7100395008579233,
2.0530648263528057
],
[
-3.2224949711128335,
1.0948655681029578,
0.5181229862250679
],
[
0.8074612966809961,
-0.9146443522920923,
0.7564867925458488
],
[
-0.6848015923877782,
-0.10514537636880739,
-1.3599806901200144
],
[
-0.9430912044508816,
1.7111909040213091,
0.20958565240819116
],
[
0.603580625781967,
-0.9176668303339637,
-0.6916097567001712
],
[
-2.91593677499798,
-1.2009385026541988,
-1.2413104833856512
],
[
0.31388672967405395,
-1.3683933262767298,
2.2340622596234923
],
[
1.0731791797422712,
-0.5147449225312117,
-0.9977343117760189
],
[
0.6264942182830405,
0.17180424324376029,
-0.8641772081725819
],
[
0.4973906081501943,
1.3596337772888096,
0.25669207847540554
],
[
2.586460649971663,
0.2996195058497198,
0.20723922074613002
],
[
0.5716039355656695,
-0.4526258436936119,
0.440934881282012
],
[
-0.5391068761025649,
0.07533168765507155,
-0.8898487576817331
],
[
-3.189629316766574,
1.1818322784755975,
-0.6297682081275352
],
[
1.900800448326653,
-0.737059673998383,
1.7120668589201011
],
[
-1.2048629540572027,
0.7006381631322747,
-1.4146628251386626
],
[
-1.8792484886880583,
-1.2110423388630371,
-0.5017920646961045
],
[
-0.06913278900248175,
-1.3649632256581927,
3.215764862187462
],
[
1.153281352467447,
-1.0178769380378445,
0.7746216607970767
],
[
2.0256457034564606,
0.5434302772614542,
0.5649475456169285
],
[
0.7138165143076649,
0.825947414173819,
-0.17680238985934266
],
[
0.2174055012645851,
0.006784660968079015,
-1.4864867904292152
],
[
2.0419852978062045,
0.4087851682911512,
-0.7158286087286526
],
[
-0.6406742802585345,
0.33020594289496424,
-0.9371633314476704
],
[
-1.2900690818114782,
-0.03621618183413894,
-0.369883664322968
],
[
-0.5745700402724702,
0.18903063351827093,
-0.2332516121119399
],
[
1.131304424610626,
-0.1818187493985633,
0.8962926635213613
],
[
-0.6664152123339265,
-0.622439674568335,
-2.8926545876137513
],
[
0.5524500108727776,
1.6404553777386615,
1.4787939983972498
],
[
-0.5943874357550413,
0.07609316131956595,
-1.1408315182375866
],
[
0.4719922524956168,
-0.9958870009498536,
0.32023306627990583
],
[
1.2129850507177837,
0.8173916764742319,
-1.090503139250558
],
[
-1.0346328277850338,
-0.07772451890830627,
3.7728114680737024
],
[
0.6465501163370648,
-0.06230684540748936,
-1.4903331864451976
],
[
0.30278118266511206,
-0.8697017950095176,
0.6470444671215316
],
[
-0.12612753168214844,
1.0646407876842445,
-0.21413281234320736
],
[
0.0996494098404462,
0.04452366003889508,
1.3130217020060622
],
[
-0.13982928759161886,
-0.5638460973778534,
0.4901878304923058
],
[
-0.27666211560370674,
-0.022189498694141354,
0.10150365892323558
],
[
1.5315984677170023,
-0.6773429665168761,
-0.5644271763701213
],
[
-0.9726828689526463,
0.9573579946341768,
-0.2792127921951396
],
[
-0.7706928729836832,
-0.5211888283708399,
-0.3097146692377779
]
] |
[] | null | null | null | null | null | null | 4.545299
| 1.889781
| null |
CO_1264419767239037185914732
|
12644197672390371859147320546160779733543725668000480249060664364613116871055266330994900072878296034706105486881475938759830792367994264797948812007313096
|
7188663583523782806756545205090425121975671739335049145302971752983593960090330137733254414067143832535796647592911183920832903835994582467005021705979668
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.12431,
-2.44907,
-4.85054
],
[
-1.49332,
-1.64497,
-3.83057
],
[
-0.815625,
-1.41835,
-2.68024
],
[
0.325665,
-2.08077,
-2.62883
],
[
0.844058,
-3.01744,
-3.54076
],
[
0.166642,
-3.09259,
-4.73787
],
[
1.12547,
-2.22345,
-1.49689
],
[
2.14556,
-3.06836,
-1.81501
],
[
2.06074,
-3.53162,
-3.09497
],
[
0.688693,
-3.84709,
-5.6969
],
[
-2.36491,
-1.17414,
-3.98927
],
[
1.0519,
-1.70325,
-0.624326
],
[
2.89122,
-3.29567,
-1.05156
],
[
1.76649,
-3.90184,
-5.82213
],
[
0.489448,
-3.58808,
-6.6271
],
[
-1.80969,
-1.57413,
-7.47901
],
[
-2.77413,
-0.525383,
-7.43755
],
[
-2.83225,
0.201622,
-8.66472
],
[
-1.70483,
0.0758279,
-9.53371
],
[
-0.846736,
-0.946847,
-9.54588
],
[
-0.800203,
-1.89415,
-8.38904
],
[
-0.0688042,
-2.91524,
-8.31984
],
[
-3.46354,
-0.197188,
-6.47057
],
[
0.0562462,
-1.18299,
-10.7067
],
[
-1.88565,
-2.13326,
-6.67898
],
[
-3.44098,
1.03338,
-8.46179
],
[
-1.84982,
0.822435,
-10.2911
],
[
-0.0489791,
-2.29188,
-10.9886
],
[
1.01408,
-0.92419,
-10.428
],
[
-0.321565,
-0.560941,
-11.5609
],
[
-4.76878,
3.65857,
-5.644
],
[
-4.58817,
4.239,
-6.84057
],
[
-5.58735,
4.62757,
-7.76363
],
[
-6.75962,
4.14554,
-7.35836
],
[
-7.04089,
3.39948,
-6.24619
],
[
-6.02863,
3.29117,
-5.34012
],
[
-8.00871,
4.30268,
-7.9942
],
[
-8.90579,
3.46942,
-7.3241
],
[
-8.3734,
2.89832,
-6.25776
],
[
-6.33728,
2.90889,
-4.02957
],
[
-3.67601,
4.72817,
-6.93027
],
[
-8.09095,
4.99024,
-8.70705
],
[
-9.84908,
3.22931,
-7.72151
],
[
-6.93923,
2.09771,
-3.93476
],
[
-5.53011,
2.74463,
-3.46366
],
[
-2.85618,
3.40837,
-3.72652
],
[
-1.9358,
4.34957,
-4.08023
],
[
-1.13495,
4.7264,
-2.95119
],
[
-1.30482,
4.17985,
-1.68509
],
[
-2.1466,
3.11409,
-1.39618
],
[
-3.07339,
2.79985,
-2.5381
],
[
-4.13858,
2.21331,
-2.21106
],
[
-1.91678,
4.97766,
-5.14612
],
[
-2.20564,
2.32974,
-0.0640817
],
[
-3.54453,
3.30663,
-4.60214
],
[
-0.606106,
5.5891,
-3.14194
],
[
-0.578364,
4.57525,
-0.966354
],
[
-3.13843,
2.66485,
0.533837
],
[
-1.22524,
2.31231,
0.504334
],
[
-2.24929,
1.27368,
-0.296402
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_4980"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1002075219305984148787819
|
10020752193059841487878190345046122026660479276527794689817532765462638439369516292006681386289050381637651198965436600149142353398251364045740997084960158
| 2025-04-16T21:13:40
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.231399
|
[
[
0.48258610307853184,
-1.1646384112790122,
-0.6731626669008589
],
[
1.2450701511938325,
-0.5993612984724392,
-0.5082793346396333
],
[
-0.06146644907389586,
2.0224714510509374,
-0.5742057817997052
],
[
0.005631826265881743,
-1.498450946695389,
2.1512715124564794
],
[
-0.6377428668348543,
-0.6067852330602208,
-2.368356552993239
],
[
-0.6955515537447352,
1.0092995182863072,
-0.6460340835006477
],
[
-0.5022300421455005,
-2.8434970394320387,
-1.3824563051716918
],
[
0.03863711302670125,
3.1130092815846164,
-0.5308286686679416
],
[
0.22575309126544932,
0.061620825283781974,
0.8765619962465914
],
[
0.6052544801925299,
0.4595337454449764,
0.4947930983265488
],
[
-0.2964547935470545,
-0.9241671095086627,
1.171624368417398
],
[
0.6792379778573321,
1.717639146271327,
2.341878431151537
],
[
-0.010201448806718454,
-0.40521586889909333,
-0.1321828951508273
],
[
0.2905633463911199,
-0.7007379005712461,
-0.13347080903667488
],
[
-0.3790699160932697,
0.18521372509294073,
-0.35234375157725606
],
[
1.5242309064642914,
-0.19286618850827844,
-0.024066644023790232
],
[
0.8087231921045034,
1.9240869721212714,
-0.5764780608440963
],
[
-0.3892548431764021,
-0.48993631868968235,
-0.536617776538671
],
[
-1.0543504858286334,
2.4915366265332644,
-3.262190471823437
],
[
-0.7107940362657937,
-0.6563937679224994,
1.1978379692253065
],
[
-0.7910046192507209,
-0.09575791515640696,
0.5333567959253463
],
[
-0.03495016682076112,
0.8035238360468222,
-0.8762931388024077
],
[
0.4777249870312753,
-1.7421745562582829,
0.4120006165953801
],
[
1.2601738685824093,
-2.5112586209872543,
-1.5724734720537012
],
[
-0.48229122717200773,
-0.2622136298250681,
0.994083054227589
],
[
0.08887343002114878,
0.18356458822160118,
0.04741604576906465
],
[
0.6713934114617147,
-2.339801290574698,
3.1009237058275207
],
[
0.8398326002427889,
0.8176605339184155,
-0.14118658404370743
],
[
-1.0164719410714655,
0.25817903359815686,
0.6930407721288907
],
[
-0.2765649800109694,
1.1297910173844956,
0.17647238902865914
],
[
0.070174828419213,
-1.4677231426714286,
0.7212664673577869
],
[
-0.5816123707459264,
1.2933127167832426,
-0.4933881013601696
],
[
0.7656192728273137,
1.3440400455261565,
-1.8163271739282976
],
[
-0.8506866354491074,
-1.3210527340484521,
2.5407548844604375
],
[
0.5606588357411598,
-0.10758677541841079,
-0.19744023418771298
],
[
0.09977126297240688,
-0.5780261593533473,
-0.23190905945517754
],
[
0.04749583572024174,
0.3500493568398756,
-1.1181043913832858
],
[
1.3996935364721779,
0.28974766759674975,
-2.857607718841292
],
[
-0.5181143134042878,
-0.07697171806459198,
-0.09251601474879863
],
[
-0.16933379024454348,
2.561083976369036,
1.4732477295083641
],
[
-0.10498276097918016,
-0.781217341000357,
0.7223375607241316
],
[
-0.3768943390005769,
0.9367296904086646,
0.11753016444281683
],
[
-0.13344912698472458,
-1.0795580394260482,
1.477133153217857
],
[
-0.2512667954364023,
-1.203509994015504,
-0.10678627406040583
],
[
0.041526810182428986,
-0.37288012390249897,
-0.03626661428697532
],
[
0.2082821274449393,
-1.8438807255467342,
-0.5310368163666647
],
[
0.7026719396052126,
0.4920134592665208,
-1.0505994908412322
],
[
-2.520373755627159,
1.492401654201256,
-1.5539439904569778
],
[
1.342318490601303,
-1.3318330502781397,
2.052414364794297
],
[
1.481590983098838,
0.07423500946742553,
1.2235745648903085
],
[
-1.0401530782115793,
-1.1086640259641265,
-0.7682167826509592
],
[
0.1409784363449846,
1.937985167421412,
0.5416740310534802
],
[
-0.6612245290970257,
0.8888513832920195,
0.7710050945317674
],
[
-3.410148794332261,
2.0345223355249122,
0.4334870964370851
],
[
0.1261830377351412,
-0.10170790385260738,
-0.24533024961241112
],
[
0.07747213982360482,
-0.966590212354613,
0.8265545116284273
],
[
-0.8239700110359519,
1.284878398574577,
-0.9558272417664857
],
[
-0.4119277649008272,
-0.8246638366983613,
0.3149929479645581
],
[
1.97658789271372,
-1.2462323091783685,
0.5193458539550647
],
[
0.9078361879796992,
0.2883860347342711,
-1.5806649512805235
]
] |
[] | null | null | null | null | null | null | 4.238077
| 1.741474
| null |
CO_1435307041482334763459556
|
1435307041482334763459556635025529364463998283835611080456884410787353019096453901129511856602040875455373509571012290056818965957360720797001237974175302
|
5763912528782508373994544688506871138496724121914480847552189582551308650773126630542551562277988792046929491074685234387362789030482337178530124458292262
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.12501,
0.0646234,
-4.78981
],
[
-1.39785,
-0.682507,
-5.89034
],
[
-1.4479,
-0.374014,
-7.16853
],
[
-1.28958,
0.973408,
-7.32897
],
[
-1.0219,
1.89672,
-6.23217
],
[
-0.917905,
1.37913,
-4.90988
],
[
-1.44356,
1.6832,
-8.48089
],
[
-1.30352,
2.95061,
-8.08394
],
[
-1.04962,
3.1552,
-6.81202
],
[
-0.802411,
2.12043,
-3.78615
],
[
-1.41545,
-1.74751,
-5.83195
],
[
-1.78939,
1.18048,
-9.40788
],
[
-1.40225,
3.81791,
-8.7455
],
[
-0.837006,
3.14602,
-3.84324
],
[
-0.332964,
1.6841,
-2.9696
],
[
-0.807216,
-1.41032,
-2.59847
],
[
-1.39132,
-2.68347,
-2.5259
],
[
-0.963481,
-3.45993,
-1.47289
],
[
-0.128456,
-3.01581,
-0.459382
],
[
0.38674,
-1.76026,
-0.484293
],
[
0.152405,
-0.94945,
-1.67126
],
[
0.698812,
0.152768,
-1.74259
],
[
-2.23796,
-2.98979,
-3.3717
],
[
1.11735,
-1.25632,
0.748921
],
[
-0.869295,
-0.745577,
-3.63829
],
[
-1.36048,
-4.39863,
-1.44027
],
[
-0.0290101,
-3.73045,
0.232927
],
[
2.12792,
-1.62859,
0.544776
],
[
0.976364,
-1.93267,
1.58374
],
[
1.15089,
-0.219587,
0.950658
],
[
-5.05937,
2.13246,
-7.47526
],
[
-4.67823,
1.24759,
-8.40589
],
[
-4.23875,
1.53464,
-9.62262
],
[
-4.28403,
2.88486,
-9.92371
],
[
-4.74652,
3.86211,
-9.01484
],
[
-4.94285,
3.44084,
-7.70274
],
[
-3.84862,
3.58549,
-10.979
],
[
-4.14541,
4.95971,
-10.6926
],
[
-4.59881,
5.14306,
-9.49568
],
[
-4.88697,
4.25785,
-6.67801
],
[
-4.74348,
0.198576,
-8.22068
],
[
-3.41021,
3.08267,
-11.7671
],
[
-3.98936,
5.73205,
-11.5289
],
[
-4.73358,
5.27961,
-6.80989
],
[
-5.02553,
3.94166,
-5.71447
],
[
-4.7383,
0.823005,
-4.82039
],
[
-4.26135,
-0.500903,
-4.95525
],
[
-3.52536,
-0.931169,
-3.8572
],
[
-3.43958,
-0.159635,
-2.77388
],
[
-3.88424,
1.11798,
-2.6397
],
[
-4.50484,
1.71652,
-3.77355
],
[
-4.97227,
2.83215,
-3.94831
],
[
-4.28648,
-1.19807,
-5.98479
],
[
-3.36288,
1.89247,
-1.44996
],
[
-5.17062,
1.26129,
-5.64866
],
[
-2.91028,
-1.7008,
-4.09199
],
[
-2.87449,
-0.7132,
-1.94196
],
[
-3.06143,
2.93744,
-1.75481
],
[
-2.58147,
1.46241,
-0.921116
],
[
-4.15755,
1.97217,
-0.581528
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_41"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1002028982390242521715079
|
10020289823902425217150793918064028378100542039166164698360648639683222483358850381399919840711538144896885186810682475172013409428831814494293257955338139
| 2025-04-16T17:07:30
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.598322
|
[
[
0.7402512720454666,
0.8901176151259167,
-1.8322895005741058
],
[
-0.6354749242008533,
3.3434417933019787,
0.1615711820052983
],
[
0.23909188962527178,
-1.6800728230622435,
0.38634424452259414
],
[
1.284071826242026,
1.8145665913099334,
-1.187061989406009
],
[
0.16759185419085665,
-1.9470959656509261,
1.3455057522379965
],
[
-0.9597863844526098,
-1.160748651159129,
-0.047150223812154016
],
[
-1.122601248957777,
1.624484378272073,
-0.9448951511731462
],
[
2.106073106960891,
-1.9577028254650113,
1.428894924038837
],
[
-0.7548476294184063,
-0.15047387417609748,
-0.11112398537358219
],
[
0.3616895832499119,
3.7357048043659646,
2.3443848763569917
],
[
-0.2339705889546117,
-1.6859920232446743,
1.089752940253078
],
[
-0.2221551715648171,
-0.3768162836135559,
-0.683400931831789
],
[
-0.655110190447042,
0.9648556481985892,
-0.7509058323738423
],
[
0.24921914245021634,
-4.37934085292091,
-0.19006573467837812
],
[
-0.3808283305064387,
0.9175627564846023,
-0.8254443905685721
],
[
1.883411442662515,
-1.5296470830414757,
1.4354775950109473
],
[
0.6299633465950879,
1.0606642993565598,
-0.06940511557497747
],
[
-0.837352173499675,
0.32577673332255763,
0.20316949959505934
],
[
0.11882978663671759,
2.9714688464530803,
1.0716961273888708
],
[
0.07178840672535407,
-1.8776136619710058,
0.23988068267522358
],
[
-1.7901656100450698,
1.6529529124828126,
-1.9080942906027327
],
[
0.6538352857923644,
-0.7697301898770899,
0.2597167247224719
],
[
-0.8179337277729893,
-0.6380941160764492,
-0.629161110672927
],
[
0.8604305495955706,
0.6415589079781066,
0.5055257140419456
],
[
-0.3062381690280674,
-0.0727849138329897,
-0.26152674241928264
],
[
0.6787392906624752,
-1.1442529460353434,
-0.2932866121160772
],
[
-0.9292277004338618,
-0.6442127911368228,
-0.8894498079258476
],
[
0.11265257003607809,
-0.4614157475542621,
0.5704287683499635
],
[
-0.7671066615911042,
0.4137256406485457,
0.33819144262825845
],
[
0.47467215411667346,
0.09493269625917869,
-0.6097730198189717
],
[
1.4510539811320402,
2.309572173745595,
-0.752037635485648
],
[
-1.0792935183922547,
-2.218047896053003,
1.3738485305474242
],
[
-0.47589068543628016,
-1.0153878384739505,
-0.40920840194522096
],
[
0.41057090208977765,
0.2398949928295108,
-1.2471993286953516
],
[
0.0011639879497205034,
0.18081356947014754,
-3.0200496520529145
],
[
-0.16615173230031796,
-0.6819308887095588,
2.0057979531011596
],
[
-0.5682388811029835,
-1.832671104688431,
1.9111167686446038
],
[
0.7490541851372869,
1.5948363404352373,
1.0607553639747511
],
[
0.1686031050938185,
1.7150329636269017,
0.28006272863159126
],
[
2.4626821517978095,
2.9618767066702683,
0.19414065952191684
],
[
-0.27607193014961967,
0.029829863524490772,
0.26155623000993505
],
[
-0.16024424042594015,
0.4608780326658948,
0.5206771319448128
],
[
-0.644516339864127,
-1.3184682334559767,
-2.247448758497605
],
[
-1.945031834305258,
-1.793639074767507,
-1.2976057630694013
],
[
0.07532518303948645,
-0.3108373658877642,
1.2790632722415074
],
[
-1.9693027232584204,
1.0577675772160005,
-2.716895538094257
],
[
0.44443870087717996,
2.191170824455415,
-0.10005833334022879
],
[
2.557601838825818,
-0.3271479062878944,
1.7802352302518334
],
[
1.7828370764858692,
0.410597787834196,
-1.3922522562428359
],
[
-0.5406202833286957,
-1.528658381472542,
1.7258176162669792
],
[
-0.9523060765297575,
-3.847627556533395,
2.5413836639669958
],
[
0.5909443259053341,
1.4773586465581403,
-0.7386511366115348
],
[
-0.5567257115173759,
-1.6316221097741106,
0.7697431991082601
],
[
-2.7829737596179815,
1.6866034571096726,
-0.40625704103374666
],
[
0.5730696422775096,
0.34060465501032644,
0.15530897176101363
],
[
-1.3935098152559533,
-0.4901748212611356,
-0.15364509109434787
],
[
-0.7837064405642512,
0.5991661600048866,
-0.6505699687686498
],
[
0.9269294029271303,
-1.4474851153810218,
-0.8738777582151447
],
[
1.4109768763071122,
0.5350436595670794,
-0.06035936350131372
],
[
0.4698370565317574,
0.6768182608596788,
0.05911221187313265
]
] |
[] | null | null | null | null | null | null | 4.708477
| 2.01667
| null |
CO_3176801400670620181101476
|
3176801400670620181101476478223750044792207536011826574706043576528142012970858418466997627081062964759601271784125543491138537613496814664094856524326897
|
11904663409861238063529674331671812285465498922305914747553594396602160323170598961791607403565194290565859365074662196584711300948075890486628151098221037
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.348586,
-1.59602,
-4.79642
],
[
-0.387472,
-1.08363,
-3.58337
],
[
-0.445078,
-1.64395,
-2.38184
],
[
-0.328153,
-3.02221,
-2.52109
],
[
-0.0430848,
-3.59083,
-3.80546
],
[
-0.0443447,
-2.86104,
-5.00732
],
[
-0.135565,
-4.04581,
-1.58567
],
[
0.0357946,
-5.16841,
-2.36505
],
[
0.217935,
-4.94404,
-3.64088
],
[
0.0841261,
-3.37935,
-6.2678
],
[
-0.408008,
0.0753716,
-3.71833
],
[
-0.095784,
-3.8983,
-0.567482
],
[
0.336624,
-6.12718,
-1.83957
],
[
0.118432,
-4.30835,
-6.37085
],
[
-0.264516,
-2.86325,
-7.05064
],
[
-1.5838,
-0.10331,
-6.90218
],
[
-2.19634,
1.00279,
-6.36549
],
[
-3.27164,
1.34862,
-7.14116
],
[
-3.68389,
0.57274,
-8.24469
],
[
-3.04818,
-0.476747,
-8.76181
],
[
-1.90352,
-0.979997,
-7.91959
],
[
-1.26451,
-1.97322,
-8.22884
],
[
-1.71423,
1.64796,
-5.42151
],
[
-3.63824,
-1.21357,
-9.98349
],
[
-0.845374,
-0.469273,
-6.23583
],
[
-3.81601,
2.20647,
-6.87678
],
[
-4.43772,
1.19824,
-8.67834
],
[
-3.7733,
-2.28129,
-9.84886
],
[
-2.93393,
-1.16835,
-10.8569
],
[
-4.66019,
-0.812508,
-10.1164
],
[
-5.22454,
3.77714,
-5.35509
],
[
-4.67739,
4.88148,
-6.10175
],
[
-4.8958,
5.17828,
-7.37264
],
[
-5.62837,
4.19004,
-7.95016
],
[
-6.17622,
3.03573,
-7.33679
],
[
-5.99541,
2.88788,
-5.9947
],
[
-5.83436,
4.01864,
-9.35329
],
[
-6.41033,
2.72297,
-9.41482
],
[
-6.63882,
2.0855,
-8.29339
],
[
-6.51722,
1.7981,
-5.33596
],
[
-3.93017,
5.49185,
-5.58835
],
[
-5.25748,
4.32263,
-10.1412
],
[
-6.55605,
2.38863,
-10.3727
],
[
-7.14065,
1.22856,
-5.78093
],
[
-6.39217,
1.80878,
-4.35674
],
[
-2.4537,
4.0775,
-3.16612
],
[
-1.19423,
4.47595,
-3.56762
],
[
-0.261484,
3.96352,
-2.71893
],
[
-0.523962,
3.09131,
-1.60598
],
[
-1.74008,
2.57486,
-1.46875
],
[
-2.79939,
3.07939,
-2.35271
],
[
-3.9107,
2.49801,
-2.30874
],
[
-0.948861,
5.36176,
-4.41474
],
[
-2.006,
1.30726,
-0.575839
],
[
-3.24187,
4.22738,
-3.82674
],
[
0.705789,
4.37088,
-2.77928
],
[
0.372861,
2.7173,
-1.0364
],
[
-1.62332,
0.469615,
-1.0754
],
[
-3.14255,
1.10622,
-0.567108
],
[
-1.70702,
1.24608,
0.471509
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_5664"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1002288444750952835401397
|
10022884447509528354013970091753016509278658393174153406464307165643867519592397123542073972407048438848174698186827834897246853881524150285506789377971656
| 2025-04-16T18:15:45
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.121372
|
[
[
-2.593203768128205,
-0.04319585117745892,
1.599554354939622
],
[
2.0761301932175313,
-0.6782059121844979,
-2.316449720624229
],
[
-1.8796257563919931,
-0.3894426097462916,
1.4424678885597229
],
[
1.5472572456355065,
0.5793791193950459,
-0.011403328310427297
],
[
-0.9489670405294119,
-0.5206077493785719,
-1.0274907598726062
],
[
0.2986893458210521,
0.05410625971884817,
-0.8685483098457617
],
[
-0.7818547933276958,
-0.18687370299025544,
0.7896646684401927
],
[
-0.3792845684075776,
0.44242227004580237,
-2.65862719168303
],
[
1.3296951999558402,
1.4860097852863088,
1.8963903189599625
],
[
-0.422806951287408,
1.6570638295325888,
-1.0716744453369205
],
[
-0.2226243711690215,
0.537138145785478,
0.42910255189169605
],
[
0.9503503554438408,
-0.013570622859275046,
0.09594481444421854
],
[
-0.5024988995896841,
-1.1792304322415619,
0.7643920686869269
],
[
0.6502100467062749,
-0.40333603499500265,
-0.04499632877141155
],
[
0.8299976214781344,
-1.100368472887943,
0.7077932402758726
],
[
-2.2510566519421347,
1.6276109301633057,
0.6478944035579831
],
[
0.3583796011991797,
0.6682408411081416,
0.04443346270278184
],
[
-3.490281321930167,
-2.598459497520957,
-1.1894903792244422
],
[
-0.2313448924634308,
-0.611698386032158,
1.4410455459517835
],
[
-0.7840229985227254,
1.6004476554799743,
-0.9473061953500191
],
[
1.388210721759301,
-3.435221919207584,
1.4379666945748415
],
[
0.5738198412749899,
1.4063412536001387,
-0.9620716727281712
],
[
1.3498985359631266,
-0.8572606336004372,
0.6808294404704838
],
[
3.301803580736629,
1.4501693534124682,
-0.6574908797511846
],
[
0.12172217236688715,
-0.17003455416357707,
-0.9359534729488439
],
[
1.0432232567677413,
1.4884685299774723,
-0.1204160455574013
],
[
0.23073952957297852,
0.8591946726344039,
-0.6044825991430993
],
[
-0.7873707073438513,
-0.029067132300983237,
0.8114768127021911
],
[
-0.2680287561581376,
-0.14836898057276268,
-0.21219660510404587
],
[
-0.5287428552703232,
-1.7385536535825834,
0.5282962050001472
],
[
2.5928525188866103,
1.0940850142327472,
0.03942178648678249
],
[
-2.2389624033642592,
0.24468976179779936,
0.0024557569044048847
],
[
-0.718642939071801,
-1.9311162933635577,
0.32095984866127975
],
[
1.466075306723206,
1.7901699464554595,
-0.2506679371615352
],
[
-0.229385702249202,
-3.291821164018712,
0.7684986493263132
],
[
0.3885302290002231,
2.9370507571871793,
-0.9605365834500902
],
[
3.3085900629970713,
-0.14810185769273504,
1.7490911308304276
],
[
-3.778127907211915,
0.697663385604694,
-2.2183557811906973
],
[
-1.3522358611633687,
0.04071681208566981,
-0.45014108054010793
],
[
0.23131497123173939,
-1.9147853718345942,
0.9716074391759116
],
[
-0.31860908058882853,
0.39673298289405934,
-0.7191546354978281
],
[
-0.679528517353466,
-0.45325028678978047,
0.04066555571485931
],
[
1.5427126875467243,
-0.30598232081505383,
0.9217907566149102
],
[
-0.8167975882507937,
1.071418597123907,
-0.673097620745008
],
[
0.28365674556287246,
0.37648931827014537,
0.1697236335386098
],
[
-1.2208252807030109,
-1.1064741387171464,
0.6479334312514938
],
[
2.01535106519046,
1.025799559820483,
-0.5760400833947003
],
[
-1.236254228870842,
-1.1287936429947818,
-0.05329882010421914
],
[
1.3509913113814214,
-0.3088547590574291,
0.2913486703127597
],
[
0.947661781002004,
0.8115071675749214,
0.5742534823139958
],
[
1.235226499608398,
1.45102362625931,
-0.9940743814068089
],
[
0.1685181114501733,
-0.7102259665046958,
-0.029094018045401605
],
[
-0.5958357968253211,
-0.3247871644715461,
0.4832018733539202
],
[
-2.638519256704325,
0.8652829928220471,
-0.2744349352273723
],
[
0.3671491239309966,
-0.15985483077291282,
0.6704133827135613
],
[
-0.39981530339931354,
0.3956371719884913,
-0.16928045239674575
],
[
0.09638062368841947,
0.8065289684471334,
0.023641328892733213
],
[
-0.7767031377843053,
-0.8322915825744758,
0.6943503680666887
],
[
0.6850097400865008,
-0.4416547254067618,
-0.945979253770661
],
[
0.3418262218172062,
-0.6999009733659647,
0.256140920714829
]
] |
[] | null | null | null | null | null | null | 4.51098
| 1.848111
| null |
CO_5067924676025953669501518
|
5067924676025953669501518620320899755389308521256867354613711900142261116162580767253662946806646695833114285351719650027198051284633914456512069236035639
|
4037869709284608551314233427025620239642380276713385084990167101796872524483011461925797378087073149127841849871144973524055270442498519372187621577564868
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.10104,
-3.15885,
-4.58609
],
[
0.190933,
-3.32804,
-4.39837
],
[
0.88045,
-4.34929,
-3.86539
],
[
-0.0426029,
-5.1679,
-3.25767
],
[
-1.43814,
-5.09096,
-3.21301
],
[
-2.00129,
-3.98279,
-3.89664
],
[
0.251849,
-6.27208,
-2.52475
],
[
-0.934966,
-6.81746,
-2.07525
],
[
-2.01163,
-6.27525,
-2.67092
],
[
-3.33773,
-3.76064,
-4.01602
],
[
0.829103,
-2.73662,
-5.07409
],
[
1.13405,
-6.7002,
-2.35743
],
[
-0.835649,
-7.74224,
-1.5832
],
[
-4.06302,
-4.13715,
-3.40856
],
[
-3.6838,
-2.97975,
-4.65487
],
[
-1.70371,
-1.25594,
-6.76618
],
[
-0.720499,
-0.295654,
-6.86058
],
[
-1.04218,
0.995904,
-7.31327
],
[
-2.3212,
1.23112,
-7.78275
],
[
-3.39824,
0.365636,
-7.58769
],
[
-3.16946,
-0.824193,
-6.87426
],
[
-3.97157,
-1.61431,
-6.3108
],
[
0.436923,
-0.444621,
-6.52822
],
[
-4.87557,
0.823442,
-7.97485
],
[
-1.57076,
-1.8687,
-5.89875
],
[
-0.264565,
1.59038,
-7.32394
],
[
-2.58157,
2.23182,
-8.0409
],
[
-5.50074,
0.746543,
-7.11903
],
[
-5.23468,
0.213573,
-8.7967
],
[
-4.75904,
1.93297,
-8.32158
],
[
-3.43924,
5.26513,
-5.11467
],
[
-2.22508,
6.05763,
-5.01241
],
[
-2.03678,
7.29363,
-5.54534
],
[
-3.14926,
7.66324,
-6.23821
],
[
-4.37026,
7.06798,
-6.36796
],
[
-4.46139,
5.67508,
-5.84643
],
[
-3.26904,
8.81554,
-7.09033
],
[
-4.46248,
8.76144,
-7.62256
],
[
-5.16039,
7.7126,
-7.23557
],
[
-5.43928,
4.84762,
-6.21748
],
[
-1.4767,
5.59627,
-4.33117
],
[
-2.50612,
9.49926,
-7.22549
],
[
-5.02083,
9.4368,
-8.34967
],
[
-6.28261,
5.10516,
-6.657
],
[
-5.51882,
3.92548,
-5.75902
],
[
-3.15499,
2.6792,
-4.75312
],
[
-1.85599,
2.29763,
-4.75358
],
[
-1.53402,
1.11031,
-4.10587
],
[
-2.58514,
0.220672,
-3.83599
],
[
-3.87971,
0.590337,
-3.81521
],
[
-4.25048,
1.95063,
-4.16765
],
[
-5.3584,
2.50646,
-4.13424
],
[
-0.959502,
2.97783,
-5.30171
],
[
-4.93942,
-0.360025,
-3.60775
],
[
-3.34826,
3.69186,
-5.08392
],
[
-0.578177,
0.741341,
-4.17943
],
[
-2.3205,
-0.848047,
-3.66519
],
[
-5.44255,
-0.186593,
-4.59271
],
[
-5.6471,
-0.0538904,
-2.76571
],
[
-4.65183,
-1.38708,
-3.55129
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_8229"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1002221363467358368015865
|
10022213634673583680158658612934349694395805579381370356005038265210391328548580494033940156247648911844566892543255046433156635557504390945723250054721507
| 2025-04-17T18:26:41
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.43926
|
[
[
0.6202281052694048,
0.9477962097240958,
-2.0667505375438333
],
[
-1.0813316312755827,
-1.0459595317238688,
0.4424049244042421
],
[
-0.17425735060141684,
-0.30096292578856015,
0.6131207286400975
],
[
-0.510018235206047,
-0.1240933215681716,
1.417915132931207
],
[
0.6094824803228378,
-0.034430621491928104,
-0.8830362569589499
],
[
-0.7724100914981467,
0.4855695534268926,
1.506785527465083
],
[
0.7589065095435019,
0.05353862359878941,
-1.6914038634114685
],
[
0.061002453162159506,
1.549338722622735,
-0.3403869672087455
],
[
-0.14245671864695583,
0.4106277090658874,
0.8239179741112712
],
[
1.0125171347957314,
-4.737051345996903,
-0.6914623187469092
],
[
0.36128976621194847,
0.15312038543715067,
0.6704394011759015
],
[
-0.00855712535091186,
0.16027459529867055,
0.017811849041272566
],
[
-0.13132645409879054,
-0.28686612289255536,
0.19232977454302805
],
[
-0.8678458113625722,
0.08751916905633327,
-0.24961549035986774
],
[
0.18705279673936487,
2.8868524705118523,
0.08783355880961256
],
[
-0.6449109532096224,
-0.495907555796794,
2.5350004678728286
],
[
-0.4673436205574733,
2.3978571528768127,
2.577354188152538
],
[
2.462547723075718,
0.33476828026634564,
-1.7586442429197284
],
[
-0.996788974310986,
-0.8941201219159416,
-0.0884779493935754
],
[
-0.46556569229754896,
0.7160020651442549,
1.536706759156492
],
[
0.8026392083272501,
-0.17357176411874847,
-3.575530813788343
],
[
0.08054969027742992,
-0.7040682637508117,
-0.5238340387087761
],
[
-0.37279643118197087,
-0.9265044347089046,
-0.41873679649529827
],
[
-2.7319212000958126,
-0.3143403182008542,
0.07296530850521617
],
[
0.3839466432179304,
0.2238797619769437,
-0.3715145882706693
],
[
-0.4688440185524338,
-0.44068770588977857,
0.5771285224026051
],
[
0.07066527643432871,
0.3181893160630708,
0.1408691588031551
],
[
0.9894734499829559,
0.9020687621609204,
0.26267545753160937
],
[
1.4845267329329084,
-1.696997832814645,
0.11723528853629278
],
[
0.11403111489907795,
0.59648192197344,
-0.47379186280749147
],
[
0.59649059479422,
1.870831516120953,
-0.540646301791036
],
[
-0.10661021579856943,
-1.6292977938050386,
-0.1053066908353176
],
[
-0.8163379287494474,
-0.4465158414540184,
0.9627741712113609
],
[
1.7197076140273857,
-2.3194635258453205,
-0.742111592102802
],
[
-0.31257279732586596,
1.93566518786273,
0.4041248280449544
],
[
-0.7434732249652808,
0.5895089740662246,
1.0764965336906664
],
[
-0.6558083525198414,
1.2427198167624205,
-0.011073370843847682
],
[
0.6055146648159334,
-0.8549363176313655,
0.5781996157689497
],
[
-1.253495796581718,
-0.7923966069859301,
-0.960965888078706
],
[
0.5581827454084359,
0.13803748281844633,
0.3255074422373349
],
[
0.9047876914754875,
1.9772643727345691,
-0.8788125932390322
],
[
-0.43623421241918764,
0.26920652522007776,
0.28585357106647646
],
[
0.242251831876508,
-0.07467385419889955,
-0.21746491008692892
],
[
0.5598739454605591,
-1.4776578588750544,
-0.5334261784915872
],
[
-0.586694643723076,
0.03355405949568152,
0.5273725495870645
],
[
-0.8485357758956379,
-0.34552951629031686,
0.5253908100388074
],
[
2.6890818018524163,
-0.22730639346716855,
-0.7375540247828498
],
[
-1.5977027077030665,
-0.31792392774719924,
0.5394277704714294
],
[
-0.7134262373725597,
0.8612934952631924,
1.1566073792366225
],
[
-0.4108445295853903,
-1.323745644900679,
-1.8236557074874975
],
[
-2.9135734313353976,
-1.649405728783744,
-1.634870081156265
],
[
1.4163583616011757,
1.199351376451437,
1.20249093757384
],
[
-1.540128186954249,
0.7206853883655189,
0.3621201888016448
],
[
1.6648216677204049,
0.6281116993585326,
-1.7306787323142359
],
[
0.6680283569990285,
-0.17628288789461355,
-0.18787541379035916
],
[
0.8811065543353735,
0.22396172013331578,
0.122221293202783
],
[
1.2770555142309101,
0.7490541851372869,
0.1955855514638846
],
[
-0.24184637750503746,
-0.29846341883973,
0.3324110075783094
],
[
-0.5666257364378815,
-0.408920030654282,
0.7666209836274174
],
[
-0.20186207186245647,
-0.14504685657293825,
0.28192825238139485
]
] |
[] | null | null | null | null | null | null | 4.893155
| 1.619071
| null |
CO_3263799030186020534532224
|
3263799030186020534532224596130308834680414363317237677545343669542188363817077627272304427321067953358623899882433906229046479685016147684463312574684589
|
11928683732460047956056496169643449762908064895217809660539861353267281575317267223582487866981400407897658184229689960246230871873832972397644131966435478
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.15681,
-2.56993,
-7.12386
],
[
-6.50475,
-2.73207,
-5.88328
],
[
-6.69843,
-3.91661,
-5.30124
],
[
-6.51995,
-4.94454,
-6.14141
],
[
-6.19198,
-4.92106,
-7.49891
],
[
-5.94709,
-3.57835,
-8.0082
],
[
-6.72289,
-6.28513,
-5.78273
],
[
-6.43248,
-7.0152,
-6.94547
],
[
-6.12881,
-6.24832,
-7.99548
],
[
-5.65927,
-3.14112,
-9.2598
],
[
-6.85232,
-1.82958,
-5.39292
],
[
-6.92158,
-6.65305,
-4.86019
],
[
-6.43893,
-8.09094,
-7.00491
],
[
-4.9655,
-3.77197,
-9.69986
],
[
-5.39966,
-2.23597,
-9.48159
],
[
-5.03832,
0.417237,
-8.14232
],
[
-4.41076,
0.92513,
-7.05398
],
[
-3.18242,
1.44936,
-7.25688
],
[
-2.46103,
1.32141,
-8.45601
],
[
-3.01201,
0.670545,
-9.52822
],
[
-4.39987,
0.176381,
-9.28651
],
[
-5.04839,
-0.383171,
-10.1795
],
[
-4.95611,
1.15464,
-5.94916
],
[
-2.29388,
0.350804,
-10.8062
],
[
-5.89111,
-0.13473,
-7.91929
],
[
-2.66969,
1.96385,
-6.53085
],
[
-1.43012,
1.65696,
-8.44713
],
[
-3.08936,
-0.0617227,
-11.5087
],
[
-1.72469,
-0.4852,
-10.5504
],
[
-1.64144,
1.12554,
-11.1591
],
[
1.09759,
2.99834,
-2.33382
],
[
1.82523,
2.05873,
-2.94954
],
[
2.94953,
2.24425,
-3.69832
],
[
3.47759,
3.46327,
-3.4695
],
[
3.01819,
4.4287,
-2.62797
],
[
1.63984,
4.28617,
-2.36968
],
[
4.74524,
3.87439,
-3.89784
],
[
4.88109,
5.16921,
-3.35938
],
[
3.93671,
5.51989,
-2.51919
],
[
0.798087,
5.35771,
-2.18432
],
[
1.41672,
0.969026,
-2.7485
],
[
5.38898,
3.37236,
-4.51842
],
[
5.77163,
5.76988,
-3.48979
],
[
1.02387,
6.33976,
-1.90042
],
[
-0.144519,
5.12472,
-1.91326
],
[
-1.85625,
3.75177,
-2.98013
],
[
-2.39746,
2.81093,
-3.86951
],
[
-3.73218,
2.65698,
-3.79903
],
[
-4.43586,
3.15028,
-2.71339
],
[
-3.92438,
4.01988,
-1.72056
],
[
-2.46767,
4.36066,
-1.84778
],
[
-1.87519,
5.09229,
-1.10298
],
[
-1.61309,
2.19872,
-4.64434
],
[
-4.84792,
4.62522,
-0.650575
],
[
-0.852043,
3.64546,
-2.89673
],
[
-4.27282,
2.05078,
-4.47461
],
[
-5.51189,
2.77061,
-2.72144
],
[
-4.21124,
5.23124,
0.00831927
],
[
-5.39104,
3.83447,
-0.18481
],
[
-5.51005,
5.32949,
-1.17981
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_15805"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1002190884421277459124942
|
10021908844212774591249427260991292023249737251741578317815729873512012856085922645284012515547232622047638170944567249714918225856440250640255281080857147
| 2025-04-16T16:45:28
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,082.11051
|
[
[
-0.474485688469901,
-0.20698597437935057,
-3.108698889656897
],
[
-0.9756056095555463,
-2.276741210682456,
1.943509754258347
],
[
0.5407894033339081,
0.7307371876496764,
-0.2636550526387238
],
[
0.5500606487478548,
0.8481281533189724,
-0.991377134144192
],
[
1.0978663640928787,
1.6447917881287206,
0.6083116495175217
],
[
1.375370610594335,
1.5785271009582242,
0.0004949318634590307
],
[
-1.593921357842935,
-1.97515254087461,
1.1500290446749024
],
[
1.1883976038061472,
1.1285247855505984,
-0.6045780001716806
],
[
-1.6886328971722206,
-1.5935093988558793,
-0.9058110843275415
],
[
-0.5142115440532344,
-0.6633450337777647,
2.6688177560996698
],
[
0.4497334579634424,
1.0095120023954203,
0.024602580983897664
],
[
0.09815898558938281,
0.14865735186370163,
0.15832147605898786
],
[
-0.2564522749808352,
-0.5583908931071588,
0.15192700529780637
],
[
-0.32588731178750413,
-0.5038518596313827,
-0.554319003750893
],
[
0.7943870193549672,
0.9526356437194021,
-0.3077311951253648
],
[
0.3897214409343724,
-0.1645264456861237,
1.62572025523324
],
[
-1.2637860984373286,
0.511544651663348,
-4.007086039396658
],
[
-1.0325686964393654,
-2.3766390968382525,
0.4844681051878175
],
[
1.7596069260263214,
1.7631107456214892,
0.21943060491674285
],
[
-1.6182659657727279,
-0.6338834615877015,
0.7455807204148495
],
[
1.037572914029494,
1.3063566392365409,
0.2483037262168748
],
[
-0.5075724997460536,
-0.511479605507497,
-1.1403805315570206
],
[
-0.03903424149022289,
-0.7522544560051508,
2.683396767831049
],
[
0.48354444977473493,
-0.15968831261393454,
0.8060216084314964
],
[
1.188380258164587,
1.1899977392400793,
0.006164554282300531
],
[
0.46807213750300325,
0.57309566073985,
-0.1213956406645157
],
[
-0.7088643336422173,
-0.5788717593794089,
-0.6391001632869429
],
[
-0.12374814330112287,
-0.5661400584741948,
-0.6635575178868774
],
[
-0.39533665874846025,
0.12321736666937963,
0.2555225485932065
],
[
0.3332383946807327,
0.09800114025118466,
-0.5168047174664899
],
[
-1.557083551579381,
-0.6699754052641652,
-0.5155298128118124
],
[
0.481137742008252,
0.3890254470667679,
-0.4552580448003779
],
[
-0.7800812014781615,
-0.10314022020444397,
0.2889406616231597
],
[
-0.4504576384985823,
-0.440202027926092,
0.4909857300040767
],
[
-1.1205804817160097,
-0.7343624267357661,
-0.023843275524598275
],
[
1.2291251701895844,
-0.8743851182307815,
1.036931125291765
],
[
1.00146796112186,
1.1693867806561273,
1.7749057818824507
],
[
2.1590423598754658,
-0.14795398609843402,
-1.3788180568544322
],
[
-1.3012006472827604,
0.30488867811468084,
-0.40003906217544055
],
[
2.3989455918847176,
1.3541438817349947,
-2.388794055161589
],
[
0.1359217481891364,
0.27204123669205954,
1.7387444556397462
],
[
-0.054993922925693314,
0.29224240449415084,
0.1400508781625509
],
[
-0.08329984174680555,
-0.5830130313019156,
-0.5063886597095675
],
[
-0.7042980935014846,
-0.08113814116736097,
-0.6213685812019903
],
[
-1.3345953436966072,
-0.36525194438534564,
0.8611634029514907
],
[
1.813508507174759,
1.9007484114019721,
0.5858360344658442
],
[
0.6671957662041372,
1.3141535051178677,
0.5545791883742966
],
[
-0.023133275051433862,
0.9569937361614117,
0.6384063376245334
],
[
0.06196036621732362,
-1.1882588386736654,
0.02008182978815692
],
[
-0.3353471910534186,
-0.08794890732598815,
-0.1568037324224671
],
[
-1.6161584703231593,
-1.6401084649074569,
-1.200517870846363
],
[
-0.08520092406180754,
0.2621229988479158,
-0.4509649985142192
],
[
-0.99048817001423,
-0.08746756577269155,
-0.006582670972110051
],
[
0.0026084549234700436,
0.6150417584428938,
-1.936614861738153
],
[
-1.818261212962264,
-1.7943502460714769,
0.6455353963057909
],
[
-0.8307651661171749,
0.17564066551584578,
0.51462350304029
],
[
0.9469636189292044,
0.8052800822547963,
-0.4179375960604104
],
[
0.7156421430818799,
0.13325095302989884,
1.8128667184370302
],
[
0.9007548298127322,
0.14107860742499495,
-0.5781605880754394
],
[
0.3351390433546957,
-1.3738615397785945,
-0.022158883636787537
]
] |
[] | null | null | null | null | null | null | 4.232679
| 1.620791
| null |
CO_8309769441770552563735189
|
83097694417705525637351895714766865320597076920499399863262345411463959438778632087394511343847482156088761045849189085529747262895633285285585821868985
|
5582106514704122048632462910298508411093718253753745394497626755822517057510848750930602551952907536169614249631077868153275858200146443134819742014213589
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.90204,
-3.19863,
-6.90891
],
[
-5.83897,
-3.57907,
-5.66963
],
[
-6.45993,
-4.65642,
-5.07311
],
[
-7.1495,
-5.35091,
-5.96417
],
[
-7.27505,
-5.10131,
-7.35846
],
[
-6.62385,
-3.97342,
-7.85962
],
[
-7.81962,
-6.49965,
-5.82819
],
[
-8.38585,
-6.8632,
-7.03308
],
[
-7.99272,
-6.02405,
-7.98353
],
[
-6.6023,
-3.61308,
-9.19539
],
[
-5.18599,
-3.11694,
-4.95531
],
[
-7.97701,
-7.0112,
-4.96704
],
[
-9.02119,
-7.70613,
-7.19549
],
[
-6.99476,
-4.27697,
-9.82401
],
[
-5.91107,
-2.96718,
-9.5116
],
[
-3.9572,
-1.18235,
-7.62606
],
[
-3.19437,
-0.520186,
-6.58716
],
[
-2.43,
0.571625,
-7.03996
],
[
-2.29822,
0.835873,
-8.37146
],
[
-2.90069,
0.202591,
-9.3963
],
[
-3.86973,
-0.902185,
-8.97622
],
[
-4.61265,
-1.4975,
-9.74161
],
[
-3.32388,
-0.788191,
-5.42793
],
[
-2.97779,
0.691171,
-10.8204
],
[
-4.73218,
-1.97702,
-7.37407
],
[
-1.79171,
0.909699,
-6.30903
],
[
-1.57641,
1.69337,
-8.45199
],
[
-2.14141,
0.264632,
-11.3682
],
[
-2.79442,
1.76776,
-10.9187
],
[
-3.97409,
0.385354,
-11.1688
],
[
0.903965,
5.25575,
-3.6536
],
[
1.67072,
5.24085,
-4.76664
],
[
2.98594,
5.55611,
-4.81815
],
[
3.40231,
5.99993,
-3.62001
],
[
2.65557,
6.1887,
-2.42574
],
[
1.33677,
5.65461,
-2.43236
],
[
4.68285,
6.17624,
-3.23185
],
[
4.62754,
6.56365,
-1.83264
],
[
3.44737,
6.50738,
-1.33613
],
[
0.701219,
5.26645,
-1.24097
],
[
1.24717,
4.9376,
-5.79168
],
[
5.49758,
5.95767,
-3.80102
],
[
5.48139,
6.98979,
-1.27848
],
[
1.16501,
5.56112,
-0.369179
],
[
-0.267854,
5.07417,
-1.41352
],
[
-1.58476,
3.43527,
-3.516
],
[
-1.73127,
2.20486,
-4.19442
],
[
-2.92141,
1.55385,
-3.94922
],
[
-3.91074,
2.13478,
-3.10036
],
[
-3.72468,
3.26542,
-2.33703
],
[
-2.33175,
3.87893,
-2.36501
],
[
-1.90556,
4.63107,
-1.49509
],
[
-0.819465,
1.78511,
-4.93432
],
[
-4.85169,
3.83958,
-1.40755
],
[
-0.640198,
4.11297,
-3.73016
],
[
-2.95083,
0.622011,
-4.43527
],
[
-4.83203,
1.49122,
-2.96109
],
[
-4.42312,
3.94291,
-0.457591
],
[
-5.80184,
3.25306,
-1.27769
],
[
-5.13354,
4.92108,
-1.68158
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_15070"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1002455768467450006763015
|
1002455768467450006763015884928952329216571184111470996037719400859966132226119005830899037718627928916664490496960673300638816004017901559841140513460757
| 2025-04-16T18:47:00
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.471707
|
[
[
2.1005528565343456,
-0.6985957138385568,
-0.28383453838886485
],
[
1.589532910528195,
4.055476042939329,
0.13857779955304775
],
[
-0.636615400133439,
-3.9902911219559574,
1.3158750600427211
],
[
-0.9046098986494951,
-0.3992541718948398,
-1.5688699150195624
],
[
0.626606964953182,
3.1005984750482662,
-0.7379703201802954
],
[
-3.427130177419733,
-0.5442151675420549,
0.6958507660616493
],
[
-0.3378401933866636,
-3.2895835762574412,
1.8763734485994488
],
[
2.195338114840262,
2.95757498756333,
-0.3187773333119629
],
[
-0.20535331586749325,
-1.7282850337789233,
-0.31857178745947407
],
[
-0.6040055940001928,
-2.404517879235944,
0.7948293332147532
],
[
0.09499904333814657,
-0.4464334496566072,
-0.22191623535232483
],
[
-0.18199827678871172,
2.542246609634618,
-0.8523214621661598
],
[
-1.041740204414341,
-1.7419837542011205,
0.6548023053093477
],
[
-0.6633537065985446,
-0.5234871258775713,
0.19266888183553074
],
[
1.2420086454584507,
3.1110015235740183,
-1.303225750934918
],
[
-1.189906674621888,
-0.3511924346186953,
-0.6053455448107211
],
[
0.819078540115965,
0.035735230557777456,
-0.13044833099480352
],
[
-0.3458235249147628,
-0.7862779319255564,
0.09596693013720782
],
[
-1.2166840087805042,
-1.1610825547591637,
-0.04001973411546777
],
[
1.3101379890966727,
-0.3411267588212896,
0.09910822582376679
],
[
-0.024278434307240727,
0.4731197191970323,
-0.25410844516500825
],
[
1.1570540295067986,
-0.25759361819549886,
1.150081081599583
],
[
-0.35559996213915157,
0.5634948481362586,
-0.15745549490409297
],
[
-1.6677444083233048,
1.27925841070906,
0.19340216883248973
],
[
0.35335543612125686,
0.40208584787954854,
-0.1941384913167218
],
[
-0.6161128518092385,
0.549566297963388,
-1.0956244399212183
],
[
1.0392814597231772,
1.1822615831042134,
0.18785589994360388
],
[
-0.33265644840638675,
-0.4694641252382123,
0.9895428325491971
],
[
0.08318232502523494,
-0.5492323943633535,
0.5057121796887182
],
[
1.1726304156278915,
-0.517398805689928,
-0.8334537405590116
],
[
-0.358256447144102,
0.7024291006233692,
2.6638482297926616
],
[
-0.580562959431532,
0.4196660892418881,
-3.179282641575893
],
[
-1.2230888869266219,
0.29409621993590124,
2.1569175187843364
],
[
2.9948030707619893,
-1.6575061433923748,
-0.2828666515898036
],
[
-0.26598153681299064,
1.3473704087057221,
1.3469411040771062
],
[
-1.2000452021138466,
-0.6990076728256124,
0.4092179420480791
],
[
0.6620137557880164,
-0.7931901700873109,
-1.4276156829737698
],
[
-2.6321403970205477,
2.816099598587644,
-3.4706634013255386
],
[
1.060512524992908,
-2.023334396718559,
1.325584282906064
],
[
-0.10293467435195515,
-0.47370513459969027,
0.223100942670889
],
[
-0.012315925877015282,
0.3350644570959867,
-0.0863236207117939
],
[
-0.5895306561181748,
0.1826925360921602,
1.0062596946028757
],
[
0.4850535205904756,
0.3007842656804897,
0.0932831257468001
],
[
1.337782605333301,
-0.9732249202514037,
-0.7891789904765059
],
[
0.46468540098836686,
0.040401858599039796,
0.027449954774218417
],
[
0.23775323973786044,
0.307967963132662,
-1.1765765490828455
],
[
2.0521021432462128,
0.5261540182674578,
1.8127062712525979
],
[
0.5318607343407759,
-1.3728424833369306,
0.41841113207500485
],
[
-1.0361592442423346,
-0.4147052357556602,
1.2743886218410236
],
[
0.3644913380029292,
0.16676446708843334,
-1.5495989072461385
],
[
-1.9385142094889989,
-0.6230771268956737,
1.94590345279366
],
[
1.3142489061464488,
-0.730338237893791,
-0.7832250990109545
],
[
-1.1191321206457299,
0.3004594685422743,
-1.3680724319078654
],
[
1.0623858542814133,
-1.126243833685427,
0.3757131008103247
],
[
-0.7160627748897157,
1.3539097155739315,
-0.9314652881951324
],
[
0.5035266288521283,
-0.3273612576790853,
-0.7833465185018762
],
[
-0.23753945470563054,
0.7473803307267242,
-0.21965870010325994
],
[
-1.089770285894638,
-1.34721863434207,
0.2711787246654767
],
[
-0.031172633001772643,
1.4490071954279327,
0.7106509347229217
],
[
0.029687238986761722,
1.2191210714197176,
0.011760518434256484
]
] |
[] | null | null | null | null | null | null | 5.186915
| 1.899902
| null |
CO_1621920685988856091243362
|
1621920685988856091243362799193592274708660696186830064521434266539789820010377621300362974642055585558090561022470700985856032649709676820344248598564165
|
3531722955260419801014055988716856186430543268745337382233430168072513379447886431259305921813265450608979620214542910667752187926727382842297763243493053
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.93142,
-3.58475,
-7.03041
],
[
-3.08666,
-4.48429,
-6.44647
],
[
-3.33825,
-5.48202,
-5.70663
],
[
-4.63423,
-5.88679,
-5.74414
],
[
-5.60625,
-5.18839,
-6.45023
],
[
-5.16339,
-3.9609,
-7.09902
],
[
-5.35002,
-7.04192,
-5.45322
],
[
-6.69508,
-6.8667,
-5.83808
],
[
-6.86486,
-5.65576,
-6.38928
],
[
-6.03107,
-3.08566,
-7.65085
],
[
-2.07794,
-4.0512,
-6.36481
],
[
-5.06196,
-7.99963,
-5.01268
],
[
-7.53744,
-7.42104,
-5.59871
],
[
-6.99763,
-3.23016,
-7.83322
],
[
-5.64285,
-2.26287,
-7.93611
],
[
-3.32455,
-0.841774,
-6.59576
],
[
-2.39441,
-0.622236,
-5.60751
],
[
-1.87671,
0.692299,
-5.5897
],
[
-2.21779,
1.5908,
-6.58941
],
[
-3.15082,
1.3453,
-7.58512
],
[
-3.84645,
0.0461722,
-7.58376
],
[
-4.79223,
-0.239327,
-8.35441
],
[
-1.97299,
-1.50386,
-4.85304
],
[
-3.39579,
2.36898,
-8.66876
],
[
-3.67123,
-1.84107,
-6.64566
],
[
-1.17524,
0.786349,
-4.82344
],
[
-1.88201,
2.58286,
-6.50004
],
[
-3.29475,
2.08512,
-9.75244
],
[
-2.77781,
3.2932,
-8.61148
],
[
-4.46703,
2.75832,
-8.46079
],
[
-0.793319,
4.91856,
-4.74163
],
[
-0.244619,
4.79403,
-5.9199
],
[
-0.592198,
5.45847,
-7.11217
],
[
-1.71177,
6.26325,
-6.84726
],
[
-2.33704,
6.39541,
-5.62475
],
[
-1.7427,
5.87473,
-4.49555
],
[
-2.31151,
7.19235,
-7.63676
],
[
-3.27863,
7.72873,
-6.83795
],
[
-3.34927,
7.38754,
-5.62374
],
[
-2.25314,
6.26105,
-3.27081
],
[
0.502853,
3.99097,
-6.01114
],
[
-2.08634,
7.29528,
-8.64741
],
[
-4.07914,
8.31136,
-7.31826
],
[
-3.09557,
6.89669,
-3.2097
],
[
-2.22955,
5.56745,
-2.51355
],
[
-0.465225,
2.7465,
-2.90027
],
[
0.557579,
1.93776,
-3.34844
],
[
0.97569,
1.12284,
-2.34003
],
[
0.482177,
1.06715,
-1.09214
],
[
-0.486793,
1.92282,
-0.650382
],
[
-0.872849,
2.99378,
-1.60895
],
[
-1.67935,
3.91035,
-1.30034
],
[
1.2961,
2.05297,
-4.31848
],
[
-1.07091,
1.77514,
0.692663
],
[
-0.552173,
3.52111,
-3.54274
],
[
1.83526,
0.62434,
-2.45267
],
[
0.857846,
0.204632,
-0.490688
],
[
-0.708937,
2.70756,
1.23978
],
[
-0.618065,
0.76571,
0.989681
],
[
-2.13131,
1.44965,
0.706204
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_11071"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1002490924456374743726868
|
10024909244563747437268686227788257497002508835295724067249533370602989588772622711872207663927816304025679145696302878075499759334606914691530233979301641
| 2025-04-16T20:27:55
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.376701
|
[
[
-1.9431541686063625,
0.7792052465793696,
-0.0052448450026728495
],
[
2.366504905756684,
-1.5190185411754404,
1.37135509457314
],
[
-0.6981100358748701,
0.2142477272185439,
-0.8785220537428983
],
[
-1.3245392080020597,
0.41923114727976507,
-2.049318167775795
],
[
4.38888095577904,
-3.046579810819297,
3.3471927882893797
],
[
-1.0430107726586284,
1.9315542708129538,
0.25900251793122914
],
[
1.8251907967655787,
-0.8068281807640474,
0.5720375766046755
],
[
-1.0157347513051553,
0.6359952934476604,
-1.4423377962480213
],
[
-0.46387015583503577,
0.13019074821763402,
0.034684214771538775
],
[
-0.9797945819923436,
0.07347830585436017,
-2.0446391809649205
],
[
-1.1407404536193955,
1.055109357646894,
-0.996706582513575
],
[
-0.7594008603279686,
0.7113794516684517,
0.8959544235109368
],
[
-0.11477654384512913,
-0.005767078905947694,
0.35148947873041436
],
[
0.1806856453636408,
0.019906291895567318,
0.29968151651829766
],
[
0.9640447394556482,
-0.5257767505635227,
0.21159991503437367
],
[
0.005527665688312519,
-0.9780209901428093,
-1.7863582417225976
],
[
-0.5752595295244897,
1.2829486959510008,
-0.12021310155114652
],
[
1.1181000549728954,
1.1242317392644394,
2.4209398653830987
],
[
0.4602449167489462,
-1.0770559306309841,
-2.8612416307481623
],
[
0.10393421694686383,
0.8933178859937806,
1.5278604819607713
],
[
1.1025540237245328,
-0.5207335052798836,
0.7940574521653226
],
[
-0.9620803455489512,
-0.07819805492290074,
-0.8263463639297044
],
[
0.5730392874047792,
-1.6486338477343132,
-0.7323329866732183
],
[
-0.24842904847714753,
-0.948888985142391,
-0.9284298009220909
],
[
0.08823684497588807,
0.37408000865742846,
0.8885781894374457
],
[
-0.7780951255195143,
-0.07406155305182316,
-0.11164522190246733
],
[
-0.6178994528899429,
-0.10330413651718821,
0.29610744707481074
],
[
-1.233400870834183,
0.7512787636673874,
0.07197313780797059
],
[
0.9236337310306852,
1.391176826466101,
0.023242769413782862
],
[
-0.3032521168334725,
-0.5445794260148199,
1.574698050583802
],
[
0.14572680572209953,
1.3138282743386132,
-0.5083530536162641
],
[
-2.2399380957020227,
-1.0303657999612152,
2.7200264263958798
],
[
0.9470460107266157,
2.2244354285575607,
-1.2728145048694322
],
[
2.218260380162116,
-0.9931333803521661,
0.24110224948210326
],
[
-2.7231356326455525,
-1.6641972246242362,
0.10390949940764048
],
[
3.0494375052663467,
1.2931566060092003,
-0.7550904684002497
],
[
-0.11276141393686857,
0.05354686277853052,
0.7588848274915516
],
[
0.1851673255017671,
-0.2666289628842265,
-1.722149013076989
],
[
-0.8091568331435094,
-0.14108381111746304,
-0.39532364951729
],
[
0.09726698597214761,
0.9975001456149558,
1.927269897347575
],
[
0.12686602237157554,
-0.8252796069737499,
-0.8565884899899782
],
[
-0.39124829103271225,
0.21570649567375985,
0.4129832471897676
],
[
0.8474603461189032,
0.4726774053372462,
0.3426848310744379
],
[
-0.994083054227589,
-1.8433993839934375,
-1.4671594093207208
],
[
-0.501388778529829,
0.38308022842199657,
0.9212747237784932
],
[
0.5895913658636356,
-0.17079125777664242,
-0.7160150743754252
],
[
-0.4804265707042823,
0.43357252372176924,
2.7374848146262587
],
[
-0.49093369307939594,
0.4072283969611199,
1.5934443527000282
],
[
0.07650425302454358,
1.0292383332598,
2.2672921724425166
],
[
-0.05510059862128878,
0.24306230697841008,
-2.0188115206817274
],
[
-1.3677949016429014,
-1.5535623863426529,
-3.5640610083066364
],
[
1.6540760427738377,
1.2512538724100573,
2.4423313778372613
],
[
2.329758164111321,
-0.23809668344075316,
-2.492542673743758
],
[
1.0805077133014716,
0.6303232686574629,
1.3191750683495564
],
[
-0.44624698400983465,
-0.5062585673978657,
-0.37196904407954756
],
[
-0.6496159584828367,
-0.04989213610178852,
-0.4838263164500887
],
[
-0.23892970787668355,
-0.5171559667080846,
-0.5160458456482295
],
[
0.167616138089041,
-0.2280184320532163,
-0.049928561949065024
],
[
-1.7309259077064691,
-0.5866642888503455,
-0.18542274007374157
],
[
-0.18262185260280228,
-0.2439772895707126,
-0.5688676606095422
]
] |
[] | null | null | null | null | null | null | 6.304572
| 1.836647
| null |
CO_6727000595669678276705753
|
6727000595669678276705753751170426986452065911964640156674049420614930426979336607576064509943538830549545277162379007953534005108401816708402784194294010
|
9757719224690601817557554369188382719970541059855980976505523917492595153577782580321463255641924949051221539839424488689817626044557265119989257405866737
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.96647,
-1.07791,
-7.70496
],
[
-7.44725,
-0.63012,
-6.50974
],
[
-8.4996,
0.0987141,
-6.20079
],
[
-9.17045,
0.452102,
-7.32577
],
[
-8.95478,
0.139147,
-8.72658
],
[
-7.7644,
-0.824446,
-8.7819
],
[
-10.3522,
1.22014,
-7.46127
],
[
-10.6093,
1.35924,
-8.77381
],
[
-9.80145,
0.699292,
-9.59166
],
[
-7.40527,
-1.39203,
-9.91323
],
[
-6.78309,
-1.0512,
-5.65509
],
[
-10.7563,
1.71665,
-6.71116
],
[
-11.4031,
1.98426,
-9.17767
],
[
-7.96071,
-1.23208,
-10.7541
],
[
-6.63688,
-2.01768,
-9.99562
],
[
-3.98717,
-1.09964,
-7.79721
],
[
-3.32257,
-0.419655,
-6.82732
],
[
-1.97178,
-0.675426,
-6.91505
],
[
-1.30891,
-1.44854,
-7.78314
],
[
-1.91489,
-2.05315,
-8.89008
],
[
-3.38579,
-1.83645,
-8.90283
],
[
-4.12051,
-2.32059,
-9.74071
],
[
-3.82245,
0.43626,
-6.04051
],
[
-1.1235,
-2.71109,
-10.0041
],
[
-5.01903,
-1.09104,
-7.96871
],
[
-1.37695,
-0.230877,
-6.17706
],
[
-0.201811,
-1.43644,
-7.71171
],
[
-0.162383,
-3.27203,
-9.7534
],
[
-0.910039,
-2.01282,
-10.7979
],
[
-1.69057,
-3.30349,
-10.7798
],
[
1.90217,
2.28131,
-3.0737
],
[
2.72091,
2.21793,
-4.21351
],
[
3.85561,
2.78181,
-4.39245
],
[
4.07551,
3.8192,
-3.53366
],
[
3.44677,
4.06401,
-2.3377
],
[
2.19099,
3.24652,
-2.18109
],
[
5.28565,
4.50531,
-3.4221
],
[
5.27606,
5.06132,
-2.12185
],
[
4.18216,
4.82473,
-1.45079
],
[
1.45419,
3.50583,
-1.11868
],
[
2.2954,
1.52851,
-4.90378
],
[
6.08052,
4.37924,
-4.06073
],
[
6.04314,
5.72169,
-1.80928
],
[
1.83683,
4.22287,
-0.402811
],
[
0.781371,
2.77787,
-0.890791
],
[
-1.08091,
1.46171,
-2.32759
],
[
-1.58938,
0.830122,
-3.48708
],
[
-2.91805,
0.532283,
-3.44324
],
[
-3.61304,
0.698796,
-2.28414
],
[
-3.05692,
1.09509,
-1.04941
],
[
-1.67428,
1.55856,
-1.03937
],
[
-1.0612,
2.02529,
-0.131068
],
[
-0.941387,
0.476678,
-4.42611
],
[
-3.78087,
1.44061,
0.181564
],
[
-0.0901858,
1.78614,
-2.40649
],
[
-3.3067,
0.308273,
-4.3612
],
[
-4.69616,
0.670264,
-2.27574
],
[
-3.19456,
1.10313,
1.05102
],
[
-4.71996,
0.997774,
0.325976
],
[
-3.82175,
2.52936,
0.414686
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_18560"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1000058649765941412671993
|
10000586497659414126719932627224173884789713954668371972893981942857954108019133380962529837180973462153249146685070247012282502174089711739726472515202087
| 2025-04-16T20:43:06
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.083697
|
[
[
0.9285555568234026,
-0.06346683518683023,
-0.20239978675082382
],
[
-1.4859447391304579,
0.47126807196047693,
2.080202082573797
],
[
0.18943695517181952,
0.3875120398406372,
-0.01164243797933517
],
[
-0.5378449806790577,
-0.9429914670119102,
1.591020299291985
],
[
0.47195322480210633,
-0.3428157906682177,
1.0431582106118904
],
[
0.06218802776280174,
0.07760483398154064,
-0.9528828191116355
],
[
-1.0845579206057867,
0.395540036395754,
2.3700260709934122
],
[
1.5551451761350243,
0.2644477484580266,
-1.6943309404247584
],
[
-0.8199891862978775,
0.43876667608698233,
-0.7768028752232766
],
[
1.1838834005900953,
-0.5291808327197193,
-1.0156350138661838
],
[
0.06244777874516629,
0.11976905312720444,
-0.8383365386582184
],
[
0.8754085110828356,
-0.3382677634511235,
-0.9356369149903695
],
[
-0.7004343518439419,
-0.12560109146079523,
0.03587217439789553
],
[
0.0851315414955666,
0.2973489613694847,
-0.24353497571092658
],
[
-0.6270232603506277,
-0.22721272700274328,
-0.21539730961294862
],
[
1.2304564481793328,
1.149261500035862,
-0.2891297291161663
],
[
1.9051585407686624,
-1.5084333634133054,
0.08996837364463878
],
[
1.1278829968128694,
-0.48142828150438594,
0.26818313236802377
],
[
-0.13046567663636377,
0.8818220620497332,
2.143652439401145
],
[
-0.6830236641278538,
-0.3703138362336619,
-2.593359878902247
],
[
-3.4126205482545946,
-2.7395749644342673,
-2.963849773397745
],
[
2.854628604903321,
2.0525791483891194,
1.8493749575109395
],
[
-0.5490979656412617,
0.3674773901975241,
-0.9034564134857392
],
[
1.2102010752473658,
0.03081366494968353,
2.419331057128386
],
[
0.0862134758878864,
-0.02070111255596129,
0.18703675202092168
],
[
-1.4284005732543705,
-0.0045906541312285,
-0.7791228547819583
],
[
-0.6849880580345507,
0.6372658616919479,
0.16723410033367678
],
[
-1.6589588408730447,
-0.39484317524607143,
-0.855925019200299
],
[
-0.14344411929277234,
0.9863599073228934,
-0.7006251539011046
],
[
-0.37470705359983103,
-0.60014185234265,
1.1698984770821543
],
[
1.2242380356799876,
2.170234635092209,
0.4470318742904354
],
[
-0.2940728033197949,
-1.5084376998236957,
0.018154078549256047
],
[
1.1554929217663772,
1.5784577183919835,
-0.20884325894941297
],
[
-3.2262589753314055,
-2.3407683100916814,
-0.3823183211164632
],
[
0.1770244140713137,
-0.4977418573917891,
0.07167305820897849
],
[
1.1276748491141466,
0.9050131848157706,
0.9602720624162966
],
[
1.5131296958657396,
0.24950881466427227,
-0.3551021422263728
],
[
-1.7069195397871004,
0.8519962313869054,
1.5887610294787644
],
[
0.7780951255195143,
0.3002036203292608,
-0.2930181883129325
],
[
-2.396356754881852,
-3.1782722579550087,
-2.5798649697683826
],
[
-0.3443786329727951,
0.04364900606322012,
-0.02210472187101569
],
[
0.7379703201802954,
0.0018261361342306116,
-0.6146818363805189
],
[
-0.18405330167256084,
-0.5271036921428809,
-0.23564227515997963
],
[
0.88011351635605,
1.6065533213091778,
0.8869260170788331
],
[
0.5843703277540041,
0.5181229862250679,
0.7446527285913769
],
[
-1.2084361562186114,
0.8766270424024422,
0.6851398323982026
],
[
-1.1063787376885652,
-1.057446682847136,
-0.9523841319167786
],
[
-0.5712353406825146,
-0.6702529355291291,
0.7069649858913714
],
[
-2.5058901449243605,
-1.8573235977559182,
-4.155404283967856
],
[
3.161685488213032,
2.5586599229609925,
4.941556459992101
],
[
1.6237168336330325,
-0.034855112705011015,
0.3536017442314122
],
[
-1.4197754529885427,
-0.365571104190054,
-0.9902106397492662
],
[
0.10285184891350502,
-0.2422990987497597,
-1.139773434102412
],
[
-2.4721138443961883,
-1.1977338953759449,
-0.03081357822147573
],
[
1.8593747198704162,
0.3644956744133193,
1.4364619601694908
],
[
0.5286561270625221,
0.45259982523127157,
-0.12432922229339083
],
[
0.029907441906368935,
-0.2169371689424587,
-0.20326403334156265
],
[
0.11445868496353778,
0.2953446724871993,
0.12387476648451261
],
[
0.23634087087381814,
0.06639391220012027,
0.6183330939289488
],
[
2.0935755722167406,
0.9867762027203392,
-0.7385340535310031
]
] |
[] | null | null | null | null | null | null | 6.400154
| 1.799966
| null |
CO_4659202318756676789591284
|
4659202318756676789591284104033876346691233282681599174931917167237890409162979288290523476535398026134947662014709532235202724813438998288947908711928621
|
9903600153006948088548044553995270310428928779568570735951552156831115972878408470354047286979735695728842666204874336438569216217914193378306934941107890
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.98251,
-0.0139782,
-8.15838
],
[
-7.39183,
0.258822,
-6.94396
],
[
-8.37492,
1.11705,
-6.60915
],
[
-8.85265,
1.8019,
-7.66919
],
[
-8.5495,
1.62643,
-9.00751
],
[
-7.51396,
0.68134,
-9.17033
],
[
-9.81343,
2.77895,
-7.64887
],
[
-10.0277,
3.17124,
-8.91689
],
[
-9.21724,
2.52812,
-9.77142
],
[
-6.96049,
0.498736,
-10.3663
],
[
-6.97742,
-0.268414,
-6.05185
],
[
-10.3749,
3.0704,
-6.81383
],
[
-10.434,
4.13897,
-9.18178
],
[
-7.49688,
0.625518,
-11.2078
],
[
-6.04382,
0.0402047,
-10.389
],
[
-4.1159,
-1.03068,
-7.47655
],
[
-3.47771,
-0.284186,
-6.49708
],
[
-2.04865,
-0.276862,
-6.66637
],
[
-1.33517,
-0.905377,
-7.73068
],
[
-1.98512,
-1.46465,
-8.74655
],
[
-3.43624,
-1.53577,
-8.60011
],
[
-4.24246,
-2.17962,
-9.41774
],
[
-3.9972,
0.122684,
-5.45662
],
[
-1.26882,
-1.99628,
-10.0588
],
[
-5.1354,
-0.948651,
-7.64464
],
[
-1.44829,
-0.0858842,
-5.77744
],
[
-0.230886,
-1.01586,
-7.64129
],
[
-1.83219,
-1.9369,
-10.9452
],
[
-0.952203,
-3.05938,
-9.82096
],
[
-0.394793,
-1.35953,
-10.4047
],
[
1.56752,
1.16808,
-2.69472
],
[
2.1372,
0.849369,
-3.8821
],
[
3.27574,
1.19303,
-4.43676
],
[
3.92741,
2.20628,
-3.75343
],
[
3.4753,
2.72095,
-2.55055
],
[
2.24995,
2.14877,
-2.01429
],
[
5.04574,
2.8292,
-4.07914
],
[
5.39625,
3.64058,
-3.03613
],
[
4.4234,
3.61932,
-2.08785
],
[
1.87038,
2.59188,
-0.767403
],
[
1.62939,
0.0437135,
-4.4127
],
[
5.51023,
2.62883,
-4.93759
],
[
6.22598,
4.35804,
-2.99941
],
[
2.34205,
3.32065,
-0.335193
],
[
0.900386,
2.28803,
-0.550959
],
[
-1.14097,
0.683196,
-2.0113
],
[
-1.72203,
0.270569,
-3.14201
],
[
-3.05803,
0.0191051,
-3.07896
],
[
-3.75828,
0.305995,
-1.93034
],
[
-3.28313,
0.871002,
-0.895359
],
[
-1.81806,
1.15741,
-0.860945
],
[
-1.12018,
1.67996,
0.0448201
],
[
-1.00398,
0.112549,
-4.135
],
[
-4.06163,
1.39378,
0.275888
],
[
-0.269144,
1.01696,
-2.42483
],
[
-3.58687,
-0.335428,
-3.89216
],
[
-4.83519,
0.129674,
-1.98666
],
[
-4.58906,
2.30111,
-0.0436682
],
[
-3.38763,
1.63772,
1.0772
],
[
-4.97325,
0.711758,
0.656578
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_19724"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1000290742248848810736617
|
10002907422488488107366171080131338311204268952739387769891151679657641780987246926866320638464168767457457246543401615933799021329984907827821432815270747
| 2025-04-16T15:45:01
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.922006
|
[
[
-0.46540524511311676,
2.538591015675798,
-0.6065163756160371
],
[
-1.3276050501478318,
-0.2686527656132672,
-1.3080868669821746
],
[
-0.19976021374639472,
0.5805109225068514,
-0.07745262597684956
],
[
2.254686227438614,
0.6943807229394191,
-0.2267764841175033
],
[
-1.3104935747486577,
-0.9751112587710795,
-0.3034077939664756
],
[
0.18719503100015883,
-0.7308629435509882,
1.0799006158468631
],
[
2.1338478155092213,
-0.792465989552171,
-0.048949400482989625
],
[
1.9407734793022198,
-0.581365195353693,
0.10842283534161423
],
[
-1.1780162373323455,
-0.7375757068348001,
1.2063893705145032
],
[
0.49279401313673143,
-0.04484195256152545,
-0.2822005789538905
],
[
0.2507091330602407,
0.4520968016260246,
0.35055238044512255
],
[
-1.3157753226037499,
0.12936162655105465,
0.24855176889118621
],
[
-0.40614732985087815,
0.4357832257386215,
-0.46629420924307896
],
[
-0.3009074197355674,
-0.5106383418918256,
0.2729067842059154
],
[
-0.5687375682978404,
-0.2168287586827072,
0.12091386547018008
],
[
-1.4109248393824316,
-0.1603582880191987,
0.5409108228248296
],
[
1.2114759799020431,
1.1808045492131534,
-0.9999935815892399
],
[
-0.45543583762637035,
-0.4727597971346574,
0.06592427895487686
],
[
-0.2252578731989045,
-1.373020276162923,
1.867123885237452
],
[
0.5604463516320469,
0.6834269502941293,
-0.9306500430418013
],
[
-1.3554231228000622,
-0.21190996837726292,
-0.12283142614466433
],
[
0.13078006638964307,
0.1211111721429278,
0.22307015415711962
],
[
-0.9532037134804998,
-1.1769538167867808,
1.060894129107233
],
[
0.6790254937482191,
1.0896315207621563,
0.5388163366064309
],
[
-0.03965842440176803,
0.3990724762994963,
-0.675287507991988
],
[
0.9295876224962368,
0.24286283210046736,
-0.08551097740469679
],
[
-0.12829400231302204,
0.31067431685709807,
-0.9039030637559153
],
[
0.12593716326602483,
0.344151405068356,
-0.519363199596625
],
[
0.44835881586979354,
-0.624495133093223,
-0.5554638160938687
],
[
0.26738826834352586,
-0.2116372081637282,
0.4528903647274055
],
[
0.08045428924884862,
2.3734951993054594,
0.594586910632984
],
[
-0.27454247820504574,
-1.818629807845419,
-1.7273613783658404
],
[
-0.618996564718628,
-0.6922385362067299,
0.9307497804807726
],
[
1.443868549115712,
1.085303783192877,
-0.6335842492707874
],
[
-2.047596612850941,
0.11719105715031418,
2.8053149459475666
],
[
1.6362750781226445,
-2.6176524499073595,
-1.9714405735807194
],
[
-0.9599685136889924,
1.2962354573861423,
1.2046678155896497
],
[
-2.005255901802402,
0.9831292815822993,
4.5899169414621905
],
[
0.8124785235022947,
-0.8759115346880825,
-2.453493298181274
],
[
-0.8859286426891195,
2.578074032277288,
0.41037793182741994
],
[
-0.1043188565484621,
-0.4196261942662995,
0.18344533693587453
],
[
-0.01083838076481037,
-1.9600184686133033,
-1.5377388248293264
],
[
2.1009431334694506,
0.4381162145284734,
-2.5230796757105556
],
[
-0.3866790154047068,
-0.7231224510047324,
1.4045763345713846
],
[
1.4667344411024952,
0.3325718884037806,
-1.1814810292340028
],
[
0.4915624725859546,
-0.12289040132596915,
-0.6928759885340685
],
[
-0.8357130103722326,
-1.3494605585137305,
-1.1409139100349976
],
[
0.3728961686209422,
-0.46880065444853325,
-0.47385690896334237
],
[
-0.8532017534753419,
2.105652475153055,
2.8488958703676635
],
[
1.3022890862906653,
0.5565956192056742,
0.6743508433477351
],
[
-0.32220916849465586,
0.6337316872240495,
-2.182671460090899
],
[
0.27753807050249873,
-2.1368139202160217,
0.7148225615181588
],
[
-0.28684617540476104,
2.1566269792882022,
0.9045708709559844
],
[
1.09136174850779,
-1.1443049829600243,
0.2989382557774415
],
[
-0.699046700519123,
0.23377891961537112,
0.2162507151777123
],
[
0.9832203462004905,
-1.3332163651925686,
0.7226758007345561
],
[
-0.6949271106485667,
-0.0772874087409883,
-2.2238586859756824
],
[
-0.16833381400859582,
-0.3061319269735109,
0.6616841885983719
],
[
0.5055170412211656,
0.7361273457645202,
-1.010674160379956
],
[
-1.3827034805639253,
0.30650182277978294,
0.5626188932374666
]
] |
[] | null | null | null | null | null | null | 5.104403
| 1.705755
| null |
CO_9635920068152649955546321
|
9635920068152649955546321202850763009852995894260951320973447775964785930571173595525438408424747203627722752727796682072920747206378316758021752317240683
|
6232977367813169684386769729784292816237737835884346022981954952026459268243437967022701630204426824591449879122539457219035893247998338565143922028210525
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.200724,
-1.82732,
-5.83775
],
[
1.06483,
-1.42369,
-6.1934
],
[
1.42848,
-0.308343,
-6.84754
],
[
0.389894,
0.549644,
-7.12857
],
[
-0.899954,
0.372699,
-6.80054
],
[
-1.18457,
-0.847213,
-6.12629
],
[
0.402621,
1.83071,
-7.73026
],
[
-0.911066,
2.29804,
-7.74839
],
[
-1.71169,
1.42078,
-7.23929
],
[
-2.43052,
-0.961743,
-5.65203
],
[
1.7937,
-2.24204,
-6.12637
],
[
1.31874,
2.19361,
-8.07935
],
[
-1.11038,
3.31687,
-8.00818
],
[
-2.98949,
-0.113951,
-5.75414
],
[
-2.62405,
-1.78104,
-5.0888
],
[
-0.6039,
-4.46559,
-4.17209
],
[
0.284216,
-5.39034,
-3.66464
],
[
-0.366842,
-6.29327,
-2.84786
],
[
-1.75073,
-6.33729,
-2.69633
],
[
-2.67495,
-5.56057,
-3.27469
],
[
-2.00587,
-4.4944,
-4.12175
],
[
-2.68198,
-3.67678,
-4.75049
],
[
1.48014,
-5.25874,
-3.97124
],
[
-4.20306,
-5.66669,
-3.13993
],
[
-0.189681,
-3.63349,
-4.58709
],
[
0.0307782,
-7.16627,
-2.53012
],
[
-1.99876,
-7.07074,
-1.884
],
[
-4.5595,
-4.82435,
-2.51389
],
[
-4.57542,
-6.47734,
-2.50002
],
[
-4.71466,
-5.58922,
-4.12226
],
[
-5.15917,
3.80192,
-6.17844
],
[
-5.47461,
2.6579,
-6.69674
],
[
-5.19372,
2.21474,
-7.94371
],
[
-4.45799,
3.07521,
-8.611
],
[
-4.06319,
4.385,
-8.2567
],
[
-4.61106,
4.79009,
-6.92754
],
[
-3.74786,
2.8734,
-9.78618
],
[
-3.10314,
4.02205,
-10.1383
],
[
-3.24704,
4.97851,
-9.13953
],
[
-4.34894,
5.92966,
-6.32458
],
[
-6.03327,
1.98988,
-6.0568
],
[
-3.91084,
2.07419,
-10.3061
],
[
-2.40029,
3.9801,
-10.8616
],
[
-4.08768,
6.69254,
-7.00576
],
[
-4.98593,
6.10665,
-5.46247
],
[
-4.5677,
4.17029,
-3.38738
],
[
-3.83556,
3.09893,
-2.88471
],
[
-3.42328,
3.33536,
-1.59354
],
[
-3.42669,
4.52816,
-0.995332
],
[
-4.2003,
5.57002,
-1.47176
],
[
-4.70194,
5.45602,
-2.80319
],
[
-5.11043,
6.45602,
-3.48136
],
[
-3.62881,
2.00207,
-3.46489
],
[
-4.21576,
7.00734,
-0.947551
],
[
-4.7042,
4.04797,
-4.42792
],
[
-2.7854,
2.65851,
-1.28352
],
[
-2.94191,
4.58062,
0.0789621
],
[
-3.26087,
7.21916,
-0.442746
],
[
-5.0715,
7.11452,
-0.226692
],
[
-4.04223,
7.61282,
-1.86201
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_1387"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1000205992281332458649814
|
10002059922813324586498149965339003271777004127395651108871690536745354059146533172219535591908141453175519116389991511558994456717347271603199775937427466
| 2025-04-16T16:22:12
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.412147
|
[
[
-0.22499465308822797,
-1.4711272248276248,
-0.7334300985019033
],
[
-1.5439008639936005,
-3.1446217133281484,
1.8007768062695446
],
[
1.621492255102932,
1.7718312669158989,
-1.6177369237051407
],
[
-1.5085157552107165,
-0.7160497656585455,
0.8260428152024002
],
[
0.7724838104747775,
0.889397771001167,
-2.006960111085695
],
[
-0.06813498097172908,
0.5745917223244205,
1.8472110887263
],
[
0.43422645440859026,
0.13488491246487325,
0.44478561370838465
],
[
0.5337470728604516,
-1.5952266173703427,
1.4728574525732587
],
[
0.044519323628505025,
0.6828632169434216,
-1.1237807525838732
],
[
-0.9529261832155361,
0.6101632967540771,
-1.6528314929918908
],
[
0.2523977312661298,
1.3917882603310996,
0.06970476153293056
],
[
-0.39004016709804173,
-0.5409715325702905,
-0.3807355313240915
],
[
-0.06904302530740751,
1.6790450937997996,
-0.15285456348024004
],
[
0.012216231802147818,
0.6358565283151785,
0.13592565095848747
],
[
0.9701547416952417,
-1.0156523595077442,
1.0270224275504798
],
[
0.2655227445937223,
-0.485599908299623,
1.2715179181628042
],
[
1.1969316594537842,
-0.4085306210012547,
0.11740180669527106
],
[
1.493065124990935,
2.1425076270581696,
3.2815048437007612
],
[
1.5657260174867689,
-3.8911824624911513,
-0.6999139825971348
],
[
-2.198564404170466,
0.950372037495791,
-0.690859557702691
],
[
-2.954522154648728,
6.501146456776936,
-0.8482148815267736
],
[
1.8657752616061436,
-5.358979324139211,
-0.6365373447464179
],
[
-1.8375972668915384,
-0.5856278867671214,
-1.5570662059378206
],
[
0.24063044803166483,
1.0506992282802037,
1.5450543491573563
],
[
1.0009302462334928,
0.9197613165523624,
0.4661814625729374
],
[
-0.005160154907754991,
-0.8330938184966368,
-0.780332713280785
],
[
-0.39409297624859113,
0.6178907800691628,
-0.48228689076161774
],
[
-0.3270897983886676,
0.39353011017996153,
-0.7689192811341489
],
[
0.6698192944901231,
-0.5787069757845867,
-0.5763089408388838
],
[
-0.3099297551931248,
-0.42351205161683164,
0.5275373331818868
],
[
-0.4248082046824204,
0.2608372531672632,
0.4094920031847309
],
[
-1.4365877160708025,
-0.7781211439818546,
-1.2124429994190262
],
[
0.5194846190875465,
-2.02483913112391,
0.25546270612982375
],
[
-0.47532695208557246,
2.554739807968379,
-2.6247945178197876
],
[
-0.8536397309247379,
-2.068424391954396,
1.6774449583658675
],
[
1.3386802422840431,
1.7701834309676758,
0.46599933333655486
],
[
-0.6136974712219754,
-2.3859406971249295,
2.8410382947408754
],
[
0.8876675432555332,
2.8756818773470596,
-0.7786024855351512
],
[
0.7807186538055002,
0.695681646056437,
1.9550923064101957
],
[
-1.964415588748823,
-1.5271970111710922,
0.772375400215026
],
[
-0.7866638724502715,
-1.0132499881516512,
0.699120419495754
],
[
0.3168307186878652,
0.39845974151138097,
-0.6972470902072484
],
[
-0.5714478247916274,
-0.7813084056185483,
-1.9279507137788146
],
[
2.575086245518537,
1.1607703332110795,
-0.7881209063413315
],
[
0.575068727467327,
1.000149692363282,
-0.9622581383749437
],
[
2.9351904371298434,
-0.44874475639450884,
0.5648131168948367
],
[
-4.163214159080353,
0.9235513392332741,
-0.7102649941982065
],
[
1.4403603931101543,
-0.7378532370997638,
-0.14890539453801302
],
[
2.3249707670406954,
1.1869362335046973,
0.24883970654108611
],
[
0.643497283422463,
-0.31447604784606303,
1.3257100388073757
],
[
-1.214103844598419,
-0.6153019430662974,
-0.07359018524242372
],
[
-0.020112228024991238,
-0.2188365166933047,
0.31324407365424717
],
[
0.6087626361980878,
0.07474757317553053,
-0.3385526656137504
],
[
-2.2740743182925693,
0.7878043483828573,
-0.3404663235188836
],
[
-0.3313650653922271,
0.30482666744610304,
-0.4174900785081562
],
[
0.33780116569315316,
-0.5267177516181655,
0.8984868871787313
],
[
-1.3276831055348528,
-0.08276559598675023,
-1.0554519340677087
],
[
0.5891533884142396,
0.10197979678406409,
0.33134771975066685
],
[
0.05122731686088779,
-0.690131040757161,
-0.41348366894878047
],
[
0.3775283221996035,
0.22012052780980126,
-0.3935812798225642
]
] |
[] | null | null | null | null | null | null | 7.191215
| 2.028754
| null |
CO_1001031570785333583515340
|
10010315707853335835153401731374013563955757495827788303176973414249177659099058117592731970138800093348699400967038826091503068411653502929165102215785306
|
13315670131248981380433497130987287534826866356077674492267984823435013723170961810486308476693941004330208073109563492211495675504833954374673861764925799
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.161892,
-1.84052,
-5.0687
],
[
0.458637,
-1.24297,
-3.91397
],
[
0.309221,
-1.84534,
-2.65996
],
[
0.0880036,
-3.14121,
-2.76875
],
[
-0.319671,
-3.90173,
-3.86785
],
[
-0.215251,
-3.19029,
-5.12956
],
[
-0.12496,
-4.00422,
-1.6957
],
[
-0.572896,
-5.20615,
-2.227
],
[
-0.694591,
-5.19113,
-3.51917
],
[
-0.511989,
-3.75218,
-6.30628
],
[
0.737543,
-0.229838,
-3.96264
],
[
0.165618,
-3.72797,
-0.748779
],
[
-0.641332,
-6.20909,
-1.69015
],
[
-0.779686,
-4.74474,
-6.30536
],
[
-0.927725,
-3.12012,
-7.09536
],
[
-1.21418,
-0.148525,
-6.88499
],
[
-1.49683,
1.14765,
-6.40188
],
[
-2.58546,
1.76826,
-7.08805
],
[
-3.44198,
1.15468,
-7.91765
],
[
-3.04556,
-0.123028,
-8.36765
],
[
-1.91069,
-0.880288,
-7.80149
],
[
-1.65866,
-1.93583,
-8.25524
],
[
-0.771079,
1.66463,
-5.51697
],
[
-3.92908,
-0.92599,
-9.35017
],
[
-0.687695,
-0.835205,
-6.28564
],
[
-2.81863,
2.66114,
-6.58234
],
[
-4.43519,
1.52417,
-8.04727
],
[
-4.39093,
-1.73092,
-8.72885
],
[
-3.31191,
-1.39306,
-10.0857
],
[
-4.59381,
-0.240467,
-9.90783
],
[
-4.77952,
3.89739,
-5.58694
],
[
-4.28433,
5.01077,
-6.24068
],
[
-4.74245,
5.41893,
-7.46806
],
[
-5.39679,
4.36299,
-8.02978
],
[
-6.04088,
3.28189,
-7.48054
],
[
-5.85121,
3.11367,
-6.08078
],
[
-5.72319,
4.27858,
-9.43062
],
[
-6.39232,
3.01246,
-9.52363
],
[
-6.68283,
2.42501,
-8.42768
],
[
-6.5913,
2.35479,
-5.21746
],
[
-3.43266,
5.65591,
-5.9061
],
[
-5.32546,
4.84326,
-10.1462
],
[
-6.65008,
2.67783,
-10.4681
],
[
-7.59897,
1.96067,
-5.35333
],
[
-6.32461,
2.06161,
-4.25434
],
[
-3.01997,
3.61034,
-3.19925
],
[
-1.71238,
3.90902,
-3.72775
],
[
-0.676723,
3.51846,
-2.98702
],
[
-0.789882,
2.59482,
-1.94472
],
[
-1.98256,
2.29558,
-1.4215
],
[
-3.17653,
2.92598,
-2.00266
],
[
-4.31233,
2.82748,
-1.52808
],
[
-1.6323,
4.56907,
-4.75627
],
[
-1.99108,
1.61588,
-0.0385591
],
[
-3.83,
3.7633,
-3.79713
],
[
0.133827,
3.69348,
-3.59787
],
[
0.189534,
2.3987,
-1.38127
],
[
-3.05275,
1.26803,
0.0593773
],
[
-1.85338,
2.40959,
0.745752
],
[
-1.35934,
0.742119,
0.140419
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_5843"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1000241622273065962120190
|
10002416222730659621201903693381252489265488428248456763555262396968620260142735282920877895438554321691299097458842930789534272791664941458852706867279190
| 2025-04-17T17:35:57
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.300652
|
[
[
0.5046410863223735,
3.0839856868439486,
-1.060946166031914
],
[
0.26066379675166085,
-0.7713476709525822,
-0.08067718074289766
],
[
0.37142135544728305,
0.5688980154822725,
2.3952986707466777
],
[
0.9909695115675266,
-0.2051009367827918,
-0.6784183962936108
],
[
-0.2950341855032711,
-0.4235228926428068,
1.512648354312443
],
[
-0.9734200587189564,
-1.9381716330681844,
-0.3162171166176719
],
[
-0.4573004940940959,
-0.7871972509282489,
-1.8591752449924737
],
[
-1.4012806626749397,
-2.269599142770028,
1.472510539742054
],
[
0.47079106681757044,
2.7124984179587366,
-0.6706518852850146
],
[
-0.7116916732165358,
-0.29400428803563194,
-1.7814060610571496
],
[
-0.5609103475437832,
-0.592691899292528,
-0.8101715531747832
],
[
-0.021279112696852297,
0.9698078288640369,
0.3827931580541746
],
[
0.42804706960275574,
-0.267030948127385,
-0.804672984800188
],
[
0.7251518910672802,
-0.3441223511187426,
1.6726965889887526
],
[
0.691301871562477,
0.7705064073369106,
0.695317387583672
],
[
0.3198579667811656,
-0.13092230065043703,
-1.3789047850622336
],
[
-1.543710061936438,
0.5696829057628732,
0.7260061639141218
],
[
2.362918694364105,
0.7334300985019033,
0.9419767469806363
],
[
-0.0031129052077352544,
0.518790793425137,
-2.5660274842137034
],
[
1.1845425349693843,
1.1143533963958843,
1.2528843627167194
],
[
-4.552710540315481,
-1.0778841850154854,
-0.8517360467635018
],
[
1.5246038377578366,
0.4262340164186719,
0.16433824547519515
],
[
0.011085079151900845,
-1.7561074428415435,
2.3006868688563635
],
[
0.3748826782206284,
-1.1072113284834568,
0.26238014798404635
],
[
2.3001881816615066,
0.8840379677590536,
-0.4317837544358698
],
[
-0.6659338707806299,
-0.42826779289160966,
-0.1449783412887753
],
[
-0.9581992582498482,
-0.7846604508500641,
0.03356229867542264
],
[
0.053800976427388,
0.530113160953582,
-0.15737743951707192
],
[
0.25910398993435657,
-0.14871459248085042,
0.00710893773704765
],
[
-0.5670073405522067,
0.38315871745005664,
-0.1878858211752953
],
[
0.5820156569122019,
-1.0772077049946363,
-0.5589546264578664
],
[
1.1511044744516372,
0.11348559447200847,
0.43145115175895227
],
[
0.26430768240242775,
-1.816145044691915,
-1.347153588186219
],
[
-1.0579193515796523,
1.001108039059485,
1.167478760084501
],
[
1.5400371223360578,
-0.6093263695487955,
-0.05173337595340772
],
[
-2.058910307558606,
1.31139988452018,
1.112341301974897
],
[
0.5258244510778133,
0.5559971945718462,
0.05716429632591801
],
[
-1.233318479036772,
-0.2532363930355673,
-1.7332849149586613
],
[
1.4229193505213356,
-0.20503025329343383,
0.6677638359652349
],
[
-1.540639883380276,
1.617160181123263,
-2.09136400291781
],
[
-0.15217287976692273,
0.34473855503517004,
0.19387657212916223
],
[
-0.18147270384943653,
0.7423327490326952,
1.2951253363262873
],
[
-0.2819612091003592,
-0.025824754888231983,
-0.19517662796410204
],
[
0.13980413641135653,
-0.8133804968634271,
-0.16922017629232394
],
[
0.9152514497467007,
-0.794881370139434,
1.1749850864696938
],
[
-0.593932112664085,
0.6257049915920496,
1.0289304481221058
],
[
0.04094169832849828,
0.9364174688605802,
0.23363711899561618
],
[
0.6056707755899756,
1.9521825750384658,
0.9109974311540524
],
[
-0.36221125341983607,
-1.78582486324462,
-0.1626747984495684
],
[
-1.0462370619888326,
-0.0702259980618157,
0.7029321242286161
],
[
0.4855868990684528,
2.106580466976528,
-1.4529706745244468
],
[
0.44809863124639,
-0.7860827934580037,
0.29070774885710887
],
[
-0.3511490705147947,
-1.2177897934299695,
-0.9616640501515056
],
[
2.331791940584259,
-0.40547605352249694,
1.0855986590994011
],
[
0.013879201822631668,
-0.752349857033732,
-0.01787711201764296
],
[
-0.22545517987165223,
-0.9873919729957276,
0.0009809133758729787
],
[
0.4813155348342444,
0.37381678854675177,
-0.8014770503427143
],
[
-1.1729252915344157,
-0.6485925656307827,
-0.17987213477446565
],
[
0.1717613127808987,
-0.4710122237474635,
-0.009480867492202298
],
[
-0.9844041862369768,
1.0999088133865966,
-0.6602228182969219
]
] |
[] | null | null | null | null | null | null | 4.755467
| 1.664861
| null |
CO_1047942937313650669659873
|
10479429373136506696598731835030933722242333275168017426909140419325691823660670828192887746090517286275824467774139058098291899002385226991908795524180216
|
8650908013804079365894176165339070172440443046065417618465469284204571089243795293087170673085280364562439097030712973955077330185987436202473972837492537
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.22311,
-3.38417,
-6.6952
],
[
-5.29371,
-4.12328,
-5.61518
],
[
-5.83796,
-5.34481,
-5.65466
],
[
-6.27706,
-5.68008,
-6.83424
],
[
-6.07255,
-5.04803,
-8.11435
],
[
-5.61151,
-3.68783,
-7.94404
],
[
-6.98028,
-6.82285,
-7.0462
],
[
-7.17095,
-6.82912,
-8.43855
],
[
-6.63722,
-5.88671,
-9.10194
],
[
-5.67348,
-2.79574,
-8.95801
],
[
-4.83897,
-3.69076,
-4.6767
],
[
-6.96226,
-7.74097,
-6.58022
],
[
-7.9427,
-7.53481,
-8.7409
],
[
-6.13645,
-3.01559,
-9.88173
],
[
-5.59276,
-1.80284,
-8.8457
],
[
-3.99719,
-0.570256,
-6.30382
],
[
-3.14376,
-0.659741,
-5.25879
],
[
-2.08925,
0.204796,
-5.26476
],
[
-1.68256,
0.942935,
-6.31021
],
[
-2.35243,
0.813457,
-7.52884
],
[
-3.51012,
-0.00804915,
-7.52189
],
[
-4.3446,
-0.145404,
-8.46927
],
[
-3.44391,
-1.27774,
-4.27325
],
[
-2.17348,
1.70271,
-8.73663
],
[
-4.90916,
-1.18296,
-6.27184
],
[
-1.43435,
0.244895,
-4.46444
],
[
-0.795767,
1.62047,
-6.17618
],
[
-2.45318,
1.06938,
-9.5936
],
[
-1.16429,
2.10347,
-8.83899
],
[
-2.82391,
2.55967,
-8.64293
],
[
-0.226879,
4.79804,
-4.59511
],
[
-0.449739,
4.26235,
-5.81535
],
[
-1.17821,
4.7863,
-6.7728
],
[
-1.9423,
5.76701,
-6.38935
],
[
-1.9486,
6.39046,
-5.11486
],
[
-0.832136,
5.93546,
-4.2706
],
[
-2.99371,
6.3036,
-7.09768
],
[
-3.50081,
7.291,
-6.22131
],
[
-2.96699,
7.33747,
-5.04668
],
[
-0.480864,
6.49824,
-3.07452
],
[
0.127279,
3.35271,
-6.05957
],
[
-3.15754,
6.02286,
-8.09521
],
[
-4.30432,
7.94886,
-6.51817
],
[
-0.846098,
7.42263,
-2.80894
],
[
0.0722328,
5.95806,
-2.45976
],
[
0.87956,
2.91512,
-2.49799
],
[
0.602072,
1.5693,
-2.65836
],
[
0.373442,
0.872524,
-1.46808
],
[
0.562261,
1.4845,
-0.198641
],
[
0.934278,
2.77351,
-0.0690558
],
[
0.757251,
3.54476,
-1.25034
],
[
0.516066,
4.77046,
-1.22612
],
[
0.525328,
1.09417,
-3.7708
],
[
1.07127,
3.4951,
1.2202
],
[
0.676265,
3.61214,
-3.27542
],
[
0.315255,
-0.114854,
-1.55397
],
[
0.289863,
0.847365,
0.682414
],
[
2.17442,
3.7951,
1.39014
],
[
0.745331,
2.92715,
2.09506
],
[
0.599563,
4.43482,
1.34852
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_11941"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1000357581208563695910852
|
10003575812085636959108521568693017366019154150555547967030478075906199088842901461147885786747458255329976150034927429916762244317945929583965826948146730
| 2025-04-16T16:26:45
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.006849
|
[
[
1.5955084840456966,
0.9628131989048713,
0.8038490668260766
],
[
0.16206596643080406,
1.664179878982676,
0.5609493752372938
],
[
-1.3846722108810123,
-1.087853592502232,
-0.82821535680782
],
[
-0.2772856914177973,
-0.3604012357230253,
-2.7824837452439044
],
[
-0.9626744337723895,
-1.85673818235326,
1.4314273877066321
],
[
0.6344515313487994,
2.864944925221273,
-1.0090740249460242
],
[
-0.5594576500631133,
-0.10713578873784463,
0.0008662023118247397
],
[
0.9523581134544383,
1.6831430016184052,
-1.0877018181385798
],
[
-0.013189582478300535,
-0.4901011022845046,
0.8847014385487327
],
[
-0.759066956727934,
-3.640442540917141,
0.12081803080055979
],
[
-0.06649711876740368,
-1.447081829214746,
0.4506397677349647
],
[
0.5360497067775731,
0.05753419213219007,
0.952557588332381
],
[
-0.4652317886975144,
-0.3478135036427611,
-0.1894833547629931
],
[
0.039699446844057996,
0.6061824720160026,
-0.3932122512983702
],
[
0.6765233849531548,
1.6117960414707595,
0.9820408425743943
],
[
0.3445286727722912,
-0.41151190314442043,
-0.06739605664126297
],
[
-0.795167573225178,
0.5468733871111613,
-3.1295570236330827
],
[
0.7194798662770825,
-0.4359870370269543,
1.2630012081567277
],
[
-0.3501976620752157,
1.5582847372574273,
-1.327049989617904
],
[
-0.48483670007097257,
-0.09439801685808437,
0.4039747882454584
],
[
-1.1156152918193916,
-2.534011766303895,
-0.03535913368464761
],
[
0.9365041970683814,
3.6716256680320583,
-1.6210889689366565
],
[
0.34202829854138295,
-0.8195121811549709,
3.3040498413186796
],
[
2.3952986707466777,
-0.23509848929706614,
-0.26042009048773956
],
[
-0.4728465253424586,
-0.7357110503670746,
0.08255571372387135
],
[
-0.04391526166116976,
-0.2703049379718798,
0.5079454310395988
],
[
-0.038317996586096796,
-0.567102741580788,
0.35841732796957315
],
[
-1.1021507375582573,
1.0778668393739252,
0.2222605463372955
],
[
0.3854513776232809,
-0.4514420036571258,
-0.1575131691622808
],
[
-0.8520179134388556,
-0.42901105363246594,
0.6247813361789669
],
[
-1.649635558534417,
-0.08851784436916392,
-0.16852851883510944
],
[
2.5699736176686576,
0.13769794188490472,
-1.4318350102832975
],
[
-0.8545677227482106,
0.8003539200516889,
1.457818781340533
],
[
-2.4661209252371266,
-1.1278960060440395,
-1.9583966511274211
],
[
-0.5869981924503801,
-1.1110577244994393,
-0.8842808067408969
],
[
2.43784319308355,
2.2862856499509765,
2.3181886211906426
],
[
3.857523245043511,
-0.781724701015994,
-0.6910156684767331
],
[
-2.6982446370066118,
0.08708986442771739,
1.3408831387621936
],
[
2.2028270955838947,
0.45922152389689214,
0.1316243654925876
],
[
-2.6669964637358445,
-2.074833606510904,
-1.073755922324149
],
[
-0.7856664980605579,
0.5186563647030452,
1.8367516668654766
],
[
-1.8060238628415164,
0.450435956446632,
-0.022257580337265284
],
[
0.38147142016728447,
-0.12402784177128169,
-0.9163008610610951
],
[
1.2403000997647673,
0.06383933283933632,
-0.9036168606701716
],
[
0.6894849156090421,
0.6742944700126644,
0.8090917869876584
],
[
-1.917187743190687,
-0.9158932384844294,
-0.5834640179824818
],
[
0.8541340817092046,
-0.008305787004704024,
2.026031643981176
],
[
1.9256133885785727,
-0.09514821585556463,
-2.1503912211472973
],
[
-0.018202039248170102,
0.26034680515214753,
-0.23814264939088778
],
[
2.186756358678335,
1.2098454895953807,
1.1786233347869537
],
[
0.6189835554874578,
0.18785503266152584,
-3.1140066559743294
],
[
-0.04252708996710397,
0.27225285351909445,
1.7084459562444017
],
[
0.49461096909016633,
0.33572922880878275,
-0.4476042804619232
],
[
1.5001074554643914,
-3.3966105210944955,
4.012944529833627
],
[
0.284720033390515,
0.010682486811287738,
0.5125723809257919
],
[
-1.4601647793615549,
0.48105101380045073,
2.0583595834390684
],
[
-1.4949037629963204,
-1.1622663947956497,
-1.2148540435958992
],
[
-1.2442722516820617,
-0.8151670979441316,
-1.3023541324465162
],
[
-0.04481246497087304,
2.075796289617497,
-2.5883079607978283
],
[
-1.4848476273017728,
1.40643231821833,
0.231504906006824
]
] |
[] | null | null | null | null | null | null | 5.467267
| 2.068888
| null |
CO_1018723965417111206139107
|
10187239654171112061391075039807831065884601171850725631355747592924143077723768483832843250408961225369501271327819434745411293150954981379625877034853073
|
9231236844919274691231034730177377815352634523374571311499111564279884891199761471517302642734690689072199823404400366707883779725596720548456153290226916
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.00434,
-1.55865,
-4.28776
],
[
-0.506352,
-1.98113,
-3.08384
],
[
0.310943,
-1.34102,
-2.183
],
[
0.650074,
-0.120507,
-2.5857
],
[
0.355121,
0.462694,
-3.88414
],
[
-0.548667,
-0.356728,
-4.69661
],
[
1.51747,
0.746758,
-2.01902
],
[
1.64187,
1.79396,
-2.86237
],
[
0.987452,
1.68372,
-4.02412
],
[
-0.941686,
0.215946,
-5.89276
],
[
-1.0115,
-2.8435,
-2.7466
],
[
1.96578,
0.586114,
-1.14979
],
[
2.32369,
2.62608,
-2.61018
],
[
-0.818196,
1.19828,
-6.00489
],
[
-1.42345,
-0.448783,
-6.5891
],
[
-2.13409,
-3.47164,
-5.91055
],
[
-2.40475,
-4.59708,
-5.16334
],
[
-2.93228,
-5.67015,
-5.94436
],
[
-3.02107,
-5.70359,
-7.29112
],
[
-2.80239,
-4.5732,
-8.01998
],
[
-2.29688,
-3.38884,
-7.27416
],
[
-2.09685,
-2.36227,
-7.84278
],
[
-2.30159,
-4.61234,
-3.9856
],
[
-3.33166,
-4.44725,
-9.43777
],
[
-1.69541,
-2.62233,
-5.40296
],
[
-3.02062,
-6.54407,
-5.4572
],
[
-3.456,
-6.54934,
-7.80829
],
[
-4.35007,
-4.15758,
-9.50734
],
[
-3.38262,
-5.43731,
-9.89063
],
[
-2.6537,
-3.8103,
-10.0847
],
[
-4.55105,
3.07478,
-5.72591
],
[
-5.92652,
3.10994,
-5.62832
],
[
-6.75988,
2.82148,
-6.60496
],
[
-6.11585,
2.38316,
-7.6454
],
[
-4.78019,
2.1305,
-7.88466
],
[
-3.97258,
2.60169,
-6.87338
],
[
-6.82862,
1.91084,
-8.74821
],
[
-5.8158,
1.36974,
-9.60056
],
[
-4.65022,
1.4215,
-9.07731
],
[
-2.61925,
2.88948,
-6.9111
],
[
-6.28337,
3.58503,
-4.77457
],
[
-7.72864,
2.10999,
-9.07002
],
[
-6.19412,
0.726271,
-10.3697
],
[
-2.19711,
2.44713,
-7.68636
],
[
-2.23235,
3.57047,
-6.28563
],
[
-3.48821,
5.02971,
-3.9501
],
[
-4.30969,
5.30014,
-2.89351
],
[
-3.53699,
5.84069,
-1.78385
],
[
-2.16891,
6.16035,
-1.84097
],
[
-1.47694,
5.80656,
-2.9737
],
[
-2.131,
5.08999,
-4.00464
],
[
-1.59526,
4.72081,
-5.09947
],
[
-5.50045,
5.04624,
-2.76231
],
[
-0.0335005,
6.29835,
-3.24862
],
[
-3.93334,
4.46137,
-4.744
],
[
-4.02984,
6.03295,
-0.978026
],
[
-1.61245,
6.77524,
-1.01725
],
[
0.490237,
6.78545,
-2.31116
],
[
0.0285906,
6.99963,
-3.97917
],
[
0.700762,
5.41411,
-3.51528
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_2684"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1000412770781517839496359
|
10004127707815178394963596959243546172958059178912595411152741704835831639306144169919602512937610180363514725706746139703981291440077069198108939583384212
| 2025-04-16T17:11:48
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.257081
|
[
[
-0.6202194324486245,
0.6123575204114471,
1.966137143673677
],
[
0.9251905023607166,
-0.7579134715641783,
2.351661372991511
],
[
-0.8600749639435858,
0.1577694510163333,
-3.7307612965212966
],
[
0.27990314872923705,
0.47701381572730556,
3.7244648286349307
],
[
-0.8914315474741048,
0.2860309302514299,
-0.7948640244978737
],
[
3.074653731684541,
-1.4492023338954854,
-1.5413033541699552
],
[
-0.2748690099074172,
0.1654540038685574,
1.0486307605241454
],
[
-0.24479860569858986,
-1.6913995270010784,
-1.7604958901562835
],
[
-0.42084342466278907,
0.2101242345786365,
-0.40543529126483036
],
[
-3.9389566957584354,
2.4811856149321927,
1.633681904709389
],
[
0.5789194598936996,
-0.4127967815429951,
-1.3426437213805573
],
[
0.7355159118995219,
-0.26262168604277264,
-0.6243693771919114
],
[
0.18604284675952007,
0.8998181651684796,
0.14616391588941754
],
[
0.11184816590872207,
-0.288740319463139,
-0.8321354718004336
],
[
1.7533798407061962,
-0.49118520488201944,
0.21695104545570687
],
[
-2.0444743973700987,
0.25181621863282283,
-0.6796412640236076
],
[
1.97658789271372,
-1.1539014591532253,
-1.2791369912181385
],
[
-1.4089127449614438,
0.15884054438267795,
1.5975075692355138
],
[
1.9334709642053598,
1.2798524989324982,
0.793411327017204
],
[
0.11102815070396187,
-1.7914361782893569,
-1.797650254378312
],
[
-0.8510552303322626,
-0.15256228941995006,
-0.631142850221184
],
[
1.414164137943806,
0.5350783508502,
1.6430181962791865
],
[
-1.3287021619765165,
1.6210542776535357,
2.557406700358265
],
[
-1.2063937069248936,
0.06977848050956156,
-2.4909512111306062
],
[
0.8627852204373729,
-0.12657331467024652,
-0.1843650895796061
],
[
-0.4504576384985823,
0.35794119010874464,
-0.8956205199109022
],
[
-0.3953063038757298,
-0.5826314271875904,
-0.10478502066539346
],
[
0.08057527509873127,
0.07055513161042119,
0.1094223779365229
],
[
-0.048357914105785535,
-0.3644787624127981,
1.2334572441692537
],
[
0.8447674352666763,
0.09108066290968897,
0.34440725328136945
],
[
0.7846647872604542,
-1.4425849716402548,
-0.356721357866021
],
[
-1.8345054062834258,
0.1735899770423867,
-0.4803398424964811
],
[
2.3604859681352814,
0.9101691767695511,
2.7895564305900913
],
[
-2.1514493052824717,
-0.9699639396380791,
-2.659147560929837
],
[
1.2678016144585236,
0.7173073246716628,
1.1123282927437268
],
[
-2.021031762801438,
0.4416287069444215,
1.4234353833577529
],
[
0.157017517454697,
-0.16897039905385652,
-0.8125305604269755
],
[
-2.7889233146731423,
-1.154322090961061,
1.3432161275520451
],
[
2.4457397964038474,
1.1410483387570896,
-0.6511380385297475
],
[
0.5933033331575264,
1.129951464568928,
-0.24314339785270422
],
[
-0.5310021250835442,
-0.16186128786039328,
-0.228726567869913
],
[
0.06412466864300223,
0.23737293654665229,
0.513595773777846
],
[
0.8515495811167292,
0.6185499144484516,
-0.07332132779824004
],
[
0.9735458146202681,
-0.5920371013236291,
-1.023522944365702
],
[
-0.49902543486724665,
-0.8440649367834869,
-0.2566109876011114
],
[
2.002762465828118,
2.067370644229612,
1.4957753814847223
],
[
-1.8264830470618163,
-2.75508196798912,
-2.8570656675425345
],
[
1.7217066992172028,
0.17710203581729572,
0.39614149651685515
],
[
0.8025264616571085,
-0.07276539998623444,
-2.983849298116699
],
[
1.8048963961401008,
0.919366703206867,
0.2407249817781681
],
[
-0.6121797275854547,
1.228201514776502,
3.999610067884195
],
[
-0.19993800657238717,
-1.403735070955713,
-3.082719455010052
],
[
-1.4582264039171986,
0.9697124278354557,
1.8113316291589492
],
[
-0.3154569438762944,
2.1089654926910604,
-0.034109206753816915
],
[
-0.42880203865166505,
-0.6789994752858787,
0.2962154236935232
],
[
-0.5508672210804059,
-0.4030784522178331,
-0.7617772132217211
],
[
-0.7656496277000442,
-0.19317233908181658,
0.09729213715240995
],
[
0.9427789829027972,
0.20672015242243993,
1.037932836091869
],
[
-1.6483606538797395,
-0.9172115072430074,
-0.48756430220631986
],
[
0.9750245305632783,
-1.4895222777022568,
0.16413269962270635
]
] |
[] | null | null | null | null | null | null | 4.933617
| 2.03014
| null |
CO_1789004052553804295790754
|
1789004052553804295790754038301114755147763594729954398553350120360211253656968924608994503603302493166584489741050763267076097943992370231197388942250109
|
3806899880411753102723969443127151185915817128889048547574404692056497521978338839580285663049185160534605538931551528889695959626131481549909092656455741
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.94059,
-0.839568,
-7.77886
],
[
-7.37103,
-0.348113,
-6.57536
],
[
-8.49046,
0.255996,
-6.15795
],
[
-9.19767,
0.496738,
-7.35611
],
[
-8.84785,
0.199423,
-8.65869
],
[
-7.73712,
-0.639226,
-8.84047
],
[
-10.3695,
1.21151,
-7.39552
],
[
-10.6714,
1.37286,
-8.70239
],
[
-9.79438,
0.746035,
-9.49727
],
[
-7.23852,
-1.27264,
-10.0138
],
[
-6.77814,
-0.484306,
-5.63119
],
[
-10.9474,
1.50832,
-6.58786
],
[
-11.6951,
1.48019,
-9.06667
],
[
-7.61763,
-0.797984,
-10.814
],
[
-6.33628,
-1.66346,
-10.0425
],
[
-3.93461,
-1.32413,
-7.85011
],
[
-3.25441,
-0.618561,
-6.89637
],
[
-1.84169,
-0.664979,
-6.99653
],
[
-1.31076,
-1.44962,
-7.95381
],
[
-2.00313,
-2.00084,
-8.94071
],
[
-3.44957,
-1.8993,
-9.01979
],
[
-4.22479,
-2.27332,
-9.95194
],
[
-3.84204,
-0.0416793,
-6.03317
],
[
-1.30731,
-2.94282,
-9.87098
],
[
-4.99783,
-1.20853,
-7.77418
],
[
-1.33769,
-0.444055,
-6.09287
],
[
-0.206045,
-1.41234,
-7.93216
],
[
-0.486709,
-3.51746,
-9.44167
],
[
-0.987704,
-2.46035,
-10.8638
],
[
-2.13009,
-3.62316,
-10.2398
],
[
1.83047,
2.3796,
-3.00907
],
[
2.72081,
2.11997,
-4.04083
],
[
3.77195,
2.77667,
-4.47958
],
[
4.23519,
3.61014,
-3.40202
],
[
3.4164,
3.91666,
-2.328
],
[
2.24684,
3.21803,
-2.06886
],
[
5.30319,
4.45373,
-3.33123
],
[
5.12217,
5.23826,
-2.22131
],
[
3.95832,
4.90211,
-1.56366
],
[
1.50131,
3.37328,
-0.90378
],
[
2.43416,
1.30003,
-4.68749
],
[
5.95998,
4.51171,
-4.1135
],
[
5.78907,
5.93934,
-1.79155
],
[
1.51728,
4.20516,
-0.276863
],
[
0.565078,
2.99798,
-0.806875
],
[
-0.946009,
1.28952,
-2.37168
],
[
-1.53818,
0.905158,
-3.48805
],
[
-2.95772,
0.677601,
-3.3216
],
[
-3.63989,
0.686883,
-2.09178
],
[
-3.01964,
1.10547,
-1.00334
],
[
-1.60937,
1.58192,
-1.19655
],
[
-1.10423,
2.22717,
-0.191698
],
[
-0.896308,
0.587507,
-4.54257
],
[
-3.69177,
1.38121,
0.275067
],
[
0.0315395,
1.71046,
-2.55091
],
[
-3.39966,
0.425006,
-4.18841
],
[
-4.66812,
0.412357,
-2.17992
],
[
-3.21004,
0.912125,
1.0998
],
[
-4.66443,
0.985122,
0.334406
],
[
-3.9174,
2.5136,
0.403963
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_18591"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1000434061765251186225970
|
1000434061765251186225970769405247984638312638317344743860592433365368210596072538914075270962668666163700672285641311517758945754223772882243652664659765
| 2025-04-17T17:35:57
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.830967
|
[
[
0.5222035484021137,
-1.32967785431428,
-2.362055748696483
],
[
-0.5749342987452352,
0.7034221386026929,
2.4650888595642924
],
[
-0.4286103693124244,
0.39004927355986085,
0.7287597845118093
],
[
0.47489764745695656,
2.655574358768428,
-1.5535233586491421
],
[
-0.028828933278257283,
1.664175542572286,
-2.656641115724383
],
[
0.681215380995199,
-1.1680121385624782,
-0.40287507457053934
],
[
-0.8869520355411735,
-1.960677602992592,
5.199312693577227
],
[
0.1731645751831219,
-2.745164597427054,
-3.285325221254403
],
[
0.19482884785081928,
1.5948666953079678,
0.7583644582447443
],
[
-0.2256338399797227,
1.9751048403603193,
-0.25881345043822257
],
[
-0.07542188499118478,
1.1141148938244312,
0.09502506180048693
],
[
0.2879116314375987,
-0.08639907425258095,
0.09641618225361798
],
[
0.03637060140812895,
-0.829607344543029,
0.6119455614243915
],
[
0.21780401737943159,
-1.9629108543434726,
-0.14509976077969697
],
[
-0.5010375292882342,
-0.0036670594278913255,
0.721418241721439
],
[
1.7063471336156129,
0.8777154814103472,
1.172231465872006
],
[
-0.3810850460015302,
-1.7925246172972615,
-0.39683618946134275
],
[
1.0664447344065089,
1.6363748155616158,
-0.4338144954215346
],
[
0.1393939119884569,
0.05806453512289432,
1.3339405457277083
],
[
-1.1968145763732525,
-0.9185948221574364,
1.4942923291313222
],
[
-3.1698162576943933,
-0.9452724188770814,
-2.0547430171737586
],
[
3.365848025787415,
1.5208615155912155,
1.4278325034932726
],
[
0.5121821039906866,
0.7983114707579709,
-0.20098178055327445
],
[
0.4842642938994848,
-1.8024636699112777,
-0.8527377575636055
],
[
0.39057397921705805,
0.1914546869263141,
-0.11602889916577827
],
[
-0.7567556499900324,
-0.6584925905512882,
-0.8918348336403802
],
[
-0.8947532378328903,
-0.8795671286469026,
-0.16250567844435607
],
[
0.019762669983448552,
0.47766427728581445,
0.11033259047739635
],
[
0.09407495428402494,
0.10703995406822431,
-0.5111283562659021
],
[
-1.133195099540692,
1.3193355155339885,
0.4708691222045915
],
[
-1.5901573536243632,
-0.23645535210811572,
-0.02506232721345175
],
[
-0.606286545865364,
0.16094847347328578,
0.2612730624114642
],
[
-0.4071906701907264,
-0.9619155619541291,
-2.9046534351630457
],
[
0.3614098847797531,
1.4452171727470204,
0.8839642487824226
],
[
0.39057137737082404,
0.48806298940117676,
1.3300768040701656
],
[
2.7324155508802797,
-1.0084539182602457,
-1.1749417223657932
],
[
-0.8391474474011594,
-1.2034579570908233,
1.2843840477901105
],
[
4.181175570915978,
1.980178440516689,
-1.1011186718854233
],
[
-3.030829968282602,
-0.7455070014382186,
0.07594832521253797
],
[
-4.167494196135341,
0.1960235289132806,
-0.22087549685871058
],
[
0.039803650785731115,
-0.11984277210383545,
-0.39917091281535066
],
[
0.24186892683906577,
-0.21334401929325555,
-0.32469002887880877
],
[
-0.3889690737316971,
-0.4275089210733493,
0.29349909622519005
],
[
1.993781759910305,
0.8458992383784819,
2.4675085765619453
],
[
0.8284581957896634,
-0.12485089246331496,
-0.42050128188301344
],
[
2.0746037767602306,
-2.882464023197112,
-3.0261032809574373
],
[
-1.5973341128199117,
0.9620456542658309,
-1.0256738039191713
],
[
3.0994189714221703,
-2.0953621732974446,
-2.695451988715414
],
[
-3.3216903587854407,
0.8041873068365014,
1.681625257981885
],
[
-0.6873297196451827,
-1.038821800221831,
-1.2536085432518593
],
[
1.0305999661222787,
1.555405360758428,
0.7757751459608326
],
[
0.04014969633485785,
-1.1126925512164918,
-0.1777108678360601
],
[
-0.7518901975323858,
1.3773393409114218,
2.59430087995689
],
[
2.099772302664135,
2.8900874326628365,
-0.7359018524242372
],
[
-0.5908185700040223,
0.3653425753624979,
0.15920827198375498
],
[
0.2492915605037303,
1.0063160679379464,
1.5880108304812839
],
[
1.9714622556326695,
-0.11697640483600624,
-0.633627613374688
],
[
-1.5110135275953906,
-1.6855323637433284,
2.7959526359154285
],
[
-2.031231000038857,
0.6665496410560184,
-1.0432362659989114
],
[
0.07313095938211643,
-0.7715211273681843,
0.5698953898719862
]
] |
[] | null | null | null | null | null | null | 5.627059
| 2.154023
| null |
CO_9835677467322357056350232
|
983567746732235705635023220728352784539906865685126551835551285854994708984874604476237363786412652058311350875836319393861222140495817287893438331541748
|
4799432329967738298868669590792851412636346468515339239640522082711570008569476550047493951922766185224036730119206750357414055174280054966877678442329165
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.55082,
-1.79538,
-7.52953
],
[
-6.7075,
-1.73649,
-6.25003
],
[
-6.71041,
-2.69509,
-5.3438
],
[
-6.63982,
-3.88582,
-5.90302
],
[
-6.44206,
-4.23683,
-7.22209
],
[
-6.32268,
-3.03574,
-8.06581
],
[
-6.62216,
-5.00331,
-5.26888
],
[
-6.50375,
-5.99473,
-6.10154
],
[
-6.38466,
-5.63984,
-7.38327
],
[
-5.87475,
-3.04754,
-9.33892
],
[
-6.83914,
-0.775432,
-5.81337
],
[
-6.92593,
-5.0795,
-4.30148
],
[
-6.58689,
-7.02329,
-5.85518
],
[
-5.52924,
-3.8046,
-9.85266
],
[
-5.589,
-2.16942,
-9.82589
],
[
-4.85033,
0.306791,
-8.33174
],
[
-4.3082,
0.835154,
-7.1318
],
[
-3.00566,
1.24719,
-7.2425
],
[
-2.33847,
1.41494,
-8.48892
],
[
-2.7656,
0.832496,
-9.64761
],
[
-4.10692,
0.128598,
-9.50894
],
[
-4.83897,
-0.511851,
-10.3946
],
[
-4.93136,
0.725799,
-6.0551
],
[
-1.95514,
0.752028,
-10.8771
],
[
-5.70876,
-0.307991,
-8.20079
],
[
-2.50501,
1.59512,
-6.35011
],
[
-1.40109,
2.0421,
-8.405
],
[
-1.22516,
1.5437,
-11.0089
],
[
-2.66343,
0.72803,
-11.7048
],
[
-1.32677,
-0.232329,
-10.9908
],
[
0.931376,
3.35571,
-3.28207
],
[
1.53097,
3.00964,
-4.41851
],
[
2.81671,
3.10857,
-4.65635
],
[
3.53686,
3.34642,
-3.6149
],
[
3.04457,
3.52348,
-2.32084
],
[
1.63076,
3.7226,
-2.21237
],
[
4.8486,
3.77697,
-3.59478
],
[
5.09283,
3.9136,
-2.24271
],
[
4.12295,
3.87551,
-1.43089
],
[
1.08056,
4.29647,
-1.18533
],
[
0.840989,
2.68267,
-5.18767
],
[
5.5053,
3.84838,
-4.3496
],
[
6.10868,
4.28101,
-2.00218
],
[
1.59322,
4.57605,
-0.434852
],
[
0.0486804,
4.48883,
-1.1297
],
[
-1.86696,
3.09018,
-2.87276
],
[
-2.39166,
2.13135,
-3.79227
],
[
-3.8585,
2.05207,
-3.69436
],
[
-4.45415,
2.70209,
-2.71796
],
[
-3.87104,
3.59104,
-1.84518
],
[
-2.53458,
3.94358,
-2.05285
],
[
-1.96462,
4.96357,
-1.57239
],
[
-1.79109,
1.55913,
-4.76767
],
[
-4.68693,
4.347,
-0.925701
],
[
-0.793693,
3.18516,
-3.0304
],
[
-4.28595,
1.46507,
-4.54563
],
[
-5.61146,
2.59253,
-2.57435
],
[
-5.09685,
3.75459,
-0.220017
],
[
-5.40023,
4.89074,
-1.45559
],
[
-4.09725,
5.21432,
-0.555498
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_16244"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1000457428200044475111744
|
10004574282000444751117449313276384275866199058355559122850285607947458636714542373883605444980189754509350170786877398013367705451796071903056833121170010
| 2025-04-16T21:52:07
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.133064
|
[
[
-0.15386494710112386,
1.2157430077258613,
1.0074955715640423
],
[
-2.2972264133650957,
-0.10419266700611136,
-2.0718067920586423
],
[
1.0219661730356706,
0.5628487229881398,
0.3614662581148239
],
[
-0.2907315991142542,
-0.9275018090986182,
1.1300772204702394
],
[
2.6345731232493708,
-1.1780552650258558,
-0.10629495876321211
],
[
-2.197155070793697,
0.7933376080405729,
0.6011825908362641
],
[
-0.12252310736593111,
-0.27176977740164177,
-0.38627095918700216
],
[
-0.3266383780670625,
0.4507525144051063,
0.865794689248074
],
[
-0.20734459551860848,
0.34209681382554585,
0.7625664399127119
],
[
3.9217975198449704,
-2.8412290967980383,
0.013924127034272682
],
[
1.1376659386528432,
-0.5198618867914817,
0.032838031412074926
],
[
0.5450174034642158,
-0.41880921454881237,
-1.4558023505091553
],
[
-0.7211797391499858,
0.3555683063433042,
-1.4120392968526765
],
[
-2.2122024148472033,
1.913159217938322,
0.7197920878251668
],
[
-0.6658037784689281,
0.6053455448107211,
-0.06955255352823947
],
[
0.29480565667571496,
-0.14239644254253397,
-1.3958731589185354
],
[
0.4427865285185673,
-0.17757080178046114,
0.9262789413686214
],
[
0.4329472133435227,
-0.4513205841662041,
-0.161475347335678
],
[
-2.185871730958763,
3.28364703043345,
1.1202379052951947
],
[
2.2545171074334016,
-1.9170576508789854,
0.8501098928672295
],
[
-1.7646284892580102,
0.9928601864975924,
-0.6403924135831806
],
[
0.16330531252028302,
-0.20527179135216012,
-0.036076245870851724
],
[
0.3511555751303798,
-0.13916928593025185,
-1.2546969822597644
],
[
0.6609296531905016,
1.0141389522816135,
1.9766572752799605
],
[
-0.2780866264168412,
0.19960757210066463,
1.1885927422737
],
[
0.1554308248929743,
-0.6928196151989978,
-1.1162397349155602
],
[
0.15741603356954345,
-0.8350148482994331,
0.6630718399231909
],
[
-0.6905950366688973,
-1.5579334880158324,
-0.7254597762049744
],
[
-0.39711025059799443,
0.265860117322069,
-1.013969832276401
],
[
0.30115676333299585,
0.4559301884108371,
-0.31912684798940166
],
[
-0.01406345590010529,
0.8578200305407551,
-0.9397131407570253
],
[
0.6124138937465179,
-2.0340843580755164,
3.968413931538108
],
[
-1.5670616318869075,
1.6505548775371097,
-2.7535121874279183
],
[
-2.139103544901973,
-1.9168234847179224,
-0.7026806124259927
],
[
0.9204247873420415,
-0.22086378855065741,
0.6192437401108613
],
[
0.3718454563834309,
1.5841470888237412,
-0.6185195595757214
],
[
1.8626703917668614,
0.3142973877379926,
1.6695787099182997
],
[
1.7615973383953585,
-1.4774930752802322,
1.9829580795767168
],
[
0.22994553283055866,
1.279908872267569,
-0.8525122642233224
],
[
-1.4863046611928328,
-0.8717962812279162,
0.1618265965772728
],
[
1.4097713542186756,
0.30387742721171906,
-0.08158218959130303
],
[
-0.24787442158825893,
0.4077019329757144,
-0.6785484886053126
],
[
-2.719098434572407,
0.08322482184705753,
-1.6030885294075201
],
[
0.9981939712773652,
0.4136549571591878,
-0.4199440531478908
],
[
0.39328510299292313,
-0.314402762510471,
0.4763460085272364
],
[
-3.038405677234036,
-1.5485841872148647,
-0.8993758513086936
],
[
0.5937499834277026,
-1.2199840170873395,
3.326529792780747
],
[
-0.12254262121268637,
-1.3337887713640562,
0.6211777791448276
],
[
0.5577404315486499,
1.3182600857572537,
-0.41745972363542583
],
[
-0.9708875950511617,
0.23707242330662115,
-1.2257514429061185
],
[
3.094432099473602,
2.4444865738011208,
0.3986609509534797
],
[
-2.808033875262134,
-2.2131954528265267,
0.005828439112967034
],
[
-0.20314478205583603,
1.734425390891247,
-2.443549909156868
],
[
-0.3736537395160856,
-2.9020776073913503,
0.19049677387115002
],
[
1.7573910203170013,
-0.020205590940689213,
0.49602030246693557
],
[
0.6022103200987082,
0.9816592384600691,
-0.3316742514530383
],
[
0.2872750463923379,
-0.11853664529434958,
0.26578639834543794
],
[
-0.17970128020509732,
-0.13920137536713828,
0.06759292967297167
],
[
-0.8347329816240792,
1.0278723639869314,
-0.1622949288993992
],
[
1.2871420047981883,
1.6211279966301668,
-0.17526643329918365
]
] |
[] | null | null | null | null | null | null | 4.842858
| 1.923397
| null |
CO_9085209026611900964115532
|
9085209026611900964115532308930698214999011696752513360026719937901299576083945620765249763774532571028638322906787538732594750725341044323129545420640243
|
9637673125822386325223536923767618254688185737640415916145738326793187796654243810628042408910722569834925791820686082995776320674112426252241523898658512
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.952488,
-2.46944,
-4.91498
],
[
-1.46205,
-1.80632,
-3.81498
],
[
-1.07666,
-1.77882,
-2.5591
],
[
0.118129,
-2.38016,
-2.46669
],
[
0.724083,
-3.12128,
-3.48128
],
[
0.241547,
-3.12509,
-4.81717
],
[
0.843219,
-2.64138,
-1.29056
],
[
1.86629,
-3.54992,
-1.67803
],
[
1.8394,
-3.82766,
-2.97175
],
[
0.624176,
-3.71022,
-5.95492
],
[
-2.45574,
-1.29362,
-4.02049
],
[
0.527741,
-2.36459,
-0.323605
],
[
2.56004,
-3.92665,
-0.857256
],
[
1.50079,
-4.37408,
-6.03002
],
[
0.201044,
-3.56588,
-6.86634
],
[
-1.94692,
-1.38523,
-7.34641
],
[
-2.68925,
-0.213951,
-7.16141
],
[
-2.67742,
0.632418,
-8.27935
],
[
-2.08949,
0.229121,
-9.54001
],
[
-1.6091,
-0.981811,
-9.75467
],
[
-1.2544,
-1.77878,
-8.49811
],
[
-0.451164,
-2.70751,
-8.47457
],
[
-3.20611,
0.084981,
-6.07637
],
[
-0.736321,
-1.34888,
-10.9377
],
[
-1.65733,
-1.97972,
-6.55528
],
[
-2.91415,
1.59265,
-7.94871
],
[
-2.1712,
1.038,
-10.3192
],
[
-1.02022,
-2.20404,
-11.4714
],
[
0.231649,
-1.59311,
-10.4105
],
[
-0.668786,
-0.524312,
-11.6301
],
[
-4.94915,
3.525,
-5.54891
],
[
-4.61668,
4.41154,
-6.57459
],
[
-5.29276,
4.72035,
-7.60096
],
[
-6.51132,
4.21403,
-7.58303
],
[
-7.04854,
3.28417,
-6.65414
],
[
-6.1726,
2.92524,
-5.56435
],
[
-7.58074,
4.34801,
-8.52793
],
[
-8.62498,
3.66045,
-8.01346
],
[
-8.34903,
2.92143,
-6.92252
],
[
-6.48861,
2.24185,
-4.46329
],
[
-3.76792,
4.99608,
-6.3255
],
[
-7.5832,
5.09492,
-9.18991
],
[
-9.53179,
3.56884,
-8.45505
],
[
-7.43959,
1.87605,
-4.26828
],
[
-5.82852,
2.32526,
-3.70982
],
[
-2.6201,
3.74964,
-3.53716
],
[
-1.79452,
4.80713,
-3.73161
],
[
-0.913646,
4.87789,
-2.63157
],
[
-0.932686,
4.02513,
-1.53158
],
[
-1.72694,
2.96267,
-1.34475
],
[
-2.75078,
2.81004,
-2.435
],
[
-3.67556,
2.07687,
-2.41286
],
[
-1.81754,
5.64129,
-4.57501
],
[
-1.74889,
2.24638,
-0.0413655
],
[
-3.54346,
3.69486,
-4.14725
],
[
-0.332379,
5.67142,
-2.5265
],
[
-0.270362,
4.38669,
-0.754344
],
[
-1.68323,
2.94445,
0.80164
],
[
-0.877932,
1.49661,
0.0548826
],
[
-2.66584,
1.51549,
0.0579245
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_5149"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1000445462122241427576795
|
10004454621222414275767952168331026209020923648031337403173985684783167499714528346204280271261990299365896952822770537679907001024198634829763657682727927
| 2025-04-16T15:43:44
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.645921
|
[
[
-0.6692642339601955,
2.5637118410654116,
0.7901633556350494
],
[
1.0095553664993206,
-1.3087546741822438,
0.4397423684247457
],
[
0.08728977294669912,
-0.2879584646698113,
-0.4330217996022318
],
[
-0.2628189927155204,
-0.0789040225344024,
0.12431057572871358
],
[
-0.3387213519779237,
1.0023525888414322,
2.391647413198248
],
[
-0.11929334890741494,
-2.09284705527121,
-0.4203065770564998
],
[
-0.7814471707510302,
3.4232447537102404,
-2.3360936596911976
],
[
0.15607478183589812,
-2.319754065341454,
1.0947051209185255
],
[
0.9590188398135694,
-1.2177377565052887,
-0.5843182908293235
],
[
-1.3175662600948443,
4.170993679320119,
-0.06889385278998947
],
[
-0.07365653232139162,
-0.07906967341130268,
-0.5190119503550301
],
[
0.11816328035976548,
-0.803294006296149,
-0.3264688244208111
],
[
-0.06514329144362717,
0.20145705113202494,
0.4290466121976644
],
[
1.2726063571707094,
-1.7466930958847247,
-0.7691144196017015
],
[
0.1176381410615293,
-1.2925885362481024,
0.10821815677120342
],
[
-0.3624332776318071,
0.014837505154730877,
2.695330569224492
],
[
2.956738060358048,
1.2496233821033949,
-4.8391304465789
],
[
-1.4075988126132561,
-1.3257230480385458,
-1.0792067901844538
],
[
-0.7130793245413549,
-0.709198237242252,
-0.03740461846563859
],
[
0.5685294205991175,
-0.2674502790121037,
-0.6139489830245988
],
[
0.8088099203123045,
3.1179007525046023,
2.96998579409968
],
[
-0.6989773179528821,
-1.7850443093744093,
-2.7584123311686852
],
[
-1.5351846791095813,
-0.20568852039064484,
2.9876610028495607
],
[
-0.9102775870293026,
-1.5049121981765772,
-0.36055864742018445
],
[
-0.4409739089755225,
-0.6554961309717572,
-0.10839725052031288
],
[
0.3218626893044901,
0.44962504770369094,
0.759288113657827
],
[
0.4039817265020824,
0.1599046994923985,
0.06972774450799787
],
[
0.8748664597840782,
-0.06157008928221828,
0.2596967772346776
],
[
-0.3556771502440947,
0.7072902166706257,
-0.23672160770606532
],
[
0.410455553573402,
0.8479633697241501,
0.3699261611447906
],
[
0.7087862782551961,
-0.5788240588651183,
-0.5500866672101952
],
[
-0.014409111172296917,
0.8869260170788331,
0.9476010712565431
],
[
0.8062254197198292,
1.3843296344601979,
1.6488506682538164
],
[
1.4437297839832302,
0.20557794192569828,
0.23789373943449843
],
[
-1.0944796275782425,
-0.7975612717604906,
-0.5389594381493029
],
[
0.8332759477330193,
0.9360532103878152,
-0.21312763241479157
],
[
-1.6478706395056628,
1.10307439297134,
0.8536917678494185
],
[
-1.4945611865755055,
-0.3348008033442711,
0.17048510720310425
],
[
1.59723871179133,
-0.8104881111332575,
-1.7789646620075463
],
[
-0.9912990787571709,
-1.3444953686171128,
-1.4438772219364922
],
[
-1.1267945578049647,
-0.8423477182690233,
-0.6463593142799022
],
[
0.09371373129853301,
0.005670116769625967,
0.19748229736849654
],
[
-0.3948453434512665,
-0.5303256450626949,
0.23279802358513968
],
[
0.33977726790790314,
0.5960179260617036,
0.7186039113782906
],
[
0.9911993413181998,
0.07822450702628012,
0.3774099381959549
],
[
0.4129949554978208,
-0.21087096444780473,
-0.1946267711266425
],
[
-2.2097610157975995,
3.290832462449779,
-0.40174023597146086
],
[
-0.6112560721723721,
-1.3169114621259455,
0.3410955366664812
],
[
2.1054313182231623,
-1.0318271702626653,
-0.7752070761997348
],
[
-1.2791890281428193,
0.6795111717119058,
0.13730029305213626
],
[
-1.514473983086658,
-2.1962530974325647,
-2.161418712769218
],
[
1.3592998736887751,
0.8638172861102071,
1.2827795759457885
],
[
0.9222634253474266,
-1.4287995230102561,
0.020231219126094463
],
[
-0.45551389301339146,
-1.975204577799291,
2.1086489347325865
],
[
-0.07184781554769787,
0.2700248058606819,
-0.029566600049710276
],
[
1.1525311534699665,
0.4261594301599629,
0.9288981332442173
],
[
-0.5187040652173359,
0.41514234592297816,
0.3222017965969928
],
[
0.9563389381925127,
0.9044494514650628,
-0.7283651711663142
],
[
0.30825243165424987,
0.3078686593347296,
0.8008222523738153
],
[
-0.6195386160173852,
0.8788212660598124,
-1.8629262399798747
]
] |
[] | null | null | null | null | null | null | 5.806982
| 1.796476
| null |
CO_5685334993865480730491339
|
568533499386548073049133914633010736871032234983597135635190954233188490356090064575119969924838463562315800098721440062562342809717946189145840594524575
|
7424527266661008602295328058261829720998056413566903882665116235273208375708948055099867310573159247295976451906406964072574079752912593062865757884298384
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.73263,
-2.10229,
-7.41279
],
[
-7.02981,
-2.10953,
-6.0905
],
[
-6.84016,
-3.16073,
-5.24729
],
[
-6.48834,
-4.29408,
-5.90692
],
[
-6.42279,
-4.39353,
-7.3229
],
[
-6.37938,
-3.1901,
-8.03423
],
[
-6.18932,
-5.63414,
-5.40385
],
[
-6.03277,
-6.31747,
-6.61491
],
[
-6.22409,
-5.64866,
-7.71516
],
[
-5.99167,
-3.27726,
-9.3286
],
[
-7.30062,
-1.18011,
-5.57285
],
[
-6.08901,
-5.7446,
-4.39778
],
[
-5.80773,
-7.38756,
-6.66891
],
[
-5.42883,
-4.03396,
-9.54432
],
[
-5.81444,
-2.33212,
-9.76535
],
[
-4.66012,
0.0679448,
-8.21719
],
[
-4.2021,
0.560642,
-6.95746
],
[
-3.00043,
1.34873,
-7.15542
],
[
-2.44448,
1.46802,
-8.41732
],
[
-2.90078,
0.826184,
-9.54057
],
[
-4.08017,
-0.0580586,
-9.47484
],
[
-4.72697,
-0.604376,
-10.3153
],
[
-4.76761,
0.434363,
-5.93092
],
[
-2.267,
0.941795,
-10.9013
],
[
-5.57763,
-0.349849,
-8.09244
],
[
-2.45291,
1.57097,
-6.33518
],
[
-1.61167,
2.14957,
-8.48879
],
[
-1.19954,
0.839106,
-10.9217
],
[
-2.50458,
1.83809,
-11.447
],
[
-2.68556,
0.0764222,
-11.5044
],
[
0.881953,
3.09276,
-2.89338
],
[
1.44385,
2.41862,
-3.95742
],
[
2.68451,
2.41869,
-4.43784
],
[
3.43381,
3.26336,
-3.644
],
[
3.05113,
4.02676,
-2.49499
],
[
1.64662,
3.89018,
-2.12553
],
[
4.8164,
3.59173,
-3.80698
],
[
5.08985,
4.6165,
-2.86303
],
[
4.03836,
4.8683,
-2.02212
],
[
1.06641,
4.66671,
-1.15984
],
[
0.759922,
1.83819,
-4.50452
],
[
5.32447,
3.40695,
-4.66846
],
[
6.01203,
5.21995,
-2.91949
],
[
1.66739,
5.02098,
-0.455265
],
[
0.021405,
4.60096,
-1.05659
],
[
-1.92133,
2.92927,
-2.57236
],
[
-2.37943,
2.46168,
-3.79667
],
[
-3.73518,
2.90783,
-4.08152
],
[
-4.51291,
3.57688,
-3.13826
],
[
-3.94031,
4.09756,
-2.01688
],
[
-2.52584,
3.93048,
-1.724
],
[
-1.91833,
4.4544,
-0.827861
],
[
-1.70607,
2.08333,
-4.7392
],
[
-4.83075,
4.92121,
-1.11335
],
[
-0.872553,
2.81653,
-2.50394
],
[
-4.28171,
2.40559,
-4.8388
],
[
-5.54428,
3.60337,
-3.44618
],
[
-5.73465,
4.26315,
-0.798624
],
[
-5.22926,
5.78441,
-1.66791
],
[
-4.32274,
5.00808,
-0.0673911
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_16070"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1000420355906419354238428
|
10004203559064193542384288704558821694806534815119711656844303619464537454009910968676073794861285932191278493596772201418503061963475922540315793568793398
| 2025-04-16T20:42:26
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.66238
|
[
[
1.3785708814621989,
-0.7522371103635906,
1.2797527614935271
],
[
-1.2561670253819945,
-0.5030192688364914,
-0.5217438889007675
],
[
-3.324157776297384,
-1.0688427693522116,
-0.6105015367645016
],
[
0.7590149198032533,
-2.2017603386279405,
-0.6152065420377161
],
[
-0.6509125451894646,
-0.33459655841489927,
0.40066784168199915
],
[
0.315863265529843,
-1.1527956745037602,
0.9502245995425291
],
[
-0.5736680669113378,
0.8894628171570179,
-0.5134873635180945
],
[
0.48598151241394827,
4.706696473266487,
-0.3263669187766447
],
[
0.3516893872493962,
1.7445769276143757,
-0.9237941782151176
],
[
0.325802318143859,
3.6719075347074113,
-2.0715726258975793
],
[
0.572731402267085,
1.55702284183392,
-0.5403384166533419
],
[
1.31579266824531,
-0.7227321740696269,
0.9622147742710431
],
[
0.06308826655977805,
-2.681575475467224,
0.6075657869304315
],
[
-0.8140309584219358,
-2.3960705517961083,
0.11454758137653401
],
[
1.01753869802742,
-0.774192356168461,
1.9180290068063586
],
[
-0.038576359917136524,
0.7965855794227273,
-0.28741424516585884
],
[
-0.6449239624407925,
-0.6891466755986174,
-0.20156589503281544
],
[
-1.248027583079853,
-0.08293514963300155,
0.0620761483747382
],
[
-2.3270392347967537,
-0.22053595592516892,
-1.8043673540725136
],
[
-0.6501840282439346,
-1.0373257386372605,
-0.33358834299921053
],
[
-0.46625084513917836,
2.9314264329112723,
-0.7409494341182662
],
[
-0.3138498701857385,
-1.1330780164601606,
-0.3212768402607931
],
[
2.51242945179257,
-1.259081093164114,
1.3052985551013663
],
[
1.1734976977059033,
0.36817121585993356,
2.481450135965986
],
[
0.5886633740401629,
-0.03646647944185316,
0.45402216783921107
],
[
1.2406123213128517,
1.060295704473405,
-0.03947451723712561
],
[
0.18666642257361063,
0.00731504732288717,
0.5557413463588325
],
[
0.10784479183661931,
0.428649830646974,
0.24020070976200994
],
[
-0.043944749251822166,
-0.01859561185517189,
-1.0273996952544147
],
[
-0.08927368070015125,
-0.9477138179266847,
-0.26420013942475423
],
[
0.2773104089570206,
0.3102489149978332,
-0.580480567634121
],
[
0.2594374598933521,
0.17675815847336404,
-0.7914816243936275
],
[
-3.049363786289715,
-1.4345192483147444,
-0.6100895777774461
],
[
2.7799859728592304,
0.536400956019168,
1.6953630060975924
],
[
0.1880640476423267,
-0.9156547359129762,
-0.3578123987201599
],
[
-1.1224798294668556,
0.3273985508084398,
0.10391253489491352
],
[
0.1636266405301864,
-0.5319604717797473,
-0.42833674181681164
],
[
0.3569329746930559,
0.9198567175809436,
0.895676893245973
],
[
-1.0270224275504798,
0.020060147736206624,
-0.40216520418968665
],
[
0.7431826854691469,
0.32482098847258856,
-0.37909159814522
],
[
-0.15760206557527698,
0.24525349514850708,
0.44677168966703185
],
[
0.2860283284051959,
0.5460147778539295,
-0.20602502583691343
],
[
0.23237825905938192,
-0.5822238046109248,
0.1577998058890637
],
[
-1.9212986602404634,
0.8807553050937788,
-0.7823838353952831
],
[
1.6870978078941394,
-1.1771576280751135,
1.1357232267980968
],
[
-0.756942115636805,
-0.2561049285085915,
-0.6825770138576778
],
[
2.620171904343984,
3.034515917114152,
-1.5202630909573873
],
[
-0.16194714878611643,
0.9841917021278638,
-1.7883573269124147
],
[
0.8975285404825283,
-0.25004566227056163,
1.3280907281115184
],
[
1.2050103920104647,
-1.7903911033853526,
2.0672795796114203
],
[
-1.9536309361087456,
0.8602267383072378,
-2.106524093641457
],
[
0.411035765283592,
0.05259111792856144,
0.4321016133174611
],
[
-0.4585276982344827,
-2.216087838556696,
1.8936150163103247
],
[
-0.37989643591361494,
1.4832778467405712,
2.935897272023423
],
[
0.5930344757133428,
-0.037496203453076644,
0.9464519225031774
],
[
-1.1032955499012331,
-0.13952660614639273,
0.3030656511866999
],
[
-0.2377857628157859,
-0.08863492744969552,
-0.7474974138072559
],
[
-0.2777301734827784,
-2.144450338912916,
-2.2463603194897
],
[
0.06315287907458993,
-0.6204535986096877,
-0.36998817181336846
],
[
-0.1112349974795677,
1.3329344985172147,
-0.5308720327718424
]
] |
[] | null | null | null | null | null | null | 4.742962
| 1.818448
| null |
CO_8440097881885797873806586
|
844009788188579787380658662109150808824874211832777457148662710153310160499220277709267698861259678978485070442510717338145488004747083818439969990610051
|
9168905894588826164506005609036941529840895156539172205469390467606611820075467980392665597410091191973018600493023663995814870692296357719266207427318811
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.90086,
-2.93854,
-4.32949
],
[
0.303678,
-3.03073,
-3.57648
],
[
0.955849,
-4.04443,
-2.97023
],
[
0.0539117,
-5.11451,
-3.07376
],
[
-1.16941,
-5.24331,
-3.75366
],
[
-1.68312,
-4.04787,
-4.39802
],
[
0.298361,
-6.45773,
-2.6903
],
[
-0.766074,
-7.28903,
-3.05321
],
[
-1.69617,
-6.59076,
-3.66267
],
[
-2.92791,
-4.06757,
-4.91155
],
[
0.739869,
-2.10964,
-3.30826
],
[
0.992821,
-6.63431,
-2.02077
],
[
-0.758879,
-8.30678,
-2.98807
],
[
-3.40224,
-4.90512,
-4.99176
],
[
-3.29307,
-3.32859,
-5.6327
],
[
-1.42775,
-0.924986,
-6.32665
],
[
-0.504388,
0.126832,
-6.50019
],
[
-0.9655,
1.26699,
-7.06492
],
[
-2.19487,
1.39563,
-7.56159
],
[
-3.13273,
0.416686,
-7.46433
],
[
-2.78435,
-0.803807,
-6.59122
],
[
-3.63322,
-1.4921,
-6.0439
],
[
0.662533,
0.125788,
-6.23335
],
[
-4.53049,
0.476048,
-8.17353
],
[
-1.20767,
-1.70335,
-5.68026
],
[
-0.293269,
1.9545,
-7.25654
],
[
-2.39862,
2.23966,
-8.2418
],
[
-4.7247,
1.43391,
-8.65458
],
[
-5.23143,
0.312108,
-7.31108
],
[
-4.63055,
-0.247868,
-8.95775
],
[
-3.73831,
5.27326,
-5.76963
],
[
-3.06414,
6.38698,
-6.20158
],
[
-3.43481,
7.4413,
-6.96829
],
[
-4.81113,
7.20334,
-7.43779
],
[
-5.55051,
6.09243,
-7.06737
],
[
-4.97385,
5.09893,
-6.22187
],
[
-5.62011,
7.87217,
-8.31831
],
[
-6.71324,
7.0366,
-8.59418
],
[
-6.69395,
5.97869,
-7.81327
],
[
-5.7097,
3.99081,
-5.93502
],
[
-1.98763,
6.33443,
-6.00417
],
[
-5.36218,
8.65399,
-8.88762
],
[
-7.50952,
7.43514,
-9.23963
],
[
-6.68322,
3.99622,
-5.84091
],
[
-5.44133,
3.25816,
-5.33912
],
[
-2.73302,
2.94817,
-4.26706
],
[
-1.47398,
3.35948,
-4.06505
],
[
-0.769286,
2.77896,
-2.96236
],
[
-1.37565,
1.74996,
-2.31864
],
[
-2.59821,
1.2692,
-2.646
],
[
-3.33695,
1.83954,
-3.67634
],
[
-4.45341,
1.48834,
-4.10882
],
[
-0.967156,
4.26751,
-4.80798
],
[
-3.11274,
0.016286,
-2.00257
],
[
-3.21954,
3.4323,
-5.07297
],
[
0.258855,
2.94891,
-2.98575
],
[
-0.83808,
1.38836,
-1.41369
],
[
-2.8894,
-0.805677,
-2.57417
],
[
-4.17505,
0.178604,
-1.75618
],
[
-2.62754,
-0.374863,
-1.04854
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_7319"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1000541967682686346731268
|
10005419676826863467312683567647111290345734637603013159133695580849382954997747775650758596244994822915878708261156917881937509887260355254039509592536678
| 2025-04-16T16:33:01
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.794322
|
[
[
1.0192429073107134,
-0.10293987804442321,
-0.4977635394437394
],
[
-0.13798414497064862,
0.9202773493887795,
0.03753267266445705
],
[
0.2828666515898036,
0.5150571440792959,
-0.4364466965283006
],
[
1.8252254880486989,
-2.317104518593128,
1.5954260922482857
],
[
-2.7503509442535647,
-0.529605800937945,
-0.43341424474253215
],
[
0.04341830903046896,
0.35615328810492314,
1.1269376593478364
],
[
3.693815079997991,
1.2876103371203147,
-0.06639391220012027
],
[
0.21161118970138787,
0.45762572487335035,
-0.5298703219717386
],
[
-0.2670487274099842,
1.2489165472098152,
-0.8035498545091626
],
[
-0.4769661152130149,
0.19129120425460885,
-0.563746359938882
],
[
0.4960766758020063,
-0.6436447213757251,
0.206286945024473
],
[
-1.965499691346338,
0.5969025537812757,
-0.8660592102818678
],
[
-0.5804068486574899,
-2.015567885709963,
1.5066987992572816
],
[
-0.7776441388389481,
-0.923035306396857,
0.6057575037977767
],
[
-0.52558594850636,
0.8537698232364397,
-0.818792337030221
],
[
0.4554748653198809,
-0.30639688164834356,
0.048685313090235015
],
[
1.7221967135912795,
-1.9787560979087493,
0.29878214500339934
],
[
-4.502278087479092,
2.9057592198125106,
-2.085006825285983
],
[
1.5635014389566686,
1.2453476814587965,
-1.8498909903473566
],
[
0.923035306396857,
0.28851916253324594,
-0.0817031754411857
],
[
-1.6606890686186782,
-0.5779871316598368,
1.5538572622491766
],
[
0.3913063989319391,
0.3176273172765191,
-0.8271789547245958
],
[
0.1725505394718895,
-1.1464731881550538,
0.7989142318021892
],
[
1.0299321589222095,
-0.0767332154931387,
-0.34645230442132147
],
[
0.16015534401294393,
0.30958587784919317,
0.38922882471406167
],
[
0.0339474152821638,
0.3390413790647101,
0.11677215990663443
],
[
-0.06037063816832787,
-1.2078333951743931,
1.679977422033662
],
[
-0.44710125685667634,
0.25457937933336866,
0.017651662041463775
],
[
-0.12661754605622513,
-0.16555677679480182,
0.00017650751395281863
],
[
0.19920775506270116,
-0.017216720079340823,
0.411989341928366
],
[
-1.407976080317191,
0.2829893720038423,
0.4075878853824558
],
[
1.678594107119233,
1.0445371891159294,
-1.5277694173425798
],
[
2.812196829236591,
-2.6373484258990088,
1.4424071788142623
],
[
-2.9501163616924275,
0.8318536051250798,
-0.8939640111418995
],
[
-0.5619771044997379,
-2.1318790851921343,
-0.21717567151391198
],
[
-0.9082654926083151,
1.3872610478838778,
0.04048858680684098
],
[
-0.8773078588336816,
0.9853495237020097,
-0.7586810162032188
],
[
0.4518582990545714,
0.781798419992625,
0.20665944267697908
],
[
0.27849077986519477,
-0.2709848871210411,
0.47230013763331113
],
[
1.1368810483722425,
0.16635727815280676,
0.0848609494872269
],
[
0.38821844109317777,
0.019635092789773007,
0.5494492148828565
],
[
-0.1496408497401671,
-0.14776058219503735,
0.831571738449726
],
[
0.3403527095666641,
-1.0633788922607368,
-0.04978546040619307
],
[
-0.5539070447638375,
0.41253356143231845,
-0.15067378269507922
],
[
0.5351217149541004,
0.17762067049994684,
-0.2813033756441872
],
[
1.020764987357624,
-2.2061401131219003,
1.6554420120467066
],
[
-0.31075627501347014,
0.7234216633216465,
-0.9259753926413173
],
[
-1.9350450811769513,
1.7410557623776477,
-0.47810225473521045
],
[
0.7369599365594117,
-0.5404901910169939,
-0.2215506759564428
],
[
1.947677044643194,
1.455919433589687,
0.49009242946372444
],
[
1.5236498274720236,
-0.8085367264577308,
-0.3951827161796131
],
[
-1.2758976926567642,
0.29218299567180706,
0.14892837751308033
],
[
-0.6446334229446586,
-0.5538029709144761,
0.25735121285469453
],
[
-1.3246042541579106,
-1.5196213022196585,
0.03150653660180721
],
[
-0.4110205878472268,
0.8778976106467298,
-0.5487814076827874
],
[
1.1383077273905722,
-1.0827279554211815,
0.11790743214675196
],
[
-0.2417622511434703,
0.5955582665603573,
0.16349394637225062
],
[
-0.8480414251111712,
-0.3325896676863798,
-0.1288321508424284
],
[
0.5196363934511987,
-0.07972837414955268,
-0.3694660680024053
],
[
-0.05276370706208581,
1.519820777097601,
-0.14119222137721452
]
] |
[] | null | null | null | null | null | null | 5.749887
| 1.566571
| null |
CO_8943171942663398949679935
|
8943171942663398949679935363305665886684337509928347287168529870622845473144574854964423879996152475307330717036049841552176703454516438996572572506628445
|
3262487768205551811428230801654620345755065242494611572653294662333215435988519541012770905759604272146975441292722496407077670071137659972597117409600165
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.07162,
-3.20498,
-4.99641
],
[
0.222499,
-3.36796,
-4.64267
],
[
0.717127,
-4.15904,
-3.68163
],
[
-0.266584,
-4.86257,
-3.12542
],
[
-1.58341,
-4.83366,
-3.38576
],
[
-1.99571,
-3.93455,
-4.37438
],
[
-0.172946,
-5.97765,
-2.21582
],
[
-1.41319,
-6.45613,
-2.05751
],
[
-2.32944,
-5.83622,
-2.73045
],
[
-3.25441,
-3.5962,
-4.58044
],
[
0.836083,
-2.61086,
-5.15972
],
[
0.748263,
-6.31688,
-1.77638
],
[
-1.53706,
-7.35326,
-1.57492
],
[
-4.00707,
-4.07688,
-4.16435
],
[
-3.41552,
-3.1545,
-5.46916
],
[
-1.58681,
-1.25138,
-7.02873
],
[
-0.61427,
-0.27672,
-7.1762
],
[
-1.04335,
0.810422,
-7.7584
],
[
-2.4445,
1.04288,
-8.07916
],
[
-3.44069,
0.14984,
-7.80977
],
[
-2.93345,
-1.09947,
-7.24697
],
[
-3.70915,
-1.99357,
-6.82011
],
[
0.591743,
-0.354631,
-6.94697
],
[
-4.94246,
0.388479,
-7.88444
],
[
-1.34689,
-2.14771,
-6.55171
],
[
-0.328807,
1.41041,
-8.14307
],
[
-2.55771,
1.94949,
-8.79879
],
[
-5.17269,
0.970959,
-6.99047
],
[
-5.44358,
-0.574756,
-7.80549
],
[
-5.27068,
0.900631,
-8.8107
],
[
-3.27058,
5.30168,
-5.33703
],
[
-2.12509,
5.92919,
-5.4325
],
[
-1.84988,
7.14703,
-6.00944
],
[
-2.88331,
7.77931,
-6.38726
],
[
-4.22796,
7.38903,
-6.1626
],
[
-4.38778,
5.99069,
-5.67919
],
[
-2.96226,
8.90505,
-7.17519
],
[
-4.34512,
9.14537,
-7.37455
],
[
-5.1205,
8.26314,
-6.79107
],
[
-5.61255,
5.37964,
-5.53072
],
[
-1.25475,
5.30443,
-5.27238
],
[
-2.26105,
9.24287,
-7.85069
],
[
-4.69905,
10.1329,
-7.76704
],
[
-6.38833,
5.76057,
-6.02813
],
[
-5.74309,
4.48531,
-5.04228
],
[
-2.98029,
2.44079,
-4.40124
],
[
-1.70081,
1.88981,
-4.07054
],
[
-1.71119,
0.526762,
-3.73313
],
[
-2.89626,
-0.170572,
-3.55484
],
[
-4.13817,
0.390415,
-3.63342
],
[
-4.224,
1.8427,
-4.03362
],
[
-5.23686,
2.50052,
-4.16363
],
[
-0.664241,
2.54586,
-4.19363
],
[
-5.31562,
-0.306488,
-3.14599
],
[
-2.94713,
3.44953,
-4.45505
],
[
-0.806643,
0.143742,
-3.81121
],
[
-2.74331,
-1.25788,
-3.39787
],
[
-6.05604,
-0.0986889,
-3.91322
],
[
-5.76554,
0.0794509,
-2.19836
],
[
-5.18089,
-1.44575,
-3.05077
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_8395"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1000603434290786731616670
|
10006034342907867316166701581199216597970170734901494691045125726047440337711244321572171626762913902579562873414111725567819765555487273300420456333522423
| 2025-04-17T17:35:57
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.980666
|
[
[
-0.023582657260155713,
-0.7443144885809523,
1.1528173565557103
],
[
0.06858770221645127,
-0.03099510036040361,
-0.12036530955583759
],
[
1.199195265677395,
-1.3926989065130122,
0.04080531822173091
],
[
0.8281156193688487,
0.4267422437163868,
-1.1164652282558434
],
[
-1.5288882112232152,
0.47941618708339845,
2.0847683227145293
],
[
0.8231114017787202,
-0.5329144820655604,
-0.8483146189657449
],
[
-0.6616798521879818,
0.9030878186025844,
-0.5016229446908922
],
[
1.4202351124898887,
-1.026809943441367,
-0.04982015168931354
],
[
-1.4555421658857521,
1.4611881722136089,
-0.7232785617787746
],
[
-0.07304943486678332,
0.6410428751416894,
-0.45602125302902835
],
[
-0.8420398331313291,
0.9803626517534414,
-0.8090007223694672
],
[
1.0170790385260737,
-1.2759150382983246,
-0.48256875743697153
],
[
-0.46295083683234317,
0.3841248696849618,
-0.18483905923523958
],
[
-0.2905620454680029,
-0.7285559732234765,
1.2636473333048468
],
[
0.07660529138663195,
0.43154048181298754,
0.9781510824545111
],
[
-2.5310369887763144,
-0.6040793129768239,
0.10561544325508983
],
[
0.0026450368815205843,
0.41363804515866653,
-0.5529530344780244
],
[
-1.6429618229441156,
1.527630652210098,
2.3969681887468504
],
[
-0.41017325325700915,
-2.75000836783275,
-2.631459580589308
],
[
0.10442509860301855,
0.5267437700805059,
-0.25673674350242315
],
[
4.8414721081895316,
2.817829826333278,
3.1887793803301223
],
[
-2.5196452386816284,
-1.6887586530735323,
-2.195234040990901
],
[
0.15754569224020626,
-0.18554415956466325,
0.30559291116202647
],
[
2.395758330248024,
-0.45841061515395104,
-1.9156830087853365
],
[
-0.08215589668590789,
0.36000358689025685,
0.28228297075130165
],
[
-0.2702177761230396,
-0.3350822363785859,
-0.7237295484593406
],
[
0.4250072459193241,
0.4901748212611356,
0.4554445104471505
],
[
-0.21258991752642423,
0.6883227576245062,
-0.30212421649101806
],
[
0.26952438410166907,
-0.8240784212957034,
0.28767919984069146
],
[
-1.2998737057034024,
-0.2830106204147536,
0.35848974602308714
],
[
-1.5547115350960186,
0.6874077750322037,
1.5388099181956707
],
[
0.5299353681275896,
-0.09835715954420853,
0.341739927250444
],
[
1.7873252612395807,
1.1472363963837042,
1.1855485821798784
],
[
-1.3646943682140091,
-0.6048642032574245,
0.10221309566304927
],
[
-1.1195050519392749,
0.19001283047161938,
0.04860248765178488
],
[
-0.12259725998360113,
-1.9039270002178859,
-1.232889174408156
],
[
-1.415768609788128,
-1.6299352461323777,
-1.811479067112211
],
[
-0.3243938520491677,
0.7835113020966985,
1.9769131234929742
],
[
1.3183988508897357,
0.2504814715147626,
-0.9085430228732788
],
[
1.4478060097498862,
1.1884930048347286,
1.100802113926949
],
[
0.23332099467818085,
0.7080620977200562,
0.04262500611371151
],
[
1.0854382119149688,
0.6133332127492105,
-0.36090382568723317
],
[
0.3815481746311886,
-0.010583183013355377,
-0.18946123907000384
],
[
-0.35430120722732883,
-0.8188270283133415,
-1.823768454157639
],
[
-0.8965181568616444,
-0.3872609616790528,
0.2804256861812392
],
[
1.457909845958724,
1.3698893878613,
-0.5729091950930774
],
[
-2.060527788634098,
0.01901164706799418,
-0.09680732647080131
],
[
-0.8257479392958763,
0.25722935972273386,
-0.4671961826042112
],
[
0.30381064649171213,
1.066366679019488,
3.150948536087245
],
[
2.00364709354769,
-1.6404683869698318,
-2.980423533908552
],
[
-0.7405851756455011,
-1.1018515252413434,
-1.362708292255362
],
[
1.5440526383572524,
0.6224440109787249,
0.8270315167713338
],
[
1.1136942620165955,
-0.05144066825207871,
1.2720339509992216
],
[
-1.3891126951204333,
0.5297619117119872,
0.09055378904729677
],
[
-0.5513268805817522,
-0.39512764376765935,
1.150722870337312
],
[
0.6899142202376581,
-0.4320716920857698,
-0.783983970829215
],
[
-0.7203471483550944,
-0.48615063241916057,
-1.0553782150910775
],
[
0.35543734674952443,
-0.6729024822774553,
0.8704042934927071
],
[
-0.3108755262991968,
0.5277975178052903,
0.8989335374489075
],
[
0.17642208666813447,
0.6020672185558363,
-0.2626941040962867
]
] |
[] | null | null | null | null | null | null | 6.445799
| 1.693689
| null |
CO_1109011879405542989873097
|
11090118794055429898730973518681308074912583335724736226032485108324007073534692153351929574321824492856657092796473878662372610766497606859399028378847903
|
12103370860254476095662824784996241294672340925329439299473851292744804829759245835152414729723047860296214547950431609710465943992415543339138560820434
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.93336,
0.0919337,
-8.2205
],
[
-7.39619,
0.29965,
-6.94837
],
[
-8.40247,
1.14852,
-6.54268
],
[
-8.90432,
1.78375,
-7.58304
],
[
-8.42669,
1.67519,
-8.97051
],
[
-7.47491,
0.719472,
-9.27506
],
[
-9.89801,
2.74964,
-7.62263
],
[
-9.99337,
3.14365,
-8.95524
],
[
-9.12901,
2.5072,
-9.75017
],
[
-7.07372,
0.456037,
-10.589
],
[
-6.84692,
-0.316989,
-6.16032
],
[
-10.4356,
3.29455,
-6.90215
],
[
-10.6505,
3.92593,
-9.26586
],
[
-7.21652,
1.16445,
-11.3444
],
[
-6.76737,
-0.450163,
-10.9655
],
[
-3.97699,
-0.839761,
-7.54859
],
[
-3.3281,
-0.315469,
-6.45529
],
[
-1.94344,
-0.312697,
-6.53843
],
[
-1.35151,
-0.689207,
-7.64698
],
[
-2.05348,
-1.42343,
-8.58586
],
[
-3.53116,
-1.61582,
-8.61154
],
[
-4.15253,
-2.17484,
-9.44018
],
[
-3.99517,
0.213426,
-5.54832
],
[
-1.43352,
-1.91863,
-9.78132
],
[
-5.00254,
-0.767553,
-7.55417
],
[
-1.49888,
0.0565696,
-5.64066
],
[
-0.28548,
-0.659609,
-7.81137
],
[
-1.94927,
-1.63216,
-10.6965
],
[
-1.57132,
-2.98818,
-9.88599
],
[
-0.321003,
-1.67626,
-9.92622
],
[
1.79271,
1.19475,
-2.85386
],
[
2.22208,
0.801741,
-4.04886
],
[
3.32806,
1.23121,
-4.66575
],
[
4.02583,
2.10041,
-3.8128
],
[
3.60941,
2.60593,
-2.55341
],
[
2.35159,
2.19421,
-2.07801
],
[
5.24104,
2.74224,
-3.97997
],
[
5.42381,
3.60315,
-2.9718
],
[
4.44644,
3.55142,
-2.0489
],
[
1.65665,
2.57765,
-0.976758
],
[
1.65047,
-0.0353537,
-4.50965
],
[
5.71997,
2.44631,
-4.80946
],
[
6.25144,
4.28642,
-2.87829
],
[
2.07781,
3.10344,
-0.152674
],
[
0.929365,
1.95215,
-0.701515
],
[
-1.18044,
0.445621,
-1.89641
],
[
-1.75879,
0.184077,
-3.10204
],
[
-3.11211,
-0.127198,
-2.98609
],
[
-3.84999,
0.306087,
-1.93692
],
[
-3.36106,
0.901683,
-0.783475
],
[
-1.89617,
1.06064,
-0.769312
],
[
-1.30452,
1.64762,
0.101234
],
[
-1.22712,
0.275729,
-4.21489
],
[
-4.06953,
1.50305,
0.324075
],
[
-0.203824,
0.801164,
-2.18952
],
[
-3.68304,
-0.052552,
-3.84762
],
[
-4.91986,
0.242576,
-1.88591
],
[
-4.7291,
2.32468,
-0.0961402
],
[
-3.22967,
1.91474,
0.874125
],
[
-4.64115,
0.761174,
0.933874
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_19754"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4910880395567479492619939
|
4910880395567479492619939289126860739644797545206497571319838165930270457238147421646305510813102853997484827185267969383935852250475228328826863060487108
| 2025-04-16T17:10:24
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.092991
|
[
[
-0.43621686677762744,
-0.4622526747595436,
1.3371928535202529
],
[
1.7410080618633572,
1.1595821567642033,
-3.4203523679800707
],
[
0.07337379836395976,
-1.1011750452204943,
0.4218863313615984
],
[
-1.3666110616064153,
-1.6623976143123615,
2.00434959203088
],
[
0.6128995717102045,
-0.09090373736577458,
-2.0534074027736207
],
[
-1.264692408208851,
0.27740971275495296,
2.7053693592774795
],
[
-0.4841081831254426,
1.8286165609737257,
-0.693049444949671
],
[
-0.5950118788512098,
-1.8252168152279191,
1.1908953761908214
],
[
0.8489954353969842,
0.9111015050034139,
-1.790759698268508
],
[
-0.3888216357784351,
-0.036430964240758576,
0.7658014020636962
],
[
-0.6395511499675092,
-0.6402970125545993,
0.34127376313351265
],
[
1.0535439134960825,
0.7089553982604085,
-0.3196303052356876
],
[
0.08964878019889139,
0.8777935367973683,
1.258395940322485
],
[
-0.13429125788247412,
-0.9251341290256458,
-1.6834292047041495
],
[
0.8063858669042614,
0.9580258018342459,
-0.33167598601719434
],
[
0.5410235694949712,
0.7383649335257908,
-2.4898237444291906
],
[
-1.550739383178724,
-0.4525304426650307,
4.302686126455831
],
[
-0.07582603843953829,
0.1420534324806803,
-0.4629204819596128
],
[
0.28661591201304887,
0.19580193834234857,
2.244304860964812
],
[
-1.9680408278349129,
-1.873316279274457,
-1.1847463462577175
],
[
1.1718541981680708,
1.40569512845202,
0.19319965846727397
],
[
0.5933510336718171,
0.1743271668086968,
-0.0958910429553818
],
[
1.1790136117220589,
0.5793964650366061,
-2.1186183422193325
],
[
0.17423566854946657,
1.872370941809424,
-1.4010551693346565
],
[
0.6314117076653678,
-0.10466533573862782,
1.0231586858929367
],
[
-0.5489071635840991,
-0.48229989999278783,
0.3476899159466444
],
[
0.07982594338332902,
-0.43993750689229844,
-1.1426918382949218
],
[
0.21244508141939625,
-0.20438716363258802,
0.4867577298737688
],
[
-1.0086187018550679,
-1.6439722065649995,
-0.49204381413925113
],
[
0.4517195339220895,
0.15745332669889797,
1.2228677299967288
],
[
0.06849880580345506,
-0.042009712843465996,
0.4607609495853633
],
[
0.9710263601836436,
1.1715419766199868,
1.1056632299742055
],
[
-0.9222374068850862,
1.1440968352613012,
-1.3563901423170455
],
[
0.5978435548359186,
0.00008964487742954034,
-0.7584164951694251
],
[
-1.363150606115148,
-1.0143037358764357,
-1.7241134069836859
],
[
-0.2341579218834623,
-0.49636287888775027,
0.6453315850174582
],
[
-0.9742960136177483,
-1.5409998054426508,
-2.330837930298446
],
[
0.3090698450127761,
0.4904696971676596,
-0.22499942313965698
],
[
1.224068915674775,
1.6232962018251968,
2.2116430179068853
],
[
0.8818524169224636,
-3.7212298664839465,
0.8224696130409913
],
[
-0.04534497616677231,
0.5471248989137847,
0.41439691697692693
],
[
0.10189610406353594,
-0.7126803747854694,
0.9616467045099454
],
[
-0.4055393651141918,
0.10426161593131329,
-0.11499423164671012
],
[
-0.002603658853578638,
2.3490985544509857,
-0.21075518229039014
],
[
-0.10942367885963991,
0.26522396591784725,
0.11064090925612957
],
[
1.7270621660489263,
-1.3714244771393813,
0.8839599123720325
],
[
-1.228366298371324,
1.4682218298662852,
-0.4830067348863676
],
[
-1.3072802946496236,
0.2480699936968506,
-0.08219579166149643
],
[
1.0313718471717093,
-1.1219637966304385,
-0.449412563594578
],
[
0.3214771824208138,
-0.5226285166203396,
1.1733676053942017
],
[
0.1938761384881232,
0.6089404290240803,
-0.7038514432313088
],
[
-0.5480442179164772,
0.46854914264590974,
-0.10453003973445797
],
[
1.2995961754384384,
-0.6166982672118965,
1.1205544632536693
],
[
-2.385507056085924,
0.6864624375671707,
-1.031783806158765
],
[
-0.9157197820688271,
0.274929286011839,
-0.7603722162553419
],
[
0.3303863375671907,
-0.023001274719160456,
0.42755271881828893
],
[
-0.5069654022914453,
0.3197799113941446,
-0.5620768419387092
],
[
0.9326491282316186,
0.48324523745782083,
0.16693098524741162
],
[
1.4310371107715265,
-1.6390026802579916,
0.18404723069801476
],
[
-0.558989317740987,
0.5268738623922076,
0.043041431603468905
]
] |
[] | null | null | null | null | null | null | 4.595942
| 1.699255
| null |
CO_2674831193481270469423467
|
2674831193481270469423467769553777738733972548979730769076244349571018101848359389138210800433282324598844273376780451947200040667772625845126505936787266
|
11491438152371265675904574087786772385801511325584688877221701951141162839927313881904328131271328924944593866667486983182131840882743250272473411251289756
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.87451,
-2.98469,
-7.07864
],
[
-6.38176,
-3.54316,
-5.8532
],
[
-6.99381,
-4.70102,
-5.77867
],
[
-7.10602,
-5.34068,
-6.97602
],
[
-6.92064,
-4.75046,
-8.17735
],
[
-6.14426,
-3.56713,
-8.28416
],
[
-7.53858,
-6.73921,
-7.26903
],
[
-7.64419,
-6.70073,
-8.71176
],
[
-7.30273,
-5.57865,
-9.20692
],
[
-5.76925,
-2.92009,
-9.37477
],
[
-6.0416,
-2.87939,
-5.04301
],
[
-8.2489,
-7.27997,
-6.72092
],
[
-7.89341,
-7.58543,
-9.37947
],
[
-5.82263,
-3.38577,
-10.2297
],
[
-4.99434,
-2.29489,
-9.21254
],
[
-3.59032,
-1.40194,
-6.874
],
[
-3.10866,
-0.928774,
-5.7028
],
[
-2.09354,
0.0184778,
-5.72617
],
[
-1.58947,
0.60131,
-6.87638
],
[
-1.87191,
0.0990969,
-8.07195
],
[
-3.06323,
-0.967683,
-8.09948
],
[
-3.60982,
-1.316,
-9.15195
],
[
-3.63155,
-1.28026,
-4.59155
],
[
-1.25583,
0.567312,
-9.32968
],
[
-4.56717,
-1.91138,
-7.01799
],
[
-1.72337,
0.425126,
-4.86508
],
[
-0.988928,
1.4749,
-6.54065
],
[
-0.557432,
-0.131688,
-9.81489
],
[
-0.669378,
1.566,
-9.12497
],
[
-1.9876,
0.720575,
-10.1976
],
[
-0.856746,
4.77475,
-3.76
],
[
-1.35029,
4.07207,
-4.84111
],
[
-1.88571,
4.63044,
-5.89495
],
[
-1.90234,
5.99098,
-5.83659
],
[
-1.36226,
6.80885,
-4.82744
],
[
-0.916109,
6.13496,
-3.71104
],
[
-2.26574,
6.94567,
-6.79661
],
[
-1.97708,
8.16823,
-6.33503
],
[
-1.46801,
8.11471,
-5.15551
],
[
-0.679204,
6.92128,
-2.63175
],
[
-1.23072,
2.97501,
-4.84839
],
[
-2.56027,
6.86247,
-7.78784
],
[
-1.99773,
9.06202,
-6.94448
],
[
-0.763536,
7.87345,
-2.77277
],
[
-0.146902,
6.51907,
-1.85884
],
[
-0.0365912,
3.04882,
-1.70246
],
[
0.0854096,
1.75487,
-2.26681
],
[
0.961404,
0.900782,
-1.58467
],
[
1.53745,
1.26601,
-0.35964
],
[
1.59345,
2.54624,
0.0495044
],
[
0.825678,
3.51506,
-0.686142
],
[
1.00243,
4.72304,
-0.511991
],
[
-0.587423,
1.48469,
-3.2859
],
[
2.59488,
3.08002,
1.07792
],
[
-0.254858,
3.80475,
-2.36966
],
[
0.845187,
-0.0579945,
-1.91267
],
[
2.14783,
0.491498,
0.159341
],
[
3.09095,
3.82639,
0.479816
],
[
3.19418,
2.38465,
1.56975
],
[
2.12481,
3.58804,
1.91411
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_12441"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4902340169610733090261126
|
4902340169610733090261126674643039014996580608481647425884487542773081355931770078416883990785553150132634541245005315201966290314391598209273025415561736
| 2025-04-16T17:58:31
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.607816
|
[
[
1.209364148042084,
1.1258492203399317,
-0.11549378612364494
],
[
-2.9054036341605265,
-1.7652746144061289,
-2.2007065909031556
],
[
-0.15638266697359232,
-3.245226434377525,
1.7317845169637007
],
[
0.5110156095957606,
0.6650449066506678,
0.9107892834553295
],
[
1.7310039630934901,
-1.3414251900609506,
-0.08392948853544216
],
[
-0.5118612096218224,
0.38060760721758474,
1.9027474965917894
],
[
0.6061998176575629,
0.7269515013791547,
0.19261944675708406
],
[
-0.3420560515678793,
3.1161705247589695,
-0.8629066399282946
],
[
-0.09752413510827813,
0.9598687762500211,
-0.2922679893154522
],
[
1.8033309519892895,
0.146931894169497,
-0.052679147059479646
],
[
-0.323831419621577,
1.193648996788509,
-0.2450570557578374
],
[
-1.2671598257207948,
1.1622577219748698,
-2.002259442222871
],
[
0.05977264717553869,
-2.5262756101680295,
0.9210969309525007
],
[
-0.21361981499406332,
-0.3687579321857086,
-0.201754095243744
],
[
-0.40336508894461603,
-0.03095624612330868,
0.42969403826890024
],
[
2.3882129761693207,
0.5736984217840682,
0.15299939958726802
],
[
-1.3753922926462856,
1.1793475153220934,
-1.0406561018168263
],
[
2.503379363308516,
-0.5792663727249044,
0.09086904608265409
],
[
-1.0587779608368841,
-0.02694749490232224,
0.10614144983540402
],
[
-2.3924323034788486,
-2.0233907700536298,
0.032398015849795604
],
[
-1.0746665685060612,
-0.09821969533484366,
-1.4604206275745686
],
[
0.6599886521358587,
1.1024369406440013,
0.1667466878058341
],
[
-0.02714462811865434,
-0.5498091369452315,
0.9476661174123941
],
[
0.21507858344927927,
0.7519335616362864,
0.46899145650569585
],
[
-0.4481419953502906,
-0.7412920105390809,
0.23108644240418325
],
[
-0.4837959615773583,
0.5309414153380833,
0.27588893363115913
],
[
-0.009335034010784603,
-0.020789445235606798,
0.008871601832398964
],
[
0.08695673662874255,
-0.007872536242633198,
-0.008694893109004046
],
[
1.5818964918313003,
-0.6973121363630992,
-0.40520762971935226
],
[
-0.3045903330798448,
0.5149313881779842,
0.525069915669943
],
[
0.5631349260738837,
-1.2932346613962216,
0.5682865816172742
],
[
-1.8704195571338973,
-1.5862112201694092,
0.3038383995182085
],
[
1.3120590188994687,
2.7186691299437915,
-1.197959388716228
],
[
-2.5154302477824912,
-1.263456531247684,
0.32780357153887135
],
[
1.8199610858351671,
-0.9975001456149558,
1.370834725326333
],
[
-1.5855477493797305,
0.14871459248085042,
0.3820824203912439
],
[
2.242405513213966,
-0.5945955834537641,
0.8687434483133144
],
[
-1.0772554055089267,
0.207821167020476,
-0.7224589802150532
],
[
0.4538877391171192,
0.8254920910828627,
-0.07482823040878564
],
[
-1.0385052422633567,
1.190630855157028,
-2.5753897942458415
],
[
0.8322872461640858,
0.2428788768189106,
-0.050255960933514504
],
[
-0.44646380452933765,
0.5701295560330495,
-0.3353506601817306
],
[
-0.46872693547190225,
-0.41847097453838766,
-0.15587053690652633
],
[
2.2087332865351557,
-0.20586587957559824,
1.8862864827511245
],
[
-0.6726032699605412,
0.20777086465995132,
-0.687360074517913
],
[
-0.5315918768965923,
-0.6476428917553598,
-0.7216047073682115
],
[
-0.8215979945525894,
0.8639994153465894,
-1.6929519619207196
],
[
4.503925923427314,
2.8456739174478485,
0.5059420094393912
],
[
0.5513702446856528,
-2.08919579772278,
1.9434056804089859
],
[
-0.05006819436362494,
-0.9811388692132619,
1.224571939280022
],
[
0.5538940355326673,
1.515120108234777,
-0.2976260579934095
],
[
-1.5087585941925599,
-0.15646809425827649,
-1.0053707304729136
],
[
-0.624560179249074,
-1.0123003142762284,
0.9504717749347624
],
[
1.7867962191719935,
0.07232351976748738,
0.027231573146975024
],
[
-0.5724668812332914,
0.3288239289036523,
-0.4419452649028958
],
[
-1.1451158917029653,
-0.9695216257782932,
0.15782755891556008
],
[
-0.7920280121027751,
-0.01763748197948828,
-0.33705963951645296
],
[
-0.945979253770661,
0.7862866047463364,
0.5924403874899047
],
[
-0.41325210463395134,
-0.12016713560101189,
-0.6231508458723047
],
[
0.29118605492313243,
-0.278725379667297,
-0.31400511367770256
]
] |
[] | null | null | null | null | null | null | 5.351559
| 1.733971
| null |
CO_9947166302800140374355229
|
9947166302800140374355229626551361620953917789584532606807562283130340341300959716528509167678258796904232631222362778449653757508068232465099016449091962
|
2501248185186777326886776097313486624496095654480988960227746989391238465532652304300402512095196437199321994273952743857951979728807047273001067529003625
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.720792,
-3.10425,
-4.41104
],
[
0.514407,
-3.09722,
-3.70502
],
[
0.965574,
-4.14219,
-3.09191
],
[
0.1164,
-5.25328,
-3.08457
],
[
-1.16147,
-5.32999,
-3.70634
],
[
-1.5256,
-4.18467,
-4.51582
],
[
0.321098,
-6.54786,
-2.43707
],
[
-0.763219,
-7.30061,
-2.83463
],
[
-1.64532,
-6.65026,
-3.57355
],
[
-2.77904,
-4.05685,
-5.08125
],
[
1.26579,
-2.34206,
-3.82784
],
[
1.00445,
-6.87655,
-1.65926
],
[
-0.930567,
-8.2945,
-2.658
],
[
-3.36747,
-4.86902,
-5.05998
],
[
-2.91283,
-3.34481,
-5.81324
],
[
-1.83049,
-0.65844,
-5.81864
],
[
-0.702517,
0.0321494,
-6.31158
],
[
-1.06207,
1.20317,
-7.05172
],
[
-2.21659,
1.32296,
-7.74568
],
[
-3.24555,
0.511936,
-7.44418
],
[
-3.03234,
-0.657806,
-6.48713
],
[
-3.80177,
-1.64149,
-6.42828
],
[
0.476445,
-0.258764,
-6.26253
],
[
-4.57031,
0.379114,
-8.26878
],
[
-1.4764,
-1.46995,
-5.28217
],
[
-0.190507,
1.43688,
-7.55192
],
[
-2.25919,
2.10091,
-8.50839
],
[
-4.54218,
1.11623,
-9.08671
],
[
-5.56113,
0.614701,
-7.7174
],
[
-4.57773,
-0.630462,
-8.74815
],
[
-3.81426,
5.44725,
-5.69681
],
[
-3.0973,
6.56107,
-5.92913
],
[
-3.4946,
7.44646,
-6.78616
],
[
-4.5736,
7.19657,
-7.48956
],
[
-5.45981,
6.0747,
-7.32945
],
[
-4.93403,
5.12569,
-6.33501
],
[
-5.37922,
8.07909,
-8.22178
],
[
-6.55312,
7.46256,
-8.44589
],
[
-6.67681,
6.23514,
-7.94457
],
[
-5.68924,
4.05573,
-5.81495
],
[
-2.32928,
6.7424,
-5.20251
],
[
-4.97865,
8.94767,
-8.53067
],
[
-7.28388,
8.05695,
-8.98134
],
[
-6.58671,
3.88602,
-6.41758
],
[
-5.27008,
3.40854,
-5.12196
],
[
-2.70293,
2.91503,
-4.36463
],
[
-1.46648,
3.45562,
-4.14021
],
[
-0.979693,
2.88266,
-3.03039
],
[
-1.41876,
1.82146,
-2.39017
],
[
-2.55275,
1.16633,
-2.72448
],
[
-3.30922,
1.75102,
-3.76575
],
[
-4.42084,
1.39606,
-4.08401
],
[
-0.889717,
4.33144,
-4.81384
],
[
-3.09416,
-0.0611517,
-1.98624
],
[
-3.15,
3.32915,
-5.16446
],
[
-0.0465087,
3.33422,
-2.82247
],
[
-0.709663,
1.50426,
-1.58951
],
[
-2.54261,
-0.979356,
-2.38839
],
[
-4.16946,
-0.150377,
-2.02684
],
[
-2.88816,
0.0676094,
-0.903709
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_7372"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4904960741537727438308665
|
4904960741537727438308665716529705444874830078390636018140120109900509595369787754027136109193813042392299775628623966873770867085593603123647224783921011
| 2025-04-16T19:49:39
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.151152
|
[
[
-2.684055902210338,
0.3802463842320928,
-1.8055121664154894
],
[
2.461108034826218,
0.6188751452277061,
0.5569815597303895
],
[
1.4518778991061516,
0.9426575634118756,
-1.392451731120779
],
[
-0.6604699936891553,
-0.8212554181317748,
2.104039330487953
],
[
-2.5054565038853545,
-0.7553636622548234,
-1.260806984499358
],
[
2.440523094704606,
-0.07807229902158902,
2.8239138101105308
],
[
-0.3988101234708977,
1.2275120255244822,
-1.995902264591044
],
[
-1.6695396822247894,
-2.2739182075185274,
2.4998885529445185
],
[
0.4516588241766287,
0.7294275917118785,
-0.9608488049981744
],
[
0.9576355248991405,
1.2029072329712858,
-3.145970336959457
],
[
-0.06921084438950281,
-1.1446909234847393,
0.9015917570180139
],
[
1.2339689405952807,
-0.345827861325153,
0.581946274345961
],
[
0.972440029970803,
1.7022232073346664,
-1.3576346920989926
],
[
-2.306597396218014,
-0.9725224217682141,
1.582256413893675
],
[
0.0816589440552071,
-0.17920866398478658,
0.7000180564464963
],
[
1.1628301281463576,
0.6028304267844868,
1.4348141242212684
],
[
-2.7245579752534916,
0.017371660022577645,
-2.0496217165030988
],
[
1.5601493937251527,
-0.5247186664283482,
0.05552296499328055
],
[
0.7937322213860682,
1.8617293907122183,
0.5928696921185205
],
[
-1.6729871284848865,
-2.903343839225247,
-0.4554748653198809
],
[
-1.1053423356053411,
-0.3220786425419151,
-0.6874814940088347
],
[
0.6538613042547049,
0.882671998486185,
0.5291374686158187
],
[
1.323038810007099,
0.22914329690839766,
1.2576067136314941
],
[
0.750584938004978,
-0.2957900218342584,
-0.3532392203228033
],
[
0.15267893885944264,
-0.9404546669337254,
-0.201240664253561
],
[
-1.221987438687547,
0.17758597921682637,
-0.8543422294079274
],
[
0.5965859958228013,
0.0704380485298896,
0.6857035657489103
],
[
0.011963549168719062,
-0.4948277896096692,
0.38588328409813094
],
[
-0.3369958942837191,
1.1772573655140848,
0.6481329061294365
],
[
0.11298777455922968,
0.34548571854537724,
-0.8069409274341889
],
[
-1.1952317865808808,
0.2212995977948584,
-1.1875953678839863
],
[
-0.3907378955298023,
-1.7234499361940065,
2.194175956855726
],
[
0.8153275451285636,
-0.9689709016587554,
-0.9337288944187434
],
[
-1.2120830773566513,
0.9763774906049768,
-0.8605736511384428
],
[
0.6197164088433778,
0.81286012761662,
-1.2686298688430249
],
[
-0.37869785208180257,
-0.3343355065094177,
3.8141201134494067
],
[
1.1332558092861529,
1.52484234032929,
-1.7787521778984332
],
[
0.8521653513921176,
1.0483402210280113,
1.6339594349743525
],
[
-0.3349217891941537,
-0.8358821303774449,
1.0125214712061212
],
[
3.559681233812676,
0.8442774208925997,
0.0013926078418948207
],
[
-0.20721667141210173,
0.3058192717843876,
-0.3898732152980245
],
[
-0.46929066882260995,
-0.4167129937662576,
0.6271576890727195
],
[
-1.0955116932510767,
-1.3469584497186664,
-1.9325993457169581
],
[
-1.0131762691750203,
-0.7298135322365938,
-0.8976239415111096
],
[
-1.458568980338013,
1.0304135004755062,
-0.6526080816519777
],
[
-0.9306673886833615,
-0.685295943172245,
0.9431952783002429
],
[
0.6904562715364154,
2.1590033321819555,
-0.6469057019890496
],
[
1.879894613836177,
0.3220695360800959,
-0.864623858442758
],
[
-2.401083442207017,
0.2780224475430683,
1.1399642361595748
],
[
0.4934141198225099,
-3.0155181031953027,
1.247728370762939
],
[
1.1153637800167682,
2.12210915258333,
-1.050560463147722
],
[
0.26752659983496874,
-0.10977579538331272,
0.35183899340785313
],
[
-0.6352841221436907,
-1.176299018817882,
0.4305110179863874
],
[
-0.6140617296947404,
0.01266895304687001,
-1.7333586339352924
],
[
0.08570611587224945,
0.3193310929187735,
-0.3832580212479889
],
[
-0.5385127878791268,
0.20223500315600157,
0.027387640556913263
],
[
0.322732573228736,
-0.9917110377442266,
0.16461490845808094
],
[
0.8030424944935256,
0.10610285578293249,
0.5212452017059107
],
[
-0.45704898229147245,
1.1618761178605446,
0.4687616267550227
],
[
0.8805384845742759,
-1.2292118983973854,
-0.010728626217837966
]
] |
[] | null | null | null | null | null | null | 3.847428
| 1.928681
| null |
CO_1177389005095360981221281
|
11773890050953609812212815725663594036749373036184206675160819791476264619001743824164306989691202989972345899999728404523703743963788862533468887455126049
|
2058793833622573915761467466461890851072215886161677509734972199793985541142287468784412491674210653102659858046414182973015012755080078835727625339702644
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0203615,
-2.60493,
-4.89477
],
[
1.2278,
-2.80418,
-4.48422
],
[
1.64561,
-3.65035,
-3.50167
],
[
0.642845,
-4.33064,
-3.03003
],
[
-0.698834,
-4.11289,
-3.29503
],
[
-1.05287,
-3.29315,
-4.42622
],
[
0.618129,
-5.33015,
-1.99518
],
[
-0.688882,
-5.63952,
-1.83455
],
[
-1.54331,
-4.96556,
-2.54343
],
[
-2.27679,
-2.98743,
-4.80843
],
[
1.92475,
-2.06302,
-4.98841
],
[
1.32246,
-5.57327,
-1.35135
],
[
-1.05255,
-6.48331,
-1.09354
],
[
-3.02758,
-3.17667,
-4.24794
],
[
-2.43287,
-2.5271,
-5.73463
],
[
-0.718091,
-0.356558,
-6.6739
],
[
0.138247,
0.723271,
-6.39837
],
[
-0.22638,
1.89485,
-7.09227
],
[
-1.19509,
1.87282,
-8.10974
],
[
-2.08969,
0.901996,
-8.16473
],
[
-1.85844,
-0.354165,
-7.41193
],
[
-2.58596,
-1.37209,
-7.51339
],
[
1.04995,
0.647328,
-5.61956
],
[
-3.22717,
0.784593,
-9.16026
],
[
-0.53109,
-1.10263,
-5.98373
],
[
0.555864,
2.55925,
-6.90571
],
[
-1.33305,
2.70284,
-8.82564
],
[
-4.22752,
0.951616,
-8.7436
],
[
-3.15213,
-0.213716,
-9.70841
],
[
-3.11932,
1.61076,
-9.84599
],
[
-4.79082,
5.13463,
-5.31333
],
[
-4.50644,
6.02485,
-6.34464
],
[
-5.10159,
6.04633,
-7.52331
],
[
-5.745,
4.86826,
-7.71655
],
[
-6.31437,
3.99148,
-6.78378
],
[
-5.86804,
4.26887,
-5.52055
],
[
-6.26058,
4.41406,
-8.90733
],
[
-7.02876,
3.32299,
-8.67048
],
[
-7.10937,
3.05751,
-7.39667
],
[
-6.50166,
3.72302,
-4.38877
],
[
-3.71092,
6.71559,
-6.05377
],
[
-5.96628,
4.82263,
-9.81281
],
[
-7.39369,
2.72174,
-9.41351
],
[
-7.36802,
3.25418,
-4.35914
],
[
-5.81143,
3.44887,
-3.6084
],
[
-2.91073,
3.76176,
-3.72225
],
[
-1.70619,
3.39246,
-4.258
],
[
-1.36617,
2.08069,
-4.00337
],
[
-2.13799,
1.24554,
-3.32604
],
[
-3.36769,
1.64257,
-2.81326
],
[
-3.79228,
2.95643,
-2.91963
],
[
-4.80072,
3.46876,
-2.4181
],
[
-0.965522,
4.1916,
-4.86783
],
[
-4.26705,
0.721131,
-1.98846
],
[
-3.3421,
4.65535,
-3.97247
],
[
-0.404295,
1.79992,
-4.26332
],
[
-1.76081,
0.264031,
-3.18509
],
[
-5.09444,
0.297699,
-2.63692
],
[
-4.78497,
1.20193,
-1.18905
],
[
-3.76131,
-0.0438843,
-1.45369
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_6307"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4906059262459454896607449
|
4906059262459454896607449375885481899339957325593442457595472743273361116729780664751989545243644567539704087803509050626292481522496558256470361908282243
| 2025-04-16T21:44:51
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.589628
|
[
[
-0.18584510644573335,
-0.09012578534179791,
-1.9657121754554507
],
[
1.4067445397664144,
0.3097896891375259,
2.1484224908302103
],
[
0.5152479461364586,
0.12495236446644235,
-1.9158087646866484
],
[
1.793279152705132,
-0.1219225145269079,
-1.2284790450414655
],
[
2.2478910723573913,
-0.30225257423856383,
-0.8144168989466513
],
[
-1.0833307164653998,
-0.9520589011375241,
2.3822547482933794
],
[
-0.7766034003453339,
-0.7525710139636252,
1.5515633011528354
],
[
-0.3282324425264482,
0.0702997170384467,
-3.53801219109355
],
[
-1.011480732712507,
0.6420532587625732,
3.3267292676586897
],
[
-0.5871586396348123,
0.02814486453922542,
-1.1468287738070386
],
[
-1.5735055377265357,
-0.31400337911354653,
0.08019974195895214
],
[
0.03648490918601092,
0.5251696531089143,
-0.3727868910791127
],
[
-0.6725945971397611,
-0.15431636742272906,
0.4005776443458859
],
[
0.27515131022381006,
0.18459578661235726,
0.6812370630471494
],
[
-0.4333266492526529,
0.8507733636569086,
0.4891514284090816
],
[
-1.9720259889833773,
1.3433852475572574,
1.93713089457457
],
[
1.481057604620861,
-1.0854945852500395,
-1.7358824247823068
],
[
-0.5430963736614196,
0.08694112555133836,
-0.550507299018031
],
[
-1.2862140129747153,
0.06817530958835664,
-0.04445124198538109
],
[
3.130211821601981,
-0.09631340932737358,
0.2579318582059235
],
[
-0.5920414377340191,
0.014076248310755964,
-1.9224955095081198
],
[
0.4356314513749694,
-0.5539287268157878,
-0.36433912999823814
],
[
-0.5514309544311136,
-0.27018655396823116,
0.6111693439645708
],
[
0.35324095488695934,
-2.2372972217744764,
-2.336791821763997
],
[
0.26879760172029515,
0.045138996673244496,
0.17949053066014042
],
[
0.391811590742381,
0.28190830489360047,
-0.012471212733083306
],
[
-0.3078582519497935,
0.049232568081460495,
0.05995174092464814
],
[
0.25468909051623717,
0.6564588140783504,
0.7544963801768115
],
[
-0.13410349131258453,
0.5244541453945546,
2.2144226569669136
],
[
-0.9130095255750401,
0.8355568995981904,
0.3313321086732626
],
[
1.7511986262799966,
-0.3758553350711187,
-0.9450599347679685
],
[
-0.8880404745490783,
1.6783339224958296,
0.35621529877350105
],
[
0.024567369331530378,
-0.46894375599140514,
0.9240109987346204
],
[
-2.703799578716278,
-1.5806649512805235,
1.5828678477586737
],
[
2.0567811300570873,
3.1430042322526566,
-0.3720518695179977
],
[
-2.5039864607631244,
-3.186606838724703,
1.0488389082228682
],
[
1.199867409287854,
1.4639894933255873,
-1.0378200894217273
],
[
-0.526830498288307,
0.30251839619547444,
-0.7846431052085039
],
[
0.71418077278043,
-0.35965840862320814,
-0.17615279558291178
],
[
5.1192625577767314,
3.6633864882909446,
-1.7394556269437158
],
[
-0.24006671468095708,
-0.6693292801160465,
-0.533777427733182
],
[
0.3609363487651586,
-0.1429744860475289,
1.0232844417942486
],
[
-0.19661458164944567,
-0.4180490418074349,
0.3079146252848643
],
[
-1.7682493919337097,
-2.385628475576845,
-0.9731902289682832
],
[
-2.365186636998106,
-0.8787085193896708,
0.887723916590604
],
[
1.8793699081789799,
1.3281124101634687,
2.218442509398498
],
[
-0.5786766209118562,
-2.1436481029907553,
-2.775346013741867
],
[
0.47103390579941373,
-0.7402122443519562,
-1.00804629568358
],
[
-2.710312867122147,
1.9706860381728488,
3.1470501031465816
],
[
3.239155459831442,
0.748746299999593,
-0.7431523305964164
],
[
-0.8579978233667476,
0.03197226707769958,
-0.8024744247324279
],
[
-0.3168484979704645,
-0.6069847079381636,
-0.12228417115343884
],
[
0.43629925857503854,
0.5054996955796053,
0.38572196963162064
],
[
-2.3557029074750457,
-2.01752794320627,
1.1731637941058688
],
[
-1.1582248603121146,
-0.0924557386443768,
-0.3408791497880172
],
[
0.8019410462544507,
0.6055536925094439,
0.03660472420508826
],
[
1.19296384394688,
-0.3633894561228152,
-0.41784653144221917
],
[
0.2537368147945801,
0.016961782512509235,
0.10638862522763741
],
[
0.005941706152355382,
-0.07595352890500605,
0.38057291593446424
],
[
0.02490127293156495,
1.3371885171098628,
-0.2636897439218443
]
] |
[] | null | null | null | null | null | null | 6.530923
| 1.923955
| null |
CO_3663756943519874859234259
|
3663756943519874859234259831323125513324452930527164641712701244076890847046111094945703598883340086301236457288581481300333585135921175818026257670229892
|
3850203094406824673427616791455693309653441204051580274189293456777514690807731395831397679719944142950947822740898277488921686642245776174057263802337886
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.44449,
0.425664,
-7.84133
],
[
-6.94876,
0.807196,
-6.6761
],
[
-8.21564,
0.989927,
-6.20946
],
[
-9.02027,
0.927205,
-7.31357
],
[
-8.63294,
0.67596,
-8.68183
],
[
-7.23763,
0.367137,
-8.97422
],
[
-10.3623,
1.09507,
-7.42821
],
[
-10.6928,
0.81994,
-8.70589
],
[
-9.6767,
0.60262,
-9.59134
],
[
-6.75982,
-0.217673,
-10.0789
],
[
-6.04719,
0.992442,
-6.00135
],
[
-10.9752,
0.891528,
-6.62932
],
[
-11.6671,
0.984031,
-9.13163
],
[
-7.40882,
-0.330993,
-10.8733
],
[
-5.91033,
-0.859989,
-10.0872
],
[
-4.24559,
-1.58158,
-7.70194
],
[
-3.53682,
-1.44524,
-6.53793
],
[
-2.26875,
-2.07365,
-6.65995
],
[
-1.73682,
-2.42839,
-7.90775
],
[
-2.52248,
-2.39351,
-9.06556
],
[
-3.83985,
-1.91908,
-8.92965
],
[
-4.60946,
-1.72201,
-9.89105
],
[
-3.94909,
-0.821428,
-5.58143
],
[
-1.83226,
-2.4437,
-10.4113
],
[
-5.13618,
-1.00778,
-7.72155
],
[
-1.74617,
-2.1915,
-5.80121
],
[
-0.67392,
-2.69845,
-7.91836
],
[
-1.89224,
-1.54317,
-11.0354
],
[
-2.21861,
-3.1318,
-11.3054
],
[
-0.766538,
-2.83618,
-10.3643
],
[
1.839,
2.2675,
-2.05677
],
[
2.52632,
1.77449,
-3.15371
],
[
3.46097,
2.36051,
-3.94942
],
[
3.94351,
3.45346,
-3.33326
],
[
3.47478,
3.86691,
-2.04163
],
[
2.36426,
3.38959,
-1.41994
],
[
4.8086,
4.3701,
-3.74474
],
[
4.91605,
5.33059,
-2.70906
],
[
4.10577,
5.08276,
-1.70815
],
[
1.74715,
3.68254,
-0.20367
],
[
2.14326,
0.828555,
-3.4717
],
[
4.96079,
4.52651,
-4.76109
],
[
5.5195,
6.23414,
-2.88459
],
[
2.17742,
4.55756,
0.301031
],
[
0.945115,
3.15787,
-0.060216
],
[
-0.799086,
1.23353,
-2.61364
],
[
-1.2879,
0.726029,
-3.73045
],
[
-2.63599,
0.358911,
-3.70474
],
[
-3.33925,
0.332651,
-2.59616
],
[
-2.93405,
1.00235,
-1.46163
],
[
-1.53274,
1.54687,
-1.44852
],
[
-1.02116,
2.26321,
-0.575346
],
[
-0.658983,
0.427148,
-4.76393
],
[
-3.5934,
1.30492,
-0.223488
],
[
0.241396,
1.50893,
-2.4875
],
[
-3.06815,
-0.19826,
-4.48858
],
[
-4.44782,
0.100038,
-2.61289
],
[
-2.97906,
1.12155,
0.657352
],
[
-4.45779,
0.612069,
-0.173393
],
[
-4.08448,
2.24324,
-0.0849016
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_18785"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4909756856545906340975746
|
4909756856545906340975746251942301806177385201792412152183752970630866471494484814365574928963601809696524495841208241568307010091267469967529188599476983
| 2025-04-16T17:18:55
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.357914
|
[
[
-1.239836103853031,
-0.6420706044041335,
-0.08750095613269501
],
[
0.9667203046663148,
1.7008702472929678,
0.27524801217550837
],
[
1.3272971650101375,
-1.9004795539577883,
2.022532160796398
],
[
-0.5087997038864405,
2.1382015715408405,
-1.63304011597166
],
[
0.016038343919946105,
-2.2548380018022662,
2.553777124861786
],
[
-1.2317833897586907,
1.149205126700791,
-2.0674964001309233
],
[
-2.997305179557053,
0.42920662574105756,
-1.2950299352977062
],
[
-0.31965242092867685,
0.5593188849306314,
-1.3151942436114819
],
[
1.3607699168110052,
-0.3402265200243133,
0.8960758430018584
],
[
-0.3043722116372248,
0.8517100283011613,
-0.8570785043640549
],
[
0.015429685357597379,
-0.45858407156955344,
-0.6313032974056162
],
[
2.104438280243839,
-0.6386144853232563,
1.3298036102155917
],
[
0.1252697897069947,
0.13569582120781432,
-0.043517179187362316
],
[
0.1843030789110283,
-0.5289249845067057,
0.5737331130671888
],
[
0.12724762648590077,
-0.1386823070434482,
0.11009278698282608
],
[
-1.5221711115290135,
0.0029620371538547005,
0.46301588298819407
],
[
1.0876671268554594,
-2.846983513385647,
-0.41571258388927096
],
[
-2.2704924433103804,
-0.8452617860511432,
0.07255638500543357
],
[
-0.8033937437351205,
-0.11677562903494648,
1.2981608235993287
],
[
0.5210240447760176,
0.6955255352823948,
-0.8408993571987435
],
[
2.4273013794253155,
0.5846998949436487,
-0.472152699680049
],
[
-2.0339802842261547,
-2.458042192680446,
0.814915586141508
],
[
0.6642947076531875,
0.8422609900612221,
0.45829353207341944
],
[
1.5088800136834817,
-2.1783437225216202,
0.4065883427875472
],
[
0.322660155175222,
0.8115895593723325,
-0.12211028109679746
],
[
1.4672938380428124,
1.1894773699932721,
-0.16959093938067402
],
[
-1.0178162282923837,
1.5553229689610168,
-1.1306452902313373
],
[
0.7239940694931343,
0.2968858327398264,
-0.08567055730705098
],
[
-0.1281118730766396,
0.2713786331844585,
0.4403147745962335
],
[
-0.6256225997946385,
2.2736623593055136,
-0.33525872828146136
],
[
-2.3784387071501274,
-1.6446747050481894,
0.7284388901429452
],
[
1.9518833627215517,
-0.5816297163874866,
0.5027374021611375
],
[
-0.669004049336792,
0.8937775454951269,
-1.5033987909504463
],
[
0.967912817523581,
2.3130499748784223,
0.5989450030749935
],
[
2.719666504333505,
-0.1916979595491964,
-1.3091709695796896
],
[
-0.308036912057864,
1.1689227847443908,
0.004625388778452875
],
[
-0.8542641740209064,
-1.3825430333794932,
-0.2062691657418738
],
[
1.766141896484141,
-0.4933230552043187,
1.2117925378605172
],
[
-2.4808213564594275,
-0.6421313141495943,
0.43450832108394405
],
[
-1.3658782082504952,
-0.6943980685809794,
-0.003559793980482818
],
[
-0.11277355588596075,
0.5599563372579702,
-0.2898751580622175
],
[
0.16349958370575768,
0.27662699067954727,
-0.12994227190228363
],
[
0.05097146864787429,
0.3356351287033185,
-0.46254755066606773
],
[
-0.03381081835487693,
-0.08894801627985782,
-0.029294403569526246
],
[
0.4134390039217628,
0.151243153379294,
0.5508802303115761
],
[
0.890126287946697,
-0.5312883281692881,
-0.5788544137378487
],
[
-1.0810974651145195,
-1.111981379912522,
0.34855763166569526
],
[
-2.1071962372519164,
-0.31159883955225864,
0.406576200838455
],
[
1.79022198338014,
0.8339567641642586,
-0.8164029749052983
],
[
0.030851825361116053,
1.162730390707386,
0.7027109672987231
],
[
1.6234046120849481,
-0.029880903074781768,
0.2199340621630287
],
[
0.5565956192056742,
-0.5527535596000817,
-0.02048164682612039
],
[
0.7196706683342451,
0.7015531457245773,
-0.32146547411276066
],
[
-0.9031181734753146,
-0.9197006068069016,
-1.2542156407064677
],
[
-0.46588658666641336,
0.25148188139174926,
0.4514680221194661
],
[
-0.22122327697199334,
0.8280288911610475,
-0.25400003490525674
],
[
0.041183583300055795,
-0.43534524828922555,
0.19660720975178259
],
[
-0.5847519318683294,
-0.6212688437630189,
0.7451991163005244
],
[
0.13237413084902888,
-0.1429471666620715,
0.1517041138037573
],
[
-0.19892675566942533,
0.7590105833928633,
-0.2881089381103464
]
] |
[] | null | null | null | null | null | null | 3.406806
| 1.629323
| null |
CO_1116581871341813737522437
|
11165818713418137375224371395936452913748102572991412357343501821310460904239484117913891377623767287662787517973521441441473136740951827935344839679500516
|
11187856845300294986741319063612253940305100588522682717554878432009471282765693958632041986980413329042840296939407836056770328831982684017586678250024851
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.84988,
-3.30116,
-5.13724
],
[
0.334726,
-3.45344,
-4.57524
],
[
0.685004,
-4.20496,
-3.56485
],
[
-0.27274,
-4.97476,
-2.99313
],
[
-1.59973,
-4.78906,
-3.44641
],
[
-1.83428,
-4.03312,
-4.5527
],
[
-0.345067,
-5.76682,
-1.88369
],
[
-1.71823,
-6.04748,
-1.70468
],
[
-2.50875,
-5.49406,
-2.63966
],
[
-3.06156,
-3.99765,
-5.14411
],
[
1.07565,
-2.66889,
-4.80058
],
[
0.323263,
-6.09732,
-1.27275
],
[
-2.06959,
-6.70952,
-0.913679
],
[
-3.94012,
-4.13153,
-4.66618
],
[
-3.19193,
-3.3199,
-5.90657
],
[
-1.82462,
-1.15658,
-7.13158
],
[
-0.765691,
-0.287138,
-7.26813
],
[
-1.11832,
0.943709,
-7.68333
],
[
-2.41678,
1.23213,
-8.0577
],
[
-3.52596,
0.414278,
-7.90249
],
[
-3.20006,
-0.885608,
-7.38338
],
[
-3.99869,
-1.76847,
-7.26047
],
[
0.371024,
-0.738642,
-7.19037
],
[
-4.95731,
0.537104,
-8.49547
],
[
-1.61457,
-2.11073,
-6.75444
],
[
-0.432272,
1.62016,
-7.83247
],
[
-2.39752,
2.27896,
-8.14767
],
[
-5.73874,
0.00144352,
-7.90541
],
[
-4.91919,
0.0261946,
-9.48898
],
[
-5.23515,
1.52322,
-8.63264
],
[
-2.67868,
5.1747,
-5.56318
],
[
-1.63714,
5.79278,
-6.03468
],
[
-1.56346,
7.05169,
-6.3935
],
[
-2.81626,
7.56017,
-6.51105
],
[
-4.03685,
7.11439,
-5.95013
],
[
-3.86677,
5.79476,
-5.42147
],
[
-3.07632,
8.87643,
-6.97571
],
[
-4.47163,
9.04116,
-6.8755
],
[
-4.98004,
8.05895,
-6.18835
],
[
-4.83354,
5.2567,
-4.66668
],
[
-0.721441,
5.16897,
-5.96244
],
[
-2.43202,
9.36546,
-7.57627
],
[
-5.01453,
9.95333,
-7.05023
],
[
-5.65241,
5.8599,
-4.60838
],
[
-5.10452,
4.2568,
-4.79169
],
[
-3.09504,
2.51939,
-4.12662
],
[
-1.80926,
1.90582,
-3.91492
],
[
-1.85934,
0.591767,
-3.40918
],
[
-3.12512,
-0.0329102,
-3.22867
],
[
-4.29036,
0.513178,
-3.62766
],
[
-4.38347,
1.91312,
-4.09491
],
[
-5.4161,
2.52153,
-4.41599
],
[
-0.766194,
2.45713,
-4.16029
],
[
-5.51969,
-0.25851,
-3.68085
],
[
-2.90791,
3.36291,
-4.72098
],
[
-1.0285,
0.0157857,
-3.21966
],
[
-3.07628,
-1.05083,
-2.88429
],
[
-5.66148,
-0.264524,
-4.80331
],
[
-6.40087,
0.260683,
-3.27674
],
[
-5.40864,
-1.30468,
-3.29336
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_8529"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4913589063844470905222189
|
491358906384447090522218940355405075156113504200212714516203712882033759545961966922831939613195110434640200160558200723783006535460572622626876720131896
| 2025-04-16T20:09:39
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.160246
|
[
[
-0.37279859938716586,
-0.5871456304036421,
0.024561731998023306
],
[
-0.6261212869894953,
0.012690591734716409,
0.09034087129714487
],
[
0.9059845407431438,
0.3142683337883792,
0.5487640620412272
],
[
0.4122660049112518,
-0.21526808458332486,
-0.024817710303348506
],
[
-1.9695629078818235,
0.17433844147571095,
-0.5723931622566604
],
[
1.416531818016778,
0.452122820088365,
-1.2527455975842376
],
[
2.4560257618490686,
0.5632606819751955,
-1.086613379130675
],
[
0.4995241220621035,
-0.8445245962848331,
-0.12164064785155404
],
[
-0.4892338202064927,
-0.9612390819332797,
1.890059159790476
],
[
-5.055083684003853,
0.2360169410176807,
-1.6360539211927512
],
[
0.4756738649167772,
0.7434428700925504,
-1.1035253796519064
],
[
-0.4123592377346381,
-0.6415762536196667,
1.1806614476702817
],
[
-1.1104766455071713,
1.1606879414136684,
-0.4337321036241235
],
[
2.759275276836307,
-0.14553600366493694,
0.3735579048464653
],
[
1.2672031898246954,
-0.22128268579433716,
1.7474693133445454
],
[
0.23506379801394567,
0.6679416287912274,
1.9888729433487577
],
[
0.5163233759131933,
-2.0044840207529715,
-1.6273073814360015
],
[
1.2194072745054614,
0.2319966549450567,
-0.36223770552321544
],
[
-3.038605152111978,
0.7538502550286926,
-0.8483623194800356
],
[
2.3828011360025267,
-1.1710085981420095,
-3.086323012044191
],
[
2.0540275094593987,
0.5825880630836898,
2.0187378017050963
],
[
0.3442906038418769,
-0.12495583359475439,
-0.25149445698188044
],
[
-1.3652234102815963,
1.1843864241953423,
1.9253401947239988
],
[
-1.2756635264957012,
0.664624274842832,
1.1234902130877393
],
[
-0.40814814960485146,
-0.05833079072084396,
-0.3141785700933049
],
[
-1.2260376459918623,
0.12996395395423394,
-0.3338099335701425
],
[
0.4100050005338749,
-0.26209567946245843,
0.44654619632674875
],
[
0.22414384936969828,
-0.5487640620412272,
-0.05076548915434647
],
[
0.05954064921967052,
0.32348710863660635,
0.36391199357481735
],
[
-0.3178992102079759,
-0.2433107832937605,
-0.5486469789606956
],
[
0.4747111818101841,
0.17375389335513092,
1.2263151762568258
],
[
-1.8595525126964088,
-1.2809409379404033,
-2.428290080994249
],
[
0.8429634885444118,
0.14163410159596157,
0.3409567715339993
],
[
0.38765557502454817,
1.684270468319821,
1.5320581272183487
],
[
1.8461226497183951,
-1.0843280908551136,
-2.648111396487136
],
[
-0.7090464628785997,
0.8045775837716066,
2.0851325811872945
],
[
-1.1663556297934756,
-0.26269193589109163,
-0.6736613540957157
],
[
0.8222788109838288,
0.4308045929697944,
-0.3331573038064386
],
[
-0.9306066789379007,
-0.6428077941704435,
1.20906493572517
],
[
1.5812590395039616,
-0.3312974173901421,
-2.2085771757611132
],
[
0.6856298467722794,
0.21855508365898985,
0.6934700767575067
],
[
0.3464280205231371,
-0.12832999451925958,
0.8711544924901875
],
[
-1.2101750567850253,
0.07635508050712554,
-0.6257223372336099
],
[
-1.0267839249790265,
0.15833838805950906,
0.7669462144066719
],
[
0.1921337687933974,
0.1137054504787845,
0.44823739637887194
],
[
-0.289249414042932,
-1.5805348589688217,
-1.2740937459344996
],
[
0.3482059487830615,
1.6996560523837514,
-0.3023553471648082
],
[
-0.39503354366219506,
-1.0425684587988424,
-0.3594962268746199
],
[
-0.24020851530071205,
1.0289608029948363,
1.075650933664605
],
[
-0.3758457949682606,
0.5169998559340425,
-1.393700617313116
],
[
-0.16719767448640027,
-0.5867076529542461,
2.0743826198303372
],
[
1.9283019630204092,
0.5952503814226631,
-1.7414807305958735
],
[
0.1639930672081464,
-0.3825086895325867,
1.2381188853385676
],
[
-1.5348724575614971,
-2.1788467461268666,
0.1812081828156429
],
[
0.9075413120731752,
-0.22028617868670153,
0.3416449598629017
],
[
-1.2781092619556944,
-0.22540444387008854,
0.3915089092971548
],
[
-0.9434077624093559,
0.14308029446104636,
-0.511475269097107
],
[
0.21885993330941103,
1.3243961064591878,
0.8894801627985781
],
[
-0.22386978823304654,
-0.031916023834940514,
0.30070100660100063
],
[
1.633330655467794,
0.7026849488363827,
-1.2335830000705654
]
] |
[] | null | null | null | null | null | null | 5.318482
| 1.714658
| null |
CO_4838246424179492954052273
|
4838246424179492954052273504266600109969944753340275847892531624284405929307984730021347924737866536270433036810561281659725419021926831421647065947667965
|
246554062148980109440985297320099277428636665778421443744780521258962776594147349499878347712430323894217648807380753976357612469810180036022346900593339
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.4326,
-0.997859,
-4.27374
],
[
-1.22939,
-1.58267,
-3.34283
],
[
-0.871688,
-2.09629,
-2.1766
],
[
0.448282,
-1.94767,
-1.96959
],
[
1.45442,
-1.45738,
-2.84058
],
[
0.905444,
-1.02447,
-4.07146
],
[
1.13974,
-2.4576,
-0.918209
],
[
2.51768,
-2.2691,
-1.21719
],
[
2.72914,
-1.67126,
-2.41269
],
[
1.74283,
-0.688193,
-5.11239
],
[
-2.32298,
-1.74889,
-3.42895
],
[
0.734485,
-2.73519,
-0.0642586
],
[
3.32493,
-2.85056,
-0.662289
],
[
2.69341,
-0.684601,
-4.99597
],
[
1.2845,
-0.655185,
-6.11647
],
[
-1.31068,
-0.535262,
-7.11551
],
[
-2.64334,
-0.241852,
-7.17479
],
[
-3.17125,
-0.745447,
-8.37312
],
[
-2.36283,
-1.00269,
-9.4648
],
[
-1.046,
-0.927654,
-9.39999
],
[
-0.488355,
-0.892757,
-8.13276
],
[
0.711144,
-1.08916,
-7.84717
],
[
-3.31345,
0.189098,
-6.29594
],
[
-0.0726905,
-1.26079,
-10.5839
],
[
-0.884398,
-0.499455,
-6.15053
],
[
-4.15831,
-0.77833,
-8.41332
],
[
-2.92992,
-1.08798,
-10.415
],
[
0.37339,
-2.22243,
-10.3804
],
[
0.743208,
-0.552423,
-10.7249
],
[
-0.636555,
-1.26846,
-11.5031
],
[
-5.51544,
2.99791,
-5.8974
],
[
-5.43578,
2.56941,
-7.12482
],
[
-6.48742,
2.11645,
-7.9137
],
[
-7.67317,
2.34174,
-7.35975
],
[
-7.89579,
3.00353,
-6.06465
],
[
-6.71837,
3.09258,
-5.3089
],
[
-8.91175,
2.35975,
-7.92903
],
[
-9.7565,
3.00759,
-7.03371
],
[
-9.14739,
3.48069,
-5.97619
],
[
-6.84148,
3.33379,
-3.94998
],
[
-4.53708,
2.53453,
-7.7317
],
[
-9.14997,
2.21264,
-8.92588
],
[
-10.7824,
3.18057,
-7.18885
],
[
-7.7571,
3.50628,
-3.63221
],
[
-6.01844,
3.29171,
-3.36458
],
[
-2.87392,
3.87712,
-4.11665
],
[
-1.8323,
3.59013,
-5.09127
],
[
-0.563233,
3.32788,
-4.4841
],
[
-0.53389,
2.58004,
-3.29677
],
[
-1.64518,
2.50183,
-2.47536
],
[
-2.97814,
3.07616,
-2.96495
],
[
-4.04906,
2.92447,
-2.29785
],
[
-1.97587,
3.80505,
-6.29321
],
[
-1.5337,
2.10717,
-1.04755
],
[
-3.80242,
4.02188,
-4.60599
],
[
0.291034,
3.34539,
-5.08764
],
[
0.483556,
2.2844,
-2.91998
],
[
-1.74992,
2.96845,
-0.46964
],
[
-0.526813,
1.71124,
-0.856095
],
[
-2.38738,
1.40816,
-0.616181
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_4196"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4913709749103224121876870
|
4913709749103224121876870923503132926744490245476255476941835617753841308777450726002946835964915037537709924218347136585086281345388064733451526046481269
| 2025-04-16T20:24:05
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.877466
|
[
[
1.113377704058121,
-1.6456547337963425,
-4.4103028231059325
],
[
0.30021923140666495,
2.6029606915058388,
4.432288423783533
],
[
-0.46784664416272015,
-1.0727021745993648,
-0.46645899283790115
],
[
0.5959181886227322,
0.4123622732219111,
-0.5189685862511295
],
[
-1.7799967276803803,
-0.9566641689717671,
0.04310058024118932
],
[
2.278415065093019,
1.805681286420702,
-0.23219005884845334
],
[
0.17594508152522792,
0.2644789706128351,
1.484513723701738
],
[
-0.6355443067670943,
-0.5004737959375265,
-0.7257112880075977
],
[
-0.2719414992530882,
0.035924601599511344,
0.33046916300564083
],
[
-1.0468224773914905,
-0.6011262175011934,
0.22536021248410992
],
[
-0.20040633889451356,
-0.3396350336471092,
0.019771559624748174
],
[
-0.3738072484438937,
0.324342682406565,
0.3284648741233554
],
[
0.05707930268227284,
-0.43270740984895245,
-0.911335671164477
],
[
0.3985590453093133,
-0.15605570163018187,
-0.10793412189065454
],
[
-0.13367895673539773,
0.4770008064961354,
0.30093517276206383
],
[
-2.0744736844485288,
-1.7635704051228358,
-0.5493928415477857
],
[
0.7177626477626189,
2.408251528581785,
1.9444204004402597
],
[
-0.05426800782639738,
-0.5135697553155055,
-0.2804742539776079
],
[
0.8115071675749214,
0.8558729822756183,
2.6871607720496202
],
[
0.5826227543668103,
0.2726327230692636,
-2.7611529425352024
],
[
-0.9610612891072874,
-1.733991749852241,
-1.188237156621715
],
[
0.5751251008023978,
2.069751333533754,
2.68714776281845
],
[
1.038821800221831,
-0.14838198980393286,
-2.226482214261668
],
[
-0.43933040943769003,
-1.3095265552316742,
0.7685246677886535
],
[
0.5990404041035748,
-0.6889385278998947,
-0.8027953191012922
],
[
-0.5076245366707344,
0.14837375062419175,
-0.12697052986197596
],
[
-0.1973006017731531,
0.11120811173514933,
0.09443314178224385
],
[
-0.3555622353687581,
-0.8517750744570123,
0.3576133574832562
],
[
-0.6770957911246427,
0.5163624036067038,
-0.08547064878806925
],
[
0.7887540222582801,
0.4838263164500887,
-0.13554491412624026
],
[
-0.917545410843042,
-1.4846785072965603,
1.8008158339630551
],
[
1.1697727211808426,
5.017703826441543,
0.16446920506897494
],
[
-0.41856680920800804,
-2.775710272214632,
-1.1815504118002436
],
[
-0.33243182234818164,
2.023455816209481,
3.13375033248027
],
[
-0.851827111381693,
-0.09082611561979251,
1.6925053116505435
],
[
2.7049227090073034,
1.9318881744129883,
-1.983768988319658
],
[
0.11853924714058361,
-0.11352852493487008,
-2.8095733009506048
],
[
0.14137608517775302,
-1.6599085147484673,
0.6812500722783196
],
[
-0.5786506024495159,
-0.8429027787989509,
-0.13830850846782508
],
[
-0.8015074052154446,
-1.1859041678318634,
-1.3404581705439673
],
[
-0.5171342846561344,
-2.169341334551857,
-1.423465738230483
],
[
0.07327796369433945,
-0.12426504341961794,
0.5312709825277279
],
[
0.22203722120220748,
1.0236443638566235,
-0.14632176122761567
],
[
-0.11417898649337897,
-0.21589209403845439,
0.38221294634398467
],
[
-0.05868247360347778,
0.6860678242216753,
0.3906117059874516
],
[
-1.4024471570698656,
-1.7938428860558397,
-0.6602531731696523
],
[
-0.8955554737550513,
0.6406742802585345,
0.6525430354961268
],
[
0.1467380566250614,
0.2562332862561373,
-1.670619448411914
],
[
-1.1453327122224681,
-1.29168656288697,
3.2379933018469056
],
[
-0.06239530817944657,
-0.1488880488964528,
-2.369596766364796
],
[
2.499754124222427,
2.2783977194514584,
1.5412296351933241
],
[
-0.7381654586478481,
-0.5983292327996051,
-1.1497731964618887
],
[
0.9408319346376607,
0.5744572936023286,
-0.40591880102332195
],
[
1.6472635420510546,
-2.189674762870845,
3.7167633637821855
],
[
0.7109848383229563,
0.8644937661310562,
-0.06039275386131717
],
[
0.16368995212188128,
-0.36773844210300566,
-0.43386219593582526
],
[
0.5425716680042224,
0.4870179144971724,
-0.23702905920272058
],
[
-1.4669209067492677,
-0.07516647041921028,
-1.7030991622334584
],
[
0.1598903893381113,
0.4715412658150507,
-0.32024477458795897
],
[
-0.7966853168616986,
0.7984328902488925,
-0.06591690705721376
]
] |
[] | null | null | null | null | null | null | 5.154878
| 1.890327
| null |
CO_3616313521645275834827407
|
3616313521645275834827407598863946191017371636211446946386695598257781211169104476357550033952958201932822139260882893128588024111752372873705158483633456
|
9110784982299732238237843309383992559420412790884386416762259403813680640183202839086286210975169745400105995589898172054166302461196583257388989912401441
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.33406,
-3.12115,
-6.66489
],
[
-5.83451,
-2.88171,
-5.53124
],
[
-7.01459,
-3.15533,
-4.96232
],
[
-7.70154,
-3.88354,
-5.85215
],
[
-7.31584,
-4.17706,
-7.18777
],
[
-6.06274,
-3.84233,
-7.6034
],
[
-8.95328,
-4.40208,
-5.76094
],
[
-9.27065,
-4.95322,
-6.94695
],
[
-8.33816,
-4.84417,
-7.86986
],
[
-5.5743,
-3.97462,
-8.86431
],
[
-5.18729,
-2.21457,
-4.92603
],
[
-9.36219,
-4.69983,
-4.88945
],
[
-10.2828,
-5.34744,
-6.94807
],
[
-6.28161,
-4.30303,
-9.51858
],
[
-4.60235,
-3.90135,
-9.18297
],
[
-3.11076,
-1.69591,
-7.73862
],
[
-2.77439,
-0.849238,
-6.76536
],
[
-1.89762,
0.163348,
-7.20013
],
[
-1.62512,
0.318525,
-8.55739
],
[
-2.05554,
-0.512182,
-9.4973
],
[
-2.79441,
-1.68117,
-9.13733
],
[
-3.1359,
-2.60307,
-9.9758
],
[
-3.24097,
-0.888086,
-5.56927
],
[
-1.55829,
-0.264441,
-10.9492
],
[
-3.97596,
-2.2181,
-7.32517
],
[
-1.46775,
0.773753,
-6.48034
],
[
-0.923295,
1.12051,
-8.79246
],
[
-0.837278,
0.580441,
-11.0926
],
[
-2.36925,
-0.16198,
-11.6598
],
[
-1.22281,
-1.2776,
-11.2503
],
[
0.221899,
4.957,
-3.37633
],
[
0.575913,
4.87165,
-4.64022
],
[
1.16281,
5.92293,
-5.34471
],
[
1.34564,
6.9789,
-4.62271
],
[
1.0155,
7.12391,
-3.24435
],
[
0.42975,
5.98301,
-2.53169
],
[
1.82674,
8.26366,
-4.89057
],
[
1.67449,
9.08359,
-3.81466
],
[
1.26314,
8.41959,
-2.75551
],
[
0.407601,
5.91931,
-1.17849
],
[
0.198228,
4.08652,
-5.18278
],
[
1.99376,
8.58554,
-5.85372
],
[
2.00685,
10.0879,
-3.80515
],
[
0.530161,
6.80332,
-0.702813
],
[
0.0564309,
5.01422,
-0.810208
],
[
-1.0157,
2.53137,
-2.85532
],
[
-1.43085,
1.70492,
-3.89772
],
[
-1.97148,
0.511732,
-3.48051
],
[
-2.07302,
0.145656,
-2.22451
],
[
-1.76486,
0.960243,
-1.15587
],
[
-1.32808,
2.25793,
-1.51954
],
[
-0.985539,
3.11254,
-0.640981
],
[
-1.50688,
1.99845,
-5.09295
],
[
-1.77664,
0.620138,
0.224647
],
[
-0.732136,
3.49131,
-3.07047
],
[
-2.51378,
0.0173645,
-4.20832
],
[
-2.57298,
-0.834225,
-2.03472
],
[
-0.738313,
0.664807,
0.82722
],
[
-2.13826,
-0.421752,
0.420371
],
[
-2.33163,
1.23242,
0.913717
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_14231"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4913496236110536976089179
|
4913496236110536976089179052695468761890447437928309608362633915079269154454257049820928924298066414286302763256191636600240010408729590461773940443968452
| 2025-04-16T18:26:34
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.12477
|
[
[
-0.8257132480127557,
0.5280750480702541,
1.8743873726408018
],
[
-1.866083146743838,
0.745901614783714,
-1.1429433500975454
],
[
1.972290510017171,
0.1195964639936801,
0.010150409256427458
],
[
-2.3239560470094216,
-1.7184674006558285,
1.0229635474253842
],
[
0.3025990534287296,
1.9496067472667709,
2.3978224615936923
],
[
-0.06691254688277136,
-0.40087902486799504,
-1.5039061509660834
],
[
0.9325927548965478,
-0.17190961801623872,
-3.6578532286332295
],
[
-2.393516406076363,
1.656209556685747,
3.590738605026281
],
[
2.0080875777871108,
-1.2773156988543137,
-1.3361564514370285
],
[
1.4601170788472646,
-1.0167191164636988,
-1.601891680139864
],
[
0.90790123413555,
-0.29697472915282264,
0.4554705289094908
],
[
-0.09080096443953015,
0.3321603630577639,
0.5291027773326981
],
[
0.29230788429104076,
-0.30857289238207525,
-0.42026885028610633
],
[
0.4517715708467703,
-0.2075197864983669,
0.28992892955105426
],
[
-0.6951309219368994,
0.28125177236054555,
-0.3446921554439964
],
[
0.8866614960450395,
-0.2705907074165847,
-0.5142939358506455
],
[
-0.6120062711698523,
0.6857122385696907,
-0.9449645337393872
],
[
-0.7347396944397013,
0.15782192158205302,
3.7493818427362116
],
[
3.885792304376308,
-2.70901628041552,
1.124556970043694
],
[
-2.0641400184890175,
1.5881279135618156,
-2.1978402236353265
],
[
0.006488137225606758,
-0.3473204537814113,
0.09461960742901639
],
[
-0.6638003568687207,
0.21079290906078363,
0.8452747952823133
],
[
-0.23405254711098383,
-0.14867209565902784,
-0.29695434802398935
],
[
3.8057421685758124,
0.3435286965363435,
0.6565195238238112
],
[
0.06212211432487282,
-0.2012931348192807,
-0.5015752441766016
],
[
-0.051965373909275886,
0.38552162747159996,
-0.4483848343321339
],
[
-0.8426816218690579,
0.23982127385287977,
-0.5111717203698029
],
[
-0.029449863882009878,
0.5744312751399883,
-0.5899599607467907
],
[
-1.9506344765292147,
-1.4299096440701111,
-1.370323028900306
],
[
-1.545592064045724,
0.7828088036135089,
0.7646522533103305
],
[
-2.555654790560682,
-1.3764503767814598,
1.377122520391919
],
[
2.46273852513288,
0.38449650005538993,
-0.9615599763021441
],
[
0.43010296176868285,
0.2733985331441481,
-0.18131355758812137
],
[
-1.2267921813997327,
-1.30263166271148,
-0.03599476471962251
],
[
1.2901905013023998,
-0.04243554834376982,
-1.5234113249005703
],
[
2.3820205821323164,
1.9556517033505132,
-1.1289020532545335
],
[
-0.8554957145716833,
0.21155915277670712,
2.1497364231783984
],
[
0.8373304914477246,
0.22443135337855924,
-1.6827527246833
],
[
0.09623015024788444,
-1.304465964306475,
0.5484691861347031
],
[
-1.5143569000061265,
-0.9103382967747633,
0.8580758787537686
],
[
-0.22027750586592137,
0.6424478721080688,
0.19879926520395758
],
[
0.07128928588945824,
-0.07561832438185447,
-0.3224290245014318
],
[
-0.6014210934077174,
0.11444741029652364,
0.04087526452132257
],
[
0.3608608952243716,
1.920392350468941,
0.4484325348464246
],
[
-0.901227498545249,
-0.8566795546081694,
0.3007638845516565
],
[
0.39332326340435564,
0.1608686835221087,
-1.2107604721876832
],
[
-1.974059765456315,
-1.3038111663375762,
0.15163689944271141
],
[
1.4535690991582748,
2.2424965778321573,
1.7915272429075482
],
[
0.8444638865393723,
-2.658223905516755,
-2.801095618638039
],
[
1.8594918029509477,
0.9174326641729006,
2.435397457623556
],
[
-1.5512944437086515,
0.4348335518631985,
-0.42883499537062947
],
[
-0.5455637911733633,
-1.0937554470431026,
-0.6347767621280537
],
[
1.019386008853585,
0.34062677070331576,
-0.18534598560983753
],
[
-1.11257546813596,
2.6458347810323555,
2.5683301181308247
],
[
-0.7089337162084582,
-0.06936088418899886,
0.1423678222339596
],
[
0.34126725851792755,
-0.17692424299130333,
0.1913441084613676
],
[
-1.0605472162760283,
0.36064754383318065,
0.2778147334853845
],
[
0.1611913124551291,
-0.7029364606390062,
-1.9285491384126423
],
[
1.0596148880421656,
-0.39894195034675556,
-0.14828225236496148
],
[
-0.21817911687817168,
-0.6332113179772423,
-0.3290784761935488
]
] |
[] | null | null | null | null | null | null | 4.86855
| 1.891917
| null |
CO_1144499362815081851686036
|
11444993628150818516860361856783724907882005501846610665096278605113016002020416775636562324896908120796525228917573757437379272532485344856516948028636442
|
1614530799901903320743763446257147535700185133191955754419919889180713178589746692860621509461172079450644897785792123440552711363843626198928149410938136
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.60087,
0.25152,
-7.91838
],
[
-7.02856,
0.675117,
-6.69277
],
[
-8.2416,
1.23464,
-6.42875
],
[
-8.96511,
1.4439,
-7.528
],
[
-8.80978,
0.83514,
-8.80181
],
[
-7.53046,
0.277743,
-8.89041
],
[
-10.327,
1.78304,
-7.4425
],
[
-10.7578,
1.60943,
-8.82456
],
[
-9.93764,
1.03536,
-9.59303
],
[
-7.23751,
-0.319565,
-10.035
],
[
-6.41407,
0.570406,
-5.82903
],
[
-10.7894,
2.3874,
-6.79305
],
[
-11.7698,
1.98452,
-9.02451
],
[
-7.84339,
-0.148505,
-10.8421
],
[
-6.25989,
-0.65375,
-10.1459
],
[
-4.09511,
-1.00209,
-7.84188
],
[
-3.51875,
-1.43651,
-6.64776
],
[
-2.52269,
-2.34789,
-6.86587
],
[
-2.08327,
-2.75941,
-8.03264
],
[
-2.47764,
-2.33808,
-9.18872
],
[
-3.56875,
-1.32324,
-9.15912
],
[
-3.9665,
-0.813769,
-10.2102
],
[
-3.84601,
-1.03403,
-5.52558
],
[
-1.85631,
-2.60718,
-10.4908
],
[
-4.93283,
-0.370082,
-7.75969
],
[
-2.14099,
-2.75971,
-6.00261
],
[
-1.17291,
-3.40455,
-7.89047
],
[
-1.73169,
-1.65063,
-10.9697
],
[
-2.26218,
-3.25511,
-11.1827
],
[
-0.767281,
-3.0494,
-10.483
],
[
1.96304,
2.08553,
-2.67872
],
[
2.84445,
1.61433,
-3.5103
],
[
3.98121,
2.2602,
-3.86455
],
[
4.15868,
3.47471,
-3.27075
],
[
3.24625,
4.03368,
-2.33965
],
[
2.09712,
3.23285,
-2.04733
],
[
5.23,
4.3538,
-3.39294
],
[
4.95451,
5.30923,
-2.35144
],
[
3.74671,
5.2692,
-1.86058
],
[
1.2934,
3.78119,
-1.16938
],
[
2.73534,
0.5904,
-3.93098
],
[
6.17898,
4.03718,
-3.55087
],
[
5.76976,
6.01367,
-2.13491
],
[
1.35544,
4.75059,
-1.09923
],
[
0.413543,
3.38913,
-0.913509
],
[
-0.676334,
0.405059,
-1.84968
],
[
-1.2016,
-0.313666,
-2.97094
],
[
-2.64292,
-0.427213,
-3.08121
],
[
-3.4168,
0.445341,
-2.27019
],
[
-2.91038,
1.23583,
-1.35398
],
[
-1.39673,
1.32695,
-1.09431
],
[
-0.872496,
2.17368,
-0.345448
],
[
-0.534625,
-0.982786,
-3.73601
],
[
-3.76832,
2.0574,
-0.501537
],
[
0.352333,
0.607086,
-1.96023
],
[
-3.03743,
-0.694756,
-4.00355
],
[
-4.43733,
0.330303,
-2.55481
],
[
-3.70075,
1.98138,
0.67483
],
[
-4.87862,
2.08269,
-0.717256
],
[
-3.44265,
3.13977,
-0.550771
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_19005"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4913230497824203140788846
|
4913230497824203140788846407778909290962448624034259758429468605629673616222327407272193889804828988088482805842238803438695925768108773540217425604950274
| 2025-04-16T18:26:59
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.285931
|
[
[
0.13550501915065172,
1.0879793484035436,
-1.7833747913742364
],
[
-1.1041454863376847,
-2.6159699226760167,
-2.006869046467504
],
[
0.2943186777889113,
0.39263464143441423,
2.304446536664545
],
[
-0.4223724429663241,
-1.7060522577090889,
-3.02050063873348
],
[
-2.0003947857551454,
-3.6560232634486245,
-0.15129258845774068
],
[
2.0341103765378565,
2.1264932634876805,
1.2668779590454409
],
[
-0.26122102548678355,
2.7549432028566376,
0.499415711802352
],
[
0.915351187185672,
2.127356209155302,
-0.9323022154004139
],
[
-1.1342445108550865,
-1.7946581312091712,
0.6764409931557437
],
[
1.069597304760082,
1.363584247154154,
-1.5665152441777597
],
[
0.7838798969798535,
0.777926005514302,
1.8350387847614034
],
[
-0.354164176659003,
-0.7876005370945245,
0.027288293394877004
],
[
1.5920090008609187,
0.9180874621417995,
1.251245199589277
],
[
0.33102465717660745,
0.03285325221254404,
1.5738090864538399
],
[
-1.6816295943922748,
-0.7745089141269353,
0.16497396323837785
],
[
1.7353273642523794,
1.141156749016841,
1.8630736779331372
],
[
0.9614472296320027,
0.31788793554096173,
-0.9221636879084552
],
[
-1.9711543704949752,
-0.9246050869580585,
4.037102672116648
],
[
-1.2175859821416366,
-0.4044153675410884,
-2.153292279698247
],
[
0.8188660560068521,
-0.3169803248463223,
-0.3814085422166286
],
[
-0.6531978334650258,
-0.3239311570605484,
-2.311840116379596
],
[
1.3069030269456883,
0.2957097982420423,
1.390951333125818
],
[
-0.3522778381393272,
-0.4252752360814297,
0.10687473683236304
],
[
0.7570635351277267,
-1.0424904034118214,
-1.9769348055449245
],
[
-1.0571561433510017,
-0.29275757004848996,
-0.7180792057210934
],
[
0.8668007364585679,
0.5392976781597276,
-1.1472103779213638
],
[
0.520026670386304,
0.24770009789057854,
0.7574885033459525
],
[
-0.655556840717218,
2.145989764601387,
0.9829471523459168
],
[
-1.2979917035941164,
-0.6622002214347888,
0.09456063224771158
],
[
0.11286808963246402,
-0.472811834059338,
0.29275063179186583
],
[
-0.15734144731083444,
0.8507386723737881,
1.2852166385850017
],
[
-1.130775382543039,
2.111762477392649,
-0.7519552436882367
],
[
0.3813413278555827,
-1.0895968294790357,
-0.5079410946292087
],
[
-0.15447941645339527,
-2.0931592768192946,
-0.3995963146746155
],
[
-1.675935887550127,
2.98828544594573,
-0.2869740995112678
],
[
0.6209306037525945,
-1.0722338422772382,
1.4352564380810544
],
[
0.9319119384653086,
-1.1566073792366225,
-0.7988665312878985
],
[
0.060505500531458714,
1.980911293872609,
3.7640649283169525
],
[
1.2825540826055053,
-1.1517419267789757,
-0.23482442816041443
],
[
-0.6346553426371322,
-0.323759001568063,
-2.0446738722480413
],
[
0.4307061564539401,
-0.6773212844649259,
0.2557836004986881
],
[
-0.14058599120468424,
-0.7983114707579709,
-1.0385399335464771
],
[
-0.3927231042063714,
0.508257652587683,
-0.4655440102455986
],
[
0.3956887752721331,
-0.3812979637516821,
0.028569746029243438
],
[
0.041919038502209856,
0.19053710248777755,
-0.33633372441715703
],
[
-0.42959646903512383,
-2.5207163320479737,
-0.8482625820410642
],
[
0.28068240167633074,
-0.7376103981179204,
-0.6361557406320926
],
[
-0.2796139101562201,
0.500950801080433,
0.06101719695748571
],
[
-1.6381007068968592,
-0.6416109449027873,
-0.6963321076149459
],
[
-0.6899445751103885,
0.13166686231441022,
-0.9379742401906115
],
[
-0.20053079387270825,
1.7326171077585923,
-0.6890772930323765
],
[
0.4240779531727344,
-2.4852835227507986,
1.027343321919344
],
[
0.24315467251971837,
1.3112047460526273,
2.8328121242309328
],
[
-0.5204559750149198,
-0.9572192295016948,
-0.8843068252032373
],
[
0.8714406955759313,
0.7784984116857898,
0.1995399240985797
],
[
0.6151328230610851,
0.8440389183211464,
-0.5510883780102989
],
[
0.46615978052098705,
0.5435430239315957,
-0.6532715524416568
],
[
0.35074188157916814,
-0.6115336024373357,
0.3829995711887414
],
[
1.4329321221119824,
0.28408648383252727,
0.35443823779565464
],
[
-0.8571565597510759,
1.871568705887263,
1.0811928661431007
]
] |
[] | null | null | null | null | null | null | 4.586779
| 1.935082
| null |
CO_9155467974481630340088475
|
9155467974481630340088475923363915825133942640935562232733710361073841125022508253475398989565853930663102252395910195320264074299855473577269110031178739
|
11510078385860387165550553657969033727002485009382350102611058882421045939086433059970152612557553304334977294350964865243395170744245546017665172922520534
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.79489,
-3.08163,
-6.92081
],
[
-5.64724,
-3.84894,
-5.87534
],
[
-5.89822,
-5.19933,
-5.88221
],
[
-6.53325,
-5.59144,
-6.93107
],
[
-6.70934,
-4.83696,
-8.12648
],
[
-6.22062,
-3.58291,
-8.16164
],
[
-6.98266,
-6.97066,
-7.32649
],
[
-7.66383,
-6.81429,
-8.54939
],
[
-7.36065,
-5.59013,
-9.10309
],
[
-5.95244,
-2.84992,
-9.25364
],
[
-5.3307,
-3.40742,
-4.99263
],
[
-7.22172,
-7.5307,
-6.52612
],
[
-8.39174,
-7.53302,
-9.09523
],
[
-6.25203,
-3.14225,
-10.2172
],
[
-5.12383,
-2.1414,
-9.22674
],
[
-3.92777,
-0.879506,
-6.80875
],
[
-3.40713,
-0.56706,
-5.55096
],
[
-2.08501,
-0.00586467,
-5.56646
],
[
-1.4273,
0.460237,
-6.60455
],
[
-2.04882,
0.336268,
-7.82476
],
[
-3.34013,
-0.386624,
-7.9578
],
[
-3.93073,
-0.629838,
-9.06459
],
[
-3.9441,
-0.746739,
-4.47298
],
[
-1.13018,
0.577839,
-8.99268
],
[
-4.63984,
-1.61637,
-6.77222
],
[
-1.88759,
0.0624743,
-4.53981
],
[
-0.415616,
0.811283,
-6.60991
],
[
-0.839492,
-0.470189,
-9.5246
],
[
-0.132254,
1.08237,
-8.7376
],
[
-1.58226,
1.22174,
-9.78516
],
[
-0.51284,
4.76842,
-4.12305
],
[
-0.807064,
4.13236,
-5.25375
],
[
-1.50858,
4.68574,
-6.2619
],
[
-1.82635,
5.95986,
-6.07708
],
[
-1.55907,
6.72352,
-4.9679
],
[
-0.9262,
6.08252,
-3.88951
],
[
-2.65211,
6.66682,
-6.91904
],
[
-2.72936,
7.88672,
-6.45166
],
[
-2.23341,
8.02704,
-5.2094
],
[
-0.73404,
6.6063,
-2.6048
],
[
-0.555714,
3.10111,
-5.38938
],
[
-2.89391,
6.45241,
-7.85448
],
[
-3.26243,
8.6794,
-6.923
],
[
-1.25968,
7.45855,
-2.39396
],
[
-0.327163,
6.00624,
-1.86764
],
[
0.144884,
3.01232,
-1.94784
],
[
0.079916,
1.62625,
-2.25552
],
[
0.496283,
0.813571,
-1.13991
],
[
1.2311,
1.36445,
-0.0758336
],
[
1.56757,
2.68672,
0.00469189
],
[
0.913988,
3.62933,
-0.952405
],
[
0.92658,
4.90509,
-0.985837
],
[
-0.238181,
1.13243,
-3.37989
],
[
2.44247,
3.06128,
1.14541
],
[
-0.345814,
3.54945,
-2.71023
],
[
0.0470094,
-0.113727,
-0.994959
],
[
1.33363,
0.644905,
0.770157
],
[
3.42116,
3.40539,
0.794246
],
[
2.28043,
2.17192,
1.77657
],
[
2.02567,
3.85177,
1.6757
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_12251"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4922200903318311437303532
|
4922200903318311437303532429617125854581209392470235871699323266417791217470309608091220454589136347956606200160429511564212956062830145703788080186835149
| 2025-04-16T17:08:25
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.671173
|
[
[
0.11836232159666919,
0.6594639464786615,
-0.64766457380731
],
[
-0.6631065312063114,
-0.701900058555782,
2.2987961939262975
],
[
1.8262748993630933,
2.0260403168019563,
-0.3956783678871969
],
[
-1.4253911044436693,
-1.543788117323459,
-1.2896007494893518
],
[
0.13669883293103505,
0.5362101539620053,
1.7922340778011279
],
[
-1.6562702664312077,
-1.629167701493337,
-3.5307053395863
],
[
0.3885874696173719,
1.2085879305822633,
-0.4325352543564671
],
[
-0.7405461479519907,
-2.62426981216259,
-3.158021221433432
],
[
0.05986978276827602,
-0.06271056521480388,
1.15572275151705
],
[
3.246189117484118,
2.6025183776460525,
1.7931794152661606
],
[
0.5167873718249297,
0.24516459873551083,
-0.6550451442911911
],
[
-0.2991377306553842,
0.01564555186681453,
3.4455989492709964
],
[
0.531218945603047,
1.0387697632971504,
0.7875311545282836
],
[
-1.2533440222180656,
-0.23299142748853635,
-0.1402637959127028
],
[
-1.043791326528839,
-1.5576993218547692,
-1.479982174844126
],
[
0.162207767050559,
0.09318165374367272,
1.702045414508674
],
[
-0.07030969078234384,
1.1515988252361038,
-2.865751497553824
],
[
1.5651319292633308,
0.38655282586235606,
1.0519437780621508
],
[
1.723970305440814,
3.4112198876986053,
-2.5152914826500092
],
[
-0.4231326157077014,
-1.700518998051373,
0.9104206885721746
],
[
0.9355415139617882,
0.36644315631949487,
-2.929440356952625
],
[
-0.7688715806198582,
0.04128600931346899,
0.24339317509117162
],
[
-0.04964409342747713,
-0.5839583687669486,
3.190310133197814
],
[
0.007008593200621678,
-1.4684343139753984,
1.4407376608140894
],
[
-0.6964708727474277,
-0.6818528333225379,
-0.01973413640308196
],
[
-1.9123136179122602,
-1.6389289612813607,
0.6605480490761763
],
[
-0.18121078466187696,
-0.42766243000115745,
-0.11413779059467341
],
[
0.16725404782147102,
2.2874651535770725,
0.24018293047941072
],
[
0.1802684826841171,
-0.9460833276200225,
-0.15325828328755456
],
[
-0.4333370566375891,
-0.1821049524843072,
-0.37726510208892694
],
[
-1.6216440294665841,
0.9820018148808838,
0.26192439125205114
],
[
-0.009089983459642351,
-1.6764562567969339,
-1.9930185516816545
],
[
0.7245187751503314,
0.23751083439705614,
1.2601305044785085
],
[
-0.06907034469286488,
-0.7841183995513068,
0.6626338624737949
],
[
-1.1286115137583994,
1.7333586339352924,
0.9944039485964534
],
[
0.7248136510568555,
-0.22134166097564195,
-1.4006388739372109
],
[
2.1678452729672864,
1.5731195972018202,
0.6121406998919442
],
[
0.2894467207156796,
-2.530837513898372,
-1.761766458400571
],
[
0.29015138740406426,
-0.7576272684784343,
-0.2808406806555679
],
[
-0.44771269072167474,
-0.39022012812922924,
-0.00800080726197115
],
[
0.6866315575723831,
-0.4595684367280969,
0.5290637496391877
],
[
-2.0953838553493953,
0.24068855593089164,
-0.9576658797718708
],
[
0.036563831855109995,
1.1469111656044497,
1.3744469551812524
],
[
-0.5783947542365026,
0.8374649201698166,
0.469004465736866
],
[
0.8465974004512814,
-0.47643273673503767,
-0.12210854653264144
],
[
1.0572515443795834,
1.0976365343422056,
1.6085740885509452
],
[
-1.3010228544567681,
-0.20681468616894325,
-1.8180097011596406
],
[
0.18508406642227795,
-0.6752267982465271,
0.2317351693985361
],
[
-1.66519893542434,
0.08743851182307816,
-0.863231870707549
],
[
2.13379577858454,
-2.6308524831347,
1.1952708142743913
],
[
-1.4584909249509923,
3.149252999624732,
-0.3760509071797104
],
[
0.41704256095590214,
-1.2188175226924136,
0.11602109362707617
],
[
2.115795339055404,
-1.140406550019361,
0.8905035556506321
],
[
0.37932446338316617,
1.7873859709850415,
-2.1482880621081186
],
[
-0.7168476651703164,
-0.12869121750475151,
-0.6887173709700016
],
[
-1.3173711216272916,
2.653813776150064,
0.9276058829479797
],
[
-0.2593602717884091,
0.1417750349336385,
0.032805941975188484
],
[
-0.390208419821176,
-0.8339350821123083,
0.5578661874499616
],
[
0.6690257313887423,
-1.0552828140624964,
-1.1511131472724174
],
[
0.38602118194853474,
-0.5697999888434049,
1.8370595520031707
]
] |
[] | null | null | null | null | null | null | 4.575498
| 2.019208
| null |
CO_7687701496719618421296275
|
7687701496719618421296275410240859505778817368822145028029385772931068303039762806196574415319763261658451151306106364829156563011217917520501004597509685
|
3363331233070613613754021636907807862943471787986234818432104555849381618562877119880897276273232825770148854493718188558241146914444591183796422792057054
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.202826,
-1.95461,
-4.0724
],
[
-0.644374,
-2.09218,
-2.85018
],
[
-0.188626,
-1.50965,
-1.72488
],
[
0.758549,
-0.516271,
-2.05013
],
[
1.13558,
-0.0862206,
-3.35959
],
[
0.696346,
-0.951416,
-4.32004
],
[
1.42706,
0.342458,
-1.27774
],
[
2.01961,
1.35373,
-2.00508
],
[
1.89353,
1.07765,
-3.33164
],
[
0.952156,
-0.848129,
-5.65746
],
[
-1.47799,
-2.7979,
-2.61625
],
[
1.35075,
0.369106,
-0.329576
],
[
2.75211,
2.01781,
-1.65041
],
[
1.88757,
-0.440265,
-5.87678
],
[
0.535149,
-1.42521,
-6.31792
],
[
-2.02534,
-3.18882,
-6.30293
],
[
-3.0581,
-3.94493,
-5.78437
],
[
-3.89614,
-4.47391,
-6.78955
],
[
-3.86392,
-4.23014,
-8.09093
],
[
-2.97577,
-3.2262,
-8.58443
],
[
-1.92232,
-2.80827,
-7.59625
],
[
-0.88019,
-2.20509,
-7.95133
],
[
-3.37158,
-4.08401,
-4.65105
],
[
-2.78863,
-2.81409,
-10.0485
],
[
-1.31326,
-2.72428,
-5.6629
],
[
-4.50121,
-5.09153,
-6.35913
],
[
-4.63558,
-4.63575,
-8.72709
],
[
-2.89849,
-1.78403,
-10.1677
],
[
-3.60102,
-3.14351,
-10.6975
],
[
-1.75006,
-3.05649,
-10.336
],
[
-5.08564,
3.54529,
-5.87302
],
[
-6.28206,
4.11672,
-6.24014
],
[
-7.14629,
3.57212,
-7.1765
],
[
-6.67982,
2.42442,
-7.6826
],
[
-5.39728,
1.82423,
-7.51677
],
[
-4.64898,
2.40834,
-6.45541
],
[
-7.39134,
1.45067,
-8.40954
],
[
-6.45802,
0.570487,
-8.83072
],
[
-5.26908,
0.719648,
-8.28836
],
[
-3.42228,
1.95884,
-6.1033
],
[
-6.62358,
5.11716,
-5.92448
],
[
-8.27926,
1.59561,
-8.76729
],
[
-6.6554,
-0.223316,
-9.63739
],
[
-3.00893,
1.09492,
-6.5002
],
[
-3.09899,
2.37754,
-5.22289
],
[
-3.5868,
4.6949,
-3.77425
],
[
-3.97636,
5.99401,
-3.34227
],
[
-2.91146,
6.71321,
-2.82292
],
[
-1.59223,
6.36835,
-2.76534
],
[
-1.28966,
5.22845,
-3.36135
],
[
-2.26045,
4.17388,
-3.70166
],
[
-2.00269,
3.03887,
-4.0363
],
[
-5.10747,
6.50194,
-3.56025
],
[
0.117791,
4.76354,
-3.20394
],
[
-4.28771,
4.09076,
-4.18831
],
[
-3.0933,
7.57754,
-2.45259
],
[
-0.853373,
7.04322,
-2.33717
],
[
0.824005,
5.61839,
-3.42319
],
[
0.249331,
4.04649,
-3.96825
],
[
0.319384,
4.23668,
-2.32351
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_2992"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4922819989311791997683619
|
4922819989311791997683619678528499227374643697155119215338085950220446045665721239825491527356455474201257649693578225246056188272630747226071832781591509
| 2025-04-16T21:12:08
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.638526
|
[
[
-0.23844446355403592,
1.0720430402200756,
-1.0918560992922566
],
[
1.8809657072025217,
-1.8154382097983355,
-0.28576554193555825
],
[
-2.2137678589980143,
1.8433690291207072,
0.47107293349292434
],
[
0.17027349037606934,
0.29320075119035405,
-1.2552997433039825
],
[
-0.09794476691611388,
0.45333701499758167,
-0.6813888374108015
],
[
0.1769229420681863,
-1.7854909596445856,
0.8737693479553932
],
[
0.8741249336073781,
-1.6701858073729081,
1.1424099716195681
],
[
0.32396801654886387,
1.4448399050430856,
0.42721664701305934
],
[
0.4928287044198519,
-1.297584081017451,
-0.35030910782224023
],
[
-0.8920082900559827,
1.442090620855788,
-0.38015792146013555
],
[
-0.01406297889496238,
0.3010687342020776,
-0.24241357998405721
],
[
-0.987799595572393,
0.8699142791186304,
0.6649495056220864
],
[
-0.0811264328593078,
-0.20299040584594993,
-0.0746196490690238
],
[
-0.20368162966212533,
-0.09841786928966936,
0.298239660063603
],
[
1.0201362078510654,
-1.0500184118489642,
0.42980201488761266
],
[
-2.218507555554349,
-0.3027629697414738,
-1.0496498169658093
],
[
-0.9630473650659346,
1.196060040965382,
0.6086368802967762
],
[
1.0660241025986732,
0.3164564864712031,
2.877416441503083
],
[
0.8533448550182138,
-0.40697688515849645,
-1.8283910676334423
],
[
-0.44152029668467,
-0.4912806059106007,
1.4947303065807178
],
[
-1.8478225225912983,
-1.1248345003086577,
-1.1159145041363057
],
[
0.5002266205452931,
1.3232166028330916,
1.4191206550196438
],
[
1.538081401250141,
-1.1049520586702357,
-2.008946187044342
],
[
2.220610714593528,
2.194089228647925,
1.137800367374935
],
[
0.8129642014659814,
-0.3019043604842421,
-0.44460782088239226
],
[
0.1590287445936065,
0.1299110497474752,
-0.06540217514391371
],
[
1.2069357582236508,
0.03975785829201209,
0.28646847405978687
],
[
-0.4537012734703466,
-0.48503617494891527,
-1.1102121244733776
],
[
-1.2028378504050448,
0.8268537239453414,
0.09701157140017312
],
[
-1.00290331296097,
-1.6119868435279219,
0.09646561733206464
],
[
-2.1875976222940063,
-2.0909563803411446,
-0.09795170517273798
],
[
-0.631064794834163,
-1.6209935679080754,
-1.5905216120971284
],
[
1.4917598654635271,
1.424029471581191,
1.3148603400114474
],
[
0.09465082958382483,
-0.5811093471406796,
-0.9844388775200971
],
[
-1.2027944863011444,
-1.750877731911132,
-0.8155053379545562
],
[
0.7920063300508245,
3.048656951396136,
1.3587144582861173
],
[
-0.5540111186131988,
-0.10025217088466444,
-0.043830701658563606
],
[
0.5271644018883416,
-0.8298024830105818,
-1.7959286994534585
],
[
0.3413596240592358,
1.068417801133986,
1.423396355664242
],
[
0.8237661997476192,
1.4680180185779526,
1.254957166883168
],
[
0.6821086815355513,
0.35402411060340405,
-0.5185653000848539
],
[
-0.41532490880039963,
0.449416900004968,
1.0123610240216891
],
[
0.1950656158581165,
0.21691592053154743,
0.23891583136343536
],
[
0.32299535969837356,
-0.3753488423375597,
-0.43414839902156915
],
[
-0.26209351125726343,
-0.6483627358801096,
-0.5074684258966922
],
[
0.1942620790128385,
0.152410515056298,
-0.07368905539931707
],
[
3.6991141734946438,
0.07832858087564153,
0.3991873911748329
],
[
-2.146367032305322,
-0.2919163064328184,
-0.4056148186549788
],
[
2.035506700683456,
0.6947926819264748,
1.1087550905823178
],
[
-1.00439070172476,
0.3885774958734748,
1.5683018452584645
],
[
0.014958968009756438,
0.41658506965975095,
0.7647172994661813
],
[
-0.5956276491265982,
-0.27034049653707826,
-0.3057824122960721
],
[
-1.0622384163281513,
-0.12302656461221702,
-0.7884287914790257
],
[
-1.9270357311865118,
-0.7878650581283181,
0.3959415879978735
],
[
-1.1159535318298164,
-0.5557153278964921,
-0.8053234463586969
],
[
-0.5028544852416691,
0.3144235772803433,
0.8353010513851769
],
[
-0.6015555221298092,
-0.3395626155935952,
-0.8267930141998805
],
[
0.12916258531415092,
0.11606402408993775,
-0.6941378839575759
],
[
0.1463161238941086,
0.02707225342924425,
0.0722589072526755
],
[
2.2814722344180107,
0.15203281371132382,
-1.3997325641656884
]
] |
[] | null | null | null | null | null | null | 3.721415
| 1.642464
| null |
CO_1766886544129173890277756
|
1766886544129173890277756475874214393520949891390285347567859219830036862063702583793305502119582622583350273984871015278841328809157678867699870638006105
|
1561727196975669228294814630666048085439975451008032336042813238171911968353464933088664456506339750866592921748984035689796889066229112355655067480747984
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.96763,
-0.0925233,
-7.81945
],
[
-7.56319,
0.250667,
-6.64699
],
[
-8.43801,
1.1683,
-6.40698
],
[
-8.87411,
1.79781,
-7.51308
],
[
-8.36836,
1.57178,
-8.7958
],
[
-7.32518,
0.643843,
-8.94365
],
[
-9.88097,
2.76319,
-7.74958
],
[
-9.93029,
2.98566,
-9.10256
],
[
-9.01155,
2.35834,
-9.76488
],
[
-6.82547,
0.319585,
-10.1615
],
[
-7.23592,
-0.370099,
-5.79374
],
[
-10.016,
3.42074,
-7.02081
],
[
-10.5674,
3.77646,
-9.49699
],
[
-7.04829,
0.952584,
-10.9304
],
[
-6.02763,
-0.233633,
-10.3484
],
[
-4.19842,
-1.04539,
-7.8691
],
[
-3.69011,
-0.658906,
-6.67908
],
[
-2.34062,
-0.647463,
-6.79791
],
[
-1.6188,
-1.16627,
-7.79518
],
[
-2.0635,
-1.54761,
-9.0352
],
[
-3.5082,
-1.54982,
-9.05431
],
[
-4.17921,
-2.07176,
-9.98783
],
[
-4.34253,
-0.254987,
-5.64719
],
[
-1.28971,
-2.16742,
-10.195
],
[
-5.27113,
-0.92675,
-7.87832
],
[
-1.83338,
-0.480157,
-5.90802
],
[
-0.59247,
-1.26843,
-7.55501
],
[
-2.04827,
-2.46331,
-10.8748
],
[
-0.518373,
-2.98387,
-9.97968
],
[
-0.655362,
-1.26327,
-10.5966
],
[
1.74336,
1.35408,
-2.1731
],
[
1.9635,
0.910723,
-3.38514
],
[
2.89847,
1.27568,
-4.24877
],
[
3.67487,
2.24975,
-3.60398
],
[
3.49898,
2.85415,
-2.32392
],
[
2.41319,
2.27447,
-1.58448
],
[
4.7612,
2.92889,
-4.14934
],
[
5.07565,
3.93966,
-3.21976
],
[
4.3378,
3.88962,
-2.16111
],
[
1.88391,
2.68659,
-0.416584
],
[
1.18353,
0.164884,
-3.65963
],
[
5.17981,
2.70339,
-5.0763
],
[
5.84179,
4.65436,
-3.47898
],
[
2.20825,
3.54146,
0.0432125
],
[
0.938811,
2.44157,
-0.107369
],
[
-0.907674,
0.883283,
-2.12561
],
[
-1.56647,
0.340216,
-3.23611
],
[
-2.8959,
0.30183,
-3.26583
],
[
-3.67357,
0.59221,
-2.14155
],
[
-3.02722,
1.06334,
-1.02385
],
[
-1.57599,
1.32032,
-1.02973
],
[
-0.938347,
1.87114,
-0.095492
],
[
-0.828703,
-0.103562,
-4.14807
],
[
-3.64377,
1.16548,
0.407442
],
[
0.261134,
1.08296,
-1.98167
],
[
-3.27867,
-0.019709,
-4.20434
],
[
-4.72868,
0.438776,
-2.04169
],
[
-3.17525,
1.88039,
1.10417
],
[
-3.4212,
0.182707,
0.861888
],
[
-4.82644,
1.22372,
0.65005
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_19646"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4924427619342809610050778
|
4924427619342809610050778264686990678129014759449452406210155429025632922198924066014994699344391644667661398469445753649857572254646488858489360036029924
| 2025-04-16T15:46:01
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.233997
|
[
[
-0.5866512796191753,
0.9843044487980052,
-0.523461107415231
],
[
-1.4766344660230002,
0.12630315630294583,
-1.426228031648951
],
[
1.4216054181731477,
-0.22187460581258026,
1.2858801093746808
],
[
-0.9193450211549167,
0.54385958189007,
-1.4340335703510576
],
[
2.273341464936649,
0.04117118116634022,
-0.8429981798275322
],
[
-2.902246727396563,
-0.24913458244761016,
2.895026604097114
],
[
-1.3187327544897702,
1.140497614637552,
1.0851693544707852
],
[
1.2687469519235564,
-0.08489433984723035,
-0.14423551418895816
],
[
-0.9390236515050059,
-0.3568766013579851,
0.14364749694006612
],
[
0.36475759360087884,
-0.27082183809037486,
-2.962128218472892
],
[
0.474195148973767,
-0.07483126589605868,
0.5482046651009095
],
[
-0.12602042234551397,
-0.7437637644614147,
-0.1454015749428451
],
[
1.3659172359440057,
-0.4705438914253371,
0.5878958294011225
],
[
0.44170676233144257,
-0.37998186319829913,
0.7531954570597936
],
[
0.2573603193165137,
0.19371265581641803,
0.0824854638755524
],
[
0.10404392812973232,
0.4605267834243,
1.2742238382462014
],
[
-0.13904439731101814,
-1.5272880757892833,
-1.1897895915413563
],
[
-0.11895901166634135,
-0.585818688824284,
-3.63741139005449
],
[
0.41802042149886054,
-0.46402626660907786,
1.7097555521821997
],
[
0.2253155474570923,
0.6437401224043063,
0.6495205574542554
],
[
0.3121408908510161,
0.12884776191983263,
-0.9085126680005485
],
[
-0.02524757866531509,
-0.6276650490883564,
0.20553024141140763
],
[
-0.09662953364480889,
0.2847022541079157,
-0.41747793655906407
],
[
2.244083704034919,
2.233637291405266,
-1.389346861281496
],
[
0.335671988191634,
0.23397362444188474,
-0.015079129941664984
],
[
0.9105854721669968,
-0.1992845095266052,
1.1771576280751135
],
[
-1.1631119948217112,
0.85452435864431,
0.35238928388635166
],
[
-0.03279904708266829,
1.0915525505649524,
1.208032870052336
],
[
-0.30328637447555395,
-1.0330673836342223,
1.529178750719349
],
[
-2.3832564590934835,
-1.7985001908147638,
-0.47595573159213106
],
[
1.2006306175165047,
1.3788614209583328,
-0.602552896519523
],
[
-0.24436669922373994,
-0.2740038960346004,
-0.08472738804721307
],
[
-1.1860429329643452,
-0.18739493951914057,
-0.29245098583391277
],
[
0.6494771933503548,
1.401263317033379,
1.4196627063184009
],
[
0.9010280236673059,
-1.756645157729911,
-0.8497239523425142
],
[
-0.19969516759054384,
-2.6458607994946957,
-0.9652242430817444
],
[
-0.23648657426292413,
0.19348239242470583,
-0.1857666174176733
],
[
0.4724258935346227,
0.26128433707847837,
0.6825163041122169
],
[
0.3116461064255103,
1.2831048067250428,
-0.8304572809794806
],
[
-0.4083896876635778,
1.361333650161713,
4.359133180503233
],
[
0.6939947824147039,
0.8912580910585025,
0.4007879602498038
],
[
0.6136931348115854,
-0.3191381226564158,
-0.5898168592039187
],
[
-1.1649853241102173,
-1.3643648010243645,
0.07145320220220248
],
[
-1.3497857892929852,
-0.6947970183368648,
-2.326531874781117
],
[
-0.05065664525355598,
0.20339325837118644,
-0.3983730133035797
],
[
-0.014018574052568174,
-1.1895207340971727,
-1.2833649913484464
],
[
0.3715757316571692,
-1.0044340658286608,
0.41231847547697154
],
[
1.1446041952769381,
0.003914815899116975,
0.4464291132462172
],
[
1.6694616268377682,
-0.37053499316355487,
-1.8708488617625132
],
[
-1.6428230578116338,
0.5027287293403574,
-0.19731534556847927
],
[
-0.10015720349712216,
1.9985995118536608,
2.830557190828102
],
[
-0.3420126874639787,
-0.05548176909457499,
-0.4486276733139772
],
[
-1.488733051011266,
2.0324061672545635,
0.6807860763665832
],
[
-1.1815070476963432,
-1.103369268877864,
-2.3895095628759484
],
[
0.9021684995998918,
-0.2243572007608892,
-0.1564173582567128
],
[
-0.773611277176193,
0.07458365686278631,
-0.13558524274286782
],
[
-0.5797563870989811,
0.11261094049633352,
0.7252429556854714
],
[
1.1913160079986571,
-0.37775338189884766,
2.7844654847921615
],
[
1.031727432823694,
0.0754175485807947,
-0.8570741679536649
],
[
-0.07721108791812326,
-0.07956185599057441,
-0.3242013154278491
]
] |
[] | null | null | null | null | null | null | 4.584981
| 1.68262
| null |
CO_7647880205241604491028173
|
764788020524160449102817344507867480404408990714781712749574019807488301741983217251768007218200967895044526193062319342584170610608351680368985746867684
|
3556436987324002479754768807716224599259535021500386308711328343724781418840770970883069510308613050764917069488040927778795792447965628167450139407779924
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.61414,
0.0905858,
-7.5902
],
[
-7.1051,
0.630257,
-6.43869
],
[
-8.28103,
1.28747,
-6.29686
],
[
-8.94795,
1.42267,
-7.42252
],
[
-8.62245,
0.947183,
-8.67917
],
[
-7.28943,
0.318569,
-8.77719
],
[
-10.1336,
2.09475,
-7.66988
],
[
-10.4915,
1.98183,
-9.00845
],
[
-9.51518,
1.32991,
-9.66242
],
[
-7.0047,
-0.354727,
-9.85213
],
[
-6.53869,
0.439968,
-5.55124
],
[
-10.4697,
2.85193,
-7.05658
],
[
-11.451,
2.4012,
-9.4444
],
[
-7.54182,
-0.0761459,
-10.6982
],
[
-6.06689,
-0.749233,
-10.0131
],
[
-4.17444,
-1.08224,
-7.80594
],
[
-3.44881,
-1.06193,
-6.60075
],
[
-2.16478,
-1.55978,
-6.75188
],
[
-1.70688,
-2.12831,
-8.04063
],
[
-2.46004,
-2.15849,
-9.17822
],
[
-3.70782,
-1.36326,
-9.0698
],
[
-4.30495,
-0.918186,
-10.0695
],
[
-3.94817,
-0.773299,
-5.51032
],
[
-2.06147,
-2.74549,
-10.5099
],
[
-5.18098,
-0.682865,
-7.7192
],
[
-1.65569,
-1.73413,
-5.91795
],
[
-0.696655,
-2.65088,
-8.03053
],
[
-1.03939,
-3.19231,
-10.702
],
[
-2.1511,
-1.99936,
-11.4015
],
[
-2.51659,
-3.63441,
-10.7677
],
[
1.79042,
2.18669,
-2.52373
],
[
2.74188,
1.56991,
-3.25742
],
[
3.99354,
2.0139,
-3.59224
],
[
4.13979,
3.2779,
-3.21406
],
[
3.27884,
4.09801,
-2.3974
],
[
2.0782,
3.49364,
-2.08673
],
[
5.27331,
4.08676,
-3.28846
],
[
5.05152,
5.25264,
-2.57483
],
[
3.88348,
5.22908,
-1.94489
],
[
1.14736,
4.09832,
-1.36203
],
[
2.41715,
0.554731,
-3.63862
],
[
6.19303,
3.78349,
-3.52612
],
[
5.82757,
6.09591,
-2.54016
],
[
1.62936,
4.60964,
-0.502906
],
[
0.49272,
3.40387,
-0.955573
],
[
-0.919937,
0.0517863,
-2.28573
],
[
-1.60644,
-0.821799,
-3.11925
],
[
-2.9908,
-0.609139,
-3.01052
],
[
-3.61228,
0.380136,
-2.1992
],
[
-2.8605,
1.19929,
-1.39988
],
[
-1.42389,
0.97869,
-1.45282
],
[
-0.647098,
1.59912,
-0.692543
],
[
-1.02567,
-1.73852,
-3.77689
],
[
-3.49158,
2.39726,
-0.623532
],
[
0.0810165,
0.0504426,
-2.27047
],
[
-3.43411,
-0.988739,
-3.84841
],
[
-4.60811,
0.539269,
-2.58925
],
[
-3.34694,
2.37628,
0.391681
],
[
-4.62868,
2.35474,
-0.60881
],
[
-3.12164,
3.37468,
-0.953569
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_19132"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4924314044285496325620226
|
4924314044285496325620226856701488633725647710130402929149014307478878488642455449818415439714052554501767332980175550415367438688722857758998407758136904
| 2025-04-16T15:43:59
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.577336
|
[
[
0.2036707886361502,
1.7539218920049535,
-2.798099159058508
],
[
0.09671192544222003,
-5.014321426337295,
-2.1575896623947957
],
[
-0.5375284227205834,
2.7596655537714123,
-0.7862302314112657
],
[
-0.04871783616816045,
-2.961325982550731,
2.1870989350991494
],
[
0.8942545506380335,
2.059300584493711,
-1.6520769575840204
],
[
-1.5430075634532483,
-1.392815989593544,
1.4206210530146042
],
[
0.3180934813934505,
3.1617071702649824,
2.051260879630541
],
[
1.8271508542618855,
2.0412524444502846,
-3.3712208382606983
],
[
-1.1933237660092546,
-1.154009869412977,
2.275388250640757
],
[
-0.49000570125592324,
-2.1542853176775707,
0.25096541491429325
],
[
0.11366035181072788,
0.5720679314774059,
0.9717462043083934
],
[
0.02568056924276251,
-1.7077868218651127,
0.899501607210005
],
[
-0.3789077343446814,
-0.1390218479769898,
-0.1390782213120606
],
[
0.8630670871127267,
0.9905011792454,
1.1705619478718334
],
[
0.09145316056219509,
1.5097342865303234,
-0.3542947026117438
],
[
0.8074135961667054,
0.8992847866905022,
-1.6311104133480836
],
[
-0.902203190883012,
-4.1066543583628095,
3.645594196460532
],
[
0.9360748924397656,
0.5004000769608955,
-0.3410703854862189
],
[
-0.15637095866553916,
0.9782464834830925,
-0.02504146907947557
],
[
0.7776614844805084,
-1.33113488820534,
0.5693229837004983
],
[
-1.5395167530892506,
1.5032556894075746,
0.5645702779129933
],
[
0.7539153011845436,
-0.7445096270485049,
-0.15915450049491825
],
[
-0.20024936083839345,
2.899436733463804,
-2.2705791715181816
],
[
-1.4221995063965858,
0.705187057631447,
2.247218928746932
],
[
0.30227295536739707,
-0.8296290265949793,
0.532680315904497
],
[
-0.3840043174761182,
-0.14825276477430913,
-0.051010929982423826
],
[
-0.12315665692391878,
-0.7416779510637962,
-0.442183767474349
],
[
-0.3030773594947531,
-0.47762091318191385,
-1.5603401957823155
],
[
0.4057566192747338,
0.2876904745077056,
0.168494694834067
],
[
0.9042846678702406,
0.3049125283718262,
-1.0748660433840043
],
[
1.4603469085979375,
-0.1730774133342817,
0.06056664391795856
],
[
0.3233704591971137,
-0.2594079723026997,
-0.36855672274360984
],
[
-1.2046678155896497,
0.6606174316424172,
0.7948596880874836
],
[
0.8305743640600123,
0.8404873982116879,
0.5407460392300075
],
[
0.9749681572282075,
-1.3865975770941987,
1.5634190471592577
],
[
-2.3439815901907157,
-0.11233341023136972,
-3.063457120057408
],
[
-2.170473137663662,
0.924201800791783,
-1.0834564723667115
],
[
2.152268886846193,
-0.6681237580276099,
0.05759837100596294
],
[
-0.6143175779077539,
0.28607559527844756,
-1.717994731923312
],
[
-0.8995189528515655,
1.255984896145612,
2.6701230156270777
],
[
-0.06371444422010261,
-0.13304930994676112,
-0.48531804162426917
],
[
0.5171256118353543,
-0.24317939005894168,
0.7478443266384606
],
[
-0.1785473614003025,
-0.22155934877722294,
0.17920996490790359
],
[
1.8295662348491486,
-0.5946172655057144,
-0.5933987341861078
],
[
-0.5765994803350178,
-0.042507489392140906,
0.7970452389240735
],
[
0.12101230198603445,
-1.6981946820823013,
-0.13323057190106558
],
[
-1.0972896215110008,
-1.410144285512221,
1.3842689247147368
],
[
0.5174378333834385,
-0.5184655626458825,
-2.134190391930036
],
[
0.984937564714954,
0.3350059155557209,
1.4713700638094684
],
[
0.04537619832158075,
-0.6299243189015774,
-0.30518355402120495
],
[
0.6035285888572862,
1.2237089936124004,
0.04773043552234395
],
[
-0.378217811451623,
0.48712632475692386,
0.08576292284835924
],
[
0.06779760824338248,
0.9451509993861597,
0.46128131883217033
],
[
-1.4600737147433638,
-0.4143617920527675,
-0.43223213927020193
],
[
0.05594099495488227,
-0.0743343132653579,
-0.8851784436916392
],
[
-0.05646309876584542,
2.335477889415809,
0.9946554603990769
],
[
-0.49102042128719714,
-0.5898602233078192,
-0.27029496422798266
],
[
1.4851771944914172,
0.6590303054396556,
-0.4318886955673093
],
[
-0.5719335027553141,
-0.4860031944658985,
-0.09608618142293447
],
[
0.03855125210097809,
-0.3206476271131955,
0.0029113878804988076
]
] |
[] | null | null | null | null | null | null | 5.564974
| 1.894317
| null |
CO_9540644371807306985876722
|
9540644371807306985876722894279095413010037509518197989752515192433711624403638904021839682172477271585751981974971084298992380171273581632177300091305371
|
3027593887665375479024813935632820448270212262610903137621813093864658730482035837778450992437441087993760165480913365931677961586575314853694738831416522
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.48197,
-3.35642,
-6.26742
],
[
-5.50524,
-4.0725,
-5.17447
],
[
-5.65511,
-5.51577,
-5.21358
],
[
-6.02747,
-5.86754,
-6.47465
],
[
-6.18578,
-5.21166,
-7.65456
],
[
-5.70827,
-3.82999,
-7.57473
],
[
-6.41889,
-7.23864,
-6.8188
],
[
-6.87631,
-7.23375,
-8.05071
],
[
-6.61889,
-6.0293,
-8.72306
],
[
-5.67648,
-3.04896,
-8.69138
],
[
-5.24945,
-3.6593,
-4.23473
],
[
-6.02194,
-7.94448,
-6.26906
],
[
-7.07627,
-8.14946,
-8.58558
],
[
-6.17865,
-3.47594,
-9.51769
],
[
-5.58413,
-2.07559,
-8.51328
],
[
-3.29053,
-0.829632,
-6.59144
],
[
-2.04271,
-0.755638,
-5.97124
],
[
-1.46466,
0.469548,
-5.99472
],
[
-1.93642,
1.51095,
-6.76212
],
[
-2.9715,
1.35555,
-7.63759
],
[
-3.6688,
0.0398801,
-7.60404
],
[
-4.77952,
-0.0785429,
-8.16282
],
[
-1.69303,
-1.73381,
-5.19743
],
[
-3.74653,
2.41921,
-8.28183
],
[
-3.98172,
-1.56921,
-6.46835
],
[
-0.60773,
0.618832,
-5.43922
],
[
-1.50014,
2.50586,
-6.50223
],
[
-3.91146,
2.34074,
-9.31671
],
[
-3.36829,
3.41369,
-8.07896
],
[
-4.75911,
2.35331,
-7.73303
],
[
-0.0447676,
5.30788,
-4.39757
],
[
0.294113,
4.858,
-5.61653
],
[
-0.389977,
4.87404,
-6.77487
],
[
-1.58474,
5.55325,
-6.57543
],
[
-1.9431,
6.27337,
-5.40741
],
[
-1.13836,
6.0137,
-4.23625
],
[
-2.66814,
5.77022,
-7.36576
],
[
-3.64871,
6.52943,
-6.62463
],
[
-3.20331,
6.78486,
-5.39
],
[
-1.62096,
6.23565,
-3.0453
],
[
1.26852,
4.36294,
-5.58952
],
[
-2.81665,
5.63138,
-8.37927
],
[
-4.51256,
6.94239,
-7.13512
],
[
-2.56489,
6.67656,
-2.84386
],
[
-0.875249,
6.18064,
-2.34934
],
[
0.362681,
3.38132,
-2.37816
],
[
0.431869,
2.0986,
-2.9097
],
[
0.231636,
1.08433,
-1.83798
],
[
0.329331,
1.40689,
-0.519859
],
[
0.408798,
2.68718,
-0.0162956
],
[
0.352152,
3.71163,
-1.01547
],
[
0.437755,
4.91792,
-0.759538
],
[
0.529035,
1.69489,
-4.06866
],
[
0.69204,
3.15025,
1.41064
],
[
0.395744,
4.23585,
-2.96045
],
[
0.269089,
0.0624641,
-2.21071
],
[
0.588211,
0.636732,
0.206843
],
[
1.674,
3.50689,
1.57804
],
[
0.612617,
2.39623,
2.19312
],
[
0.0365228,
4.01001,
1.64334
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_11626"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4924559742232166831562959
|
4924559742232166831562959195778731435706593441073126531038609877226723283720321822589843154119741943255509347856541400605591450388006007601674045609496200
| 2025-04-16T17:31:19
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,079.937964
|
[
[
0.40927084625483784,
-0.48132420765502454,
-2.0610785127536357
],
[
-2.107538813672731,
2.65128131248227,
1.8391323561696193
],
[
-0.5629918245310117,
0.24595209086234562,
-1.853433837636035
],
[
0.33150643237094307,
1.1171633903286429,
-0.7763388793115403
],
[
-1.264254430759455,
-0.6075397684680911,
-4.259499815381229
],
[
0.8435228854847294,
-1.3740826967084876,
2.60379761871112
],
[
0.1435399539623926,
-0.6669138995287834,
0.9529608744986565
],
[
0.1346121522513385,
-2.4780287081682295,
4.234196860755234
],
[
0.22428911911776528,
1.1247217536385161,
-2.4295259579554163
],
[
-1.4901076931049144,
1.2052228761195773,
1.9419009460036352
],
[
1.6499694621344516,
-1.8473411810380018,
1.0591682377719895
],
[
0.28148203575225766,
0.05145844753467796,
-0.6511814026336482
],
[
-0.28705735859075693,
1.6427493388350027,
-0.7160150743754252
],
[
2.2619540512523537,
-1.1578606018393496,
-0.07470420907162995
],
[
-0.34284050820744105,
0.4396773222688948,
-0.06420836136353038
],
[
-0.3257810697329477,
-0.08440996280666073,
3.5062219665240253
],
[
-0.02704814298747552,
-1.9115590825043902,
0.3410487034342686
],
[
-1.4146454794971026,
0.8765880147089318,
-2.516596742177417
],
[
2.3746573572899954,
-1.4660189333881353,
0.47586033056354976
],
[
-1.8398912279878799,
0.7432130403418771,
1.9610722163380874
],
[
1.1717891520122201,
0.784573722642263,
-3.2617351487324804
],
[
-0.17196252222299746,
-0.613081700946587,
0.22218856192482053
],
[
0.02259577698358601,
0.5636466224999107,
1.7648930102918035
],
[
0.7761177223816473,
-2.126263433737007,
-1.794376264533817
],
[
-0.6294906778625714,
1.47443156954485,
-0.7518598426596554
],
[
0.006372268339984373,
-0.22366987971406477,
-0.2190203804938432
],
[
0.2710226138914346,
0.6622175670763492,
0.5774017162571788
],
[
0.2879615001570843,
0.7573367289823004,
0.6023013847168995
],
[
-0.707164460769314,
0.03580066699056345,
-0.15688742514299522
],
[
-0.06932489198276137,
0.7489240928255854,
-0.4143834741047178
],
[
-1.5900619525957822,
-4.751881869530906,
5.2460158334781655
],
[
1.2302829917637301,
3.2103573584310574,
-2.9938577332969563
],
[
-0.2511497123558707,
0.1676460593207324,
0.7312662297172637
],
[
0.9928558500872023,
-0.35083771624878846,
1.5605353342498682
],
[
0.2663943630821243,
0.6415242166949862,
-0.5456852106642849
],
[
0.9953709681134367,
2.468800826858183,
-2.882659161664665
],
[
-3.0903645465277263,
-2.125656336282399,
0.03732491524266931
],
[
0.48604222215940907,
2.3294285969216766,
-2.4112132968781954
],
[
0.5906494499988101,
-1.4804374979350823,
1.688220938185165
],
[
-1.0019319570335965,
-1.605555946919464,
1.308390415709479
],
[
0.016167438857258173,
0.26001506975730804,
-1.085594322689011
],
[
0.10879706755827633,
0.7713563437733622,
-0.8856337667825955
],
[
0.9644913897258243,
-0.003283113651955473,
0.7495398631009738
],
[
1.4049752843272703,
0.15798540425375826,
0.5862870211464103
],
[
-0.8499841369659177,
0.6461815214539098,
-1.154517229428614
],
[
1.555201549470095,
-1.258695152639399,
3.8619637292829316
],
[
-0.6256616274881491,
-4.776079039507437,
2.6992290021651555
],
[
1.3631159148320275,
1.243487361401461,
0.029494919185962594
],
[
-1.2103962137149185,
-1.1148607564115212,
0.7657537015494056
],
[
-1.1356408350006857,
-0.2627465746620064,
0.6434756013705127
],
[
3.7382155859818087,
1.6875487945747056,
-0.0685014076496891
],
[
-2.3106432671119395,
-1.2668649498142708,
-0.2277903368666992
],
[
0.8561114848470716,
4.156297584508208,
-3.551203551500111
],
[
-1.5044959027791314,
-0.24866017915093766,
-1.670107751985887
],
[
-1.4649565128425706,
0.28088231019531246,
-1.9457039779157173
],
[
-0.9253422767243688,
0.2683262339108957,
-0.7774533367817855
],
[
-0.13989390010643074,
0.3981947868365483,
-0.6151414958818651
],
[
1.9475382795107121,
-0.7180705329003132,
0.23242812777886762
],
[
0.17077781490443325,
0.8238052274411296,
0.0787344688881511
],
[
-0.5370210627049464,
0.3649440592476515,
0.5150874989520264
]
] |
[] | null | null | null | null | null | null | 7.25461
| 2.344588
| null |
CO_3285764311968617439091254
|
3285764311968617439091254491998742391520869098971755818070375627744529244511049385474127902650731378292227950684242752552649036752641161459060545714493387
|
3571679102703947065733245394808044329711013657315212253983452065117246426554194972383780587463105801697951167513269857382441291728399379601732227368734052
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.046,
-2.10099,
-4.6819
],
[
-1.54995,
-1.73674,
-3.53065
],
[
-1.1441,
-2.00957,
-2.23991
],
[
-0.0528721,
-2.79594,
-2.28737
],
[
0.655031,
-3.1923,
-3.43064
],
[
0.0433648,
-2.86886,
-4.80712
],
[
0.716823,
-3.26545,
-1.26577
],
[
1.71948,
-4.04323,
-1.86871
],
[
1.64918,
-4.10366,
-3.13162
],
[
0.393232,
-3.40323,
-6.01939
],
[
-2.42786,
-0.934898,
-3.72963
],
[
0.445997,
-3.27448,
-0.272063
],
[
2.2114,
-4.87838,
-1.24716
],
[
1.29306,
-3.75194,
-6.05252
],
[
-0.00894775,
-3.12991,
-6.93247
],
[
-1.72159,
-0.966406,
-7.21872
],
[
-2.51966,
0.177517,
-7.08946
],
[
-2.80564,
0.81795,
-8.24075
],
[
-2.77861,
0.184461,
-9.50108
],
[
-1.86381,
-0.866851,
-9.61582
],
[
-1.36668,
-1.52524,
-8.35151
],
[
-0.572569,
-2.4791,
-8.42945
],
[
-3.06182,
0.500042,
-6.06079
],
[
-1.41396,
-1.50865,
-10.8138
],
[
-1.47493,
-1.55784,
-6.27989
],
[
-3.43502,
1.60602,
-8.06705
],
[
-3.38958,
0.464342,
-10.3722
],
[
-1.71336,
-2.5969,
-10.9453
],
[
-0.289095,
-1.53362,
-10.811
],
[
-1.77186,
-1.08541,
-11.7397
],
[
-4.7923,
3.4946,
-5.69572
],
[
-4.51964,
4.46418,
-6.41702
],
[
-5.11833,
4.79683,
-7.59643
],
[
-6.27921,
4.11766,
-7.65405
],
[
-6.83036,
3.15149,
-6.70596
],
[
-5.94447,
2.72989,
-5.65912
],
[
-7.21161,
4.30802,
-8.57634
],
[
-8.35834,
3.46121,
-8.19207
],
[
-8.13388,
2.84622,
-7.10446
],
[
-6.11234,
1.71265,
-4.84569
],
[
-3.69716,
5.0718,
-5.98701
],
[
-7.18964,
4.97344,
-9.30569
],
[
-9.28642,
3.45559,
-8.82759
],
[
-7.06375,
1.28469,
-4.95873
],
[
-5.44593,
1.44712,
-4.0688
],
[
-2.74507,
4.22056,
-3.4447
],
[
-1.66885,
5.1251,
-3.42549
],
[
-0.735495,
4.83709,
-2.38524
],
[
-0.705212,
3.73375,
-1.61117
],
[
-1.73321,
2.85022,
-1.61778
],
[
-2.91414,
3.07234,
-2.53246
],
[
-3.81419,
2.30281,
-2.64577
],
[
-1.43666,
5.85638,
-4.29401
],
[
-1.75857,
1.7619,
-0.540038
],
[
-3.44338,
4.20317,
-4.12642
],
[
0.154819,
5.35453,
-2.32088
],
[
0.103878,
3.58473,
-0.869287
],
[
-0.784766,
1.40043,
-0.434115
],
[
-2.36563,
0.857676,
-0.810609
],
[
-2.04708,
2.11929,
0.433844
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_5267"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4924745444127092333919810
|
492474544412709233391981055328469913586435696203993110786965858062883515141385233569897611534426118527912295345095329363721778694022696345492716112034668
| 2025-04-16T16:33:14
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.387394
|
[
[
1.5918442172660963,
1.8664343959854326,
-1.001095029828315
],
[
-0.10981222123058923,
-1.0104313213981129,
-0.1606852533626092
],
[
-1.4263624603710425,
-1.7392257971930427,
-0.48510989392554626
],
[
2.222813611071678,
2.4306360790152715,
1.005622242275537
],
[
-2.0666377908736915,
-2.0977905631158777,
0.6066464679277389
],
[
0.3795165663634458,
0.6522134683064823,
-1.4355556503979685
],
[
-0.48759032066866026,
-0.7528442078181989,
0.7360883180710096
],
[
-0.9180657800898491,
-0.13243007054306066,
-1.9736478064692593
],
[
0.4688743734251642,
-0.7439545665185772,
0.9823487277120886
],
[
0.3146642480569916,
0.6993762677087675,
0.4516111236623381
],
[
-0.34338776319866654,
0.5523112457402956,
-0.41220399424267395
],
[
0.1412637721486505,
0.09475273522799121,
0.23701301448427733
],
[
0.1681933143119579,
0.24453495194687422,
0.2407943643444091
],
[
-0.36701599613202174,
-0.4561166540576097,
1.2321780031041862
],
[
0.6420749408145235,
0.6415458987469363,
-0.3883238158656563
],
[
-1.550518226248831,
-0.7514825749557202,
-1.7838084324132424
],
[
0.9947768798899986,
-0.904388741719602,
2.098085439022402
],
[
1.3436064044871505,
1.7878803217695083,
1.096925363038236
],
[
-0.24780677358617398,
-0.7806709532912096,
-2.2191189894193477
],
[
0.14995393857032938,
1.8000959898383055,
-1.219975344266559
],
[
-2.8420573511825395,
-3.6266701015183127,
-2.345525352289577
],
[
1.3198905760639161,
1.8947901835260306,
1.6691971058039747
],
[
-0.24283247722773696,
0.420178219308954,
-0.5665997179755411
],
[
3.3601933466387774,
1.9873551997122372,
-0.08225563412487927
],
[
0.8654868041103799,
0.6740126033373105,
1.1084081777511132
],
[
-0.37542126039107376,
0.10477504692149632,
0.5055127048107755
],
[
-0.17822776795455514,
-0.7342540164760146,
1.488507557670983
],
[
-0.8768178444596049,
-0.9280612060389358,
0.5674539908223828
],
[
-0.8425515295573561,
-0.08032376329610783,
1.1465946076459754
],
[
-1.5044959027791314,
-1.3170675728999874,
-1.2760538034308064
],
[
-0.33008755889131564,
-0.6343127662163174,
-0.40745432394244196
],
[
2.363057459496587,
1.3397556720607777,
1.9297763425530294
],
[
-2.29900867803541,
-1.3254671998255325,
-0.17747973716226992
],
[
-0.2056651037745385,
-0.1564758997969786,
0.6140964209778609
],
[
0.0704818462748292,
0.20339499293534244,
-1.2643628410192065
],
[
0.6995757425867103,
1.0554996345819991,
1.9670477898555891
],
[
-0.3031545475996962,
0.15865060960759333,
-0.3319951458219027
],
[
1.401232962160649,
1.318121320624772,
0.12779444783608723
],
[
-0.7949637619368451,
-0.7596827270033225,
0.8061950648470988
],
[
-0.4876380211829509,
-1.1982109005188515,
-2.260761538395087
],
[
-1.7041268914959025,
-1.0873028683826942,
-3.309132114295829
],
[
0.5271383834260013,
0.01524716584427978,
0.6907077833390389
],
[
0.7354898934371814,
0.13456618630120384,
0.3128741778479751
],
[
0.8301103681482759,
0.6197294180745478,
0.8823077400134199
],
[
-0.12090779449563402,
0.29763126168587767,
0.27064924895685044
],
[
-1.5618709486500066,
-1.4754592988072943,
0.07338550667201292
],
[
0.5590456910760577,
-0.551968669319481,
-1.6134308681878118
],
[
2.01315684153309,
2.2121070138186214,
0.4166449121231337
],
[
-2.0602849496522544,
-1.0112465665514438,
0.8330764728550766
],
[
0.6038928473300512,
0.7090117715954793,
0.36926485856030655
],
[
0.35970307365022575,
1.9204487238040118,
0.385820839788514
],
[
-0.7020128052259236,
-1.1230825905110737,
-0.2494728224580348
],
[
0.5915991238742331,
0.7226758007345561,
1.1800066497013826
],
[
0.4246247745229209,
1.2678926790767147,
0.6144693522714059
],
[
2.0764380783552254,
1.2685604862767839,
-0.4825644210265815
],
[
-0.23073909593193953,
-1.227269186542639,
-0.8225389956072323
],
[
-1.9933914829751995,
-0.8344641241798956,
0.4230519584744464
],
[
0.10555126438131696,
-0.33030004300042853,
-0.2235597348901573
],
[
-0.8568269925614314,
-1.0882828971308478,
-0.1111916333756671
],
[
0.7060239848367286,
-0.23492329831730777,
-0.4662378359080081
]
] |
[] | null | null | null | null | null | null | 5.170253
| 1.792204
| null |
CO_2179843801934238734431596
|
2179843801934238734431596958314628103110774039564502886729619408022379905541895963854569214872687027751868119256983930651506122875191507040344954880234014
|
5633439179040466556631132005244886207889047278614426340727601401315106602721259694023531963415904297978777735019072303622689279539390733157787319821479409
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.87377,
-3.29864,
-6.81669
],
[
-5.76918,
-3.66793,
-5.54021
],
[
-6.38504,
-4.71077,
-5.00387
],
[
-7.19868,
-5.36527,
-5.93053
],
[
-7.34066,
-4.98045,
-7.27567
],
[
-6.58408,
-3.95568,
-7.7409
],
[
-7.95122,
-6.46834,
-5.78729
],
[
-8.56409,
-6.68595,
-6.97359
],
[
-8.26292,
-5.79941,
-7.92638
],
[
-6.49201,
-3.63018,
-9.06529
],
[
-5.00612,
-3.22736,
-4.88047
],
[
-8.09727,
-7.03152,
-4.9608
],
[
-9.24247,
-7.52899,
-7.14832
],
[
-6.81741,
-4.04975,
-9.94208
],
[
-5.85503,
-2.86613,
-9.23019
],
[
-3.95357,
-1.12893,
-7.65748
],
[
-3.15182,
-0.570493,
-6.76007
],
[
-2.14207,
0.182336,
-7.31683
],
[
-2.14793,
0.768149,
-8.53858
],
[
-2.93374,
0.143343,
-9.4639
],
[
-3.79035,
-0.864554,
-9.00077
],
[
-4.47525,
-1.63838,
-9.8052
],
[
-3.17502,
-0.830723,
-5.53303
],
[
-3.00137,
0.424662,
-10.9455
],
[
-4.71951,
-1.89447,
-7.53427
],
[
-1.49252,
0.587943,
-6.63302
],
[
-1.49167,
1.58087,
-8.96469
],
[
-1.99597,
0.251076,
-11.4562
],
[
-3.03511,
1.46402,
-11.3654
],
[
-3.765,
-0.153447,
-11.3289
],
[
0.856965,
5.21762,
-3.3403
],
[
1.51492,
5.42089,
-4.4789
],
[
2.74983,
5.98861,
-4.70169
],
[
3.26603,
6.22588,
-3.51808
],
[
2.71541,
6.07526,
-2.2086
],
[
1.40002,
5.55581,
-2.16926
],
[
4.51802,
6.71645,
-3.3686
],
[
4.64792,
6.90411,
-2.02136
],
[
3.62319,
6.5799,
-1.30421
],
[
0.650849,
5.42072,
-1.03458
],
[
1.03282,
5.04007,
-5.27185
],
[
4.96032,
7.07334,
-4.21826
],
[
5.48968,
7.42881,
-1.62841
],
[
0.786434,
5.80864,
-0.140735
],
[
-0.271987,
5.01881,
-1.26
],
[
-1.50434,
3.11814,
-3.46765
],
[
-1.8538,
2.05715,
-4.28178
],
[
-2.97114,
1.36457,
-3.87361
],
[
-3.73486,
2.00982,
-3.00121
],
[
-3.59114,
3.15891,
-2.32717
],
[
-2.28003,
3.71574,
-2.47052
],
[
-1.83767,
4.71634,
-1.8606
],
[
-1.28545,
1.75595,
-5.34978
],
[
-4.60761,
3.7359,
-1.39265
],
[
-0.648581,
3.55865,
-3.63681
],
[
-3.23864,
0.540361,
-4.37745
],
[
-4.57833,
1.43408,
-2.80142
],
[
-4.2985,
3.72605,
-0.330261
],
[
-5.57729,
3.30706,
-1.47295
],
[
-4.8637,
4.81208,
-1.52812
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_15001"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4921742287701425373599653
|
4921742287701425373599653225747671636568165374792388284280557665276996167876546006312516578584787936534756681070069090181533290127196089869379592361720548
| 2025-04-16T17:23:23
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.494522
|
[
[
-0.3923731558878936,
0.041894320962986516,
-0.5475411943112304
],
[
-0.4210034382061823,
3.09500884205548,
-0.7030622165403179
],
[
0.4105704684487386,
-0.06692165334459048,
-0.16475497451367985
],
[
-0.986628764767077,
-1.8389762453955774,
0.4302837900819483
],
[
0.264032320342659,
0.8454309060563555,
-0.3626670101518313
],
[
1.2638684902347397,
-2.0473320918171476,
-0.7890619073959744
],
[
0.47194021557093613,
1.0520131606283916,
-2.6363640607404655
],
[
0.3952083010009145,
1.2070745233561329,
0.09961124942901367
],
[
-0.1530484010246757,
-0.5017964011064946,
0.6220580704540098
],
[
-1.352270552446489,
2.54095435933838,
0.8592206910967441
],
[
0.19087187336989012,
-1.4690457478403967,
0.8998355108100397
],
[
-0.3131989749861906,
-0.16437293675831563,
1.2925018080403015
],
[
0.07230877597216119,
-1.3863460652915753,
0.4810293317485005
],
[
-0.05557890468731232,
-0.453584190389815,
0.18387724341072445
],
[
0.6625211158036532,
-1.0064895243535488,
0.11449641173393132
],
[
1.1886491156087708,
0.08905946202688234,
0.8742159982255693
],
[
-2.1214673638456016,
1.1717891520122201,
-0.21555862407945886
],
[
0.2313158385138174,
1.2843753749693303,
1.9347632145015976
],
[
0.2431416632885482,
-0.3098161412409053,
-2.084026796537829
],
[
-1.5128131379072653,
1.1680121385624782,
-0.20376141961330246
],
[
1.3077703090237003,
-3.9282804533781093,
-1.404450578670073
],
[
-0.778949398366356,
2.253233529957944,
0.3948952121707522
],
[
0.7741620012957305,
-0.3969424315158992,
0.047922104861584575
],
[
1.7157658169828216,
-0.725290656199762,
-0.17405787572347411
],
[
0.29822925267866673,
-0.18715426874249225,
0.5957013681032292
],
[
0.6711939365837719,
-0.6477382927839411,
0.08529502416727185
],
[
-0.9821969533484365,
-0.07869630847671857,
-0.8341605754525914
],
[
-0.19593983619275246,
-0.36205167351748185,
0.022086508947377445
],
[
-0.7236124653788091,
0.1576658108080109,
0.4290405412231183
],
[
-0.06787479634832552,
0.49478876191615867,
0.6182203472588073
],
[
1.3128742640528002,
1.3420886608506297,
0.10192168888483728
],
[
0.6056751120003657,
0.3418661167927947,
2.4425958988710543
],
[
-0.3907045051697988,
-0.26539221864098156,
-0.38018740905078796
],
[
0.23147281656993754,
1.1565943700054524,
-0.14921284603466822
],
[
-0.24449115420193462,
-1.1091193490550826,
0.9217170376382791
],
[
-0.35897282214053977,
1.7099680362913123,
-2.7734423295806305
],
[
-1.6397181879723515,
-3.239125104958711,
-2.038832727452631
],
[
-0.27134741102965,
1.483776533935428,
-2.16956249148175
],
[
0.8169406897936657,
0.92470482439703,
1.3557310079377565
],
[
0.8081681315745758,
-0.26312947969944867,
0.6047254381249426
],
[
-0.028848013483973544,
-0.6092916782656751,
0.2719514729969853
],
[
0.035502365319831274,
-0.5324114584603133,
1.2884169094528657
],
[
0.31327833129632865,
0.3649405901193394,
0.1731441940542886
],
[
-1.7065119172104348,
-1.5210349720068177,
-0.8980879374228459
],
[
0.7540453934962453,
0.4063116798046614,
1.3855871934733148
],
[
-2.2978508564612645,
-2.3482659636560945,
1.180045677394893
],
[
2.1650959887799885,
2.0033738996931163,
-0.8623819342710974
],
[
0.8013599672621827,
-0.5099705346917563,
0.8690643426821788
],
[
1.3063566392365409,
-1.0525118478232485,
1.416458099040147
],
[
-1.0834868272394422,
2.043928009660951,
-2.1784998332956618
],
[
0.27906188511356556,
0.9998981805606586,
-0.9045188340313037
],
[
-0.24363514679093695,
-0.6394080484246372,
0.126097610450457
],
[
-0.3071999848525825,
0.20531472181502172,
-0.023196109637985823
],
[
0.12659412944011883,
0.7213271771032478,
3.104141322336945
],
[
0.22278438471241468,
-0.4424266064561924,
0.2813306950296446
],
[
-0.2655045316700841,
0.2500222456544553,
-0.5035960114183693
],
[
-1.2659239487596279,
0.02895013594865944,
-0.7324370605225797
],
[
-0.5998686584880761,
0.06382675724920515,
-0.3631791402188973
],
[
0.5797433778678108,
-0.9744347787502303,
-1.314483072307512
],
[
0.24052247141295235,
-0.3708190280441038,
-0.09690229385834362
]
] |
[] | null | null | null | null | null | null | 4.371971
| 1.677682
| null |
CO_8024495272565282692220190
|
8024495272565282692220190454962678559401486548281183038175307381526274690297119745820881825399013792604293683151374224022230316101376396672016002045685365
|
7516783402657086791106727874463210686616723527078969191601891242541820008769118140412982405703087562865142625568390561373487753908013667178611455404299942
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.417813,
-1.52163,
-4.67556
],
[
-0.831165,
-1.14003,
-3.45909
],
[
-0.758927,
-1.7443,
-2.27949
],
[
-0.149013,
-2.92927,
-2.44748
],
[
0.161341,
-3.5489,
-3.67582
],
[
0.0215935,
-2.76243,
-4.85192
],
[
-0.0387367,
-3.98617,
-1.50827
],
[
0.338463,
-5.09981,
-2.25633
],
[
0.522703,
-4.85355,
-3.54097
],
[
0.345833,
-3.22439,
-6.11689
],
[
-1.21494,
-0.0585733,
-3.56925
],
[
-0.459635,
-3.93123,
-0.617841
],
[
0.750731,
-5.91977,
-1.74156
],
[
0.647062,
-4.16336,
-6.29101
],
[
-0.159792,
-2.64768,
-6.8626
],
[
-1.67764,
-0.203346,
-6.8746
],
[
-2.33284,
0.889674,
-6.43007
],
[
-3.39257,
1.19326,
-7.31643
],
[
-3.67375,
0.474176,
-8.38314
],
[
-2.8998,
-0.533977,
-8.90381
],
[
-1.88481,
-0.934177,
-7.99788
],
[
-1.23529,
-2.04687,
-8.15579
],
[
-2.2087,
1.5333,
-5.3981
],
[
-3.22743,
-1.21421,
-10.2132
],
[
-1.00682,
-0.615917,
-6.20661
],
[
-4.03224,
1.9804,
-7.0862
],
[
-4.50964,
0.8965,
-8.88281
],
[
-3.61451,
-2.21243,
-10.0144
],
[
-2.25299,
-1.41079,
-10.7551
],
[
-3.88558,
-0.744943,
-10.9579
],
[
-5.21507,
4.06362,
-5.46386
],
[
-4.81677,
5.04551,
-6.34012
],
[
-4.96718,
5.13977,
-7.62939
],
[
-5.66764,
4.07775,
-8.0373
],
[
-6.10732,
2.96317,
-7.31578
],
[
-5.83303,
2.96349,
-5.88709
],
[
-6.1637,
4.0154,
-9.27873
],
[
-6.82032,
2.70307,
-9.28215
],
[
-6.82435,
2.07123,
-8.16124
],
[
-6.22083,
2.05683,
-5.02089
],
[
-4.33908,
5.94232,
-5.89888
],
[
-6.01122,
4.60169,
-10.13
],
[
-7.33292,
2.31486,
-10.1755
],
[
-6.98104,
1.47228,
-5.12785
],
[
-5.79767,
2.01413,
-4.13116
],
[
-2.35881,
3.81441,
-3.51555
],
[
-1.32368,
4.61369,
-3.44802
],
[
-0.444914,
4.30534,
-2.42853
],
[
-0.508282,
3.17686,
-1.66932
],
[
-1.51723,
2.25446,
-1.69005
],
[
-2.65294,
2.71144,
-2.55734
],
[
-3.80396,
2.31908,
-2.53522
],
[
-1.06847,
5.54727,
-4.21183
],
[
-1.74928,
1.14808,
-0.77475
],
[
-3.12851,
4.09627,
-4.14513
],
[
0.393633,
4.86162,
-2.29639
],
[
0.402696,
3.05937,
-0.986571
],
[
-1.61611,
0.106439,
-1.08277
],
[
-2.6582,
1.41257,
-0.113241
],
[
-0.981516,
1.29972,
0.0121187
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_5588"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4929119797554582941553522
|
4929119797554582941553522158478196802611337269870001097776610494290881893358949065900223134755487961587029881498520932300750521925080684394404945378736284
| 2025-04-16T21:37:22
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.503517
|
[
[
3.0561936326540593,
0.47109895195526463,
1.3239451197786216
],
[
-1.5219542910095103,
-1.2261460562516135,
-0.6574345064161138
],
[
-1.5402496064451705,
1.9007700934539227,
-1.6141680579541218
],
[
-1.223843422334492,
-2.374934887554959,
0.6875508765750756
],
[
-0.7659011395026676,
0.17364548309537947,
-0.14073473008106327
],
[
-0.7431783490587568,
-1.40423809456096,
-0.15217418069003974
],
[
3.5888435936858256,
0.16068004967014107,
1.2037094688934469
],
[
0.23881566028342502,
0.6644334727856696,
-1.2418568710947986
],
[
0.12027251037349035,
2.565515787787676,
-0.6984699579372451
],
[
0.40146053750130195,
-2.022172238734023,
1.3336326605900142
],
[
0.23532441627838824,
-0.30017846914899843,
0.4573048305044859
],
[
-3.0615404266650024,
0.5041554083586868,
-0.33606790246024637
],
[
0.7789927624702565,
-0.5189859318926897,
0.2472356683378032
],
[
0.6663198113053453,
1.1444914486067967,
-0.21859281042938333
],
[
-0.43259119405049884,
0.305846591169845,
-0.2980484243654013
],
[
-1.0449361388718148,
3.56509307397947,
-1.4195022591339688
],
[
2.0988009467367617,
1.2705812535185514,
1.0416144485130292
],
[
0.837048624772371,
-1.9631233384525855,
0.33914978932446155
],
[
1.2097717706187496,
1.1318378030886036,
0.044697983736575464
],
[
-0.04643558337987223,
-2.0542269843373417,
0.7879561227465092
],
[
-0.7783813286052582,
0.7261405926362137,
-0.7644180871492673
],
[
-0.9731815561475031,
-0.9815551646107078,
0.12295111107142996
],
[
-0.5965296224877304,
0.16014493662800777,
-0.6953997793810831
],
[
0.2824156649092374,
0.30619307036001076,
-1.408032453652262
],
[
0.7533775862961762,
-1.851452098087778,
1.1987009148929284
],
[
-1.184442797530413,
-0.5713827786357765,
0.07549517032677679
],
[
-0.32888984234158125,
0.9840746190473322,
-0.23505685975732157
],
[
0.14421339849596884,
0.2985440760729851,
0.5543753770859638
],
[
-0.41658333509559486,
-0.8109434342242138,
0.6472742968722047
],
[
0.24524091955837587,
-0.07299869886521963,
-0.04181730631445906
],
[
-1.8680128493674144,
-0.5670853959392277,
-1.693138427567492
],
[
-1.017248158531286,
-1.6467691912665878,
0.1405400252545496
],
[
-0.9983153907682869,
0.6664368943858768,
-1.482896242626246
],
[
0.05527145319065711,
-1.3757869059917809,
1.2201444642717716
],
[
0.6213815904331604,
-1.3397946997542884,
0.2733616736558326
],
[
-0.10708028268485185,
-0.6301151209587399,
1.395977232767897
],
[
0.46074794035419303,
1.2013157703581339,
0.1720388430458625
],
[
0.8100241152215212,
-1.3404711797751376,
0.4691302216381777
],
[
0.7669548872274519,
3.3528821587211373,
0.03497453744715326
],
[
1.409727990114775,
0.5960569537552141,
0.393935998192471
],
[
1.8620806399538135,
0.8482408999891139,
0.9985538933397403
],
[
-0.7614172911593462,
-0.1484869309353723,
-0.5034615826962773
],
[
-0.8769305911297464,
-0.3916121158644382,
-0.49804974252948336
],
[
-0.26777204066304616,
0.04093168122049725,
-0.2707741375760842
],
[
-0.4148552755551562,
0.5352387980346321,
-0.6096125726345395
],
[
0.815136743071401,
0.305481899056041,
-0.20946640112246448
],
[
1.1189543278197374,
-0.2791807027582532,
0.014511060180567211
],
[
1.1395175858893987,
2.3858322868651785,
-0.6310864768861132
],
[
0.11305975897170466,
-3.544954784128035,
1.2114889891332132
],
[
0.37044002577601265,
1.1432642444664098,
-0.16552208551168135
],
[
-2.495456741525878,
-0.7085911397876435,
-0.11636497097100788
],
[
1.655342274607735,
0.5362318360139556,
0.1507462007485932
],
[
-0.20979293282483596,
-0.43210031239434415,
0.55263214010916
],
[
0.27297790133631233,
-2.173547652630214,
0.021849784304184106
],
[
-0.549921883615373,
1.2263325218983865,
-0.6031253026910107
],
[
-0.8664624964481433,
-0.013738138392643038,
-0.11414949890272658
],
[
-0.278652961613783,
0.7615517198814381,
-0.6057575037977767
],
[
-0.27899597167563667,
0.6929236890483592,
0.760523990618994
],
[
-0.5644228399597314,
-0.15938693209182542,
-0.5181576775081884
],
[
0.08526597021765844,
0.27802721759449744,
0.06732103674151495
]
] |
[] | null | null | null | null | null | null | 3.97703
| 1.705213
| null |
CO_1086201109167306090304921
|
10862011091673060903049213400586921472134714936633869937751250980833694385586902818436333933399775820228913595433429772443537409575891968986029924956718867
|
13363001268239199358058026530224108697133748552283042890626339514009686726402379283916248089956734956505132385641678489072286557335581060308350818898849336
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.825466,
-3.42943,
-4.65556
],
[
0.49255,
-3.45111,
-4.10311
],
[
1.08525,
-4.4523,
-3.34144
],
[
0.155355,
-5.39531,
-3.14172
],
[
-1.20117,
-5.50964,
-3.53891
],
[
-1.68614,
-4.39816,
-4.34773
],
[
0.332099,
-6.60317,
-2.42297
],
[
-0.875875,
-7.26176,
-2.28345
],
[
-1.81548,
-6.71233,
-3.00923
],
[
-2.94407,
-4.27654,
-4.90157
],
[
1.05345,
-2.57891,
-4.46362
],
[
1.37151,
-6.88273,
-2.14297
],
[
-1.15944,
-8.08991,
-1.65717
],
[
-3.55109,
-5.1263,
-4.82946
],
[
-3.03466,
-3.66156,
-5.70512
],
[
-1.72173,
-1.28101,
-6.47854
],
[
-0.981635,
-0.13232,
-6.39234
],
[
-1.47863,
1.08636,
-6.97316
],
[
-2.77581,
1.10585,
-7.44263
],
[
-3.62956,
0.0981361,
-7.30177
],
[
-3.05033,
-1.22613,
-6.83934
],
[
-3.68633,
-2.26752,
-6.84631
],
[
0.103403,
-0.128294,
-5.78371
],
[
-5.09157,
0.177475,
-7.61047
],
[
-1.34409,
-2.06568,
-6.01304
],
[
-0.725338,
1.79884,
-7.09944
],
[
-3.06562,
2.00963,
-7.92259
],
[
-5.60157,
1.07712,
-7.27885
],
[
-5.60806,
-0.690528,
-7.27131
],
[
-5.28645,
0.175401,
-8.69934
],
[
-3.14029,
5.81309,
-5.78633
],
[
-2.66144,
7.07919,
-5.83389
],
[
-3.13532,
8.15273,
-6.41332
],
[
-4.24564,
7.86602,
-7.1664
],
[
-4.90644,
6.62214,
-7.25544
],
[
-4.28147,
5.55303,
-6.54598
],
[
-5.18008,
8.72317,
-7.62845
],
[
-6.33054,
8.02876,
-7.94251
],
[
-6.21011,
6.66359,
-7.76305
],
[
-4.92276,
4.32959,
-6.40587
],
[
-1.88349,
7.13065,
-5.14514
],
[
-4.99015,
9.71474,
-7.44172
],
[
-7.15645,
8.67304,
-8.16562
],
[
-5.90895,
4.3267,
-6.61334
],
[
-4.65357,
3.68973,
-5.61284
],
[
-2.70149,
3.3052,
-3.77788
],
[
-1.31949,
3.24373,
-3.74111
],
[
-0.864061,
1.99441,
-3.23514
],
[
-1.6941,
0.959126,
-3.23768
],
[
-2.98865,
0.959354,
-3.62357
],
[
-3.53007,
2.24107,
-3.97457
],
[
-4.74425,
2.36653,
-4.32321
],
[
-0.58484,
4.15008,
-4.11298
],
[
-3.97262,
-0.109545,
-3.51162
],
[
-2.99024,
4.19949,
-4.11523
],
[
0.163619,
1.88951,
-3.1596
],
[
-1.26341,
0.0154902,
-2.79712
],
[
-4.40068,
-0.431986,
-4.49672
],
[
-4.68213,
0.181748,
-2.72585
],
[
-3.50303,
-1.05115,
-3.15669
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_7699"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4929377372687241785742045
|
4929377372687241785742045369846722859047663636547860617338851474270492313133359804756626466389764074256492695112810126773057614021145218830303018519469686
| 2025-04-16T18:41:56
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,082.067739
|
[
[
-0.4839997728656912,
-0.28645936759796775,
1.346351352264058
],
[
-1.365197391819256,
0.18879516643409072,
-1.8982159477341776
],
[
3.1399427265172744,
-1.5424741849752712,
1.5402842977282911
],
[
-0.984928891894174,
0.002206231177740091,
-3.984436967929377
],
[
0.09091848116110078,
-0.4139749842459742,
-0.5125940629777423
],
[
-1.4328714123665218,
3.0675767099279643,
1.2733305377058493
],
[
0.011261180777841153,
0.09934933024145409,
-0.5611228316528962
],
[
-1.609502080374418,
0.33167468509407727,
-0.05568514674186877
],
[
1.084865805743481,
-1.2805333153637377,
1.1982889559058725
],
[
-0.5833425984915601,
0.570316021679822,
-1.1549378612364496
],
[
1.20540934176635,
-0.25454945810167723,
1.1677129262455643
],
[
-0.32905332501328644,
0.29082960198906954,
0.9667766780013854
],
[
1.1253028326307841,
-0.08094733911019836,
-0.6164250733573228
],
[
0.4011999192368594,
-0.7220860489215082,
1.2304694574105028
],
[
0.08089443490343963,
0.01787086758668127,
0.13248861208332643
],
[
0.7979472122852059,
0.6291307558001965,
0.030825720170567894
],
[
-1.1514166959997214,
1.0213677484018424,
0.7249654254205076
],
[
-1.044008147048342,
-0.7993001723269044,
-0.7496092456672147
],
[
-0.8512373595686449,
0.38037907839002866,
-0.1457970555704185
],
[
0.011202379052951949,
-0.8409253756610838,
0.7290589968287235
],
[
-0.9697948196328668,
0.5665563538716405,
1.5933619609026173
],
[
0.376902578180318,
-0.0961841842977498,
-0.27341587878570833
],
[
0.7546915186443642,
-0.34593757250802143,
0.08712542299291588
],
[
0.8326645138680209,
1.9220358500067736,
-0.24985095744404798
],
[
-0.26580981496154427,
-0.5124119337413597,
-0.5644185035493413
],
[
0.2141258740865832,
0.4750971223348993,
0.48802829811805626
],
[
0.653431999626089,
-0.29653198165199757,
0.15005367600930075
],
[
0.9188766888327904,
-0.5661747497573153,
0.6967440666020014
],
[
-0.41687083910445577,
-1.2206778427497489,
-1.1843734149641723
],
[
-0.35505183986584815,
-0.21780661922566558,
-1.0941240419262577
],
[
0.7662176974611419,
-0.496271814269559,
-0.9343576739253021
],
[
0.3237694089529992,
0.13406099449076195,
-1.3752405182826333
],
[
-1.277948814771262,
-1.7255357495916255,
0.11920662069961376
],
[
-1.3598896255018234,
0.4548417494029322,
2.267179425772375
],
[
0.43096330559007057,
0.3304227634144672,
-1.3077789818444805
],
[
-1.0437826537080588,
-0.6324697918005422,
1.1782547399037986
],
[
-0.7069866679433215,
-0.7475711327838868,
-0.8802522814885319
],
[
2.405029575661971,
1.4045503161090442,
-0.09645781179336255
],
[
0.6015295036674689,
0.5336863631149907,
0.6475431543163883
],
[
1.8284127496853928,
1.6679959201259282,
1.2689507632118893
],
[
0.14948603988924197,
0.717324670313223,
0.9523277585817079
],
[
-0.12605684819279045,
0.728725093228689,
0.5816687440809972
],
[
-1.4015885478126338,
-1.2223430243395317,
0.04456745778383468
],
[
-1.5189101309156887,
-1.5386754894735792,
-1.6382958453644119
],
[
0.7119215029672091,
0.4700929047447709,
-0.5670203497833768
],
[
-0.31978381416349566,
0.19046468443426356,
-1.9075305572520251
],
[
-1.7726031479653293,
-1.092979229583282,
2.3591590265559232
],
[
1.2558114397300095,
-0.04782366834573023,
0.5825186805174488
],
[
0.662417041954292,
0.7781775173169254,
-1.6639977497462937
],
[
-1.856334896186985,
0.12999734431423735,
0.9334860554369002
],
[
0.37868744469686644,
-0.7903715033337724,
-0.9181958724015509
],
[
1.2724068822927666,
1.147080285609662,
1.7146079954086757
],
[
0.5124162701517498,
0.26508433350328736,
-0.817912045721039
],
[
0.32211680295334755,
-0.8745759202879442,
-1.1249906110827
],
[
-0.5795048752963576,
-0.13264992654983665,
-0.04277972923642882
],
[
0.2905251859796874,
0.20203856376533189,
-0.019004838903681785
],
[
-0.5889409043051268,
-0.46063085727366143,
-0.09287897229844659
],
[
-0.7634163763491636,
-0.1349122318503306,
0.3145376248736019
],
[
1.8566774726077995,
0.8474516732981232,
0.30237095824221244
],
[
-0.3091964681961658,
-0.19137706518033207,
-0.19054057161608962
]
] |
[] | null | null | null | null | null | null | 4.104367
| 1.559177
| null |
CO_1832533173745328971491595
|
1832533173745328971491595087586336560289954076692413068195182199632566960415366563441287795630854293208270893563568781128747713089536315562013097095824193
|
6208626523525969139190838628248362553143043282434706819415827655747425639159468901671208314752216060664995947549922410378441396540774837506567673417046115
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.89278,
-0.761522,
-7.74986
],
[
-7.34295,
-0.318717,
-6.51977
],
[
-8.51697,
0.320972,
-6.19772
],
[
-9.17385,
0.537416,
-7.27188
],
[
-8.8406,
0.204396,
-8.65513
],
[
-7.6618,
-0.67822,
-8.86815
],
[
-10.3668,
1.18122,
-7.38295
],
[
-10.6785,
1.30823,
-8.70501
],
[
-9.82613,
0.777956,
-9.54682
],
[
-7.24569,
-1.18462,
-10.0448
],
[
-6.69826,
-0.502509,
-5.71767
],
[
-10.8991,
1.62244,
-6.67166
],
[
-11.714,
1.70719,
-8.86817
],
[
-7.63213,
-0.746969,
-10.9182
],
[
-6.31174,
-1.59743,
-10.1087
],
[
-3.96636,
-1.34265,
-7.8787
],
[
-3.23057,
-0.710124,
-6.89333
],
[
-1.85187,
-0.676898,
-6.99866
],
[
-1.27586,
-1.42401,
-7.99633
],
[
-2.00471,
-2.0249,
-8.97858
],
[
-3.44706,
-1.89893,
-9.07073
],
[
-4.21869,
-2.26042,
-9.96053
],
[
-3.8777,
-0.125018,
-5.99535
],
[
-1.39612,
-3.03068,
-9.87903
],
[
-4.97175,
-1.09612,
-7.73775
],
[
-1.33887,
-0.309059,
-6.20625
],
[
-0.204639,
-1.43068,
-8.00744
],
[
-0.533623,
-3.46729,
-9.43756
],
[
-0.976305,
-2.33608,
-10.6316
],
[
-2.10909,
-3.8098,
-10.0702
],
[
1.8301,
2.3252,
-2.96776
],
[
2.64446,
2.13571,
-4.03497
],
[
3.83039,
2.77326,
-4.39428
],
[
4.21187,
3.60431,
-3.44907
],
[
3.43363,
3.88471,
-2.25925
],
[
2.22608,
3.21869,
-2.03753
],
[
5.30133,
4.44117,
-3.33746
],
[
5.04715,
5.25101,
-2.23525
],
[
3.95499,
4.94463,
-1.58779
],
[
1.47158,
3.37698,
-0.899199
],
[
2.30172,
1.39657,
-4.81842
],
[
6.06498,
4.32737,
-4.01517
],
[
5.81438,
6.08273,
-2.03127
],
[
1.97803,
4.0206,
-0.173971
],
[
0.595847,
2.85597,
-0.603326
],
[
-0.922195,
1.26611,
-2.302
],
[
-1.53883,
0.89935,
-3.53216
],
[
-2.96582,
0.66335,
-3.37316
],
[
-3.57784,
0.679733,
-2.11765
],
[
-2.96123,
1.15728,
-1.01884
],
[
-1.62637,
1.62417,
-1.14634
],
[
-1.06583,
2.25452,
-0.274792
],
[
-0.937772,
0.620185,
-4.54714
],
[
-3.72525,
1.36445,
0.322303
],
[
0.0904955,
1.56354,
-2.41617
],
[
-3.45342,
0.281984,
-4.20634
],
[
-4.63642,
0.511948,
-2.1206
],
[
-3.01897,
0.91842,
1.04886
],
[
-4.78151,
0.86774,
0.272431
],
[
-3.75294,
2.4351,
0.589899
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_18598"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4928515627804235498182644
|
4928515627804235498182644009704828769874477110307939723801795229417839585273612087461204361048950677430976347088446749732767140422497164705972600448135683
| 2025-04-16T16:04:42
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.447854
|
[
[
-0.8079209561823424,
-0.4936049218796725,
-1.281574053857352
],
[
-0.8215242755759584,
0.7514045195686992,
0.5824753164135483
],
[
1.0064548330704282,
-1.5458088845652265,
0.6474173984150766
],
[
-1.5643166841099998,
1.0025390544882047,
-0.14974405630745052
],
[
-1.604671319199892,
-1.2156736251596203,
-0.23376634402523994
],
[
0.810158543943613,
0.8817786979458326,
1.5130473040683285
],
[
1.9533967699476824,
-0.18118563348161462,
0.7929690131574179
],
[
0.530260598906844,
1.7712935520275312,
-1.1570670387379687
],
[
0.6251586038829021,
0.7184781554769788,
-1.0222567125318043
],
[
-1.9809069574622187,
-0.5829436487356747,
1.2606985742396062
],
[
1.1886187607360403,
0.6470834948150421,
-0.6391088361077231
],
[
-0.9685806247236501,
0.5993699712932195,
-1.3906824756816345
],
[
-0.8982267025553277,
-2.2260312275811023,
2.0982892503107347
],
[
1.909711771678225,
-0.22911814572813535,
-0.946998310212325
],
[
0.3368011894572055,
0.261618674319552,
-0.3298859158081779
],
[
0.8204358365680535,
-1.3672138226506334,
1.3510650303580527
],
[
-1.1146439358920184,
1.266591755959697,
-0.2136896312013433
],
[
0.03861985411334882,
-0.2322936990567758,
-1.3269892798724432
],
[
-0.5331486482266236,
-2.7215875341363014,
1.4632653127904474
],
[
0.4621572737309623,
0.5883381432609084,
-0.8168626344066446
],
[
0.6064730115121366,
0.9585765259537834,
-0.10693457929574586
],
[
-0.9356369149903695,
-0.46962023601225444,
-0.12486606989968017
],
[
0.21147025636371092,
-0.06815926486991343,
-0.02666176882172123
],
[
0.8145686733103034,
0.8128124271023293,
-0.17007141365189257
],
[
0.20364216832757584,
0.6923469464664813,
-0.47053088219416683
],
[
0.3200574416591084,
0.6260735864752046,
0.0988666877650405
],
[
-0.014005131180358989,
0.3110793375875296,
0.38732470691178655
],
[
0.04512815564726935,
0.0031368421930883816,
-0.6774687224181878
],
[
-0.3129596051326593,
0.25161891196007513,
0.10815137605119651
],
[
-0.48203537895899423,
-0.6937562798432506,
0.813749091746582
],
[
-2.105678493615396,
-0.8537394683637092,
-0.321851848278515
],
[
-0.07730388710047052,
-1.236622823753997,
0.3797576707811331
],
[
0.9759091582828504,
-0.22829813052337514,
-1.0748009972281531
],
[
-1.6977306861705648,
-1.3593735926654062,
1.1722618207447366
],
[
0.7167175728586146,
1.959446062441815,
0.7549343576262075
],
[
1.3747808587812869,
0.6818311512705875,
1.6800121133167825
],
[
0.8562502499795535,
1.682453512366386,
-0.27650817303485964
],
[
-0.11441315265444217,
-1.814401807715111,
-1.1541096068519483
],
[
0.3722313969081461,
-0.10826238815718203,
-1.1256670911035491
],
[
-1.695536462513195,
-0.4123674769143792,
-1.696555518954859
],
[
-0.5377278975985261,
0.036416307173640174,
-0.010235316171864819
],
[
-0.22371584566419947,
0.06305747804600861,
-1.3544474304622989
],
[
-0.08998225015788695,
1.036189599115065,
2.0987142185289605
],
[
1.2247410592852346,
0.34612924184726207,
-0.18958309220196448
],
[
0.4032705551981128,
0.5573935187174451,
0.5654332235806151
],
[
-0.004717754319761139,
1.2303914020234819,
-0.3959506944596926
],
[
1.0102361829305602,
-1.3333854851977807,
-0.2651116528887447
],
[
-1.8895951638787398,
-0.12815480353950115,
1.4766518116645606
],
[
2.1966520471884503,
-0.3995048164153852,
-1.1345133682992703
],
[
-1.5759382639553587,
-2.32311478339375,
0.5640932727700868
],
[
2.7511748622276766,
-0.1260659546546096,
-0.2952904673573236
],
[
-1.8188422919545317,
0.5910353905235254,
1.1026450883427241
],
[
-0.6375564011880818,
0.19123396363746006,
0.24216683823286286
],
[
0.8661589477208391,
0.6803697809691375,
1.337930043286563
],
[
0.3996990876008599,
-0.28402490680498843,
-0.345905483071135
],
[
0.09261922131608204,
0.07635031045569647,
-0.22106499799275617
],
[
0.08596586685461402,
1.0922854039208725,
-0.34744794424687914
],
[
-0.2552918515604554,
0.4626472881050391,
0.10097028044525827
],
[
-0.2281346478516699,
-1.3268028142256707,
-0.7699426739862028
],
[
-0.2187645322808297,
1.129743316870205,
-0.5287428552703232
]
] |
[] | null | null | null | null | null | null | 3.188235
| 1.581289
| null |
CO_4915213505012210474846897
|
4915213505012210474846897586614656045290400030127983627735003711068969560218358960101295154337788727164726734908018491785350806952225122452649220490384288
|
12341789680370213673238379146710394642170091222837184611672845847606888189577181188564869037010474164275613587656855923599411431327799414177544444790127562
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.00825104,
-2.57137,
-4.88191
],
[
1.23995,
-2.85233,
-4.50012
],
[
1.65465,
-3.63515,
-3.52863
],
[
0.674421,
-4.36757,
-2.98701
],
[
-0.691497,
-4.12762,
-3.29572
],
[
-1.05017,
-3.2869,
-4.3938
],
[
0.609541,
-5.35284,
-2.01116
],
[
-0.711427,
-5.66057,
-1.82985
],
[
-1.55227,
-4.96709,
-2.54066
],
[
-2.29561,
-2.96437,
-4.81106
],
[
1.94211,
-2.18684,
-4.91952
],
[
1.36098,
-5.68449,
-1.34025
],
[
-0.957375,
-6.39029,
-1.17235
],
[
-3.17176,
-3.11285,
-4.22226
],
[
-2.46803,
-2.46892,
-5.68124
],
[
-0.725389,
-0.345669,
-6.66664
],
[
0.13716,
0.676375,
-6.40258
],
[
-0.235729,
1.86646,
-7.07258
],
[
-1.18611,
1.9571,
-8.11359
],
[
-2.09325,
0.897654,
-8.19989
],
[
-1.87176,
-0.334755,
-7.4232
],
[
-2.54807,
-1.35704,
-7.45531
],
[
1.03971,
0.657068,
-5.57292
],
[
-3.23832,
0.791435,
-9.18511
],
[
-0.547589,
-1.23681,
-6.07945
],
[
0.437996,
2.59778,
-6.95322
],
[
-1.14929,
2.76228,
-8.84322
],
[
-4.16559,
0.870727,
-8.57783
],
[
-3.17724,
-0.199095,
-9.67205
],
[
-3.12865,
1.59858,
-9.97571
],
[
-4.76283,
5.18274,
-5.31692
],
[
-4.50345,
6.04778,
-6.31395
],
[
-5.08603,
6.04195,
-7.52256
],
[
-5.74623,
4.91094,
-7.75633
],
[
-6.29926,
3.97401,
-6.81052
],
[
-5.87866,
4.27577,
-5.50455
],
[
-6.26117,
4.38709,
-8.9155
],
[
-7.06699,
3.32828,
-8.66465
],
[
-7.16359,
3.05692,
-7.35695
],
[
-6.45505,
3.74408,
-4.38428
],
[
-3.65506,
6.73356,
-6.14379
],
[
-5.85211,
4.72088,
-9.75712
],
[
-7.33177,
2.67952,
-9.60085
],
[
-7.37914,
3.27178,
-4.50329
],
[
-5.95913,
3.51239,
-3.53522
],
[
-2.9483,
3.73598,
-3.71749
],
[
-1.71316,
3.44218,
-4.26206
],
[
-1.34031,
2.06873,
-4.07386
],
[
-2.18221,
1.22668,
-3.30439
],
[
-3.34177,
1.63004,
-2.78249
],
[
-3.81297,
2.95774,
-2.95538
],
[
-4.75751,
3.48138,
-2.41337
],
[
-0.957035,
4.1955,
-4.86618
],
[
-4.26602,
0.645247,
-2.04666
],
[
-3.38243,
4.66438,
-3.91287
],
[
-0.37313,
1.79509,
-4.23078
],
[
-1.8667,
0.158789,
-3.14033
],
[
-5.00971,
0.172904,
-2.70418
],
[
-4.69326,
1.33734,
-1.24383
],
[
-3.73953,
-0.23026,
-1.53937
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_6312"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4938285615221972277427608
|
4938285615221972277427608952762966774066437966775751728301615548598145057467453238645067580112004214412485613168544335195423215655739681342496212749727779
| 2025-04-17T17:45:49
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.469739
|
[
[
-0.7206593699031786,
0.9633986143075294,
1.01535748360122
],
[
0.6584232079850472,
-2.941430531681139,
-1.5111436199070925
],
[
1.273829224900706,
0.9844171954681469,
-1.4084270669977574
],
[
-0.7401255161441549,
-0.07873273432399507,
0.2569362183803659
],
[
0.7945778214121297,
-0.2674194904983343,
-0.8359862042268064
],
[
-1.2483744959110576,
2.1018494432409733,
1.4633563774086389
],
[
0.9147354169102836,
-1.7292607261166861,
-0.5737027581944584
],
[
-1.9027778514645202,
2.860886045096177,
0.25122733410185283
],
[
0.15493950959578057,
-0.6634360983959559,
0.9140979645829449
],
[
-0.16437206947623761,
-0.6069109889615326,
0.11948154911834351
],
[
-0.0884575682647421,
0.5730176053528289,
0.4960116296461554
],
[
0.3424346201949315,
0.2969890393071098,
-0.07192066724225088
],
[
0.35705786331228956,
-1.0657769272064397,
0.174486746711051
],
[
0.5196407298615886,
-0.5771198495818249,
-0.7643400317622462
],
[
-0.012314191312859258,
0.623974763846416,
-0.22642740308110354
],
[
-2.268861953003718,
1.9854385063198308,
-1.582885193400234
],
[
0.01785764153499159,
1.3634237999697216,
0.7768679213791275
],
[
-0.7794090578677024,
-0.6918742777339649,
0.19204964243183023
],
[
2.8637263939016657,
-2.1425076270581696,
0.9818110128237212
],
[
-2.4460997184662228,
-1.2842236006056782,
1.3249511669891152
],
[
1.0128987389100566,
-0.4620835547543313,
0.4607652859957533
],
[
1.3857259586057968,
-0.21743889162458857,
-0.7054342330236804
],
[
0.8215459576279087,
-0.8076954628420593,
-0.3865554277085901
],
[
0.06195602980693355,
0.9509617893088392,
1.0044123837767103
],
[
-0.03960157406155435,
-0.07748818454204805,
0.5905323669182785
],
[
-0.11177834970144213,
-0.25826576180595806,
-0.1858962760883361
],
[
-0.7103777408683479,
1.8469075399989956,
-0.7188467503601339
],
[
-0.0977184062937528,
-0.45342374320538287,
-0.6273831824130026
],
[
0.08001674544049163,
-0.41274994831078243,
-0.4633411137674485
],
[
0.07038557796416987,
0.10667656287753734,
0.061695845183529996
],
[
0.39325518176123175,
-1.0414930290221076,
-0.19720606802664978
],
[
-1.1006156482801763,
1.2760538034308064,
0.1268330656526111
],
[
0.3613218556488349,
0.7556455289301772,
-1.0253268910879665
],
[
-1.2908322900401286,
-0.9914161618377026,
0.3677709651809311
],
[
-0.8425168382742355,
1.1388020781750388,
-2.5626667661614073
],
[
0.9399169520453581,
-1.5147992138659123,
0.25791017615397316
],
[
1.534868121151107,
-0.22390187766993294,
1.357964259288637
],
[
-1.4329234492912022,
2.862074221543053,
-1.214424738967283
],
[
0.3548883571941429,
-0.9314436061431821,
0.5259285249271748
],
[
0.0027817985924022755,
1.5450543491573563,
0.7245751484854023
],
[
0.15887783751203244,
0.15594685772939137,
0.9902626766739467
],
[
-0.3210873391267475,
-1.0386179889334983,
-0.8753694833893251
],
[
0.9955964614537197,
-1.409862418836867,
0.8735395182047201
],
[
0.0194809334004064,
-0.2281784455966095,
-0.37379380557168446
],
[
-0.05241028961529597,
-0.3711091338991988,
0.9192019196120446
],
[
0.6804912004600592,
-0.18270511168229142,
-1.6809617871922056
],
[
-1.247372785110954,
1.4005434729086295,
1.7067504197818886
],
[
0.34176594571278435,
2.154003451002217,
0.035596899066334564
],
[
-0.2871154664899837,
-3.1287634605317014,
0.8635917927699238
],
[
-0.49492752704864057,
0.3897808497567162,
-0.07840229985227255
],
[
0.23160420980475635,
1.082541489774409,
-0.47534429772713277
],
[
-0.21726196608067416,
0.07514262016206495,
0.9240933905320315
],
[
0.5821284035823436,
-1.6625320430344535,
-0.586109228320418
],
[
-0.09551030612313458,
-0.29876219751560507,
-2.78509426429872
],
[
-0.2615293442655167,
0.3552465446923618,
1.2527499339946275
],
[
0.005466262117189279,
0.007941398439627337,
0.4187350619311423
],
[
0.4426043992821848,
0.7715254637785743,
-1.7291349702153744
],
[
-0.5837632302993959,
-0.00026003718545029733,
0.87572506904131
],
[
2.042249818839998,
-0.6686918277887078,
1.68787402535396
],
[
-0.8582363259382007,
-0.19786997245736787,
-0.34701777233618525
]
] |
[] | null | null | null | null | null | null | 3.708803
| 1.606017
| null |
CO_7390291788548470707877521
|
7390291788548470707877521827085376585583243922331424114599175255228604469756931133348553877375571198901552440640701225372285165411924445158871807635978504
|
12131497754797667177485189206598016113807502353300164955940599868715589988590060498674776586929769764845477572188088652906083359948265124019018350888389528
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.615688,
-1.68806,
-6.05195
],
[
0.212405,
-2.02053,
-6.99133
],
[
0.809541,
-1.27247,
-7.86627
],
[
0.53771,
0.0225848,
-7.71127
],
[
-0.339463,
0.597982,
-6.76633
],
[
-0.87989,
-0.379549,
-5.8699
],
[
0.961473,
1.05429,
-8.51425
],
[
0.399381,
2.16312,
-8.04793
],
[
-0.427002,
1.9777,
-7.03229
],
[
-1.66138,
-0.0787764,
-4.79196
],
[
0.38331,
-3.11271,
-7.16019
],
[
1.37235,
0.863681,
-9.41809
],
[
0.446979,
3.18239,
-8.5087
],
[
-2.04567,
0.828637,
-4.47745
],
[
-2.05538,
-0.91832,
-4.2965
],
[
-0.546793,
-3.30515,
-3.95283
],
[
0.435239,
-4.25554,
-3.87321
],
[
0.227489,
-5.10176,
-2.81553
],
[
-1.04518,
-5.19481,
-2.22065
],
[
-1.9735,
-4.25613,
-2.40184
],
[
-1.82768,
-3.20272,
-3.34955
],
[
-2.72955,
-2.35147,
-3.50165
],
[
1.42931,
-4.15862,
-4.56526
],
[
-3.29499,
-4.37266,
-1.67604
],
[
-0.487175,
-2.68667,
-4.84495
],
[
1.00514,
-5.66634,
-2.49503
],
[
-1.04269,
-6.1551,
-1.56968
],
[
-3.57686,
-3.3503,
-1.31403
],
[
-3.20628,
-4.90918,
-0.713712
],
[
-4.11146,
-4.78381,
-2.28676
],
[
-3.68906,
3.20818,
-6.26621
],
[
-3.59023,
2.01504,
-6.99475
],
[
-4.02646,
1.79187,
-8.22982
],
[
-4.32353,
2.95435,
-8.87566
],
[
-4.23745,
4.1994,
-8.29716
],
[
-4.01881,
4.33936,
-6.94823
],
[
-5.09503,
3.15986,
-10.046
],
[
-5.27809,
4.48715,
-10.1365
],
[
-4.79933,
5.19448,
-9.13618
],
[
-4.15405,
5.54406,
-6.45246
],
[
-3.24957,
1.09026,
-6.55398
],
[
-5.42176,
2.47442,
-10.672
],
[
-5.88833,
5.05271,
-10.9338
],
[
-4.49084,
6.28897,
-7.04951
],
[
-4.1138,
5.76742,
-5.47229
],
[
-4.4507,
3.33746,
-3.54047
],
[
-4.47636,
2.12687,
-2.91617
],
[
-5.05767,
2.21072,
-1.62233
],
[
-5.27135,
3.49185,
-0.948248
],
[
-5.10234,
4.67614,
-1.57696
],
[
-4.71741,
4.57473,
-3.00556
],
[
-4.60171,
5.565,
-3.75783
],
[
-4.10638,
1.10021,
-3.41565
],
[
-5.49355,
6.04287,
-0.944518
],
[
-4.10199,
3.25961,
-4.62664
],
[
-5.16335,
1.31841,
-1.16245
],
[
-5.6,
3.28872,
0.143668
],
[
-5.82491,
5.84856,
0.0506735
],
[
-6.37069,
6.49891,
-1.64294
],
[
-4.58614,
6.70237,
-0.882293
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_988"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4927915412965294658102748
|
4927915412965294658102748750578225113521132242162503890004963803532850760874172837515587857019461193408988356894737738738045638961246555421082196886839402
| 2025-04-16T16:47:21
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.343624
|
[
[
1.1937920983313812,
-0.3280988810864344,
1.6405507787672426
],
[
-0.2795883253349188,
-1.0246027105528266,
-0.9540319678650011
],
[
-0.9464432496823975,
-0.19313894872181314,
-0.13712683663653388
],
[
2.023317051076999,
0.3226540842006759,
-0.02674888730645752
],
[
-0.42445131810731856,
-0.6541084796469382,
0.0970185096567972
],
[
-2.806490113163273,
2.607886853708946,
0.8927801711054133
],
[
1.196567400981019,
-1.2332013959562402,
-3.029771884147427
],
[
-0.41341211817734447,
1.8073031039065839,
-0.17358954340134772
],
[
0.45014108054010793,
-1.2420953736662517,
0.6874121114425938
],
[
0.26082467757713207,
-0.24884144110524214,
-3.4904157506522586
],
[
-0.034989194514271654,
0.5813521861225229,
0.5177066908276222
],
[
-1.1469458568875703,
0.6524606436987156,
1.7795283953582541
],
[
-0.20334208872858375,
-0.08228555535657067,
-0.24407355788137194
],
[
1.3369673601799696,
-0.929678687114428,
0.33414947450368415
],
[
-0.2932146277036022,
0.10668436841623945,
2.103362850467104
],
[
-0.2678856546152657,
-0.2788793222361441,
-2.436681035099014
],
[
0.10758417357217674,
0.06531891606442455,
-1.0396023540920418
],
[
-0.44815934099185084,
-0.6673909046716899,
0.2689398359810891
],
[
2.553729424347495,
1.1252551321164936,
1.5567062838754457
],
[
-1.2206995248016992,
-1.090481457198608,
1.1853447708915454
],
[
1.4503471462384607,
1.0596712613772363,
0.7993088451476846
],
[
-0.6345252503254304,
-0.19647928564527586,
-0.7513611554647986
],
[
-1.4983555456668074,
1.0551527217507946,
1.219957998624999
],
[
1.4572463751690452,
-0.1457081591574223,
-1.870757797144322
],
[
0.3921155731107242,
-0.6768529521427994,
0.5567387207485462
],
[
-0.43269570154089926,
0.10966998696979528,
0.3816743641735393
],
[
-0.8249673854256655,
0.12047848986701816,
-0.5140120691752917
],
[
0.1791306085977655,
0.011861296611721462,
0.026178302427333516
],
[
-0.42743173296840625,
-0.37714021346969334,
0.9371329765749401
],
[
-0.38003173191778483,
-0.22667197662710287,
-0.21864484735406406
],
[
-1.209286092655063,
-1.2830050692860715,
1.1493178733709326
],
[
0.6143132414973638,
1.3752491911034133,
1.4243850572331753
],
[
-0.6357871457489376,
-0.630999748678312,
-1.7146556959229664
],
[
-0.3786596916703701,
0.5318737435719461,
-0.7118174291178476
],
[
0.0380338316132362,
0.1194728762975634,
-0.89619726249278
],
[
2.3557506079893367,
1.017239485710506,
1.2510197062489938
],
[
-0.705052628909355,
-0.33250120491442264,
0.3211931475402649
],
[
1.6720461274302438,
0.23887593638784682,
-2.5722068690195377
],
[
-3.1102122968830277,
-0.4170854914187638,
1.3457442548094498
],
[
-2.613077536945847,
0.06797410014625789,
-2.0697556699441444
],
[
0.1081643852823667,
-0.22824956272700644,
-0.9209841842823591
],
[
0.23140300036265762,
-0.42287676749468794,
1.1173672016169756
],
[
1.2206778427497489,
0.34818426673111114,
1.2420606823831315
],
[
1.2514750293399501,
-0.16702898812222697,
-0.24309916646672558
],
[
0.8840292949382735,
-0.29359883366416145,
0.8383842391725091
],
[
1.1806050743352108,
-0.024213995248844447,
1.498091024633014
],
[
0.8654087487233588,
0.8264677834206261,
-0.714254491757061
],
[
0.2686896251015827,
-0.4625388778452875,
0.5360106790840625
],
[
-0.1054753771994909,
0.06398763807467635,
-0.12333575067302825
],
[
0.8023833601142366,
1.6361233037589922,
1.1948198275938253
],
[
-0.9259970746932675,
-1.4622505927591736,
-1.1622317035125294
],
[
0.49268560287697993,
0.33032172505237883,
0.09626744337723894
],
[
0.05960569537552141,
-0.3690237541426193,
-0.7254771218465346
],
[
-3.462454576457157,
-0.12280714224648,
-0.8012125293089207
],
[
-0.611399173715244,
0.46848843290044895,
-0.46683192413144625
],
[
-1.129526496350702,
0.1895111077894895,
0.03418327264327913
],
[
-0.6583581618291964,
-0.24669925437255286,
-0.614109430209031
],
[
2.1800826230880332,
-0.32340818596750726,
1.724278190578508
],
[
0.42189934059276857,
0.1787875985359118,
0.7696347888485087
],
[
0.9799029922520951,
-0.6363422062788653,
-0.9042673222286804
]
] |
[] | null | null | null | null | null | null | 3.933766
| 1.662007
| null |
CO_7162768411147280166298382
|
7162768411147280166298382189159523245893080652994142099486992335955800644089844496582467875794209415110479659590492186495233360809723080422576095745910498
|
5434320485440197117502819860377816446089234455526175563084491278739030858554805604471735424792889913640330385078623957298745776463538803988055718320334256
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0377474,
-1.04204,
-4.84083
],
[
-0.697812,
-0.410049,
-3.82083
],
[
-0.581288,
-0.528703,
-2.4837
],
[
0.269368,
-1.50151,
-2.15244
],
[
1.21558,
-2.02253,
-3.08113
],
[
1.05528,
-1.84357,
-4.47681
],
[
0.719596,
-2.0091,
-0.91311
],
[
1.80675,
-2.88084,
-1.21111
],
[
2.14496,
-2.81003,
-2.48252
],
[
1.879,
-2.27719,
-5.38389
],
[
-1.54035,
0.127295,
-4.2582
],
[
0.458732,
-1.86621,
0.0111701
],
[
2.37825,
-3.34116,
-0.40133
],
[
2.70365,
-2.67798,
-5.03333
],
[
1.75573,
-2.19285,
-6.46353
],
[
-1.04433,
-0.940096,
-7.3953
],
[
-2.22195,
-0.271379,
-7.50764
],
[
-2.75943,
-0.153428,
-8.818
],
[
-2.21314,
-0.747655,
-9.92354
],
[
-0.903606,
-1.1776,
-9.83926
],
[
-0.336579,
-1.45299,
-8.49458
],
[
0.799071,
-1.92476,
-8.24951
],
[
-2.72341,
0.223091,
-6.53395
],
[
-0.3004,
-1.6532,
-11.0701
],
[
-0.597202,
-0.811323,
-6.46496
],
[
-3.58766,
0.405679,
-8.93902
],
[
-2.61299,
-0.571816,
-10.8963
],
[
-0.238608,
-2.74902,
-11.1412
],
[
0.695989,
-1.22912,
-11.3899
],
[
-0.908976,
-1.29444,
-11.9041
],
[
-5.43303,
3.5182,
-5.49337
],
[
-5.2605,
3.17831,
-6.77838
],
[
-6.18536,
3.13902,
-7.70322
],
[
-7.42139,
3.20316,
-7.20386
],
[
-7.74676,
3.27045,
-5.84076
],
[
-6.70765,
3.46166,
-4.94849
],
[
-8.63898,
3.26943,
-7.87493
],
[
-9.67439,
3.24387,
-6.83443
],
[
-9.07205,
3.2895,
-5.67847
],
[
-6.78397,
3.7374,
-3.59155
],
[
-4.19108,
3.11837,
-6.97235
],
[
-8.77363,
3.43577,
-8.89526
],
[
-10.7335,
3.1302,
-7.23284
],
[
-7.75381,
3.71649,
-3.20335
],
[
-5.9971,
3.40072,
-3.07129
],
[
-3.06601,
2.66443,
-4.17762
],
[
-1.82584,
2.93031,
-4.69808
],
[
-0.741887,
3.0178,
-3.79015
],
[
-0.94783,
2.94871,
-2.42938
],
[
-2.22125,
2.80386,
-1.96095
],
[
-3.35693,
2.77493,
-2.81522
],
[
-4.53217,
2.65455,
-2.41806
],
[
-1.63471,
3.19057,
-5.87286
],
[
-2.55308,
2.81141,
-0.516219
],
[
-3.83586,
2.50121,
-4.8087
],
[
0.225401,
2.98804,
-4.16641
],
[
-0.0659838,
3.07378,
-1.75477
],
[
-1.71422,
2.76908,
0.0695285
],
[
-3.20118,
1.90505,
-0.45493
],
[
-3.25665,
3.62784,
-0.115778
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_4503"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4927358547026259902909334
|
4927358547026259902909334451074192953594435546228060122220272564161619512245415399393490934167670690429219987291129387400998071919077914262232626987892166
| 2025-04-16T16:50:09
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.054717
|
[
[
1.9832356098416806,
0.5704764688642542,
0.7496959738750159
],
[
-1.7173442703648032,
-0.6234413853684387,
-0.9367513724606148
],
[
-1.369000423731338,
1.0595932059902151,
0.3745574474413739
],
[
-0.9214958807083861,
-0.14221344602407351,
-0.7245664756646221
],
[
0.6686050995809065,
0.49545223270583777,
-1.08114082921842
],
[
0.7224286253423229,
-2.044162175822014,
0.857160896161466
],
[
2.3333790667870202,
-2.210680334800292,
2.137039413556305
],
[
1.3183901780689555,
-0.44398771419661376,
-0.06719397991708621
],
[
-0.602778389859806,
2.5962305825804664,
-0.5223249678930354
],
[
-0.8745455654152138,
-0.9317818461536068,
0.6308262922627097
],
[
0.6338877979980917,
0.8374475745282564,
-0.43969466791045503
],
[
-2.6593990727324606,
0.7991483979632523,
-0.6900356397285796
],
[
0.2967448994021495,
-0.936113920133276,
0.2588030430532864
],
[
0.2637920832070497,
1.622376882822504,
-0.9894344222894454
],
[
-0.5450217398746059,
-0.6695764555082798,
0.35513466530429827
],
[
-0.43048499952404706,
-0.7198527975706277,
0.4074842451741334
],
[
-0.8005750769815819,
1.8971968912925137,
-1.697431473853651
],
[
-2.3018707088928494,
-0.40648817170753676,
-0.8302231148184175
],
[
2.6940253096970843,
-0.21859150950626635,
2.115084167751434
],
[
-1.4917988931570378,
-0.8137751102089226,
0.01273026988978545
],
[
2.629573242069633,
-1.6808793953947945,
0.8060519633042269
],
[
-0.1417928142162377,
1.3742561531240898,
-0.5066098166394604
],
[
0.7136994312271334,
-0.5114319049932065,
0.5710618842669122
],
[
-2.6409823378058785,
-2.1970770154066757,
1.278074570672574
],
[
-0.4422097859366894,
-0.26153411431694573,
0.3418270890992842
],
[
0.8347806821383698,
0.5417347407989409,
-0.17229208941264196
],
[
0.3827341828728698,
0.8660375282299174,
-0.791147720793593
],
[
0.5596050880163753,
-0.07684856400951429,
-0.5552816868574862
],
[
0.42340147315188514,
0.03135064264828458,
0.19720476710353277
],
[
0.45961613724238753,
2.1986381231470973,
-1.2004961887944128
],
[
0.42360875356852995,
0.6631152040270913,
0.7747257346464382
],
[
1.194511942456131,
0.599855649256906,
0.5217222068488172
],
[
-1.8782034137840535,
-2.07529760242264,
-1.4487947113188195
],
[
0.18781817317321037,
-0.7896343135674622,
1.6896172623307641
],
[
1.8012971755163516,
4.3609978369709586,
-1.2311285917897918
],
[
2.588225569000417,
-0.7738194248749158,
1.2814049338521396
],
[
-0.08033503796312198,
-2.591052908574736,
0.3773275463985439
],
[
-0.5762785859661534,
0.7069910043537116,
1.0898830325647795
],
[
-2.1613233117406367,
1.854895207937485,
-2.7352645725065483
],
[
-2.415020665200667,
0.15730502146355796,
-2.0032091160982937
],
[
-0.516301693861243,
0.6006492123582869,
0.013118205163280156
],
[
0.23561365485140517,
-0.02471849323362395,
-0.06431980711055489
],
[
0.47027937039154344,
-1.3088457388004349,
0.16776877973477108
],
[
0.14592411239484726,
0.29721713449362697,
0.7137254496894737
],
[
0.3508264415817743,
-1.7373264494421965,
0.9632598491750474
],
[
-2.5072647870180096,
1.4354949406525075,
0.41082978579006413
],
[
0.5814822784342246,
-1.348979216960434,
0.3650251501219456
],
[
-0.4779591531923385,
-1.437936339702111,
1.6082705398236414
],
[
0.8669264923598796,
1.1430864516404173,
-1.0592766480317408
],
[
-0.1297133094336885,
1.8753066916434944,
-1.6676359980635533
],
[
1.7922037229283974,
-1.2177117380429483,
0.2548772907271657
],
[
-0.49006207459099405,
0.1572217623840688,
0.579899488641853
],
[
0.6868874057853966,
0.7095147952007261,
-0.25718165920844327
],
[
0.7936585024094372,
-1.4943400296456126,
1.942078738829628
],
[
0.016477709020666916,
-0.9903017043674573,
-0.5612442511438178
],
[
0.8450970024563209,
-0.10591031916161384,
-0.1331733312839168
],
[
-0.03652905384378172,
0.06618186173204636,
-0.3156889418321626
],
[
-0.14244761218513668,
0.3491560562995234,
-0.17235323279914178
],
[
-1.495740690201602,
0.5030452872988317,
0.01519807767866431
],
[
-0.05227065720073606,
0.4143214634361399,
-1.0075562813095034
]
] |
[] | null | null | null | null | null | null | 4.876336
| 1.835858
| null |
CO_6004222414559609780381319
|
6004222414559609780381319392268569237155726327375559558530388745577467551044661360705569362055992765256737604829604823905815596078933847599978675120721118
|
6898601919509304962504608910399673769517184121796132063670091633878611119370744518467423132399356574739077906787107658209296945226511714819827337347532613
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.873749,
-3.21487,
-4.58633
],
[
0.485986,
-3.40921,
-4.28903
],
[
1.08199,
-4.45466,
-3.70532
],
[
0.10678,
-5.21576,
-3.15981
],
[
-1.32396,
-5.11252,
-3.2029
],
[
-1.78995,
-4.00232,
-4.03799
],
[
0.332318,
-6.4273,
-2.63107
],
[
-0.901708,
-6.97904,
-2.28627
],
[
-1.91349,
-6.29445,
-2.68726
],
[
-3.07998,
-3.8655,
-4.35585
],
[
1.10998,
-2.68849,
-4.75271
],
[
1.33674,
-6.78039,
-2.35282
],
[
-1.02436,
-7.8518,
-1.69214
],
[
-3.65646,
-4.6687,
-3.98044
],
[
-3.34704,
-3.13601,
-5.04214
],
[
-2.01104,
-1.185,
-6.49735
],
[
-0.849442,
-0.487808,
-6.6397
],
[
-1.07449,
0.659018,
-7.43427
],
[
-2.36279,
0.98126,
-7.92647
],
[
-3.4798,
0.381577,
-7.50004
],
[
-3.42182,
-0.866692,
-6.77354
],
[
-4.22152,
-1.7332,
-6.38237
],
[
0.257413,
-0.751525,
-6.2275
],
[
-4.75713,
1.03651,
-7.79546
],
[
-1.75788,
-2.04009,
-5.97962
],
[
-0.292758,
1.20834,
-7.70194
],
[
-2.49038,
1.93184,
-8.37776
],
[
-5.33785,
1.25798,
-6.85563
],
[
-5.46933,
0.400472,
-8.37631
],
[
-4.66896,
1.90986,
-8.33559
],
[
-3.34482,
5.53343,
-5.25168
],
[
-2.42588,
6.50938,
-5.09738
],
[
-2.38073,
7.86038,
-5.46746
],
[
-3.42997,
8.00845,
-6.37144
],
[
-4.40921,
6.93459,
-6.64331
],
[
-4.47078,
5.77555,
-5.96554
],
[
-3.81844,
9.09678,
-7.17261
],
[
-4.82957,
8.57367,
-8.00537
],
[
-5.17027,
7.33226,
-7.64632
],
[
-5.40896,
4.86681,
-6.01948
],
[
-1.49947,
6.10273,
-4.63038
],
[
-3.47171,
10.0452,
-7.13707
],
[
-5.39243,
9.33837,
-8.60867
],
[
-5.99198,
4.85902,
-6.87219
],
[
-5.2701,
3.97036,
-5.63911
],
[
-3.01409,
2.82105,
-4.48431
],
[
-1.72358,
2.49194,
-4.57142
],
[
-1.51505,
1.16446,
-4.22442
],
[
-2.43279,
0.333661,
-3.51776
],
[
-3.74992,
0.614668,
-3.55386
],
[
-4.11591,
1.92639,
-4.30103
],
[
-5.19907,
2.19684,
-4.8053
],
[
-0.818607,
3.21633,
-4.93519
],
[
-4.82084,
-0.308106,
-3.17387
],
[
-3.19325,
3.89272,
-4.59105
],
[
-0.556499,
0.901838,
-4.12835
],
[
-2.00555,
-0.547796,
-3.02803
],
[
-5.13521,
-1.02911,
-3.94006
],
[
-5.60678,
0.263695,
-2.75237
],
[
-4.49763,
-0.931121,
-2.2714
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_8114"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4915340433487577788337632
|
4915340433487577788337632135633710821665415669575261223415357290520389499771627108824431350398620545803512555620222262906375324657778104297867408958927645
| 2025-04-16T18:46:38
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.209413
|
[
[
1.4134919943333466,
1.0671472328896987,
-0.13786142455660993
],
[
-2.4264861342719843,
-1.0557294643326725,
-1.2156042425933795
],
[
0.2545073949208937,
-0.605193770447069,
0.24505488755264235
],
[
-0.6679980021262982,
-2.197731813375575,
0.23303218974620288
],
[
-1.5412383080141043,
0.2059066418332648,
-0.09085603685148391
],
[
1.1164392097935028,
-1.8537677412360696,
0.9874136550476778
],
[
4.998363436101878,
-1.0609028019280131,
2.0654409416060355
],
[
-1.0311897179353269,
-2.191981733198356,
0.4107725451729154
],
[
0.14951292563366034,
1.3259008408645383,
-0.0703070889361098
],
[
-0.4994373938543023,
0.4457526332253679,
0.3102571541775743
],
[
0.13761685101061058,
1.307098165413241,
-0.138230886721843
],
[
-2.6494253288353242,
1.9270790952904124,
-0.5870675750166211
],
[
0.046655873027687256,
2.5069959295738258,
-1.7280291855659096
],
[
0.8386227417439622,
0.686627221161993,
-1.0840245421278094
],
[
0.02171492194105326,
-0.1737339458673367,
0.7645308338194089
],
[
1.1180219995858744,
-0.719740050900486,
0.6732190402359297
],
[
0.49042633306375905,
2.2044836043528973,
-0.015635101117774487
],
[
0.8197506837264242,
-0.532970855400631,
0.025228628551910527
],
[
-2.135313522221061,
-0.05867857083412672,
-0.08843198344344075
],
[
0.19252708121577577,
-1.3729248751343415,
0.30254918470924386
],
[
-2.149328800601733,
1.1507055246957518,
-1.2461412445601772
],
[
0.6983051743424229,
0.08912494182377223,
0.24109184209716714
],
[
-0.8301927599456871,
-1.1646600933309625,
-0.18838580929326912
],
[
0.7922014685183772,
0.5716819909526906,
-1.4169090857207134
],
[
-0.33306233641889627,
-0.678279631161129,
-0.12299707702156461
],
[
0.25824884980543683,
0.3935895190023053,
0.08889294386790406
],
[
0.3006832273184013,
-0.2238966739774649,
-0.5290507404080175
],
[
-0.2411902786130215,
0.3819306460275918,
0.20014181786071994
],
[
0.1825654792677315,
-0.303874391724446,
0.5928133187834497
],
[
0.8100024331695708,
-0.03832111880157763,
1.222663918708396
],
[
0.24732152926352635,
0.2770359141793299,
-0.6747541295140106
],
[
0.7013449980258545,
0.6129732906868355,
1.4685297150039793
],
[
-1.0244379269580044,
-2.115830030338525,
0.4097348421665742
],
[
-0.736769134502249,
-0.8588174049304687,
0.1745171015837814
],
[
2.1590120050027353,
-0.8926327331521511,
0.7115962721879546
],
[
1.066587835949381,
4.925294921029378,
-0.29148873636835854
],
[
2.047661659006792,
-0.14570599095222725,
0.7170428036378691
],
[
-1.3148863584737875,
0.5218045986462282,
0.3099189141671497
],
[
-1.1863855093851599,
1.1965500553394588,
-0.6937649526640307
],
[
-0.3135892519212959,
-3.0211641095231596,
0.6956643004148767
],
[
-0.9701417324640715,
0.4573308489668263,
-1.2381362309801276
],
[
0.029563911475268434,
-0.7273417783142601,
-0.39216457454813186
],
[
0.0405117866024278,
-0.8248112746516235,
-0.30994406534741203
],
[
-1.534200313951038,
0.5477970425242439,
-1.0432969757443724
],
[
0.7127627665828805,
-0.1932512617509157,
0.5283048778209272
],
[
-0.336036680305438,
3.7946149395149202,
-1.1436718670430754
],
[
-0.9569893997510216,
-1.6299656010051078,
0.5899556243364006
],
[
3.2154873319224975,
1.1269116408854962,
1.0051495735430205
],
[
1.0521128980673629,
-1.9412071203412258,
0.7655325446195126
],
[
-0.4954262142434974,
1.712782366634461,
-0.7795564958209644
],
[
-3.144231436393043,
-3.199720143744242,
0.1671126808427551
],
[
2.172645679269082,
0.20570066233973697,
0.3284058989420506
],
[
0.3047572848798621,
1.2887247945905598,
-0.3510341556394581
],
[
-2.3209639238402806,
0.48502750212813517,
-0.3928267444146939
],
[
0.07766120731661141,
-0.6148206015130008,
-0.07473586486747738
],
[
-0.7265438788024892,
-0.5028371396001088,
-0.6593381905773498
],
[
-0.10753864126308113,
-0.2579825942074872,
0.32407859501381037
],
[
-0.47018396936296214,
-0.13101119706343323,
0.42288197118715604
],
[
0.8699012698874603,
-0.023778836466201995,
-0.7146360958713863
],
[
0.8061994012574888,
-0.10329242820913505,
0.43735300629982293
]
] |
[] | null | null | null | null | null | null | 5.51137
| 1.809272
| null |
CO_5557640368237841296925258
|
5557640368237841296925258256035781223922060691854125739958245005777949889339810023399710758194014958493532002403711573835553442487695027025143318871261352
|
6798759204747099634898138813593860737246114076654646748375652170690475927170714807569225855635898702125470568660560558242697165394785293484375330753103872
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.959968,
-3.4421,
-4.70613
],
[
0.371719,
-3.40211,
-4.21688
],
[
0.939998,
-4.27123,
-3.42034
],
[
0.0820391,
-5.25006,
-3.11888
],
[
-1.24674,
-5.43921,
-3.50504
],
[
-1.81813,
-4.41428,
-4.37529
],
[
0.332757,
-6.49265,
-2.52548
],
[
-0.78367,
-7.22477,
-2.40128
],
[
-1.79721,
-6.67066,
-3.04379
],
[
-3.03659,
-4.63708,
-4.9233
],
[
1.05645,
-2.79671,
-4.76698
],
[
1.31843,
-6.96423,
-2.26749
],
[
-0.804307,
-8.26004,
-1.77356
],
[
-3.68694,
-5.22618,
-4.34699
],
[
-3.36445,
-4.01622,
-5.69588
],
[
-1.65394,
-1.15641,
-6.30557
],
[
-0.878814,
-0.0435978,
-6.17441
],
[
-1.56402,
1.12861,
-6.53156
],
[
-2.81962,
1.17974,
-7.00032
],
[
-3.58117,
0.0587862,
-7.22588
],
[
-2.94788,
-1.25031,
-6.76211
],
[
-3.60596,
-2.30388,
-6.76341
],
[
0.279094,
0.0873642,
-5.74839
],
[
-5.0279,
0.0864619,
-7.75561
],
[
-1.25402,
-1.96924,
-5.78008
],
[
-1.02078,
1.96763,
-6.43583
],
[
-3.28644,
2.17862,
-6.99438
],
[
-5.21722,
1.14052,
-7.97281
],
[
-5.84321,
-0.2665,
-7.13076
],
[
-5.23101,
-0.359833,
-8.79205
],
[
-3.42045,
5.58278,
-5.8097
],
[
-2.75072,
6.77103,
-5.90114
],
[
-3.08523,
7.99321,
-6.462
],
[
-4.32285,
7.8409,
-7.02539
],
[
-5.06488,
6.60432,
-7.16503
],
[
-4.54622,
5.38303,
-6.54496
],
[
-5.22129,
8.77228,
-7.59173
],
[
-6.25316,
8.05431,
-8.11117
],
[
-6.19543,
6.74545,
-7.87182
],
[
-5.09893,
4.21807,
-6.64632
],
[
-1.82469,
6.72176,
-5.2251
],
[
-5.16825,
9.79363,
-7.4566
],
[
-7.09031,
8.67896,
-8.45711
],
[
-6.04387,
4.10455,
-6.89082
],
[
-4.94723,
3.53405,
-5.90164
],
[
-2.57165,
3.2594,
-4.16314
],
[
-1.21943,
3.34389,
-3.90315
],
[
-0.841607,
2.13309,
-3.40841
],
[
-1.59761,
1.04607,
-3.27211
],
[
-2.91342,
0.970949,
-3.43865
],
[
-3.47035,
2.29329,
-3.94968
],
[
-4.70464,
2.41962,
-4.2684
],
[
-0.464088,
4.27006,
-4.05354
],
[
-3.61775,
-0.325383,
-3.51184
],
[
-2.94461,
4.17428,
-4.5708
],
[
0.111933,
2.18127,
-2.99272
],
[
-0.988131,
0.162105,
-3.09783
],
[
-3.81956,
-0.474177,
-4.59378
],
[
-4.61237,
-0.285806,
-2.95935
],
[
-3.11966,
-1.22742,
-3.19454
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_7653"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4914939727234779011043988
|
4914939727234779011043988277827730273909476118101282482077506723487848345403705117642048430172690760931580270403224851880606973026541459969628051229942919
| 2025-04-16T17:55:11
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.959181
|
[
[
-0.2615384507273359,
2.4909035106163158,
0.9030878186025844
],
[
-0.3976731166666242,
-0.6707819775967163,
-1.2678232965104737
],
[
-0.46018420700348533,
-0.6951265855265094,
0.12100623101148836
],
[
1.620455853019708,
1.6308805835974105,
-0.8271529362622555
],
[
-0.3878285977991115,
-0.2873452962406569,
-0.8446633614173151
],
[
-0.45413491450935256,
-2.4299639354048117,
3.1963377436399956
],
[
0.3869079778733019,
0.7677050862249323,
-0.14054566258805667
],
[
0.30173567412006874,
-0.1805841733605134,
-1.7746586064902172
],
[
0.13341096657329204,
-0.5050010083847484,
-0.04092044991758699
],
[
1.0694325211652598,
2.328145019446219,
-2.5075032895894624
],
[
0.3857076594773335,
-0.9247221700385903,
-0.4079239571876854
],
[
-1.0840895882836605,
-0.05248834500231704,
1.8858051411978276
],
[
0.03438348471098817,
0.4762245890363147,
-0.34993921201596817
],
[
-0.7283998624494344,
-1.6570464838910286,
1.0734740556487952
],
[
-0.17478552538692604,
-0.34910488665692074,
0.6615844511594006
],
[
-0.5416436761807497,
1.1496994774852578,
0.7613609178242755
],
[
0.2173452251601633,
2.3732827151963463,
-0.06550711627535313
],
[
0.15833795441847004,
-0.43704078475173874,
-1.2570950172054671
],
[
-0.7307501968808466,
-0.7600990224007682,
-0.2792305714777389
],
[
0.3427837012313313,
-0.46445990764808376,
2.161978109709536
],
[
-0.7865858170632505,
1.9477594364406055,
1.2998780421137923
],
[
1.039038620741334,
-2.4675866319489668,
-1.0278767003973213
],
[
-0.10822899779717858,
-1.0979140646071694,
0.3281196958563067
],
[
0.9363350770631692,
-0.6049119037717152,
-0.6265766100804515
],
[
0.07283218070624134,
-0.014764176455034975,
-0.8267713321479302
],
[
0.2871644679273914,
-0.13363732719565316,
1.047078325604504
],
[
0.09166781287650302,
0.5879912304297037,
-0.40919322450885576
],
[
0.2203048252513788,
-0.8940203844769702,
-0.41589341220253645
],
[
0.2519992151512833,
0.17744634680226648,
-0.08064639222912824
],
[
-1.572885431040757,
0.7397048843363192,
-0.26521919586641823
],
[
-0.8916136767104872,
-2.261477046109447,
-0.15933055875675464
],
[
1.0840852518732702,
-0.49855710254512026,
0.7202647565576832
],
[
-0.7666513385001479,
-0.5245148551400154,
0.643133024949698
],
[
0.9626700973619994,
0.1366758499559677,
-1.1380475427671686
],
[
-0.22923869793697899,
0.928139261425957,
2.4128914876991483
],
[
0.40343533879293497,
-1.1780422557946857,
-4.170416936738241
],
[
-1.008844195195351,
-0.4039275213722067,
1.2960316460978099
],
[
1.266301216463563,
-0.5548567186392604,
-1.8206549114975767
],
[
-1.3640569158866702,
-0.05262624285272093,
-2.4745769254977423
],
[
0.1458855183423757,
3.3484416744817165,
0.26999748647522454
],
[
-0.03743917965644737,
0.784057689805846,
-0.576686208542819
],
[
0.35139364406079404,
1.0607683732059212,
0.41425598363925004
],
[
0.15929977024298522,
-0.058764865400888905,
2.7778654681784913
],
[
0.2850426623235354,
-0.485157594439837,
-0.2921413661320625
],
[
-0.2923313009071471,
-0.20656967898190487,
2.1942496758323573
],
[
-0.28741988249936584,
0.13014911867788945,
1.8285385055867043
],
[
-0.5158073430767762,
-2.209509503994976,
-1.5191963340014325
],
[
0.5329621825798508,
0.15237929290148955,
0.9471761030383173
],
[
0.13147345841101354,
-2.1784521327813713,
1.1479172128149435
],
[
-0.5857146149749226,
-0.9083999213304069,
-0.6596330664838738
],
[
0.3217473407881145,
2.0210621176741683,
-0.7233132530618949
],
[
-0.23952813251051175,
-0.04526952262598529,
0.3362240132342886
],
[
0.5568644766498579,
1.058253255179687,
1.0930139208664025
],
[
1.3900363505335156,
2.7207115792375096,
-3.292033648127825
],
[
-0.005578488418084015,
0.7142848466297915,
-2.049981638565474
],
[
-0.15253106726514162,
0.3648798803738786,
0.6513678682804207
],
[
-0.40722102506345675,
0.7990313148827208,
-0.7586680069720486
],
[
-0.8906423207831139,
-0.9709352955654524,
-0.2871618660811574
],
[
-0.6779674096130446,
-1.4530227114491274,
2.9809785944384797
],
[
0.9002691518490458,
-0.2719003033543826,
0.18336598062573645
]
] |
[] | null | null | null | null | null | null | 4.49132
| 1.788095
| null |
CO_1322315281358901807167427
|
13223152813589018071674275998995764183110634754379499680437151994248620733926911604053324036986140158261923247946348223228263004047196577247275214659626181
|
3870481201808980941815648497861331714291561024207251094434361160195001604496186141724194679659675798384401848600289119031390627278342287946354769362538406
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.189527,
-1.02228,
-5.64107
],
[
-0.0336413,
-1.51502,
-6.83538
],
[
0.167887,
-0.890215,
-8.01489
],
[
0.0564756,
0.408643,
-7.85733
],
[
-0.0778185,
1.1344,
-6.65396
],
[
-0.180633,
0.378853,
-5.53496
],
[
0.344319,
1.41318,
-8.79935
],
[
0.298499,
2.61599,
-8.04203
],
[
0.0154899,
2.50214,
-6.78392
],
[
-0.232159,
0.920221,
-4.27834
],
[
-0.200554,
-2.57383,
-6.85165
],
[
0.79742,
1.32993,
-9.76609
],
[
0.493286,
3.55253,
-8.52573
],
[
-0.0809083,
1.96894,
-4.39784
],
[
-0.698179,
0.432198,
-3.52813
],
[
-0.528001,
-2.92807,
-3.64912
],
[
-0.489683,
-4.3243,
-3.75599
],
[
-0.535072,
-4.92535,
-2.50087
],
[
-0.420321,
-4.22925,
-1.30187
],
[
-0.52125,
-2.86795,
-1.2748
],
[
-0.766395,
-2.1742,
-2.51401
],
[
-1.19708,
-0.956958,
-2.44447
],
[
-0.4182,
-4.82882,
-4.86173
],
[
-0.553643,
-2.16583,
0.107127
],
[
-0.494862,
-2.29281,
-4.47139
],
[
-0.722153,
-5.91345,
-2.66938
],
[
-0.394426,
-4.89395,
-0.413464
],
[
0.313848,
-1.52579,
0.400491
],
[
-0.784166,
-2.90189,
0.894194
],
[
-1.2832,
-1.40346,
0.137751
],
[
-4.58672,
2.82289,
-6.71081
],
[
-4.82816,
1.74,
-7.53019
],
[
-4.8474,
1.69477,
-8.86813
],
[
-4.69997,
2.9037,
-9.40954
],
[
-4.37432,
4.05479,
-8.73187
],
[
-4.497,
4.01258,
-7.26067
],
[
-4.72162,
3.29167,
-10.7663
],
[
-4.6133,
4.70053,
-10.7449
],
[
-4.25332,
5.1645,
-9.51703
],
[
-4.63239,
5.06315,
-6.53491
],
[
-4.91547,
0.773454,
-6.96376
],
[
-5.07468,
2.62099,
-11.4813
],
[
-4.62179,
5.12724,
-11.8551
],
[
-4.74461,
6.01096,
-6.8935
],
[
-4.83887,
4.94279,
-5.58412
],
[
-4.95219,
2.42394,
-3.94172
],
[
-5.026,
1.13056,
-3.60481
],
[
-4.82393,
0.914609,
-2.27192
],
[
-4.79529,
1.94535,
-1.31204
],
[
-5.06004,
3.24163,
-1.60268
],
[
-5.03065,
3.47425,
-3.05655
],
[
-5.00376,
4.62132,
-3.55026
],
[
-5.23951,
0.201323,
-4.41946
],
[
-5.56778,
4.33721,
-0.717518
],
[
-4.83332,
2.59004,
-4.91998
],
[
-4.52208,
-0.0523365,
-2.12543
],
[
-4.59345,
1.49855,
-0.29669
],
[
-4.80614,
5.19618,
-0.617631
],
[
-5.91108,
4.16751,
0.223059
],
[
-6.46442,
4.80061,
-1.23496
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_556"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4917110348662263571189426
|
4917110348662263571189426687902052171555411868295942245878456828258565925958020992602900551077345869413038203798778507503420521348910722216980727866694022
| 2025-04-17T18:37:27
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.023538
|
[
[
-0.9079966351641314,
-1.8679478032115635,
0.7390544227778103
],
[
0.4344866390319938,
1.8598343793717629,
-0.41967909847305823
],
[
0.8608208265306759,
-0.5642233650817886,
1.3633153897099701
],
[
1.7940250152922224,
0.5151482086974872,
-0.10146029481933497
],
[
-0.1787056403795397,
0.09859175934631073,
-0.31570498655060586
],
[
-1.1178788980430028,
0.7837151133850312,
-1.0688687878145524
],
[
0.9882462458425693,
0.2431945674953069,
-1.0413239090168955
],
[
-1.3525784375841834,
1.038240721229563,
-0.9699942945108097
],
[
0.21848917022106093,
-1.2958018163471365,
1.8231093197783501
],
[
2.3240297659860527,
-0.33337976165944866,
0.7415088310585838
],
[
-1.7183069534713966,
0.029371591674469302,
-1.5978631548874989
],
[
0.0029969842851881884,
-0.7707319006771935,
1.1015479765140392
],
[
0.18003128103578084,
-0.012693150216846541,
0.1326321472672374
],
[
-1.924997618303184,
-0.0765862111809157,
-0.28776592804849266
],
[
0.3952915600804036,
0.2849836871422306,
-0.20999110677966168
],
[
0.42219204829409757,
-0.016162495349413504,
2.2002556042225896
],
[
-0.3301378612518403,
0.05354816370164754,
-1.8764861952695902
],
[
0.653726875532613,
-0.47328450279185447,
-2.5889974500498476
],
[
-1.8803022364128423,
0.2929769924142269,
1.448469480539565
],
[
0.9575487966913393,
-0.5006385795323488,
1.6978304236095363
],
[
0.11285551404233286,
-0.20374017120239116,
0.6311905507354747
],
[
-2.0719542300119045,
0.30141608067432135,
-0.2762870161049666
],
[
1.3273145106516977,
-0.10358166678215201,
0.40505975812505124
],
[
-3.501755463822264,
2.4254670778303207,
-3.092766917883819
],
[
-0.1968652261699911,
0.5084267725928953,
-0.6115205932061656
],
[
1.1046311643013715,
-0.04370321119309586,
0.7454549645135378
],
[
-0.38069693727161996,
0.3601059261754623,
-0.4539354396314098
],
[
2.6666668965462,
-2.8886607536445066,
1.2885686838165176
],
[
0.20265433404072034,
0.3726455241003968,
-0.1835017102709453
],
[
0.8706297868329903,
0.15254667834254584,
0.8129511922348112
],
[
-0.7890922622687048,
0.8222441197007083,
1.6913951905906883
],
[
3.106231472144953,
-1.2981955148824493,
-0.41691680505459044
],
[
-0.3952733471567654,
-0.7668551497884807,
-1.9161816959801934
],
[
-0.0002981923931903513,
-0.051530431947152934,
0.9788622537584808
],
[
-2.5465786836142867,
0.7923879341651499,
-3.4432225963772436
],
[
1.8666728985568863,
-0.8548842807066848,
-1.0952775270900132
],
[
0.003120476580276298,
-0.6727550443241933,
-0.3156499141386521
],
[
-0.21243770952173313,
1.4535560899271045,
0.6241482202620183
],
[
-1.2608156573201381,
-1.2787120229999127,
-0.16041422771323047
],
[
1.135545433972104,
0.14962567230380186,
1.6632128594656925
],
[
-1.662367259439631,
0.7610660419177513,
-0.45331533294563137
],
[
0.008734918176904295,
0.4568538438239197,
1.0319789446263175
],
[
1.438231215608635,
-0.20000652185655007,
0.37817314642460537
],
[
-1.1827212426055596,
0.16910873054529943,
0.4958945465656239
],
[
0.2748360531884527,
0.5140467604584122,
0.12152529933517847
],
[
-0.8972380009863942,
-0.14643797702606925,
0.3050994276596377
],
[
1.3119289265877672,
0.08474907009916337,
1.2050277376520246
],
[
-0.26862327802261476,
1.1628561466086977,
-2.1319137764752547
],
[
-1.1555146038183275,
-1.359789888062852,
0.96710190878064
],
[
0.22509439052719932,
0.640054173572756,
-0.7851374559929706
],
[
-0.28446461881854046,
-1.333706379566645,
2.0764510875863955
],
[
0.85673592794324,
0.10078771756783678,
-0.16948079455676648
],
[
0.804529883257316,
0.1319790838624945,
-1.0923461136663333
],
[
0.03254822910570727,
-0.9196962703965115,
0.3399906192990941
],
[
0.008701788001524241,
-0.013898585577075233,
0.6286710962988503
],
[
-0.7958006891421265,
-0.36599130235685073,
0.32943969917904076
],
[
0.6507694436465925,
0.15728247212952962,
0.31477656108609414
],
[
-0.33794123174875207,
0.27608147025247787,
0.3912604329818044
],
[
-0.10688297601210417,
-0.17685789591233542,
0.2985132875592157
],
[
0.217910259433988,
1.5975726153913647,
-1.8964727107573738
]
] |
[] | null | null | null | null | null | null | 5.264066
| 1.686325
| null |
CO_1037032771987678694392115
|
10370327719876786943921158626463900821218909472247627107759351784592966162726906522197685086839827390049098190666257975892889022415360871595880685512459612
|
12393339344812231265706577006353185059099092251608243340582816886544936461257833951699831320230596822941791962584193769479817074572115387686791427619020099
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.383323,
-1.0646,
-4.21362
],
[
-1.07321,
-1.8951,
-3.36238
],
[
-0.718171,
-2.37873,
-2.19944
],
[
0.534571,
-2.05228,
-1.92039
],
[
1.44127,
-1.34378,
-2.74842
],
[
0.933439,
-0.86447,
-3.95564
],
[
1.3102,
-2.40233,
-0.845281
],
[
2.64499,
-2.03846,
-1.13474
],
[
2.72299,
-1.32088,
-2.27985
],
[
1.54876,
-0.133115,
-4.92973
],
[
-2.10693,
-2.05401,
-3.42375
],
[
0.942958,
-3.03318,
-0.177325
],
[
3.45159,
-2.24736,
-0.451311
],
[
2.61538,
-0.107314,
-4.85907
],
[
1.14236,
-0.346613,
-5.85676
],
[
-1.54693,
-0.812814,
-6.89034
],
[
-2.94454,
-0.584275,
-6.89065
],
[
-3.33624,
-0.291836,
-8.20799
],
[
-2.44738,
-0.512827,
-9.33339
],
[
-1.11553,
-0.589346,
-9.25101
],
[
-0.552286,
-0.679363,
-7.89111
],
[
0.677248,
-0.807289,
-7.61342
],
[
-3.80137,
-0.651871,
-6.01873
],
[
-0.158907,
-0.977321,
-10.3035
],
[
-1.15495,
-1.03882,
-5.91653
],
[
-4.34922,
-0.246475,
-8.46371
],
[
-2.9472,
-0.752207,
-10.2564
],
[
0.518274,
-1.60447,
-9.92334
],
[
0.395653,
-0.111567,
-10.6602
],
[
-0.744397,
-1.37658,
-11.1949
],
[
-5.45344,
2.75369,
-5.68134
],
[
-5.36113,
2.49592,
-6.94823
],
[
-6.29916,
2.46871,
-7.858
],
[
-7.49725,
2.52556,
-7.31227
],
[
-7.75054,
2.71612,
-5.90525
],
[
-6.68323,
3.05349,
-5.13114
],
[
-8.71712,
2.42435,
-7.94156
],
[
-9.67634,
2.53225,
-6.93733
],
[
-9.12007,
2.87573,
-5.76453
],
[
-6.69209,
3.55387,
-3.93037
],
[
-4.27446,
2.15627,
-7.18922
],
[
-8.82533,
2.07235,
-8.91578
],
[
-10.7841,
2.58495,
-7.17682
],
[
-7.48108,
3.97999,
-3.52501
],
[
-5.86218,
3.30498,
-3.3796
],
[
-2.84294,
3.093,
-4.91762
],
[
-1.72135,
3.52605,
-5.52742
],
[
-0.529488,
3.22947,
-4.74752
],
[
-0.588989,
2.85474,
-3.45527
],
[
-1.75888,
2.52594,
-2.79237
],
[
-3.00175,
2.84684,
-3.57175
],
[
-4.13493,
2.82719,
-3.04334
],
[
-1.75479,
4.1616,
-6.55429
],
[
-1.75605,
2.29995,
-1.27978
],
[
-3.74934,
3.19326,
-5.44103
],
[
0.355185,
3.59223,
-5.14964
],
[
0.355734,
2.65942,
-2.98659
],
[
-2.59298,
2.88367,
-0.914253
],
[
-0.827712,
2.77257,
-0.926071
],
[
-1.86097,
1.25859,
-0.700536
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_4096"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4917658892622561480401431
|
4917658892622561480401431261173542629276017615765755472688057485916863968918380104563701690298335906134694465390510869536941748655479189818100650757678101
| 2025-04-16T20:09:34
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.987861
|
[
[
-1.3686665201313035,
1.129292330189639,
2.021361329991082
],
[
-0.646784282498128,
1.8830645298313102,
-2.1913702993333577
],
[
-1.8045841745920168,
0.43904420635194613,
1.1414429521025848
],
[
2.8680628042917253,
-1.3245088531293292,
-0.4860682406217494
],
[
0.8670175569780708,
-1.4582003854548582,
2.4935573937750317
],
[
0.24419237552605957,
0.30351143417479803,
-4.109256204596845
],
[
0.6330595436135903,
-0.03601640340746891,
-0.8876545340243631
],
[
-0.6684099611133538,
0.3991366551732692,
-2.0961167087053147
],
[
-2.0563865167115916,
1.2782176722154461,
1.4035702873608908
],
[
-0.2205242476171158,
-0.0005334521969539276,
0.6843332600656518
],
[
1.408552822899069,
-1.8131919492162845,
0.06726162791917115
],
[
-0.22084514198598015,
0.1651027546269626,
1.6783469317269997
],
[
0.19050761489712514,
-0.17298678235712947,
0.3624224366058319
],
[
0.7061193858653098,
-0.4898972909961718,
-1.1205848181263995
],
[
-0.0026314465713581387,
-0.03988669304470075,
0.950944443667279
],
[
-0.6772779203610252,
0.33890564941950124,
0.7911737392559334
],
[
1.0504043523736795,
-0.01233708755971877,
1.9535485443113345
],
[
0.2863696039028935,
0.13168203975077541,
-1.1954486071003838
],
[
1.170761422749776,
-3.0506647094067327,
2.5246624655029275
],
[
-1.028006792709023,
1.057611466441958,
-2.6512032570952484
],
[
1.9650747231281123,
-0.975514544937355,
0.7122857614399741
],
[
-0.9010106780257459,
0.26284587845993873,
0.3747963836538662
],
[
-0.13758996526619224,
-0.9220379320071435,
-2.2789831348541165
],
[
1.239476181790656,
1.5533672478751002,
1.838815798211145
],
[
0.32620126789974446,
-0.44615591939164345,
-0.44325486084069377
],
[
-0.715494705128618,
1.17031910888999,
0.3077689218957583
],
[
-1.0125995265931422,
1.4281880891452576,
-1.9492468252043955
],
[
0.0013564465156521161,
-0.26638395569718815,
-0.19472867677080888
],
[
-1.1383250730321322,
-0.3545002484642326,
0.42018559120661714
],
[
-0.3278057397440664,
-0.1052260336020625,
-0.08759115346880823
],
[
3.42249455471276,
3.258422131194475,
-1.3723351233212937
],
[
-0.8718786730253274,
0.6893808417596807,
1.2392897161438836
],
[
-0.6267283844441036,
-0.60965160032805,
-0.8775073337116244
],
[
0.8984044953813202,
0.10888986674062362,
-1.3811250271819437
],
[
-0.2228659092277478,
0.24017989499213768,
0.5061024566238235
],
[
-2.6028045807317963,
-3.782811230433179,
0.9271765783193637
],
[
1.5617885568525953,
1.1956047178744258,
1.110450627044831
],
[
-2.5078458660102774,
-0.8853345544656814,
0.2593095357868454
],
[
-0.5467866589033601,
1.0636434132945307,
-2.138283963338252
],
[
-0.3468235011507106,
1.420551670448363,
-0.23176205514295453
],
[
0.8059869171483759,
0.07512050446907566,
0.2760051494296128
],
[
-1.096864653292775,
-0.8894324622842875,
1.1582378695432847
],
[
2.7716080279856357,
-0.47216570891121923,
0.6064686751017465
],
[
-1.3458873563523217,
-1.4038564904466346,
-0.5364399837126785
],
[
0.8942502142276434,
0.37696155336162285,
0.47222208224629003
],
[
-0.8592640552006447,
0.9123460547853609,
-2.65422573513712
],
[
0.6670873559443857,
1.674630628022719,
0.47862696039240765
],
[
0.0687572558627026,
1.8201302058403792,
-2.023681309549764
],
[
0.79386665010816,
-1.9537870468827878,
2.55847345731422
],
[
0.7066180730601667,
0.3598392369364736,
-0.6449239624407925
],
[
-1.355345067413041,
-0.40446827174784716,
0.05189382313783991
],
[
0.8707685519654721,
0.09729950905007306,
0.43282709477571807
],
[
-0.37005712073857044,
-1.673529179783644,
1.1100907049824562
],
[
-3.0983738965181655,
0.276535492420317,
-0.3591974481987448
],
[
0.640574542819563,
-0.7961042378694306,
1.2896571228244225
],
[
-0.5182487421263796,
-0.7642099394505444,
0.15330728472496227
],
[
-0.9822056261692167,
-0.06090011387695411,
-0.6312425876601555
],
[
2.5800991359294456,
-1.2775888927088874,
-0.46122928190748963
],
[
0.7946602132095409,
0.9134561758452162,
0.839988711016831
],
[
-0.15519405688567706,
0.4185941285934654,
-0.19314285149116417
]
] |
[] | null | null | null | null | null | null | 4.920781
| 1.983941
| null |
CO_5338805030570535651321168
|
5338805030570535651321168133188066037629779220696373178427071808414264456230173004623531774544440048837574804917258363796411993148186952867552173317431909
|
8972337075446792603399613056810510728383707207152149593162546937491912529643806608435726059767882445308118710888781023118945619963157180591036874795425394
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.09501,
-2.07408,
-4.66969
],
[
-1.53843,
-1.62114,
-3.43262
],
[
-1.032,
-1.95768,
-2.26826
],
[
-0.12,
-2.88653,
-2.34641
],
[
0.589953,
-3.27559,
-3.50377
],
[
-0.0479056,
-2.9004,
-4.65025
],
[
0.550607,
-3.54615,
-1.33542
],
[
1.64136,
-4.2143,
-1.86504
],
[
1.72539,
-4.13494,
-3.21509
],
[
0.462045,
-3.33647,
-5.84234
],
[
-2.32924,
-0.744364,
-3.47385
],
[
0.401057,
-3.35701,
-0.385028
],
[
2.32747,
-4.7862,
-1.26969
],
[
1.1537,
-4.0135,
-5.57271
],
[
0.162384,
-3.09437,
-6.82435
],
[
-1.86392,
-0.841251,
-7.16077
],
[
-2.68934,
0.282207,
-7.02371
],
[
-3.14168,
0.71732,
-8.24132
],
[
-2.7004,
0.246236,
-9.47134
],
[
-1.9365,
-0.906267,
-9.55083
],
[
-1.44981,
-1.45059,
-8.33714
],
[
-0.557018,
-2.34118,
-8.3429
],
[
-2.87358,
0.833119,
-5.90815
],
[
-1.61764,
-1.57531,
-10.9634
],
[
-1.58734,
-1.19877,
-6.20135
],
[
-3.62385,
1.57938,
-8.26665
],
[
-3.06516,
0.679414,
-10.3247
],
[
-1.92725,
-2.61514,
-10.9203
],
[
-0.503109,
-1.49412,
-11.1945
],
[
-2.11901,
-1.00483,
-11.7464
],
[
-4.72208,
3.68787,
-5.5116
],
[
-4.39897,
4.54054,
-6.55038
],
[
-5.09157,
4.81876,
-7.64329
],
[
-6.2603,
4.12439,
-7.69903
],
[
-6.64217,
3.16193,
-6.79515
],
[
-5.69254,
2.90708,
-5.75501
],
[
-7.26201,
4.15357,
-8.70659
],
[
-8.28446,
3.40993,
-8.15223
],
[
-7.93807,
2.74224,
-7.00471
],
[
-5.80851,
1.75874,
-5.02367
],
[
-3.58338,
5.22002,
-6.38861
],
[
-7.07159,
4.75143,
-9.55673
],
[
-9.41916,
3.49958,
-8.52469
],
[
-6.32939,
1.05631,
-5.44931
],
[
-5.26314,
1.50368,
-4.22735
],
[
-2.77072,
4.18603,
-3.24172
],
[
-1.67393,
4.97216,
-3.47599
],
[
-0.701232,
4.7661,
-2.45397
],
[
-0.75731,
3.73878,
-1.61563
],
[
-1.79811,
2.82684,
-1.50577
],
[
-2.87055,
3.02462,
-2.4738
],
[
-3.88276,
2.31827,
-2.64359
],
[
-1.53872,
5.87922,
-4.32728
],
[
-1.7831,
1.52195,
-0.750766
],
[
-3.49061,
4.29553,
-4.04361
],
[
0.0804456,
5.44497,
-2.49515
],
[
0.150825,
3.661,
-0.942971
],
[
-0.939496,
0.967524,
-0.929701
],
[
-2.60851,
0.875278,
-1.23042
],
[
-1.94186,
1.5218,
0.3408
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_5301"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4916451130119762341526820
|
4916451130119762341526820310972344848185366999071835020845349235762750082312707958300864823252490087559213236187679722572340321540226738523448514326275799
| 2025-04-17T18:26:41
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.185929
|
[
[
1.235308891405809,
0.5353949088086742,
1.2332317508289707
],
[
-1.6924706203674231,
-1.362946794826815,
-5.177066908276222
],
[
0.2894697036907469,
0.034085703409502795,
0.3274401803481844
],
[
0.2726804235835543,
-0.9382691160971356,
3.2489644201337557
],
[
-0.31600549979063697,
3.332553066812539,
-0.6847799103358277
],
[
-0.3678585606708103,
-1.4598308757615204,
0.5138429491700794
],
[
1.5405358095309145,
-1.3703056832587457,
2.118041599637455
],
[
-1.4929697239623538,
0.7165137615702818,
0.3091821580418786
],
[
1.2424206044455064,
-0.2646389841562283,
-1.478880726605051
],
[
0.5923016223574227,
-0.3032551523207455,
0.3376016908152104
],
[
0.48003195735878684,
0.8317668769172786,
0.9503286733918904
],
[
-0.5295841188859948,
0.9553285545716289,
-0.7161321574559567
],
[
-0.3720961009039763,
-1.164911605133586,
-1.298529418482484
],
[
0.13419238772558073,
0.6272530901013008,
0.8685179549730313
],
[
-0.799052996934671,
-0.18134868251228087,
-0.5438769275316302
],
[
-1.2019402134543027,
-0.21167710313931673,
-1.7903173844087215
],
[
3.281500507290371,
-0.7098963993150513,
2.6033119407474334
],
[
-0.2184865683748269,
0.8949050121965424,
-0.2878500544100598
],
[
-2.1020272360669656,
-0.5134960363388745,
-0.7864774068034991
],
[
0.7543792970962799,
-0.5268348346986971,
-0.543200447510781
],
[
-1.067684947778066,
-0.853873897085801,
0.1820095514557259
],
[
1.2036791140207164,
0.24861291227768603,
0.7311274645847817
],
[
-1.2737381602825149,
0.732090147691375,
-1.4280926881166762
],
[
1.9398628331203072,
-0.9320376943666204,
0.6064556658705763
],
[
0.04261837140581472,
1.7612287435122036,
0.05413791551469561
],
[
0.2989521322906897,
-0.1470697920199009,
-0.16259197301111827
],
[
0.34122606261922195,
-0.09749334659450871,
0.638232881208931
],
[
0.1236037408351339,
0.04332763468921282,
0.48867442326617505
],
[
-0.20550769207737934,
-0.5994436902698504,
-0.19706513468897285
],
[
-2.2563904367219076,
0.8205485832381951,
-0.3589476709602774
],
[
-0.18318992236390003,
-0.5831821513071279,
-0.9731642105059429
],
[
0.45807237514352644,
-0.45006736156347693,
0.5118178455179216
],
[
-0.5984896799840373,
0.7835286477382587,
0.35153804652678305
],
[
1.702192852461936,
-2.8419099132292773,
-1.3330732636496965
],
[
-0.8178600087963583,
2.2019468042747126,
1.5899275238736903
],
[
-2.119802182255819,
0.7918805741495129,
0.6200806673161428
],
[
1.1639706040789433,
-0.6941118654952354,
-0.8831446672187014
],
[
0.11483812087266798,
-0.49771583892944876,
0.22971570307988554
],
[
0.5070434576784664,
0.7984675815320131,
1.4782346014569323
],
[
-2.102851154041077,
1.8822709667299293,
-2.2710735223026486
],
[
-0.4506831318388654,
0.27894740387926803,
-0.40512306971674605
],
[
-0.6359475929333698,
1.0783048168233214,
0.35034206454120465
],
[
0.5804285307094403,
-0.7253383567140527,
0.14467522620251017
],
[
0.7871322047723981,
-1.1520671575582304,
-0.9781510824545111
],
[
1.3806089943455266,
-0.5864995052555234,
1.5047474145817548
],
[
-0.3774962327627172,
-0.5591714469773694,
-1.1575266982393149
],
[
-0.4805696722471542,
1.2024952739842303,
-0.22345002370728878
],
[
-0.42500551135516806,
0.23593628378442563,
-1.5479467348875258
],
[
0.6884398407050378,
-0.1555986439750696,
-2.1225731484950665
],
[
-1.0555386622755096,
1.787351279701921,
1.5900055792607113
],
[
1.090199590523254,
-0.5577837956525505,
0.8947098737289896
],
[
-0.6043308247794472,
-0.4234032077160411,
-0.9729690720383902
],
[
0.5415829664352889,
0.07846084139253834,
1.1529994857920929
],
[
2.168348296572533,
0.9650204317934116,
1.2831308251873832
],
[
0.4264304558093415,
0.027612613527949543,
0.7537548540001114
],
[
0.13220110807446553,
-1.583856549327607,
-0.11741481592644123
],
[
-0.05372422196348395,
-0.3636361978740096,
1.064554059476443
],
[
-0.7861695216658048,
-0.38253210614869304,
-0.7245924941269624
],
[
0.06905950366688973,
-0.8294122060754763,
0.4030433272936736
],
[
-0.995830627614783,
0.37777853307911,
0.02959287869667403
]
] |
[] | null | null | null | null | null | null | 5.614633
| 1.717323
| null |
CO_5147020581429550788114297
|
5147020581429550788114297859818997423612368909506222875296053064485393103516567453047421869784770362222260785560140098697794318453025192558031441875124120
|
810148921897204147404685100372446676924828620838617436956841533735418167599207403989085974284785565118830579013920895135751658923350738137825761624318715
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.5122,
-3.14864,
-6.63863
],
[
-5.49728,
-3.9023,
-5.43363
],
[
-5.87324,
-5.17743,
-5.48707
],
[
-6.18653,
-5.62501,
-6.7373
],
[
-6.19681,
-5.03366,
-7.94804
],
[
-5.79268,
-3.61854,
-7.8769
],
[
-6.60034,
-6.91518,
-6.97261
],
[
-6.72444,
-7.03687,
-8.30839
],
[
-6.70268,
-5.86548,
-8.90715
],
[
-5.67502,
-2.82259,
-8.9746
],
[
-5.25711,
-3.459,
-4.50975
],
[
-6.36422,
-7.69453,
-6.3111
],
[
-7.15283,
-7.94701,
-8.60624
],
[
-5.7153,
-3.31362,
-9.88917
],
[
-5.04995,
-1.9903,
-8.81335
],
[
-3.5232,
-1.09978,
-6.46369
],
[
-2.7796,
-0.995613,
-5.37204
],
[
-1.81818,
0.0526081,
-5.3901
],
[
-1.75724,
1.05899,
-6.32193
],
[
-2.73431,
1.11813,
-7.30664
],
[
-3.6125,
-0.0490939,
-7.47738
],
[
-4.44691,
-0.220265,
-8.40317
],
[
-2.63994,
-1.79571,
-4.40396
],
[
-2.78443,
2.21949,
-8.37051
],
[
-4.12152,
-2.03825,
-6.56499
],
[
-1.3147,
0.18327,
-4.5145
],
[
-1.01871,
1.84986,
-6.31636
],
[
-2.44486,
1.88335,
-9.37681
],
[
-2.21578,
3.1232,
-8.04662
],
[
-3.79423,
2.42054,
-8.49447
],
[
0.159656,
5.16771,
-4.61166
],
[
0.0418425,
4.55964,
-5.83946
],
[
-0.918878,
4.64046,
-6.74748
],
[
-1.8824,
5.58672,
-6.38945
],
[
-1.83976,
6.30921,
-5.25486
],
[
-0.783786,
6.03228,
-4.25373
],
[
-3.0329,
5.8617,
-7.09331
],
[
-3.61741,
6.94072,
-6.43838
],
[
-2.95517,
7.18544,
-5.33735
],
[
-0.79793,
6.39219,
-2.91887
],
[
0.866959,
3.83295,
-5.97916
],
[
-3.17058,
5.23846,
-7.91266
],
[
-4.48864,
7.53676,
-6.78532
],
[
-1.43086,
7.11211,
-2.48764
],
[
-0.193652,
5.88184,
-2.33596
],
[
0.281921,
3.2573,
-2.49523
],
[
0.321478,
1.88594,
-2.83461
],
[
0.613396,
1.04812,
-1.77591
],
[
0.723822,
1.40542,
-0.463405
],
[
0.706703,
2.706,
-0.216082
],
[
0.488476,
3.76079,
-1.23
],
[
0.607631,
4.95358,
-0.901418
],
[
0.0914837,
1.50912,
-3.99639
],
[
0.64115,
3.1521,
1.18506
],
[
0.13898,
3.87112,
-3.35679
],
[
0.894433,
0.167395,
-2.11746
],
[
0.990996,
0.578107,
0.148782
],
[
1.30553,
4.026,
1.46169
],
[
1.06486,
2.39622,
1.82697
],
[
-0.337684,
3.34206,
1.57076
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_11819"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4917282978693791006469162
|
4917282978693791006469162311415972080675005326015333962291780624897170595199013115650512717272195655827962240300702806872434839254332252528755684412388097
| 2025-04-16T15:44:05
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.022838
|
[
[
0.14068616228469458,
-0.8146423922869344,
1.9300798912803334
],
[
0.1437576417639736,
0.15074099705612515,
1.094952296310759
],
[
-0.9142931030504975,
-0.47620724339475456,
-0.5987888923009514
],
[
4.579466192422147,
2.197957306715858,
-2.3946915732920697
],
[
-1.5100725265407478,
-0.659936615211178,
2.0493008221342346
],
[
0.2578499000495514,
0.9500381338957565,
-2.4194004396946274
],
[
-2.6966184831103397,
-1.9451922814896903,
0.7840186621123353
],
[
-0.23484827841755973,
-0.9877518950581023,
-1.292692610097464
],
[
-0.19707207294559695,
0.19540515679165812,
2.401972406336979
],
[
-0.4440484239420746,
-0.2969040456634647,
-1.1419156208351016
],
[
0.17539392376465138,
0.1841790575738726,
-0.23376634402523994
],
[
0.30957026677178895,
0.8033763980935602,
-0.3818747063335601
],
[
-0.14169784682869543,
0.29568421342074097,
-0.4205632925515913
],
[
0.23169787626918162,
-0.006326432482161445,
0.5374547037439524
],
[
0.23142034600421785,
0.3001606898663992,
-0.00852130660108997
],
[
-0.99121668695976,
-2.280097592324362,
-1.6437423768143264
],
[
0.49643659786438127,
0.3275793791217053,
-2.1117364589303085
],
[
-0.3680801512417423,
1.3481292805239824,
2.1310118031141223
],
[
0.1999202272897879,
0.12168748108376667,
0.11656357856687258
],
[
-0.6148119286922207,
-0.9983717641033577,
-0.9947508614276581
],
[
1.2717520843238677,
2.6405400239460923,
5.1429827226103555
],
[
-0.9600639147175737,
-1.3418198034064461,
-2.9103037779012935
],
[
-0.08115288496268717,
-0.3498308017562167,
0.7047317345404908
],
[
-0.2954179578227913,
0.750793085703701,
-1.536615694538301
],
[
0.05258548059505437,
0.7383128966011101,
0.8538869063169712
],
[
0.5256770131245513,
-0.702988497563687,
0.010985081528306075
],
[
0.34591242132775907,
0.2685105313524732,
0.058651251448669346
],
[
0.18209411145833204,
0.4211196540046359,
0.729306172220957
],
[
1.0717004637992609,
-0.5169738374717022,
-0.34824497647657204
],
[
-0.6872386550269914,
-0.29218039382557304,
0.05354035816294543
],
[
0.6634144163440056,
0.617478821082107,
2.0600507834911914
],
[
0.3145614751307472,
0.7578007248940367,
-1.1196351442509769
],
[
-0.20459227584403783,
-1.336256188876,
-0.2031595258511622
],
[
-0.2209617914254728,
0.6841858221123897,
2.930164537487765
],
[
0.9389716145803251,
-2.8392907213536813,
-1.2846572416446842
],
[
0.40602721128307345,
0.9487458835995187,
0.4714588740176396
],
[
0.4730893643243019,
0.9487415471891288,
-0.5547526447898989
],
[
-0.16251001485474614,
0.12106780803902721,
-0.8144645994609419
],
[
-1.6718293069107406,
1.177699679373871,
-0.6432934721341302
],
[
0.10500487667216946,
-2.6587356019427815,
0.1648243570799208
],
[
-0.21179245165569233,
0.5482046651009095,
-0.10260727536750566
],
[
-0.07449822957810213,
0.12806937625481699,
0.9430825316301014
],
[
0.5424936126172013,
-0.38250435312219666,
-0.05646006327857238
],
[
-0.2992569819411109,
0.4571573925512239,
-0.638809623790809
],
[
-0.24892860295408234,
0.548165637407399,
-0.7700120565524439
],
[
0.1948526981079646,
-0.08562632592107237,
1.2320002102781937
],
[
-1.0044123837767103,
0.30906203947407396,
-1.7659120667334678
],
[
-0.136475507795947,
-0.516306030271633,
-0.8108653788371927
],
[
-0.55848195772535,
1.344803253754807,
-0.8510422211010922
],
[
2.265058921091636,
-0.3908194200451354,
2.0391362761799354
],
[
0.8599578808630542,
1.0879836848139337,
-1.0592983300836911
],
[
-1.4055433540883677,
-1.4873714181487871,
-0.23737206926457424
],
[
0.31956309087464163,
-0.4733582217684856,
0.9386593930322409
],
[
-0.052690855367532805,
2.611624839465177,
-0.0686774659115255
],
[
-0.6957033281083872,
-1.542018861884315,
0.7319297005069427
],
[
0.5286301086001817,
1.6383218638267523,
0.13440877460404474
],
[
-0.24982884175105866,
-1.3195002991288107,
-0.32143728744522526
],
[
-0.4475565799476326,
0.41356996351554265,
-0.15183940980792718
],
[
-0.8062644474133397,
-1.0815224333327453,
-0.41248455999491074
],
[
0.7604025711280723,
-0.25434477953126644,
0.05922756038950823
]
] |
[] | null | null | null | null | null | null | 5.919466
| 1.683993
| null |
CO_7317224757482096236902329
|
7317224757482096236902329887168497271967326252616911619215110847707465337701345613855774961617036352297287899307466557227967442876329917439231673924602861
|
2891308623750684039977127522155239879540128328141089309065668924593110880199687813160263491463527382981525536438751087663228667856697625999681304198995742
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.62125,
-3.26203,
-7.14443
],
[
-6.09917,
-3.90896,
-6.07465
],
[
-7.28801,
-4.48946,
-5.87036
],
[
-8.01777,
-4.57602,
-7.00563
],
[
-7.49389,
-4.07265,
-8.34248
],
[
-6.37615,
-3.26308,
-8.2202
],
[
-9.09567,
-5.20938,
-7.38202
],
[
-9.25982,
-5.10145,
-8.73894
],
[
-8.31279,
-4.4583,
-9.41897
],
[
-5.96345,
-2.41086,
-9.20212
],
[
-5.4704,
-3.93413,
-5.17677
],
[
-9.62279,
-5.90387,
-6.81644
],
[
-10.0375,
-5.73911,
-9.14905
],
[
-6.43213,
-2.50341,
-10.1139
],
[
-4.95066,
-2.29413,
-9.25675
],
[
-3.15112,
-1.77129,
-6.89554
],
[
-2.93624,
-1.22878,
-5.64626
],
[
-1.71754,
-0.55344,
-5.68651
],
[
-1.03902,
-0.265561,
-6.81972
],
[
-1.29378,
-0.773328,
-8.03229
],
[
-2.4826,
-1.6461,
-8.19045
],
[
-3.05652,
-1.99612,
-9.1668
],
[
-3.72386,
-1.19991,
-4.72285
],
[
-0.810293,
-0.152984,
-9.26937
],
[
-3.98087,
-2.41355,
-7.06482
],
[
-1.69957,
0.215893,
-4.97825
],
[
-0.29723,
0.507848,
-6.69921
],
[
-0.111933,
0.674314,
-9.18711
],
[
-1.76095,
0.301139,
-9.69754
],
[
-0.27946,
-0.790695,
-10.0005
],
[
-0.168513,
4.89109,
-4.11646
],
[
-0.691726,
4.66597,
-5.3118
],
[
-1.05929,
5.61771,
-6.21401
],
[
-0.941671,
6.85293,
-5.76542
],
[
-0.469349,
7.24155,
-4.4385
],
[
-0.0342421,
6.16702,
-3.62866
],
[
-1.49865,
8.02544,
-6.20447
],
[
-1.20035,
9.01549,
-5.22472
],
[
-0.505518,
8.5557,
-4.18723
],
[
0.479461,
6.46167,
-2.37752
],
[
-0.740747,
3.59524,
-5.58564
],
[
-1.75031,
8.17891,
-7.19874
],
[
-1.64565,
10.0196,
-5.32053
],
[
0.673934,
7.37186,
-1.99373
],
[
0.782935,
5.68482,
-1.74634
],
[
0.276972,
2.66187,
-2.24523
],
[
-0.528243,
1.57671,
-2.59374
],
[
-0.879182,
0.58371,
-1.62246
],
[
-0.312052,
0.62074,
-0.370617
],
[
0.513177,
1.63293,
-0.071284
],
[
0.86217,
2.75447,
-0.939941
],
[
1.6114,
3.73123,
-0.658805
],
[
-0.998272,
1.53964,
-3.75217
],
[
1.21737,
1.51845,
1.29746
],
[
0.379048,
3.53285,
-2.94771
],
[
-1.36647,
-0.298373,
-1.94731
],
[
-0.704457,
0.148904,
0.515301
],
[
2.28323,
1.81632,
1.21447
],
[
1.30894,
0.628324,
1.89928
],
[
0.681242,
2.27316,
1.92975
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_13423"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4917178827258403079761466
|
4917178827258403079761466848857986348307140268635835470230945845852479265171082291674996569202425004980214185418293913276546526569014932629547962839236791
| 2025-04-17T17:56:16
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.403384
|
[
[
-1.0244379269580044,
0.1087272513509964,
-1.8075155880156968
],
[
2.421351824370154,
-0.8282500480909405,
-1.3476262569187356
],
[
-1.7697541263390604,
-0.2174562372661488,
1.0806551512547335
],
[
-0.059522869937071274,
1.2907238797803773,
0.17048077079271418
],
[
0.23955631917804715,
-1.5197904222248706,
-0.0807604398223868
],
[
2.4657566667643613,
1.5094827747276998,
0.0462352412198515
],
[
0.33215906213464697,
-0.06652226994766602,
0.021031070022540902
],
[
-2.4085203860259687,
-0.6899445751103885,
1.534876793971887
],
[
1.8552074294855692,
1.3799585327870179,
-1.3239451197786216
],
[
-3.2613405353869847,
-2.0664686708684794,
0.5719204935241439
],
[
-0.21210163771650356,
0.3720401612099445,
0.7175891913470165
],
[
-0.33366553110415353,
0.03491664636844596,
-0.051927213497843364
],
[
-0.5641019455908669,
-0.8997401097814585,
-0.920177611949808
],
[
0.3637558828007752,
-0.3869348636177202,
0.8639040143180082
],
[
1.8489022887784228,
1.6499260980305512,
0.3572937640375088
],
[
0.5980256840723011,
0.1095910643006962,
-2.7424846958059974
],
[
-1.071570371487559,
-1.5581069444314348,
1.0477981697292538
],
[
0.9216519914824282,
1.3915844490427667,
-0.5893702089337426
],
[
0.45699694536679175,
2.1982001456977014,
3.32745344819383
],
[
0.9569070079536106,
0.5959962440097533,
-0.770029402194004
],
[
-0.5489071635840991,
0.21118145143173295,
3.247576768808937
],
[
-0.5581307084837552,
-2.1497581052303487,
-2.4878159864185934
],
[
0.25828354108855733,
0.43120137452048485,
0.48965878842471855
],
[
0.6293258942677493,
-0.996632863536944,
-0.1612429157387708
],
[
-0.1913163554348712,
0.24269197753109903,
0.12940195516768221
],
[
-0.31085687973451953,
-0.8274998490934602,
-0.7324934338576505
],
[
0.11665464318506383,
-0.2494073426611449,
-1.1261917967607464
],
[
-0.6738825110256087,
0.4560602807225389,
-0.5473460558436777
],
[
-0.5068179643381833,
0.2563044033865342,
0.8617314727125885
],
[
0.20996855744563336,
0.2677260747129115,
0.2876028790178264
],
[
2.3677060914347305,
1.4367004627409443,
1.050014075438574
],
[
-2.014418736956597,
-1.4382832525333158,
-0.4158470126113628
],
[
0.8226690879189341,
-0.23468392846377648,
0.07178146846872997
],
[
-0.8145903553622537,
-1.4768426137217232,
0.6292478388807281
],
[
0.9570631187276526,
1.1441098444924713,
-2.1636953282239992
],
[
-1.3660169733829772,
-2.7030276976668475,
1.6839539103613466
],
[
0.4276247032307639,
0.6585793187590895,
0.9078752156732097
],
[
0.45704030947069235,
1.5443518506741667,
-1.257728133122416
],
[
-1.7394989910476164,
-0.39302578565159757,
0.12747528803137886
],
[
0.051471023124809126,
-0.564617978427284,
-0.3024737311684568
],
[
0.16225590120588868,
1.003787940680542,
-0.835964522174856
],
[
-0.5395838812454715,
-0.30895232829120545,
-0.368571032897897
],
[
0.5725969735449932,
0.17685746227129642,
0.1017772864188483
],
[
0.5833122436188297,
0.8421308977495204,
0.6436447213757251
],
[
0.15757431254878063,
0.01008618701855068,
0.3488919689067689
],
[
-1.41299330713849,
-0.6328253774525271,
-0.11168511687805585
],
[
2.178430450729421,
0.11249082192852888,
2.7354944022572214
],
[
-0.20532903196930893,
2.954725965937061,
1.9615665671225542
],
[
0.968129638043084,
-2.1097980834859524,
0.44157667001974077
],
[
0.6227995966307099,
0.9353550483150157,
1.3309614317897376
],
[
0.10034930647740178,
0.35805176857369114,
-2.31431620671232
],
[
-0.6381678350530802,
0.9129835071126995,
0.14716129027913116
],
[
-2.166461958052857,
-0.17725771295029888,
-3.858000250186418
],
[
0.35239318665570274,
-1.180271170735176,
-1.9609681424887258
],
[
0.9051476135378624,
-0.3662046537480417,
0.7272160224129484
],
[
0.008082852146551073,
-0.9943172203886523,
-0.7158849820637234
],
[
-0.37106013246179115,
-0.23636428748992447,
-0.3994562486190165
],
[
-0.8029904575688448,
0.18863081648030747,
0.6935091044510172
],
[
-0.16174290385674464,
0.0859350783408446,
0.5597568623800275
],
[
0.35864021946362223,
0.4018907094119959,
0.47640671827269726
]
] |
[] | null | null | null | null | null | null | 4.428221
| 1.78274
| null |
CO_3331596195715951030067971
|
3331596195715951030067971668426053375165978556393513106521217181109191594948630996473683856276916928762459775338839119358424845771822198266264916374937969
|
5800313164219663161173023388330138953445483341238274780862318930067909493236470777769228952064776149451237657094180905795357298585657427420332432670661045
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.28933,
-3.62571,
-6.83532
],
[
-6.36319,
-3.36767,
-6.01055
],
[
-7.59365,
-3.72341,
-6.23523
],
[
-7.75528,
-4.54417,
-7.26809
],
[
-6.81618,
-4.76523,
-8.25967
],
[
-5.5975,
-4.13856,
-8.10305
],
[
-8.88943,
-5.17237,
-7.69322
],
[
-8.48866,
-5.87031,
-8.82904
],
[
-7.27461,
-5.73078,
-9.15733
],
[
-4.70809,
-3.93574,
-9.17703
],
[
-6.04969,
-2.83885,
-5.13169
],
[
-9.67131,
-5.38329,
-7.09173
],
[
-9.2053,
-6.55743,
-9.18665
],
[
-5.15475,
-3.86798,
-10.1096
],
[
-3.98882,
-3.29434,
-9.03608
],
[
-3.23869,
-1.70717,
-6.68474
],
[
-3.08014,
-1.12375,
-5.47
],
[
-2.32428,
-0.00473807,
-5.49712
],
[
-1.99078,
0.577766,
-6.72725
],
[
-2.32698,
0.156495,
-7.94013
],
[
-2.83522,
-1.16616,
-7.98176
],
[
-2.91526,
-1.78868,
-8.99617
],
[
-3.59309,
-1.63858,
-4.47392
],
[
-2.03237,
0.930084,
-9.20821
],
[
-3.79525,
-2.59749,
-6.70633
],
[
-2.03768,
0.514991,
-4.6393
],
[
-1.5295,
1.53971,
-6.42182
],
[
-2.91363,
1.49723,
-9.43696
],
[
-1.74445,
0.291558,
-10.0917
],
[
-1.21222,
1.63192,
-9.08285
],
[
-1.1746,
4.86099,
-3.71121
],
[
-1.95103,
4.49405,
-4.68968
],
[
-2.42226,
5.20738,
-5.73922
],
[
-1.83741,
6.42008,
-5.75478
],
[
-1.00084,
6.9424,
-4.75129
],
[
-0.575873,
6.12557,
-3.76333
],
[
-2.01003,
7.42635,
-6.64596
],
[
-1.28659,
8.47117,
-6.12391
],
[
-0.541417,
8.23338,
-5.07067
],
[
0.210405,
6.55036,
-2.76813
],
[
-2.36057,
3.45491,
-4.48397
],
[
-2.45458,
7.46558,
-7.54075
],
[
-1.42849,
9.41884,
-6.64161
],
[
0.242825,
7.54682,
-2.79341
],
[
0.234748,
6.01229,
-1.90885
],
[
0.264465,
2.90387,
-2.06866
],
[
0.30276,
1.61993,
-2.64205
],
[
0.998617,
0.626337,
-1.90272
],
[
1.48121,
0.993623,
-0.672363
],
[
1.25385,
2.13318,
-0.0240437
],
[
0.590156,
3.19485,
-0.686455
],
[
0.533644,
4.33997,
-0.269324
],
[
-0.0119236,
1.30985,
-3.73702
],
[
1.98762,
2.53714,
1.2697
],
[
-0.368174,
3.58363,
-2.64796
],
[
1.06033,
-0.305719,
-2.22074
],
[
2.18267,
0.309201,
-0.16629
],
[
2.8516,
3.16894,
0.937407
],
[
2.44622,
1.61036,
1.63721
],
[
1.24468,
2.97205,
1.92853
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_12790"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4917674457788943721952615
|
4917674457788943721952615515681087478088318680458971584468507215307071966117761257800201446473713099874438696297857568967756224926584470012200074457269524
| 2025-04-16T18:47:00
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.667276
|
[
[
2.0324798862311946,
0.338010614314993,
-1.492687857287
],
[
-0.03956605886045977,
-1.7217457269107135,
2.336535973550984
],
[
1.067919113939129,
0.4084256798698152,
-1.7966832348613286
],
[
0.24167942570502018,
0.9112012424423852,
1.6714303571548552
],
[
-2.3336132329480836,
0.9441362793548859,
-1.3173017390610506
],
[
-2.8033375428097,
-0.5497961277140612,
0.7708880114512358
],
[
-5.455724639941434,
4.138444582932334,
-1.7186712119441614
],
[
0.06636832737881891,
-0.6136410978869046,
-0.11782157122102879
],
[
1.959571818343127,
0.7679522616171655,
-0.557458564873296
],
[
3.6830694550514242,
1.3397209807776576,
-1.3482593728356842
],
[
-0.141886914321702,
0.2739418853660225,
-0.4834100210526431
],
[
3.6910527865795233,
-4.429729941653399,
2.810453592259787
],
[
0.8008482708361556,
-0.7279618850000384,
-0.18408062105801823
],
[
-2.6080473008933778,
-0.9157371277103873,
0.686258626278838
],
[
-0.5285693988547209,
-0.9309449189483253,
1.1515034242075226
],
[
-2.482816105238855,
-0.804907150961251,
-0.41937598338679305
],
[
3.405326705978515,
0.3029117086178529,
0.03398462168331051
],
[
0.3598813001172572,
1.9401056721021506,
-0.28218236603025226
],
[
0.7767248198362555,
-0.957453395662758,
0.344884692065315
],
[
0.5264532305843719,
-0.6677117990405543,
-0.6875205217023452
],
[
-0.3763488185735075,
-1.7070626413299725,
1.4557286315325244
],
[
1.1793258332701433,
1.322592159736923,
-0.965128842053163
],
[
-1.7681149632116178,
0.21264932634876804,
-0.8461767686434457
],
[
-1.1947851363107047,
-1.0513366806075422,
0.6297421896651949
],
[
0.3314591654976914,
-0.17939079322116905,
0.7260061639141218
],
[
-1.0286442450363618,
-0.26402278023980086,
0.4328578832894875
],
[
-0.18341021201171503,
0.6549367340314395,
-0.37417540968600976
],
[
0.6450150270589838,
0.46029695367362683,
-0.029634898513353707
],
[
0.12192034632171288,
-0.015245344551915957,
-0.8573473618082386
],
[
0.11267121660075534,
1.5323616759456526,
0.43219918255123746
],
[
0.32207734161879803,
1.2088958157199576,
-0.36595054009918415
],
[
0.792899630591177,
0.5553207145509967,
-1.1118599604216004
],
[
-0.8936864808769356,
-0.6546548673560857,
0.14142638753827771
],
[
-2.4269804850564514,
-1.463677271777503,
1.954029885864631
],
[
3.2952512646372494,
-0.13444563409236024,
-1.45831746853539
],
[
-1.282007694896358,
2.079126652797062,
-0.7099657818812923
],
[
-1.0462804260927332,
-3.2565748203683103,
0.3948522817078906
],
[
0.757093890000457,
1.916368161626966,
-0.19367449540498546
],
[
0.43117145328879336,
-0.6907728294948898,
0.3550301578138978
],
[
-0.9172375257053478,
0.8601877106137275,
-1.279882853805229
],
[
-0.7198701432121878,
0.8403746515415463,
0.7172336056950318
],
[
0.09107632649929893,
0.9694435703912719,
-0.19259429557682167
],
[
-0.20410703152139015,
-0.9011581159790077,
-0.1460390272701838
],
[
1.886832870460272,
-0.4921695700405629,
1.5124055153305997
],
[
0.007196012857680042,
-0.27943264820191566,
0.04652838256221951
],
[
2.057826204961091,
0.7341672882682133,
-0.6313683435614671
],
[
-2.1952166953493406,
-1.5082165428938024,
0.1479830400480474
],
[
1.1211138601939867,
2.136909321244603,
-0.775883556220584
],
[
-0.7281136593636907,
-0.9518507534388013,
0.4406183233235377
],
[
0.5884855812141705,
0.867039239030021,
0.3582521107337119
],
[
0.5813478497121328,
-0.4288579783456968,
0.018987796810848855
],
[
-1.3733801982252978,
0.13308139938364755,
0.5166052425885471
],
[
-0.18106941768316104,
0.4854307882944107,
-0.12420997100766419
],
[
-2.4450503071518286,
1.409953483455058,
0.7658577753987671
],
[
-0.27019435950693327,
-0.6997361897711423,
1.1444480845028961
],
[
0.14206470714769442,
-0.9934022377963497,
0.12106563983383219
],
[
0.532897136424,
-0.9050695581508414,
0.5191940795914125
],
[
0.9434511265132564,
-1.0369051068294248,
-2.151826572986407
],
[
-0.08194904991030207,
0.11598770326707271,
-0.8711458196694072
],
[
1.1574876705458044,
0.07360926544813998,
0.853648403745518
]
] |
[] | null | null | null | null | null | null | 7.060134
| 1.964156
| null |
CO_6961203958472654947514667
|
6961203958472654947514667002050348120706072132190875397801792906092385300362011470451280372269876316790670247897170077469031350276343909380354962394333815
|
5933259937702512188169684557487241497945426586686068536695762320849725136580683658696071909367201620929451113562250682220867004737327771670083685942258361
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.71165,
-3.29763,
-5.80006
],
[
-1.67563,
-4.11734,
-5.63555
],
[
-1.68611,
-5.22933,
-4.82123
],
[
-2.87669,
-5.50542,
-4.31579
],
[
-3.95294,
-4.63449,
-4.34552
],
[
-3.85557,
-3.51096,
-5.21412
],
[
-3.20423,
-6.38259,
-3.3041
],
[
-4.51398,
-5.98888,
-2.86376
],
[
-5.05128,
-5.01108,
-3.53575
],
[
-4.88421,
-2.64527,
-5.46751
],
[
-0.67693,
-3.84686,
-5.96902
],
[
-2.79672,
-7.02484,
-2.80401
],
[
-5.11207,
-6.37082,
-2.02525
],
[
-5.7932,
-2.919,
-5.33908
],
[
-4.67442,
-1.91682,
-6.25144
],
[
-2.17848,
-1.02671,
-7.07022
],
[
-0.910441,
-0.737761,
-6.85435
],
[
-0.607003,
0.463245,
-7.47299
],
[
-1.57756,
1.4369,
-7.74012
],
[
-2.92253,
1.1871,
-7.69638
],
[
-3.26151,
-0.178225,
-7.42635
],
[
-4.41086,
-0.699557,
-7.29051
],
[
0.0125837,
-1.3651,
-6.26399
],
[
-4.02847,
2.09286,
-8.05222
],
[
-2.51897,
-1.98787,
-6.79992
],
[
0.394719,
0.744437,
-7.5225
],
[
-1.10692,
2.39277,
-7.87878
],
[
-4.96607,
1.71365,
-7.56446
],
[
-4.283,
2.06572,
-9.09837
],
[
-3.81651,
3.0857,
-7.77258
],
[
-2.12358,
4.78014,
-5.22619
],
[
-0.94932,
5.33813,
-5.59072
],
[
-0.658388,
6.6454,
-5.92332
],
[
-1.73516,
7.45806,
-5.85295
],
[
-3.12951,
6.99581,
-5.39131
],
[
-3.23501,
5.54892,
-5.13303
],
[
-1.85482,
8.85121,
-6.01247
],
[
-3.23186,
9.10058,
-5.81252
],
[
-3.98217,
8.09198,
-5.45728
],
[
-4.46048,
4.98102,
-4.88121
],
[
-0.12832,
4.59163,
-5.82554
],
[
-1.12697,
9.30223,
-6.53226
],
[
-3.52133,
10.1756,
-5.82873
],
[
-5.30822,
5.31719,
-5.45803
],
[
-4.44799,
4.01235,
-4.55364
],
[
-1.91384,
2.23357,
-4.42815
],
[
-0.595362,
1.73675,
-4.47827
],
[
-0.634973,
0.382779,
-4.04394
],
[
-1.64272,
-0.12428,
-3.34206
],
[
-2.7592,
0.520928,
-2.90137
],
[
-2.94227,
1.83498,
-3.5541
],
[
-3.901,
2.59346,
-3.49304
],
[
0.412318,
2.21835,
-4.97143
],
[
-3.58573,
-0.13407,
-1.80272
],
[
-2.02196,
3.20795,
-4.93958
],
[
0.184555,
-0.0927701,
-4.38359
],
[
-1.62253,
-1.18171,
-3.20487
],
[
-3.97309,
0.600994,
-0.92055
],
[
-3.06952,
-0.913477,
-1.1996
],
[
-4.56799,
-0.504374,
-2.27703
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_9893"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4916446821138611356538343
|
4916446821138611356538343073457796718551732748584586106065824345964960005039502465219382008322494735417864410532590391997108828706590377962899314685669072
| 2025-04-16T19:00:55
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.925303
|
[
[
-1.9421871490893792,
0.2540780902922778,
-1.2376115253229305
],
[
2.7796173779760753,
-0.05372422196348395,
2.391166071644951
],
[
-2.3796962661632444,
-0.2584431209909115,
-1.110077695751286
],
[
0.8884394243049638,
0.54604513272666,
-1.2843059924030895
],
[
0.9120685245203971,
0.8619309475905312,
0.9454805665758041
],
[
1.5320060902936676,
1.3096349654914259,
-1.4927182121597302
],
[
0.982079870267905,
-0.5611401772944565,
1.799272071864194
],
[
-3.4945266677020355,
-0.7941224983211735,
-1.251969380124417
],
[
0.9880727894269667,
0.9108673388423506,
-1.7942418358117251
],
[
1.7618878778914926,
-0.12738769254149968,
0.7406935859052527
],
[
-0.5511707698077101,
-0.5719595212176545,
0.13434633029442786
],
[
-0.029027367417706392,
-0.023979395446742238,
0.23562189403114628
],
[
1.2800042732961507,
-0.41784306231390717,
1.682514222111847
],
[
-3.6418518742939106,
-1.071193103783624,
-0.07445269726900651
],
[
0.7877696570997367,
-0.08726201992020273,
0.7294883014573393
],
[
0.4262617694451682,
-1.333194683140618,
0.255407200076831
],
[
0.9548515494287224,
0.580849162517276,
1.029090895306538
],
[
-1.157019338223678,
-1.6676273252427731,
-0.38871279187764457
],
[
-0.6477773204774516,
0.6554440940470766,
-0.46793337237052135
],
[
1.3567544007898105,
0.09218861576434913,
-2.4742083306145872
],
[
0.9453591470848826,
-0.5084527910552357,
3.229637039025261
],
[
-1.800165372404546,
0.4066121930446924,
-1.3799845512493583
],
[
0.503136351917023,
0.5963041291474475,
-1.0939028849963646
],
[
-1.576913956293122,
-1.199056500544913,
0.36597655856152456
],
[
0.05030452872988317,
0.7509968969920338,
-1.0031504883532032
],
[
1.1265170275400007,
0.6563677494601592,
0.638007387868648
],
[
0.25750255357730767,
-0.08815488681951597,
-0.8438741347263242
],
[
-0.5650125917727794,
1.4901467207984251,
0.6569921925563277
],
[
0.413597716542039,
0.21957067097234173,
0.47325848432951423
],
[
-0.22836187575610897,
-0.341373500572484,
0.6477382927839411
],
[
0.2534280623748079,
-2.1144857431176063,
-2.528972857430646
],
[
2.539553698782391,
0.24220976869572444,
-0.68494035752026
],
[
0.04972605158384925,
-0.06766578136752467,
0.6104191449670905
],
[
0.542549985952272,
1.4093160311277195,
3.4092598302022985
],
[
0.2085457811966549,
-0.10849178426681617,
-1.154378464296132
],
[
-0.30055573685293363,
0.8427423316145188,
1.0154051841155107
],
[
-0.984937564714954,
-1.3809298887143913,
-3.874049305040027
],
[
0.39729801716788404,
0.4166531513028748,
3.427984450266575
],
[
0.21722033654092957,
-0.17443297522221424,
-1.0315886676912123
],
[
1.2511411257399156,
0.15277260532386794,
0.20667158462607127
],
[
-1.8896385279826402,
0.7791879009378092,
1.3669102739233294
],
[
-0.3423353163969992,
0.3980057193435417,
0.5214316673526832
],
[
-0.32800348005785307,
-0.18663043036737312,
-1.074627540812551
],
[
-0.9573710038653469,
-0.17994368554590165,
0.4468670906956131
],
[
-0.6967917671162921,
-0.05728441489372266,
-0.8078298915641512
],
[
-1.5459606589288788,
1.0877798735256008,
-1.4770854527035664
],
[
-0.8301493958417865,
-1.37647205883341,
1.4117487573565428
],
[
0.7210019463239934,
0.3787585618272634,
-0.36939451723096933
],
[
-1.1150558948790739,
1.439905070019198,
-0.017582669752157932
],
[
-1.0432579480508617,
-1.8231353382406903,
0.15060917018026734
],
[
0.39888861249895774,
-0.09286206029792535,
1.5359608965694018
],
[
0.5480138630437468,
0.5395752084246914,
-0.7104080957410784
],
[
-0.23715394782195426,
0.690495299229926,
-0.9914898808143336
],
[
0.5304383917328365,
0.4949882367941014,
-1.270034865809404
],
[
0.7201476734771516,
-0.6607778788268494,
-0.10465189286641864
],
[
0.9017825590751763,
-0.06709641068330988,
-0.30816873893372176
],
[
1.195617727105596,
-0.48190528664729243,
0.0757596913605704
],
[
-0.7733467561423994,
1.777720112225599,
1.9120187420057362
],
[
0.7129102045361427,
-0.804603602233947,
0.5790625614365716
],
[
-0.07618639414295222,
-1.2994964379994671,
-0.3224628485024743
]
] |
[] | null | null | null | null | null | null | 4.229105
| 1.829098
| null |
CO_4166049297220485081598550
|
4166049297220485081598550681799155937154688340214825423258017345134316022891825087260400103134971849246793964857608455618485059820073581125493866522191166
|
2704581466852323139354783655790271736753171209885205702892676828326389959617664678259628270791827342769235774949035915359309900927742239162147489246985514
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.343558,
-1.26239,
-4.21771
],
[
-1.11706,
-1.93327,
-3.36856
],
[
-0.642336,
-2.40295,
-2.1377
],
[
0.61329,
-2.09021,
-1.90497
],
[
1.41733,
-1.31758,
-2.75991
],
[
0.890229,
-0.862155,
-3.94896
],
[
1.45611,
-2.36817,
-0.875055
],
[
2.69934,
-1.69179,
-1.06828
],
[
2.6282,
-1.04106,
-2.17405
],
[
1.52433,
-0.0103119,
-4.86418
],
[
-2.15569,
-1.98608,
-3.64054
],
[
1.22434,
-3.00097,
-0.122019
],
[
3.5894,
-1.75102,
-0.543274
],
[
2.63112,
0.22132,
-4.78253
],
[
1.05527,
-0.0373359,
-5.82068
],
[
-1.73787,
-0.49171,
-6.61522
],
[
-3.11748,
-0.735042,
-6.80543
],
[
-3.48803,
-0.18067,
-8.04518
],
[
-2.56326,
-0.254915,
-9.07667
],
[
-1.22154,
-0.420501,
-8.97845
],
[
-0.720103,
-0.503613,
-7.66136
],
[
0.483947,
-0.623801,
-7.27565
],
[
-3.85633,
-1.24539,
-5.961
],
[
-0.16695,
-0.479083,
-10.2194
],
[
-1.35761,
-0.881491,
-5.66635
],
[
-4.46219,
-0.446349,
-8.35961
],
[
-3.09537,
-0.0572715,
-9.99009
],
[
0.0721133,
-1.56697,
-10.5499
],
[
0.775099,
-0.0454778,
-9.92473
],
[
-0.494124,
0.0798714,
-11.1293
],
[
-5.4098,
3.23972,
-5.99616
],
[
-5.39198,
2.6953,
-7.28833
],
[
-6.37391,
2.26047,
-8.09014
],
[
-7.54461,
2.30796,
-7.43184
],
[
-7.71372,
2.6375,
-6.02632
],
[
-6.5393,
2.98991,
-5.31379
],
[
-8.81411,
2.23126,
-7.83346
],
[
-9.68699,
2.44994,
-6.84268
],
[
-9.04377,
2.69561,
-5.6759
],
[
-6.51009,
3.19786,
-3.98667
],
[
-4.33382,
2.55598,
-7.81131
],
[
-9.00714,
1.88134,
-8.78454
],
[
-10.7596,
2.41701,
-6.75337
],
[
-7.35586,
3.32043,
-3.48616
],
[
-5.59293,
3.16955,
-3.45359
],
[
-2.82501,
3.22763,
-4.88483
],
[
-1.66741,
3.44057,
-5.64727
],
[
-0.539867,
3.27494,
-4.87777
],
[
-0.490008,
2.91264,
-3.57093
],
[
-1.63569,
2.82117,
-2.86842
],
[
-2.91555,
2.85377,
-3.58371
],
[
-3.98773,
2.55094,
-3.00051
],
[
-1.62028,
3.57933,
-6.847
],
[
-1.66172,
2.09653,
-1.56604
],
[
-3.7912,
3.44646,
-5.3256
],
[
0.283851,
3.50959,
-5.3871
],
[
0.427349,
2.99835,
-3.04431
],
[
-2.0853,
2.62778,
-0.7885
],
[
-0.645602,
1.86722,
-1.33464
],
[
-2.36451,
1.2933,
-1.624
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_4032"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4917969772386292564504637
|
4917969772386292564504637508415544827864168665775249573865590028742802076716282272979037437742806219584247332298499708945827664703195928850331472238585965
| 2025-04-16T15:44:35
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.458447
|
[
[
0.24886095495199745,
-0.22918189096086922,
0.19144167769514392
],
[
0.5220994745527523,
0.8942502142276434,
-3.123763579351963
],
[
-0.9174586826352408,
0.36058249767732975,
1.9240696264797112
],
[
0.6344992318630899,
-2.893847100471018,
1.1750718146774948
],
[
-1.9457213235572774,
-1.0304481917586266,
2.186721667395214
],
[
-0.6655826215390351,
0.9319856574419396,
1.5668404749570144
],
[
0.4130027610365229,
-0.31483857175467195,
-0.7251518910672802
],
[
0.7150957553727325,
2.3331015365220567,
-2.2571883362336784
],
[
0.12542893596830987,
0.5051614555691806,
0.1756801268503953
],
[
1.382525687737933,
0.7547348827482647,
-1.0015763713816117
],
[
0.4772740003507091,
-0.8629673496737554,
-0.1763227828702021
],
[
-0.2612856380015954,
0.5701122103914892,
0.177338803824593
],
[
-0.2062266689200512,
-0.6920390613287871,
0.5658278369261105
],
[
0.09096141162396236,
1.4015408472983433,
-0.33864806664233166
],
[
-0.6637006194297494,
-1.8614865517303754,
-0.6643120532947477
],
[
1.4405338495257565,
-0.17999658975266036,
-1.8320336523610923
],
[
0.7664865549053255,
-1.6017138873138714,
0.07682818288068102
],
[
0.25174553514346487,
-0.054537298911620076,
1.2278372563037367
],
[
-2.491484589608583,
0.25508977483627865,
-0.7446570650017669
],
[
1.52851961634006,
-0.16932902019311444,
0.21226512038820877
],
[
-0.441372858731408,
1.1793518517324837,
0.5596571249410561
],
[
-0.9205115155498426,
-0.7802199666106434,
0.41089830107422715
],
[
0.9643352789517821,
0.27571937998490786,
-0.7348958052137433
],
[
-1.43858246485023,
0.6567666992160447,
0.8900135412765554
],
[
-0.505556068914676,
0.15114211501720562,
-0.07804584691820966
],
[
-1.3697246042664777,
-0.16813650733584812,
-0.9769715788284149
],
[
0.5623283537413326,
0.15023667252776124,
0.27997209765443903
],
[
0.40079663307058394,
-0.24710210689778936,
-0.28276127681732516
],
[
0.22726259572222895,
-0.3460780722046593,
-0.1143710894736586
],
[
0.4614591116581628,
0.15253497003449268,
0.2783090842698513
],
[
-0.004485973184412469,
-0.46497594048450086,
-0.9583857238966207
],
[
-2.2263261034876263,
-0.011720146453525032,
-2.506276085449076
],
[
0.6263597895609486,
-0.21798441205165803,
0.7409581069390464
],
[
2.517993066323016,
-0.652196122664922,
-0.913304401481564
],
[
1.6387641776865383,
-0.011611692829669649,
-0.5149617430507147
],
[
-1.2970853938225941,
0.9649337035856103,
2.5666259088475316
],
[
-0.060799509155904735,
0.5955972942538678,
-0.2603450705879915
],
[
-1.5527948417036124,
-0.5007383169713201,
-0.027594530696622998
],
[
1.176320700869832,
-0.08411508690013669,
0.9142063748426964
],
[
1.5238102746564557,
-0.47746913881826175,
1.8810047348960324
],
[
0.07446787470537172,
0.1507752546982066,
0.3577256705123587
],
[
-0.2913599449797738,
-0.005602078490605936,
0.49883896922047416
],
[
-0.1334582334465437,
0.1834119465758711,
-0.1456444139246884
],
[
-0.8354875170319495,
0.19826632036701927,
-1.8736154915913712
],
[
-0.7099831275228525,
0.44216208542239877,
0.37646806985923403
],
[
-2.295040862528506,
-1.6702812084014895,
-0.3678663662095124
],
[
-1.5887827115307145,
1.3839783852186027,
1.2200403904224102
],
[
3.9918218748236485,
-1.2652518051491686,
-0.7208848632434617
],
[
-0.13890953494788727,
0.8263723823920448,
-0.8890595309907422
],
[
0.19114203173719083,
0.03214325173937962,
-0.1372677699742108
],
[
1.4230364336018673,
-0.7540714119585856,
-1.972138735653519
],
[
-0.10963356112251879,
0.8434925306119989,
1.2920074572558347
],
[
0.6692382154978552,
-0.10850002344655728,
0.1895314889183228
],
[
-1.448022830269389,
-0.5845871482735071,
-1.4648047384789187
],
[
1.3424529193233947,
0.3836543691576404,
-0.15364422381226986
],
[
-0.492100187474322,
1.6835853154781912,
0.9206199258095942
],
[
-1.541316363401125,
-0.5850468077748535,
0.3762213281080397
],
[
1.5625994655955364,
0.14357247704031806,
2.7832165985998243
],
[
-0.8225520048384025,
0.2840205703945984,
0.6408867643676474
],
[
-0.5758709633894878,
0.13780808670881223,
-0.7006338267218847
]
] |
[] | null | null | null | null | null | null | 4.249139
| 1.634294
| null |
CO_3398938323687314004395529
|
3398938323687314004395529632059171602949190158451527051769202201392636679680658465960313953265959231535846847226335418213211236105868535106327031908069317
|
3121773511884806826324932519660702169923968805212024102670300990629249495446341472837660553633233216144664609979748066893278620627260795103195488809003416
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.46406,
-1.60125,
-7.22454
],
[
-7.00368,
-1.54242,
-5.94482
],
[
-7.39083,
-2.61644,
-5.33717
],
[
-7.07006,
-3.72147,
-5.95133
],
[
-6.33624,
-4.00073,
-7.13603
],
[
-6.19517,
-2.80702,
-7.86907
],
[
-7.29523,
-4.98374,
-5.33828
],
[
-6.73747,
-5.93932,
-6.14187
],
[
-6.19875,
-5.40435,
-7.25835
],
[
-5.89553,
-2.80861,
-9.15616
],
[
-7.25184,
-0.518239,
-5.56529
],
[
-7.62853,
-5.21511,
-4.41241
],
[
-6.7337,
-6.99715,
-6.02632
],
[
-5.61788,
-3.76909,
-9.45913
],
[
-5.46007,
-1.86505,
-9.47781
],
[
-4.82257,
0.40855,
-8.20307
],
[
-4.23193,
1.07821,
-7.16925
],
[
-2.86982,
1.40149,
-7.33862
],
[
-2.13299,
1.05238,
-8.45584
],
[
-2.77608,
0.579145,
-9.58296
],
[
-4.129,
0.117966,
-9.45665
],
[
-4.67881,
-0.443914,
-10.4076
],
[
-4.89549,
1.12847,
-6.08889
],
[
-2.04016,
0.413523,
-10.9289
],
[
-5.5695,
-0.276491,
-7.88765
],
[
-2.2488,
1.6501,
-6.40326
],
[
-1.0909,
1.30835,
-8.47069
],
[
-0.983547,
0.295841,
-10.7195
],
[
-2.20346,
1.37501,
-11.4599
],
[
-2.51278,
-0.384003,
-11.5333
],
[
1.03736,
4.00286,
-3.52506
],
[
1.79724,
3.71434,
-4.5882
],
[
3.05675,
3.38325,
-4.71714
],
[
3.57955,
3.36318,
-3.48328
],
[
2.99395,
3.65257,
-2.27364
],
[
1.65745,
3.95529,
-2.36042
],
[
4.9278,
3.11256,
-3.20372
],
[
5.10841,
3.41525,
-1.86147
],
[
3.93288,
3.69396,
-1.28387
],
[
0.941824,
4.29847,
-1.26391
],
[
1.24349,
3.71908,
-5.54897
],
[
5.63382,
3.01546,
-3.9438
],
[
6.04944,
3.26542,
-1.33151
],
[
1.41517,
4.15161,
-0.314296
],
[
-0.0420658,
4.04496,
-1.31718
],
[
-1.82071,
3.2378,
-3.27885
],
[
-2.33749,
2.35261,
-4.23576
],
[
-3.73236,
2.02428,
-4.07203
],
[
-4.29881,
2.3406,
-2.8982
],
[
-3.80506,
3.17753,
-1.95221
],
[
-2.44154,
3.52521,
-2.00916
],
[
-1.70966,
3.95561,
-1.13681
],
[
-1.65459,
1.98164,
-5.19964
],
[
-4.72907,
3.73747,
-0.971859
],
[
-0.860482,
3.51107,
-3.40847
],
[
-4.07845,
1.2776,
-4.8589
],
[
-5.31888,
2.09005,
-2.88563
],
[
-4.38542,
4.08618,
-0.075712
],
[
-5.45888,
2.94075,
-0.871845
],
[
-5.17863,
4.66194,
-1.32796
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_16378"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4916852189707014912744241
|
4916852189707014912744241670236936606621490423529070008028717803593467554777268195331387051449515192493883454374233985597807568633934694007412412857185279
| 2025-04-16T21:51:46
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.984764
|
[
[
0.5058032443069094,
-0.640713307952045,
0.45043162003624193
],
[
-1.1437672680716566,
1.3899192674529843,
-1.587117529940932
],
[
-0.8529328960311581,
-0.1534148277026357,
-1.908779443444362
],
[
0.9524274960206792,
0.7944910932043286,
0.41705817203330636
],
[
-2.41373708772521,
0.3744967376959132,
1.6996690616149217
],
[
1.2161593031233071,
-1.1509700457295453,
2.0907005321281305
],
[
1.1964112902069768,
-0.024481161492976,
0.8616013804008866
],
[
0.9155289800116645,
-1.5362644452967062,
-0.19810760774674308
],
[
-0.2002259442222871,
0.9356455878111496,
-0.2228489972272266
],
[
-1.039628372554382,
0.8235320335865559,
-1.6778222260698026
],
[
0.47510145874528936,
-0.24971826328611216,
0.48869176890773536
],
[
-0.26909811496032626,
-0.3017699317621502,
-0.886839288871032
],
[
-0.5843226272397136,
0.48620266934384127,
0.15002895847007738
],
[
0.05756714885115452,
0.11264910090776604,
0.2566443779611149
],
[
1.1523099965400736,
-0.948906330783951,
0.1356073584358571
],
[
0.200070267089284,
-0.7604242531800226,
0.980622836376845
],
[
-1.410291723465483,
1.6186779247597833,
0.00487494919640079
],
[
0.06365720360295384,
-0.1552179071428224,
-0.9370592575983091
],
[
-1.4446057388820224,
-2.000355758061635,
-0.8920863454430037
],
[
3.1584201711893174,
0.6686701457367574,
0.6216981483916348
],
[
1.287050940179997,
3.1474837441855876,
4.077778201575404
],
[
-2.166201773429454,
-2.122265263357373,
-3.7570139250227164
],
[
0.5898645597182094,
-0.871484059679832,
-0.1745379163536537
],
[
-1.5104801491174136,
-0.03044671790247671,
-1.0993277343943288
],
[
0.3531490229866901,
0.22538883279268432,
0.2849741470393724
],
[
-0.20849634611820825,
0.3508550618903487,
0.7902500838428507
],
[
-0.3177483031264018,
-0.10166497338974578,
-0.12613620450292856
],
[
0.10712277950667444,
-0.6587918028682023,
-0.6644117907337191
],
[
0.510460549065833,
1.1812772179456699,
0.4199904527390645
],
[
0.8644504020271556,
-0.4590827587644103,
0.6847365462319271
],
[
0.21716396320585882,
-0.16243846408331014,
-0.4926639208250297
],
[
1.9104099337510245,
-0.3019589992551568,
-0.38600166810177955
],
[
-2.057132379298682,
0.45959445519043723,
0.07585379146603469
],
[
-0.019751655501057803,
-2.3236438254613376,
-2.2715158361624344
],
[
1.403284084275147,
3.1993342032195273,
3.8531131156768206
],
[
-0.6108137583125859,
-0.12648702010348434,
-0.564700370224695
],
[
-1.8753890834409055,
0.06077869438603245,
1.7906079239048556
],
[
-3.3105544569037684,
-1.2726020207603193,
0.02161375348665318
],
[
1.3255452552125533,
0.6433975459834916,
0.12725456474252483
],
[
3.0081201870698613,
0.6479941409969545,
-0.4892771843103933
],
[
-0.006913408992559876,
-0.06854867452294074,
-0.09892176017699425
],
[
0.10255437116074693,
-0.5396532638117124,
-0.8952909527212576
],
[
0.8751743449217724,
0.6691428144692739,
0.3606935097833153
],
[
-0.3757842179407217,
0.012442765880924517,
-0.5170562292691133
],
[
-0.6287621609170414,
-0.7576402777096044,
-0.14600607055121936
],
[
-5.074857715382524,
0.1262485175320311,
2.0251686983135544
],
[
0.3111183652810401,
0.5615911639750225,
1.7476124148874173
],
[
-0.5627316399076082,
-0.19253878952382894,
-1.6075593685196714
],
[
2.32965409026196,
0.4940255536875083,
0.9459228804355904
],
[
-0.6111433255022304,
0.05161889471911015,
-3.2690506730605104
],
[
-2.2066171182648064,
-1.6909788951932427,
-2.9140287544263543
],
[
2.167168792946437,
1.286192330922765,
2.6071930280465367
],
[
0.3288365044937835,
-0.3337977916210504,
-1.6701554525001776
],
[
0.25111632199586725,
-0.352039335567874,
3.176849915347069
],
[
3.122588412136257,
0.22831287431870131,
-0.6906861012870885
],
[
-0.5712266678617344,
-0.384133108864703,
0.2867772264795591
],
[
0.9548168581456018,
0.010660284390090632,
0.3448682137058328
],
[
-0.1563817996915143,
-0.023223082110611994,
-0.032261592378924335
],
[
0.510382493678812,
-0.9947074973237576,
-0.21971897620768174
],
[
-0.7939100142120606,
1.1297216348182546,
-1.3818969082313743
]
] |
[] | null | null | null | null | null | null | 5.465476
| 1.933517
| null |
CO_4606747146933875401536139
|
4606747146933875401536139029557746079133075479401807186384544617313384623574939094720939718103984405851606419361870871590657849653487865106034691261927523
|
1960696026372480810528688620685393036584065688869192666368954308115098888297842144668787213823455618689551101865383109555836294007962892856584075731149678
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.91814,
0.201128,
-8.16914
],
[
-7.31274,
0.422151,
-6.89808
],
[
-8.31097,
1.26325,
-6.52002
],
[
-8.90455,
1.77317,
-7.66355
],
[
-8.44054,
1.70269,
-9.03686
],
[
-7.46164,
0.776013,
-9.28489
],
[
-9.95608,
2.71287,
-7.70544
],
[
-10.0248,
3.17684,
-9.01444
],
[
-9.21395,
2.50863,
-9.82721
],
[
-6.95737,
0.354071,
-10.4371
],
[
-6.77787,
-0.0889687,
-6.12642
],
[
-10.1606,
3.21714,
-6.82259
],
[
-10.7097,
3.90176,
-9.39359
],
[
-7.3286,
0.681912,
-11.3244
],
[
-6.09416,
-0.119485,
-10.4546
],
[
-4.16507,
-0.578766,
-7.87683
],
[
-3.63989,
-0.200422,
-6.63744
],
[
-2.26955,
-0.219717,
-6.52255
],
[
-1.50532,
-0.701202,
-7.53773
],
[
-2.10467,
-1.45603,
-8.56694
],
[
-3.50766,
-1.4451,
-8.82274
],
[
-4.12685,
-1.87505,
-9.7212
],
[
-4.35269,
0.341387,
-5.75184
],
[
-1.12968,
-2.01476,
-9.57514
],
[
-5.20958,
-0.484579,
-8.02748
],
[
-1.81084,
-0.0512731,
-5.6281
],
[
-0.417854,
-0.609892,
-7.41054
],
[
-0.658393,
-1.1091,
-9.9974
],
[
-1.65971,
-2.69521,
-10.3189
],
[
-0.384497,
-2.64241,
-9.14542
],
[
1.7095,
1.24589,
-3.17867
],
[
2.41411,
0.839237,
-4.25943
],
[
3.74916,
1.08048,
-4.66064
],
[
4.31315,
2.0333,
-3.87586
],
[
3.64142,
2.41931,
-2.76166
],
[
2.32884,
2.07329,
-2.32714
],
[
5.61785,
2.60173,
-3.89381
],
[
5.6771,
3.32022,
-2.70329
],
[
4.52004,
3.23421,
-2.02018
],
[
1.60693,
2.59943,
-1.23364
],
[
1.89059,
0.129405,
-4.89576
],
[
6.38289,
2.61186,
-4.53436
],
[
6.55068,
3.82487,
-2.39741
],
[
2.25317,
3.01558,
-0.540301
],
[
0.892959,
2.10167,
-0.737333
],
[
-1.19136,
0.515597,
-1.78442
],
[
-1.86762,
0.217277,
-2.94496
],
[
-3.24905,
0.303492,
-2.86034
],
[
-4.06403,
0.583387,
-1.77594
],
[
-3.39796,
0.88346,
-0.565697
],
[
-1.89797,
0.969051,
-0.574519
],
[
-1.27581,
1.33447,
0.362133
],
[
-1.26041,
-0.0877833,
-3.94923
],
[
-4.19561,
1.39333,
0.541416
],
[
-0.262842,
0.749735,
-1.75657
],
[
-3.60565,
0.360223,
-3.83654
],
[
-5.16265,
0.604895,
-1.9851
],
[
-5.22001,
1.01835,
0.464208
],
[
-4.28459,
2.5171,
0.678417
],
[
-3.76373,
0.9207,
1.5328
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_19836"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4919884542289810093832844
|
4919884542289810093832844744163773605677657049756387005556647560413993949895167485650850717498609356228349006267906767743273494289702210343633320308182207
| 2025-04-16T21:57:13
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.551784
|
[
[
-0.17015554001345973,
-0.24266335722252463,
-1.84210279728681
],
[
-0.5273075034312136,
-0.11937530706378706,
0.5252780633686658
],
[
0.07237078664073902,
-0.41006744484349167,
0.012647270994919715
],
[
0.24731979469937035,
0.5810616466263889,
-2.754990903370928
],
[
0.8115635409099922,
1.2450051050379818,
3.284115362755577
],
[
0.8679498852119335,
0.7619810245100539,
0.6525430354961268
],
[
0.54531661578113,
0.6609079711385512,
0.24840866734831424
],
[
-0.2756968306508795,
-1.4010681785658265,
0.8908894961753473
],
[
-0.5255425844024595,
0.28517882560978325,
-1.174785611591751
],
[
-0.3756033896274562,
-0.8374996114529369,
0.7555978284158865
],
[
0.1955096642820586,
-0.040627438667530685,
0.10792761727506944
],
[
-0.3425742526094914,
0.0005294843814470233,
-0.10548058089195898
],
[
-0.3726090982531203,
-0.6042354237508659,
-0.30085234732361366
],
[
-0.3090095689083543,
-0.3523810447066105,
-0.5571853710187223
],
[
0.5879088386322926,
0.5763653141739546,
0.03576515178946887
],
[
-1.2423772403416056,
-0.7053561776366593,
0.3213856841615836
],
[
-0.4936005854692824,
0.12645232882036386,
0.5793140732391949
],
[
2.234504573483278,
1.4077289049249577,
-0.6063602648419951
],
[
-0.16854586447666972,
-0.5422941377392586,
-1.239189978704912
],
[
1.5821306579923635,
0.7266956531661413,
-0.386768345458742
],
[
-1.2289820686467126,
-2.674025784978131,
-3.0506300181236123
],
[
1.2540638663428154,
2.022970138245794,
1.8047966587011295
],
[
0.26772434014875546,
-0.3913332846763574,
0.3197877169328467
],
[
2.569331828930929,
-0.90130989034266,
-0.09502809728775997
],
[
0.6882490386478752,
1.1951580676042497,
0.7207114068278594
],
[
-0.9852150949799178,
0.05381311837648017,
0.05446011080667702
],
[
-1.437940676112501,
-1.4512491195995931,
0.9902323218012163
],
[
-0.36214794182814125,
0.9251948387711068,
1.3199989863236676
],
[
-1.2945269116924591,
-0.5694834308849305,
0.32076124106541504
],
[
-1.5047170597090245,
0.9922053885286934,
-0.9176798395651338
],
[
0.6134979963440327,
0.5209156345162662,
-1.092701699318318
],
[
-0.4938000603472252,
-0.420394172546379,
2.3012029016927804
],
[
0.15112997306811346,
0.38538286233911806,
3.015908380130408
],
[
-0.5611965506295272,
-0.3661352711818007,
-1.4619036799279688
],
[
2.378859338957963,
1.02703110037126,
-0.019548538038387422
],
[
-0.18155249380061364,
-0.6977501138124952,
-0.16969631415315245
],
[
0.07563783822860973,
0.36167657401874176,
-1.2216275166251718
],
[
0.6207614837473819,
0.8633099260945701,
0.4158539508679868
],
[
-2.5539202264046574,
-0.4627210070816701,
-0.007668378041469203
],
[
0.9500858344100472,
0.28128733092574404,
1.3451501665860117
],
[
-0.2771044294634928,
-0.19863144612186226,
-1.5069069469560046
],
[
0.05194152365213056,
-0.17581368829040914,
-0.48014036761853834
],
[
0.02453428252025423,
-0.9804667256028028,
-0.014076074854340362
],
[
-0.06979105609969274,
0.1949112396482304,
-0.15300720512597013
],
[
-0.6440653531835608,
-0.358842296187799,
-0.7491712682178187
],
[
-2.306632087501135,
-0.6673388677470092,
0.9537804560623778
],
[
-0.3649557675557046,
-0.9524144867895091,
0.6566105884420024
],
[
-1.1640486594659643,
1.0048460248157163,
1.2298363414935543
],
[
1.4720205253679772,
1.6102002424472177,
-0.2074759887534273
],
[
-1.3896720920607506,
-1.9215328264015266,
1.944294644538948
],
[
-0.04448549962746256,
1.8186601627181493,
-1.5959377886743122
],
[
0.15133681984371927,
-2.6041098402592042,
-1.1949108922120164
],
[
0.2632487309851752,
-0.2359228409122164,
-0.7916073802949392
],
[
-0.3010518222015564,
1.0943582080873209,
-1.3729855848798025
],
[
0.6642643527804571,
0.8432366823989855,
-0.12446321737444367
],
[
0.3471339881346388,
0.5124032609205798,
0.3046705566720609
],
[
0.8384189304556294,
0.24206536622973546,
0.31561912562488265
],
[
0.6939904460043137,
-0.13053852833091675,
0.2208095834207817
],
[
0.06434886106016828,
-0.5174942067185093,
-0.19417708536919334
],
[
0.6836654528655826,
-0.38843396068956376,
-0.25928265004242695
]
] |
[] | null | null | null | null | null | null | 4.238768
| 1.564792
| null |
CO_5098960382740862284809172
|
50989603827408622848091724731772657039231867819301941154135846638462077269362998820604494699144535639812336655916973994507797874177250013217187760785184
|
6913495156895930016801685319094122750092739690270031748032821591633834012149265309578306227201316109712463726834735144376390166235361493143416606820187519
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.81765,
-3.24256,
-6.99141
],
[
-5.82827,
-3.54552,
-5.70859
],
[
-6.5217,
-4.52666,
-5.10213
],
[
-7.11228,
-5.32563,
-5.98614
],
[
-7.12669,
-5.17586,
-7.49983
],
[
-6.53073,
-3.97933,
-7.9452
],
[
-7.83495,
-6.47604,
-5.80555
],
[
-8.18539,
-6.92237,
-7.06088
],
[
-7.77245,
-6.21552,
-8.05791
],
[
-6.55513,
-3.4772,
-9.20627
],
[
-5.28421,
-2.85317,
-5.06677
],
[
-7.80571,
-7.01047,
-4.9415
],
[
-8.72175,
-7.84395,
-7.11649
],
[
-7.35897,
-3.71548,
-9.74967
],
[
-6.08346,
-2.61025,
-9.42444
],
[
-3.90897,
-1.23463,
-7.60403
],
[
-3.37195,
-0.530377,
-6.56865
],
[
-2.53103,
0.507391,
-6.91737
],
[
-2.3689,
0.996808,
-8.20877
],
[
-3.15395,
0.42206,
-9.19903
],
[
-3.98482,
-0.697036,
-8.8548
],
[
-4.65504,
-1.38262,
-9.74018
],
[
-3.64909,
-0.700985,
-5.37454
],
[
-2.91418,
0.692694,
-10.6708
],
[
-4.63676,
-2.11416,
-7.48961
],
[
-1.73164,
0.743308,
-6.28251
],
[
-1.55781,
1.79079,
-8.48528
],
[
-2.65678,
-0.24169,
-11.3077
],
[
-2.01643,
1.38885,
-10.8377
],
[
-3.78374,
1.04853,
-11.1264
],
[
0.954314,
5.01976,
-3.77141
],
[
1.8235,
5.03059,
-4.86259
],
[
3.11987,
5.34071,
-4.94574
],
[
3.5355,
5.64706,
-3.61019
],
[
2.75595,
5.65852,
-2.42438
],
[
1.37322,
5.46427,
-2.57423
],
[
4.77948,
6.09797,
-3.20717
],
[
4.69341,
6.49531,
-1.91389
],
[
3.56195,
6.21,
-1.3677
],
[
0.52828,
5.64813,
-1.55041
],
[
1.32756,
4.57637,
-5.67575
],
[
5.53051,
6.41597,
-3.80016
],
[
5.3933,
7.24784,
-1.49718
],
[
0.996659,
5.76095,
-0.652078
],
[
-0.477947,
5.55183,
-1.46582
],
[
-1.45739,
3.42283,
-3.1224
],
[
-1.66074,
2.42001,
-4.07302
],
[
-2.90682,
1.75427,
-4.10022
],
[
-3.96363,
2.19714,
-3.28129
],
[
-3.77931,
3.32923,
-2.45421
],
[
-2.45175,
3.91319,
-2.17255
],
[
-2.27053,
4.93359,
-1.4285
],
[
-0.740574,
2.05162,
-4.79259
],
[
-4.90212,
3.60514,
-1.37964
],
[
-0.49659,
3.73343,
-3.13869
],
[
-3.07464,
0.858287,
-4.63158
],
[
-4.95472,
1.71146,
-3.44628
],
[
-4.55627,
3.77127,
-0.365777
],
[
-5.65442,
2.82015,
-1.33267
],
[
-5.52702,
4.52383,
-1.56782
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_15122"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4926644225709273755688778
|
4926644225709273755688778744696882972663541013550775758386718846688384573565143850502954686905289925583454743850357763207537531786586820544365669185345567
| 2025-04-16T21:27:46
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.656483
|
[
[
-2.0359273324912914,
2.0127535553668143,
1.13011191175336
],
[
2.495166202029744,
-2.328153692266999,
0.2917216016063048
],
[
0.9170553964689654,
-1.7795674230517642,
-1.185310079608425
],
[
-0.6868310324503258,
1.1564035679482898,
-0.45458590118991876
],
[
2.224127543419866,
-1.9020016340046992,
3.5964713395619397
],
[
-1.7956555055988845,
2.303661646383944,
-3.2469783441751083
],
[
0.43663316217507314,
0.4701362688486715,
-3.591298001966599
],
[
0.6739215387191193,
-2.185871730958763,
2.3880308469329385
],
[
-0.3134123263773815,
0.24459305984610105,
-2.807144911132172
],
[
-0.9642095230504704,
0.7595396254604505,
2.428081933295526
],
[
-1.4243547023604453,
1.6707929048275165,
-0.5745917223244205
],
[
-0.7504591821036664,
0.08465800548097212,
2.236191437125011
],
[
-0.6467539276253976,
1.5638353425567033,
0.20606708901769702
],
[
1.3836965185432488,
-1.5477862877030937,
-1.0014419426595198
],
[
0.3781757482708395,
-0.417464060045816,
0.3224693531180594
],
[
-1.119743554510728,
-0.8223742120124101,
-2.1673726042347696
],
[
1.6161801523751094,
-0.5365440575620399,
3.0075607901295434
],
[
-0.19232413720952102,
0.6831971205434562,
0.22502630888407538
],
[
-0.43265667384738876,
1.109128021875863,
-1.5081081326340509
],
[
0.3279197873373249,
-0.5353515447047736,
2.128379602007356
],
[
3.2278634471757273,
-0.6747367838724503,
0.7684769672743627
],
[
-2.4385283459251794,
1.842458382938795,
-0.15313469559143789
],
[
-0.7678568605885843,
-0.5834640179824818,
-2.4989518883002657
],
[
-0.7662523887442624,
1.818647153486979,
-1.9001933508720446
],
[
0.8548712714755147,
-0.36701599613202174,
1.7268757004021538
],
[
-0.461329019346461,
0.37630068441817777,
-0.7016658923947189
],
[
-0.0790423540258453,
-0.602635288316934,
1.1072156648938467
],
[
0.30681534525098425,
-0.9711607889057354,
0.05176980180068421
],
[
-0.696050240939592,
-0.48280292359803473,
0.22106976804418524
],
[
0.7498390754178877,
-0.40955358021226973,
-0.030190913053567112
],
[
-1.2648788738556236,
0.9335944656966515,
-1.4311888851351786
],
[
3.2272303312587787,
-0.07824271994991837,
3.7256183137986865
],
[
-2.460284116852107,
-0.4607652859957533,
-0.5865341965386438
],
[
0.06560511915016848,
-0.625141258241342,
-1.5047690966337053
],
[
0.14397272771932054,
-0.2912207462062529,
0.2447647816975474
],
[
-0.6897190817701053,
1.2240862613163357,
-0.2659954133262388
],
[
1.3731416956538447,
2.420527906396043,
-0.42614381908255866
],
[
-1.4086438875172602,
-2.484511641701368,
-0.23908928777903773
],
[
0.16245450880175338,
1.5326955795456874,
-0.0692689522887296
],
[
2.1663448749723253,
0.11544478468623728,
0.3717504889958886
],
[
0.15318499795196255,
-0.6870955534841194,
-0.6013777293038169
],
[
0.034581788758125585,
-1.4821677256807162,
1.2266273978049103
],
[
-0.3137002640272814,
0.5700038001317377,
-0.5231055217632461
],
[
-2.350004864222508,
-1.0788989050467594,
-0.225586573106471
],
[
0.6597848408475259,
-0.08218928704591134,
0.13904830008036917
],
[
0.09508230241763574,
-0.2881943653950305,
-0.0964239877923201
],
[
-0.0245687136187513,
-2.438051340782273,
1.1144964979387564
],
[
-0.6520703667636104,
0.24672440555281522,
0.030627676308053887
],
[
-1.2479321820512719,
-0.020346090637327136,
-2.6381289797692196
],
[
1.573982542869442,
0.754240531963798,
2.19661735590533
],
[
-2.2312869569738543,
0.0762791933252995,
-1.3760731090775247
],
[
2.0383340402577748,
0.6710248165785596,
0.11070638905301947
],
[
0.10874372971047863,
2.628875079996833,
-1.6889104274371844
],
[
0.6881406283881238,
0.15576429485196985,
1.2744623408176545
],
[
0.7655802451338031,
0.6173183738976749,
0.9874570191515784
],
[
-0.266888713866591,
-0.7445920188459161,
0.45495015966268376
],
[
0.9534118611792227,
-0.1572529845388772,
1.023627018215063
],
[
-0.14887070325489254,
-0.44444737369796006,
-0.09028536524415211
],
[
-1.0519481144725407,
-0.8923682121183575,
0.11820621082262708
],
[
-0.11964546543108776,
0.359283742765507,
-1.2706202812120622
]
] |
[] | null | null | null | null | null | null | 4.929642
| 2.098069
| null |
CO_5997750442705219794298452
|
5997750442705219794298452488739619348628377643045749551184680871383346786544549311143266962161062192420449144450573754741694900997284455285234318508298830
|
6287988255962834440130478134622964559915409060375740249478513430412943409783450770961112948868865193456671627115520008217089119284738601918803591678029570
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.757366,
-1.94524,
-4.61742
],
[
-1.29349,
-1.49683,
-3.43751
],
[
-1.01052,
-1.90664,
-2.15395
],
[
-0.164238,
-2.99847,
-2.24161
],
[
0.379411,
-3.49863,
-3.47838
],
[
0.148421,
-2.93777,
-4.68013
],
[
0.419058,
-3.77374,
-1.21921
],
[
1.26577,
-4.64579,
-1.89621
],
[
1.30347,
-4.50236,
-3.15075
],
[
0.588299,
-3.1476,
-5.97294
],
[
-1.94833,
-0.694487,
-3.44552
],
[
0.146614,
-3.86372,
-0.296663
],
[
1.78396,
-5.56732,
-1.46797
],
[
1.24869,
-3.86007,
-5.99346
],
[
0.0578045,
-2.71788,
-6.77022
],
[
-1.81569,
-0.384887,
-7.08855
],
[
-2.71328,
0.660372,
-6.91032
],
[
-3.45913,
0.884575,
-8.02966
],
[
-3.21536,
0.302327,
-9.25636
],
[
-2.38714,
-0.749077,
-9.43198
],
[
-1.74812,
-1.23475,
-8.21346
],
[
-0.878379,
-2.19395,
-8.19255
],
[
-2.73111,
1.24537,
-5.79305
],
[
-2.01274,
-1.47047,
-10.6457
],
[
-1.42162,
-0.812692,
-6.28108
],
[
-4.12924,
1.61664,
-7.83996
],
[
-3.59742,
0.851919,
-10.1684
],
[
-2.25379,
-2.50725,
-10.5439
],
[
-0.954481,
-1.25943,
-10.9523
],
[
-2.72045,
-1.06019,
-11.4186
],
[
-4.16241,
4.06342,
-5.92542
],
[
-4.33496,
5.07004,
-6.93486
],
[
-5.19065,
5.2417,
-7.87439
],
[
-6.12685,
4.25001,
-7.78501
],
[
-6.08052,
3.13618,
-6.95601
],
[
-5.16927,
3.15865,
-5.86097
],
[
-7.25243,
4.01773,
-8.60739
],
[
-7.76121,
2.85632,
-8.16565
],
[
-7.10018,
2.22883,
-7.2043
],
[
-5.55765,
2.53439,
-4.75618
],
[
-3.68049,
5.93445,
-6.67759
],
[
-7.51302,
4.71094,
-9.36975
],
[
-8.60495,
2.30825,
-8.5689
],
[
-6.48608,
2.27939,
-4.71321
],
[
-5.06181,
2.48111,
-3.85597
],
[
-2.81391,
3.73642,
-3.51501
],
[
-1.85285,
4.74381,
-3.45352
],
[
-0.766769,
4.50859,
-2.57368
],
[
-0.774955,
3.43226,
-1.70055
],
[
-1.74265,
2.45096,
-1.83014
],
[
-2.91373,
2.67706,
-2.60328
],
[
-4.02004,
2.037,
-2.53833
],
[
-1.92462,
5.73356,
-4.10351
],
[
-1.70741,
1.28966,
-0.899811
],
[
-3.42525,
3.76795,
-4.42773
],
[
-0.105078,
5.3016,
-2.60146
],
[
0.0923438,
3.31783,
-1.11708
],
[
-1.21331,
0.429657,
-1.34468
],
[
-2.73215,
1.10226,
-0.677848
],
[
-1.24375,
1.42645,
0.134564
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_5403"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4926108584385799532242967
|
4926108584385799532242967710350464149555154179099169346405857023705969529870404107712274012169597284116347731315383858051380765957111702437898900133831585
| 2025-04-16T18:47:56
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.708649
|
[
[
1.310016569605751,
2.3246325270302712,
-2.837426064885956
],
[
0.5891577248246297,
-2.181348854921931,
3.895401789800679
],
[
-1.03581666782152,
0.815128070250621,
-1.4744402423656302
],
[
1.714256746167081,
1.412720113283916,
-0.6776118239610598
],
[
1.5895849474528756,
-2.6901615680395414,
-0.12401092977076048
],
[
-1.963739108727974,
-1.5832884795665094,
1.9601312152834447
],
[
0.14983685548979775,
-0.977188399347918,
-0.08539259340104817
],
[
-0.31540707515680877,
-1.0985905446280186,
0.4232054674022544
],
[
-0.012082887182653495,
-0.46665413130545386,
1.971930587954796
],
[
-1.6649257415697662,
1.8050004699894622,
0.047592104030901056
],
[
0.03711520643620604,
-0.010281889219454056,
-0.7126066558088384
],
[
-2.38009087950874,
2.7126718743743394,
-0.524996196693312
],
[
0.3599268324263528,
0.97880154401302,
-1.056431962815862
],
[
1.708710477278195,
-0.31444959574268366,
-1.4927615762636313
],
[
-0.15109918455434404,
-0.831797231790009,
0.8863275924450049
],
[
2.2792736743502506,
-1.4452475276197512,
0.9383905355880572
],
[
-0.38402643316910745,
-1.6387164771722478,
-0.07095538228942366
],
[
0.01431804655410567,
-0.8645154481830065,
-0.2598528880087198
],
[
1.8136299266656806,
-0.3746259627255369,
-0.21570302654544785
],
[
-2.6214815002817824,
1.8124113953460739,
-0.08529328960311582
],
[
-3.245963624143835,
-2.3076251254804583,
1.063092689174993
],
[
0.7986713928203458,
0.7642229486817146,
-0.3379455681591421
],
[
-0.43237263896683986,
1.4756024003501662,
-0.31398733439510335
],
[
-0.7595959987955213,
0.16683948698818135,
1.5528078509347825
],
[
0.3737426359290818,
0.3452151265370375,
-0.48890858942723825
],
[
1.4498874867371145,
0.8043217355585932,
0.32843235104542995
],
[
0.3602984627967809,
0.6520009841973694,
0.3164170251366536
],
[
1.4038738360881948,
-0.45383136578204847,
-0.7303555835353513
],
[
-1.3428171777961597,
-0.6454530045083797,
-1.3527692396413458
],
[
0.18459318476612327,
1.6778135532490224,
-0.9093105675123194
],
[
-0.754088757600146,
1.8246747639291618,
-0.17258306254981495
],
[
-2.6460169102687376,
-3.2101882384258458,
0.6349675641852163
],
[
1.2021526975634156,
1.5168676816219708,
-0.4208685758430515
],
[
-2.287387098190051,
1.063894925097154,
1.4709104043081223
],
[
2.019089050946691,
-1.2064197253872337,
-0.8219622530253543
],
[
1.5302281620337435,
1.3395605335932252,
-1.1077013428575333
],
[
-1.4227155392330026,
-0.568568448292628,
-0.6008573600570096
],
[
2.4369325469016374,
2.1089438106391105,
0.7863906785956978
],
[
0.48316718207079973,
-2.025480919861639,
0.7618769506606925
],
[
3.2321087929475953,
-0.048840122941160136,
-0.3897843188850283
],
[
-0.927410744480427,
0.8678371385417919,
-0.04381248873492535
],
[
-1.1632160686710729,
-1.0503913431425094,
-0.36522852776923936
],
[
-0.30164244129668244,
-0.41270398236064776,
-0.4178049019024746
],
[
-0.9459835901810512,
0.7269298193272044,
0.3381970799617655
],
[
-0.22635368410447249,
-0.6811416620185681,
0.24658173765098224
],
[
-0.5043505468262395,
-0.6256789731297093,
1.081062773831399
],
[
-0.4609864429256462,
0.8238442551346402,
-1.2142339369101207
],
[
1.547738587188803,
-0.4035329080267114,
-0.1548042135916107
],
[
-0.31716158680062684,
0.1688142882798144,
-0.4556006212211926
],
[
-0.9954533599108478,
0.9597039926551988,
-0.7497003102854058
],
[
-0.02952392977147209,
-1.3680464134455248,
1.1103335439642994
],
[
0.4002038457702628,
0.37507825032922004,
-0.41587433199682017
],
[
1.155636023309249,
0.4367372360244346,
-0.031085774701659755
],
[
-1.2640679651126825,
0.6794287799144945,
0.8119494814347076
],
[
-0.6650969435753485,
1.561836257366886,
-0.7047707622340014
],
[
0.2684285731961011,
-0.6344948954526999,
0.36036394259367077
],
[
-0.3422815449081624,
-1.0612280327072674,
0.6773429665168761
],
[
0.0029310751836696776,
-0.21676674801412937,
-0.030821470488385634
],
[
-0.13681678329364466,
-0.38018090443520286,
-0.25698391889465655
],
[
1.2844404211251812,
-0.4240992015836457,
0.4415289695054501
]
] |
[] | null | null | null | null | null | null | 4.503282
| 1.880534
| null |
CO_1173424143435938145173700
|
11734241434359381451737002480261961319516880940317550319296813157123037254444216525482558044446830869819076018207458185988107769769894298168564901348559367
|
3324857296036198809871601705806339931661786751441515965678070646560105654930179485197014212565660568838751734735935256740386713206074507321888662937193138
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.7588,
-3.38123,
-5.86831
],
[
-1.73108,
-4.1843,
-5.8071
],
[
-1.616,
-5.17498,
-4.81673
],
[
-2.79541,
-5.29872,
-4.13922
],
[
-3.93753,
-4.39962,
-4.21088
],
[
-3.83749,
-3.34758,
-5.15048
],
[
-3.02721,
-6.23944,
-3.15974
],
[
-4.37134,
-5.96896,
-2.79464
],
[
-4.93237,
-4.9532,
-3.46438
],
[
-4.79268,
-2.43628,
-5.30807
],
[
-0.792601,
-3.91034,
-6.2678
],
[
-2.32799,
-7.1039,
-2.95299
],
[
-4.86149,
-6.64365,
-2.02715
],
[
-5.59941,
-2.37578,
-4.60461
],
[
-4.7009,
-1.71522,
-6.12213
],
[
-2.18136,
-1.01371,
-7.02811
],
[
-0.862581,
-0.59244,
-6.90081
],
[
-0.648212,
0.684985,
-7.38561
],
[
-1.65602,
1.51176,
-7.81189
],
[
-2.87189,
1.03018,
-7.88999
],
[
-3.15932,
-0.258306,
-7.48806
],
[
-4.34759,
-0.739124,
-7.42974
],
[
-0.00180998,
-1.3664,
-6.41487
],
[
-4.06701,
1.8223,
-8.24108
],
[
-2.45493,
-2.00061,
-6.57451
],
[
0.139111,
1.10502,
-6.95863
],
[
-1.39815,
2.46607,
-8.22971
],
[
-4.82369,
2.09658,
-7.4118
],
[
-4.59688,
1.17252,
-8.86979
],
[
-3.75818,
2.68681,
-8.74305
],
[
-2.15468,
4.761,
-5.25066
],
[
-0.877266,
5.37611,
-5.45474
],
[
-0.689114,
6.63227,
-5.63351
],
[
-1.77999,
7.37065,
-5.71126
],
[
-3.20319,
6.96978,
-5.54602
],
[
-3.36464,
5.51841,
-5.25112
],
[
-1.8107,
8.77321,
-5.72293
],
[
-3.21802,
9.07891,
-5.81677
],
[
-4.04548,
8.09667,
-5.73743
],
[
-4.65713,
4.95962,
-5.0799
],
[
-0.0205567,
4.63213,
-5.42269
],
[
-1.00581,
9.44449,
-5.62354
],
[
-3.45151,
10.1512,
-5.7421
],
[
-5.24172,
5.62982,
-4.63959
],
[
-4.56849,
4.10065,
-4.54536
],
[
-1.81935,
2.24971,
-4.26674
],
[
-0.68748,
1.55404,
-4.51922
],
[
-0.669907,
0.299074,
-4.07249
],
[
-1.50285,
-0.195406,
-3.12173
],
[
-2.62807,
0.477398,
-2.83419
],
[
-2.89699,
1.78577,
-3.56006
],
[
-3.98383,
2.36338,
-3.44021
],
[
0.158592,
2.01876,
-5.28458
],
[
-3.75027,
0.0919465,
-1.97187
],
[
-1.82792,
3.1826,
-4.64945
],
[
0.0166119,
-0.249931,
-4.58438
],
[
-1.11373,
-1.10717,
-2.74126
],
[
-3.92526,
0.940577,
-1.2746
],
[
-3.56076,
-0.772749,
-1.33403
],
[
-4.7537,
0.0756767,
-2.52549
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_9850"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4933274850061356839034390
|
4933274850061356839034390854632291238897272693910786762513048992499688304818000001051577334440835462816598820787672807942755629906076989359133671928410756
| 2025-04-16T16:24:37
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.705481
|
[
[
1.4859143842577271,
-1.5453492250638803,
-2.1115976937978265
],
[
0.15183073698714705,
1.2923110059831389,
1.4255385423969313
],
[
0.4517325431532597,
-2.159181125007948,
-2.650427039635428
],
[
-1.8919281526685916,
1.0849655431824523,
2.8245425896170895
],
[
1.9580800931689466,
0.3265056839091266,
0.2666979118094284
],
[
-2.0618677394446263,
0.13915627669908165,
-0.5267697885428463
],
[
1.4294760030311053,
0.3015565803709593,
-1.1840525205953079
],
[
0.7052044032730072,
-1.2323601323405686,
-0.6799014486470111
],
[
-1.7907423526269473,
1.3253501167450008,
1.7184457186038786
],
[
0.12661754605622513,
0.673167003311249,
1.669739157102732
],
[
-0.8712108658252581,
0.13011919744619804,
-0.33681549961149265
],
[
0.04082157976069364,
0.16505939052306204,
0.08131419942919739
],
[
0.6576643361667869,
-0.41741332404425224,
-0.25432136291516017
],
[
-0.06349979190579468,
0.1214841034364729,
-0.11674440688013807
],
[
0.0215935458142355,
0.037727854496113614,
-0.22944684563570186
],
[
-1.6534082355737687,
-0.6408824279572573,
-1.042984754196288
],
[
-1.0766439716439284,
-0.9241367546359321,
0.2569886889460856
],
[
1.5985699897810786,
1.3800972979194996,
-0.7592751044266569
],
[
-1.1641310512633756,
-0.2622578612110467,
1.8163315103386872
],
[
-0.9122333081152194,
-0.5465134650487863,
1.3751537900748323
],
[
-0.5797086865846903,
1.2791326548077484,
1.540041458746448
],
[
0.3283018250926892,
-0.3337769768511781,
-0.9429220844456692
],
[
0.9678867990612408,
0.24101985768469214,
-0.5017703826441542
],
[
1.536333827862947,
-1.2648051548789925,
-0.19976021374639472
],
[
1.8599167711691738,
0.28243778060222674,
0.19853951422159302
],
[
-0.4205116892679496,
0.10408729223363292,
-0.05952113537291525
],
[
0.23518565114590634,
-0.08362507252605998,
-0.37423265030315855
],
[
0.07561745709977645,
0.6413377510482136,
0.2955198634669577
],
[
-0.4693557149784608,
0.5486903430645962,
-0.4835791410578554
],
[
-0.6843289236552617,
-0.35652708668054633,
-0.7362487652554419
],
[
-1.180631092797551,
-0.7631345096738096,
-1.2656204000323237
],
[
0.9215262355811166,
0.9620066265723202,
-0.014708236761003208
],
[
-1.0337135087823413,
-0.1879608410750433,
-0.6194128601160737
],
[
0.14569861905456416,
-0.2987058241805343,
1.8698341417312392
],
[
-0.44781676457103614,
-1.6628572738137082,
-1.444506001443051
],
[
1.5937695834792829,
1.947299776939259,
1.6369905858370037
],
[
0.9575574695121195,
0.6095865541721991,
0.35652188298807824
],
[
-1.072949349991598,
-0.2931352713934641,
-0.4346254041644757
],
[
0.35568278757760174,
0.7786154947663215,
0.6001982256777207
],
[
-2.453857556654039,
0.4522529124000668,
-2.808836111184295
],
[
-0.7412876741286908,
-0.18585985024105958,
-0.05524803657455079
],
[
-0.07480828292099138,
-0.2515026961616216,
-0.20805186405322715
],
[
0.7295837024859207,
-0.05393713971363586,
0.01854617677672521
],
[
3.6337601325060596,
-1.0358123314111298,
2.3881956305277603
],
[
-1.2544671525090911,
0.011231736551292651,
-0.14544190355947265
],
[
0.13333161026315396,
0.29515950776354377,
-1.1728602453785648
],
[
0.2072938595170448,
-2.419070872504983,
-2.405849157225692
],
[
1.0734740556487952,
0.9232304448644097,
1.900947886279915
],
[
-2.1919947424295265,
-1.0203790468329088,
-3.6551906726537333
],
[
0.62938226760282,
1.2150968825777426,
1.9199413637883749
],
[
1.3186026621780684,
0.9902106397492662,
1.8930382737284468
],
[
-1.426605299352886,
-1.3163477287752376,
-0.613159756333608
],
[
-0.6921908356924392,
1.3829853472392792,
1.5146517759126503
],
[
0.8547151607014726,
1.3779811296491509,
0.5969025537812757
],
[
-0.13076532259431686,
-0.34692540679487693,
-0.4970306860878194
],
[
-0.06582497515694448,
-0.38985196688711315,
-0.43336914607447546
],
[
1.608253194182081,
0.3343198954320135,
0.8100544700942515
],
[
-0.09512479923945831,
0.2079972252823124,
-0.17909114726321598
],
[
-0.8354484893384388,
-0.21492247267523712,
0.11639879497205033
],
[
-0.4563074561147723,
-1.3549591268883259,
0.052284533713984255
]
] |
[] | null | null | null | null | null | null | 4.469966
| 1.700351
| null |
CO_9315978241959616605720945
|
9315978241959616605720945741985323188362053834942436299871103123653185026110038427520117026235384806035964939771168522194842263376511567828071468680527367
|
4418958220292731964158404793223906553195482266727803726520544974918494214644717383002331839751086527468531349013026017182059879728087396850401348462972661
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.97374,
-1.39741,
-7.64115
],
[
-7.63826,
-0.930714,
-6.59949
],
[
-8.95598,
-0.690868,
-6.46275
],
[
-9.51406,
-1.23648,
-7.65372
],
[
-9.01598,
-1.85609,
-8.79795
],
[
-7.54077,
-1.95263,
-8.74476
],
[
-10.907,
-1.20595,
-7.83984
],
[
-11.1138,
-1.58303,
-9.14125
],
[
-9.98561,
-2.08321,
-9.7716
],
[
-6.85336,
-2.50417,
-9.79987
],
[
-6.92287,
-0.662935,
-5.7781
],
[
-11.5902,
-0.804464,
-7.21228
],
[
-12.141,
-1.47521,
-9.52934
],
[
-7.35367,
-3.15977,
-10.3844
],
[
-5.84118,
-2.60357,
-9.67553
],
[
-4.02225,
-0.649107,
-7.77123
],
[
-3.48333,
-0.230179,
-6.58285
],
[
-2.11388,
-0.305777,
-6.6132
],
[
-1.38189,
-0.272279,
-7.84012
],
[
-1.90697,
-0.641961,
-9.04026
],
[
-3.30323,
-1.15817,
-8.92521
],
[
-3.92292,
-1.92599,
-9.64241
],
[
-4.19651,
0.012307,
-5.58073
],
[
-1.03472,
-1.11185,
-10.113
],
[
-5.11695,
-0.88457,
-7.77394
],
[
-1.60217,
0.103691,
-5.8044
],
[
-0.344814,
-0.028358,
-7.63391
],
[
-0.036311,
-1.40991,
-9.74455
],
[
-0.83517,
-0.54659,
-11.0092
],
[
-1.36147,
-2.11226,
-10.3659
],
[
1.46076,
3.75982,
-2.74886
],
[
1.80771,
3.98823,
-4.03383
],
[
3.03722,
4.2129,
-4.53163
],
[
3.9674,
4.0404,
-3.61911
],
[
3.75031,
3.77832,
-2.22909
],
[
2.39051,
3.53258,
-1.84483
],
[
5.31828,
3.91899,
-3.78073
],
[
5.85189,
3.59438,
-2.53292
],
[
4.92052,
3.38612,
-1.62915
],
[
2.13056,
3.46506,
-0.498533
],
[
1.03822,
4.13711,
-4.77073
],
[
5.85654,
4.35895,
-4.52042
],
[
6.89215,
3.41446,
-2.38784
],
[
2.88143,
3.20301,
-0.00305548
],
[
1.27605,
3.09726,
-0.13577
],
[
-0.962055,
2.42582,
-2.47206
],
[
-1.60187,
1.79731,
-3.49727
],
[
-2.95082,
1.45755,
-3.29163
],
[
-3.46155,
1.44717,
-1.97125
],
[
-2.72314,
1.84955,
-0.954213
],
[
-1.48244,
2.56574,
-1.23712
],
[
-0.813698,
3.28337,
-0.422867
],
[
-1.01318,
1.36337,
-4.5454
],
[
-3.15438,
1.98164,
0.459531
],
[
-0.037427,
2.97236,
-2.57064
],
[
-3.46827,
1.03827,
-4.064
],
[
-4.56105,
1.11524,
-2.02854
],
[
-2.67102,
1.25086,
1.13615
],
[
-4.21898,
1.94738,
0.575823
],
[
-2.79442,
3.03268,
0.756847
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_17896"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4933229789220178854717534
|
4933229789220178854717534316957871312761452023106819108496823499597675128196806350295478437188063481099218569441731238292897460906650003395987608644514447
| 2025-04-16T21:13:01
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.209114
|
[
[
-0.09958696553082937,
-0.07295099835092897,
-0.8862018365436932
],
[
-2.228325188677444,
0.5851378723930448,
1.0685132021625674
],
[
0.16987931067161294,
-0.49677483787480586,
-1.2142035820373904
],
[
-0.13991167938902999,
0.7164530518248211,
-0.42979724483618365
],
[
0.356213130568306,
0.024905565977851107,
0.4180160850884705
],
[
1.8841876601223357,
-0.9565557587120158,
-1.574780442381213
],
[
-0.7781775173169254,
0.12523900119322529,
-0.30144947103432485
],
[
2.581916091882881,
-0.5361537806269346,
2.164618983637082
],
[
-1.1781853573375576,
0.29714601736323,
-1.5332809949483452
],
[
-2.516648779102098,
1.827259264521637,
-0.8126302978659468
],
[
1.766519164188076,
-0.4297664563224142,
0.33889090562417507
],
[
-0.7756970905738116,
0.35382680393065635,
2.0955573117649973
],
[
-0.5156338866611738,
-0.28465065082427404,
-0.6442518188303333
],
[
1.2580056633873795,
-1.620915512521054,
0.809720566494217
],
[
0.2674559163456108,
0.42593133497344576,
0.3878147212858633
],
[
0.9529652109090465,
-1.2423078577753648,
-0.2198911317001671
],
[
-0.7786762045117823,
-0.15122537409669476,
-1.5785487830101748
],
[
2.0245052275238753,
-0.7297528224911329,
1.2259769362464015
],
[
-4.021127336239669,
2.717333515543653,
-0.2601872252497934
],
[
1.052485829360908,
-0.6932879475211242,
0.40062100844978654
],
[
1.2099842547278625,
1.3321756266989542,
2.4792038753839356
],
[
-1.510367402447272,
0.4884272478739417,
-0.10929488747105515
],
[
0.9768328136959331,
-0.8552875668729604,
-0.3928579665695023
],
[
-0.3945873270330579,
0.6034115057767547,
-0.9650637958973121
],
[
-0.05793617737534856,
-0.23274078296799092,
0.6322486348706491
],
[
-0.9514257852205755,
0.2655097353625522,
-0.8558686458652283
],
[
0.16241114469785278,
-0.6816360128030348,
-0.07433691511159193
],
[
0.2436013227898945,
-1.2444977450223447,
-0.1169512536557439
],
[
-0.04869875596244419,
0.10473471830486877,
-0.6529463216624024
],
[
0.863812949699817,
-0.0014375980996916865,
0.6666970790092804
],
[
1.3983449128408694,
-0.9767981224128126,
-0.8065636597302537
],
[
-1.199763335438493,
0.5813088220186223,
-0.4634191691544696
],
[
1.6214835822821518,
-0.8335534779979831,
-0.42449424857018014
],
[
-0.3589706539353447,
1.0223824684331162,
-0.45569168583938385
],
[
1.3097520485719576,
-0.5255295751712893,
0.08000156800412643
],
[
0.25593407393922313,
0.6066985048524196,
-0.6291437650313667
],
[
0.9024763847375858,
-1.175570501872352,
-2.2709737848636773
],
[
-0.2111762477392649,
0.49540019578115707,
1.649332009807113
],
[
-0.7037473693819473,
0.1762213108670747,
1.3377002135358897
],
[
-0.25289641846098665,
-0.8745065377217032,
1.7513287185916981
],
[
-0.9579997833719054,
0.24413253306267674,
1.0260120439295959
],
[
-0.484429077494307,
0.47187083300469523,
0.6917962223469438
],
[
-1.785538660158876,
-0.2863049913880817,
-1.4079934259587514
],
[
1.5311127897533159,
0.3354933280835636,
-0.4118262928976998
],
[
-1.3756394680385187,
0.5494492148828565,
-0.33210745885100523
],
[
-0.11152553697570167,
-0.6121667183542845,
-0.6499411892620911
],
[
0.18757750239656207,
1.5013259867839983,
-0.7359799078112582
],
[
0.8368318042528679,
-0.35089972691736626,
-0.5884031894167594
],
[
-0.18201302058403795,
0.3648078959614036,
0.03654084888004267
],
[
-0.5719725304488246,
-0.3293794230746189,
-1.8061756372051687
],
[
1.4826187123612822,
-0.2857009294207464,
1.8719459735911983
],
[
-0.2842382581961794,
0.43569216112043024,
-0.6551709001925027
],
[
-0.9303898584183978,
-0.32001928124767587,
2.759149520934995
],
[
1.3621445589046541,
-3.6085829337813755,
-1.3110746537409257
],
[
0.3681096388323948,
0.28433886291722876,
0.26819007062464784
],
[
-0.9625833691541982,
0.13580293054444878,
0.9422586136559901
],
[
0.5425239674899317,
-0.11569716377093874,
0.060127365545445545
],
[
-1.2158123902921023,
1.8022945499060656,
-0.20381779294837324
],
[
-0.13617239270968184,
0.27770675686667207,
-0.1339339376663332
],
[
0.15017075908983232,
1.3722353858823222,
0.7469987266123989
]
] |
[] | null | null | null | null | null | null | 4.860151
| 1.636577
| null |
CO_5425028923652887574543037
|
5425028923652887574543037323879103630571766932853576638176212680496154751058609047492587963105790703609629922636702956866547179823298631597729466319515410
|
10092092136562497853835472866946485768981876186221576331976191161949432436242314201750525613501996143012919558983292763324834359663427325484257896987240540
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.105848,
-0.790645,
-4.72262
],
[
-0.730704,
-0.373389,
-3.7914
],
[
-0.652682,
-0.59662,
-2.44569
],
[
0.340619,
-1.4753,
-2.21772
],
[
1.24042,
-2.07975,
-3.10523
],
[
1.09072,
-1.63766,
-4.41037
],
[
0.736645,
-1.92958,
-1.01604
],
[
1.74781,
-2.78168,
-1.19744
],
[
2.18903,
-2.88045,
-2.41548
],
[
1.99495,
-2.03885,
-5.3955
],
[
-1.71551,
0.129101,
-4.13351
],
[
0.311724,
-1.61355,
-0.202746
],
[
2.33276,
-3.09211,
-0.303436
],
[
2.56322,
-2.79826,
-5.18575
],
[
1.59745,
-2.10857,
-6.35403
],
[
-0.93203,
-0.530725,
-7.49717
],
[
-2.22419,
-0.0687177,
-7.40309
],
[
-2.83429,
-0.243301,
-8.69606
],
[
-2.14459,
-0.773272,
-9.78621
],
[
-0.975784,
-1.36969,
-9.77869
],
[
-0.318448,
-1.43943,
-8.52623
],
[
0.796467,
-1.9523,
-8.28536
],
[
-2.86001,
0.472938,
-6.49736
],
[
-0.211364,
-1.73187,
-10.9753
],
[
-0.325439,
-0.39172,
-6.6872
],
[
-3.74198,
0.163646,
-8.66225
],
[
-2.644,
-0.432122,
-10.7064
],
[
-0.0470566,
-2.78258,
-11.0067
],
[
0.781886,
-1.27574,
-10.845
],
[
-0.790386,
-1.4515,
-11.9031
],
[
-5.50783,
3.49021,
-5.37296
],
[
-5.21311,
3.1772,
-6.66441
],
[
-6.17342,
2.98751,
-7.58852
],
[
-7.38483,
3.05865,
-7.08362
],
[
-7.81285,
3.45886,
-5.81944
],
[
-6.7641,
3.49295,
-4.87734
],
[
-8.54151,
2.95164,
-7.81361
],
[
-9.55375,
3.21585,
-6.98839
],
[
-9.15357,
3.54073,
-5.78294
],
[
-6.89516,
3.58666,
-3.5555
],
[
-4.1548,
3.09753,
-7.065
],
[
-8.49457,
2.56072,
-8.77075
],
[
-10.5884,
3.17886,
-7.06589
],
[
-7.8594,
3.37433,
-3.181
],
[
-6.00472,
3.21144,
-3.04865
],
[
-3.1268,
2.89796,
-4.25791
],
[
-1.88474,
2.79666,
-4.91886
],
[
-0.857599,
2.78195,
-3.96875
],
[
-1.02625,
2.78749,
-2.59028
],
[
-2.22186,
2.89491,
-1.93324
],
[
-3.40153,
2.79681,
-2.89636
],
[
-4.5268,
2.54784,
-2.43285
],
[
-1.63266,
2.89035,
-6.15349
],
[
-2.40578,
2.70501,
-0.43549
],
[
-4.03994,
2.94228,
-4.8078
],
[
0.0758403,
2.67959,
-4.43508
],
[
-0.119046,
2.72598,
-2.01366
],
[
-1.51824,
2.01218,
-0.0782622
],
[
-3.24107,
1.99017,
-0.3113
],
[
-2.64986,
3.5342,
0.16518
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_4466"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4934009391090924382316538
|
4934009391090924382316538570784350572587865356911168080065938330177060973725315419268205468861611247095366621193500314838940798005368055199549635595713870
| 2025-04-16T20:15:15
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.457148
|
[
[
3.0070621029346865,
0.5013367416051483,
-0.2773073734697476
],
[
-4.5237866830137845,
0.40693265377251786,
1.5605526798914284
],
[
0.7917591546585914,
0.2939240644434159,
-1.1306843179248478
],
[
0.7981857148566592,
1.2756375080333606,
-1.4851468396186869
],
[
-0.39196249782395504,
0.14943183475936622,
-0.30751177275962777
],
[
1.018497044723623,
-0.3242269002491504,
-1.0192038796172025
],
[
-1.333706379566645,
-1.3396472618010264,
1.0514927913815844
],
[
0.23249360757575754,
0.5973405312306715,
-0.03878181904141754
],
[
-0.4064482767319482,
-0.7675619846820602,
0.9588063557044566
],
[
-1.3244047792799678,
-0.17291913435504452,
-1.868793403237625
],
[
1.911849622000524,
-1.3335936328965035,
0.6574648612888441
],
[
1.0132456517412614,
1.2276160993738436,
-0.745320535791446
],
[
-0.460305626494407,
-0.2697659221603954,
-0.577037457784414
],
[
-0.7997598318282508,
-0.12411803910739494,
0.6782189214156681
],
[
0.43902252429999583,
-0.23054482474646484,
2.331202188771211
],
[
1.1491487533657205,
-0.2980484243654013,
1.2786166219713315
],
[
-1.4362147847772575,
0.8068064987120972,
-1.6342976749847775
],
[
1.0627024122398878,
-0.7283998624494344,
-1.0702911304224918
],
[
1.2541939586545174,
0.3852263179240369,
0.6874858304192248
],
[
-2.423524365975574,
0.18646694769566785,
-1.0289000932493755
],
[
-1.5541781566180413,
-0.5002613118284136,
-1.8061669643843885
],
[
0.7853716221540339,
0.25360628884183933,
1.3213736284173165
],
[
0.5820156569122019,
-0.43632094062698884,
0.7540670755481955
],
[
2.3280929825215386,
-0.8333540031200404,
4.441351521498758
],
[
-0.14420559295726673,
0.5484041399788522,
-0.7228926212540592
],
[
0.27018785489134817,
-0.2722571899294845,
0.4272192488592934
],
[
0.5958488060564913,
0.4405402679365166,
1.024411908495664
],
[
-1.2403347910478877,
0.80701898282121,
-0.5960005804201433
],
[
0.5602078490605936,
0.9733333305111552,
-0.11328091590159768
],
[
-1.789632231567092,
-1.0766699901062688,
-2.693270774289214
],
[
-1.400647546757991,
-0.4995154492413234,
0.2287703656148526
],
[
-1.2410589715830278,
0.7015704913661375,
1.8265394203968872
],
[
-0.04654139179338969,
-0.08564714069094466,
-0.049655368094491295
],
[
-0.7850030272708789,
0.5108334803593783,
-0.23034274802228807
],
[
1.4874104458422976,
-1.0273519947401242,
1.0985948810384087
],
[
2.4005977642433303,
-0.3814107104218238,
-1.8050698525557034
],
[
0.4434456628978564,
0.8893240520245359,
0.8384276032764096
],
[
2.616685430390376,
-1.55117302421773,
1.5742991008279166
],
[
-1.0791417440286026,
1.6055082464051733,
-0.6649364963909163
],
[
-1.9485096354380858,
0.9824658107926201,
1.0307170492028102
],
[
0.06581413413096933,
0.11506144600775603,
-0.6928803249444585
],
[
0.18053603920518374,
-0.33712988936477195,
-1.0688080780690914
],
[
-1.784207382169128,
-0.046256489630762794,
-0.7270989393324166
],
[
1.296122710716001,
-0.512056348089375,
-0.6601881270138014
],
[
0.2477256827118799,
-0.36260066307286337,
-0.6268628131661955
],
[
-1.063812533299743,
-0.9866070827151268,
-1.0193816724431952
],
[
-0.27661224688422104,
-0.08695413478250853,
-1.8493619482797694
],
[
-0.415126301204535,
0.4698370565317574,
0.3320103232582679
],
[
1.6225980397523971,
-1.2407510864453335,
0.06098987757202834
],
[
-1.9999524718953594,
-0.0654312290935271,
-1.482805178008055
],
[
1.4553643730597594,
2.2099084537508613,
0.16794180250933444
],
[
-1.9584747065144419,
-0.9678260893157798,
1.1437195675573661
],
[
0.4500890436154273,
-0.5408804679520992,
1.5074880259482726
],
[
0.23276116409682418,
-1.3065864689872142,
1.0717394914927716
],
[
0.4948754901239599,
0.6629027199179784,
0.3960317853339867
],
[
0.7123464711854348,
0.0669671856536861,
-0.27952804923049696
],
[
-0.43628191293347834,
0.5887024017336734,
-0.11004205098126238
],
[
0.5191897431810224,
-0.16402472300399384,
-0.17102499029666662
],
[
-0.5034399006443271,
-0.08671346400586023,
0.4496857574491517
],
[
0.7418340618378382,
1.2999083969865226,
-0.3463543015465061
]
] |
[] | null | null | null | null | null | null | 5.083316
| 1.749141
| null |
CO_6107964718935326199719827
|
610796471893532619971982757902949795795974416733490455644965351651142411573038993980178115228485476006809443772106598837191370551411581780223889961122399
|
4488172229186614812393460530034140271918603296003967065192930388336129142770090641524175557117023673523566686323284838930890146804635839720261612600777393
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.465263,
-1.08018,
-4.29178
],
[
-1.1646,
-1.59526,
-3.31636
],
[
-0.875094,
-2.16784,
-2.10261
],
[
0.469471,
-2.14429,
-1.92316
],
[
1.38358,
-1.47765,
-2.81279
],
[
0.895246,
-0.97666,
-4.05297
],
[
1.29568,
-2.56211,
-0.905787
],
[
2.59132,
-2.14222,
-1.1875
],
[
2.67827,
-1.45753,
-2.33058
],
[
1.74042,
-0.456601,
-5.02816
],
[
-2.30386,
-1.29868,
-3.50748
],
[
0.920525,
-3.25922,
-0.201018
],
[
3.39536,
-2.20012,
-0.428506
],
[
2.76492,
-0.57425,
-5.00708
],
[
1.38517,
-0.438033,
-6.08692
],
[
-1.40751,
-0.766315,
-6.95476
],
[
-2.72632,
-0.413929,
-7.07188
],
[
-3.24026,
-0.537342,
-8.392
],
[
-2.43536,
-0.921831,
-9.48254
],
[
-1.02786,
-0.992716,
-9.33575
],
[
-0.452312,
-0.858451,
-7.98368
],
[
0.764104,
-0.932547,
-7.84462
],
[
-3.47512,
0.0472605,
-6.22046
],
[
-0.153434,
-1.11535,
-10.5879
],
[
-1.07009,
-0.914923,
-5.93253
],
[
-4.17534,
-0.164268,
-8.58803
],
[
-2.96809,
-1.13091,
-10.4566
],
[
0.706542,
-1.85625,
-10.3681
],
[
0.327721,
-0.175843,
-10.7529
],
[
-0.699033,
-1.32564,
-11.4132
],
[
-5.47873,
2.9822,
-5.79181
],
[
-5.37147,
2.41143,
-7.04115
],
[
-6.37872,
2.12286,
-7.88372
],
[
-7.58128,
2.47553,
-7.38543
],
[
-7.86137,
3.02856,
-6.11645
],
[
-6.75963,
3.15742,
-5.21404
],
[
-8.88003,
2.41243,
-7.9511
],
[
-9.77527,
2.94506,
-7.02905
],
[
-9.17992,
3.12677,
-5.8487
],
[
-6.83995,
3.37565,
-3.89693
],
[
-4.35007,
2.08832,
-7.21264
],
[
-9.19112,
2.05627,
-8.82304
],
[
-10.813,
2.8951,
-7.07061
],
[
-7.78188,
3.66138,
-3.5174
],
[
-6.05048,
3.55851,
-3.26822
],
[
-2.87774,
3.56295,
-4.39523
],
[
-1.78636,
3.66913,
-5.21327
],
[
-0.631711,
3.15974,
-4.63263
],
[
-0.55215,
2.75784,
-3.31804
],
[
-1.60988,
2.64275,
-2.50084
],
[
-2.9116,
2.90638,
-3.16373
],
[
-3.97521,
2.88259,
-2.59133
],
[
-1.851,
4.09019,
-6.38827
],
[
-1.72093,
2.20325,
-1.11236
],
[
-3.80517,
3.41886,
-4.92611
],
[
0.124771,
3.01651,
-5.26794
],
[
0.442254,
2.34925,
-3.02583
],
[
-2.39848,
2.87416,
-0.536724
],
[
-0.684371,
2.18039,
-0.71827
],
[
-2.20228,
1.15631,
-0.989979
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_4165"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4934569856096562391793807
|
4934569856096562391793807063636960074755356842851844183652615755560716944415228971025616301296018337823023163600532501806904184415030681654310094455242219
| 2025-04-16T22:04:30
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.252953
|
[
[
-1.0789032414571493,
0.01613170683564408,
-1.5930367301233628
],
[
-0.5241809515399808,
-0.5302909537795744,
1.0010646749555845
],
[
0.6588958767175637,
-0.05682128626406432,
-1.067164578531259
],
[
0.056825189033415366,
0.914041591247874,
-0.29508101873548376
],
[
-3.3111485451272067,
-0.7948510152667035,
2.9260232655652585
],
[
1.5008750001034319,
1.1474141892096965,
2.7568252049659234
],
[
1.8517643196358622,
0.7443318342225124,
-0.2912341890784621
],
[
-1.138819423816599,
-0.5955626029707474,
-1.0111555019332528
],
[
0.22909039270163895,
-0.3407620667074856,
-1.3798414497064864
],
[
1.5163906764790642,
-0.45652861304466524,
-0.706219123304281
],
[
0.8676897005885299,
-0.7597651188007337,
-1.1132389389256392
],
[
-0.382386402759587,
-0.009348563611201588,
0.09877605678788824
],
[
0.8127473809464785,
-0.014076118218444261,
0.6080124372006077
],
[
-0.12709238299393663,
1.7556998202648781,
0.393855340959216
],
[
-1.285897455016241,
-0.9437286567782202,
-0.2198616441095147
],
[
1.7045258412517879,
1.8276495414567422,
2.1361374401951725
],
[
-0.7252603013270316,
0.045407854117428176,
-1.0392077407465463
],
[
0.06493861287321635,
0.5305771568653184,
1.21344471021913
],
[
-0.9184994211288552,
-2.1954378522792335,
-3.3490921360402255
],
[
-0.8532060898857318,
-0.04220862398805802,
0.5078370207798473
],
[
0.5650082553623893,
0.34380839500650234,
-1.7180988057726736
],
[
0.5460061050331494,
0.24791518384592548,
1.9873378540706765
],
[
0.23587600768000377,
-0.20301555702621227,
0.05189165493264488
],
[
1.1482771348773184,
-2.892390066579958,
1.4984379374642187
],
[
0.35760034825208603,
-0.10535829411895929,
-0.8823554405277106
],
[
-0.9174803646871911,
-0.7413657295157119,
0.37210217187852235
],
[
0.3120732428489312,
0.14852899411615586,
0.8376253673542486
],
[
-1.1368029929852215,
-0.6118978609101007,
-1.4455163850639348
],
[
-0.04959162286175742,
0.8860890898735518,
-0.01242910618819583
],
[
-0.05847692775098897,
2.6746632373054693,
-0.27870196305119066
],
[
-0.9398302238375568,
-0.8268450511245612,
-1.268495440120933
],
[
0.1208752714177086,
1.8786197091814996,
0.17621740809772365
],
[
2.0157109872528354,
2.2963504584663044,
0.06580849679746226
],
[
-0.6705044473317525,
-0.6145040435545265,
0.45759970641101
],
[
0.07453985911784672,
-0.1321490711497848,
1.0671472328896987
],
[
0.3196285706715315,
-1.3653535025932981,
-0.13165949041674713
],
[
1.558635986499022,
0.9898723997388416,
1.8638672410345178
],
[
-0.7899161802428161,
-1.3971177087004825,
0.07269298193272043
],
[
-1.5206446950717123,
-0.832530085145929,
-1.8736415100537114
],
[
1.211332878359171,
-0.5373506298945909,
1.2650479938608359
],
[
-0.1886195418132933,
-1.3559738469195997,
0.48716968886082457
],
[
-0.23822590847037692,
0.060377576424951965,
-0.44221845875746957
],
[
0.01400079476996893,
0.2939734995218625,
-0.6380941160764492
],
[
-0.22932412522166315,
0.41853862254047264,
-0.2497720347749489
],
[
-0.6149983943389932,
0.8911106531052403,
-0.4897541894532999
],
[
-0.2143478982985543,
-2.3854116550573425,
-2.291732181400891
],
[
-1.9411290649542048,
-1.507522717231393,
-0.8144515902297716
],
[
-0.736253101665832,
4.07675914513374,
1.3613466593928834
],
[
-2.86181403691965,
2.023945830583558,
-3.387929027493597
],
[
0.5246969843763978,
-0.29699511028165587,
-0.07636505425102268
],
[
0.9849202190733938,
-0.5645919599649436,
1.6949076830066365
],
[
0.3686213352584217,
0.5162366477053921,
0.5538853627118872
],
[
2.6080256188414275,
2.1450661091883045,
3.302918038206874
],
[
-0.14291854635349713,
1.4653207713153356,
-0.0014316398718157448
],
[
0.7518901975323858,
-0.7268777824025237,
-0.047442064231405005
],
[
0.1498255808227836,
-2.736179555098851,
-0.7900636181960781
],
[
0.8421135521079601,
-0.6376864934997836,
0.5624671188738145
],
[
-0.7068565756316197,
-0.8114117665463402,
0.14124642650709024
],
[
1.4249444541734932,
-1.2466789594485446,
-0.40920623374002596
],
[
-1.0952254901653327,
0.9301687014885046,
-0.14720291981887573
]
] |
[] | null | null | null | null | null | null | 4.874874
| 1.856432
| null |
CO_1173653107425027298644297
|
1173653107425027298644297347397267877764519516488388587236727389078042372055695386810800814302661914552434207444825469772778413293059930419267536539742729
|
12261543240452401711193946401612576363441462224799418005780528576176284338113883687155612627941422981485732423263854084498843721675622334837207866805964527
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.49358,
-3.38436,
-7.00279
],
[
-6.51983,
-3.30786,
-6.13801
],
[
-7.57573,
-4.16464,
-6.03659
],
[
-7.60985,
-4.97118,
-7.11685
],
[
-6.73738,
-4.94282,
-8.3206
],
[
-5.62251,
-4.15545,
-8.20882
],
[
-8.70817,
-5.76534,
-7.44815
],
[
-8.49404,
-6.11827,
-8.75535
],
[
-7.37517,
-5.67693,
-9.26946
],
[
-4.58866,
-4.19452,
-9.0632
],
[
-6.58905,
-2.52102,
-5.31429
],
[
-9.44298,
-6.01882,
-6.81246
],
[
-9.31296,
-6.56202,
-9.37128
],
[
-4.42866,
-5.13565,
-9.51812
],
[
-3.79452,
-3.49434,
-8.96572
],
[
-3.50733,
-1.45305,
-6.81292
],
[
-2.93942,
-1.01923,
-5.52448
],
[
-1.97186,
0.00272882,
-5.56952
],
[
-1.68856,
0.753169,
-6.65422
],
[
-2.08859,
0.262407,
-7.89118
],
[
-3.10257,
-0.870853,
-8.00776
],
[
-3.52298,
-1.25577,
-9.1455
],
[
-3.3552,
-1.4841,
-4.47622
],
[
-1.45342,
0.902699,
-9.10335
],
[
-4.31668,
-2.12376,
-6.68053
],
[
-1.42523,
0.328853,
-4.75212
],
[
-1.03615,
1.61356,
-6.67932
],
[
-1.69358,
0.447168,
-10.016
],
[
-0.383875,
0.607405,
-9.02058
],
[
-1.65094,
1.91036,
-9.09937
],
[
-1.37613,
4.86629,
-3.71684
],
[
-2.15595,
4.46802,
-4.77716
],
[
-2.57575,
5.16065,
-5.85629
],
[
-1.90441,
6.41442,
-5.8953
],
[
-1.00602,
6.89163,
-4.91427
],
[
-0.85159,
6.11519,
-3.75241
],
[
-2.05003,
7.50645,
-6.74416
],
[
-1.24191,
8.57468,
-6.13904
],
[
-0.589874,
8.21915,
-5.03653
],
[
-0.199177,
6.47147,
-2.63866
],
[
-2.62694,
3.52211,
-4.74502
],
[
-2.77325,
7.6281,
-7.42849
],
[
-1.3026,
9.59705,
-6.45897
],
[
0.533259,
7.16893,
-2.68159
],
[
0.0760546,
5.6792,
-1.98823
],
[
0.0738838,
2.82935,
-1.95972
],
[
0.333973,
1.53231,
-2.52319
],
[
1.24398,
0.700593,
-1.76482
],
[
1.77016,
1.0175,
-0.431406
],
[
1.53117,
2.30468,
-0.0130436
],
[
0.735352,
3.30436,
-0.881944
],
[
0.578954,
4.48586,
-0.587343
],
[
-0.316201,
1.02068,
-3.5295
],
[
2.12373,
2.7759,
1.28393
],
[
-0.613619,
3.51132,
-2.44136
],
[
1.22017,
-0.192974,
-2.11732
],
[
2.06277,
0.172143,
0.133137
],
[
2.69387,
3.74782,
1.16908
],
[
2.74178,
2.09232,
1.81181
],
[
1.43775,
2.84527,
2.12447
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_12679"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4931494583092960928165263
|
4931494583092960928165263522363862290820514443538508577938111228577065742116413745708572517656612218188335285123675916034925295036492869628505909513477918
| 2025-04-16T21:14:40
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.628902
|
[
[
0.6210606960642961,
-3.0404134352446333,
2.5472941913286467
],
[
-0.18836065811300678,
2.2655185805929823,
-0.8974331394539469
],
[
-0.26304231785060844,
-1.0696753601471032,
-2.8573085065243777
],
[
-0.05763349593012242,
1.799272071864194,
0.7241588530879565
],
[
-0.5281097393533745,
0.1542677996263604,
-0.959508854187646
],
[
-0.1827406702474899,
1.2315448871872374,
-0.09207456817109058
],
[
2.020546084837751,
0.9368944740034867,
3.5967618790580733
],
[
-3.2737079778194342,
-0.17406134485178618,
-6.481545881813867
],
[
1.7400193602944234,
-0.8817656887146625,
2.291727844990501
],
[
-0.0596416875817589,
1.4585169434133325,
-0.1258552051096527
],
[
0.07554070263587241,
0.4332295136599156,
0.563377765055727
],
[
-0.23100665245300617,
-0.7877046109438858,
0.16103953809147703
],
[
0.738815920206357,
0.5055343868627258,
1.556420080789702
],
[
-0.19799356015348454,
-0.28022274217498444,
-0.1595113870700201
],
[
-0.08464846537811399,
-2.454091722815102,
0.17873729617538714
],
[
-1.0260597444438866,
0.5397053007363931,
-0.10975671517759647
],
[
-1.1342098195719659,
-0.5435430239315957,
-0.9536937278545765
],
[
-1.0592332839278402,
-0.5876269719569387,
3.3740698598869674
],
[
1.7232070972121636,
1.8108849788887726,
-2.3418740947411467
],
[
0.9614038655281021,
-0.6915533833651004,
2.5536296869085238
],
[
-1.643790077328617,
-1.6291416830309968,
-2.1611411825042546
],
[
0.7912040941286637,
0.781291059976988,
1.8356458822160118
],
[
-0.3199715807333853,
-0.2849836871422306,
0.6176522774977095
],
[
1.4043985417453924,
-0.6170018159392007,
-0.19598233301457504
],
[
0.4649585948429407,
-0.051273282811022426,
-0.15641952646190782
],
[
0.37804131954874765,
0.10674247631546624,
-0.9038683724727948
],
[
0.9101951952318914,
0.4399028156091778,
-0.29505586755522134
],
[
-0.42123023246958247,
0.7133828732686591,
-0.1026606132153034
],
[
-1.006658644358761,
-0.35922693578939724,
-0.7282394152650024
],
[
-0.0027233871444481764,
0.4103514797240406,
-0.325507008596296
],
[
0.30447541820450824,
-0.12712490607186205,
-0.03558111453251475
],
[
-1.2835297749432688,
0.4981234615061143,
-2.7921539404137365
],
[
0.472881216625579,
2.052553129926779,
2.775684253752291
],
[
0.32335137899139743,
-1.8774575511969638,
-1.6354077960446323
],
[
-1.5071281038858977,
0.31415558711823766,
-3.097068636990758
],
[
0.8758464885322317,
-0.8792982712027189,
3.5794249103186164
],
[
-0.5541195288729504,
1.113377704058121,
1.0307647497171009
],
[
2.3600523270962754,
-1.3363385806734112,
1.179317160449363
],
[
-1.4008903857398343,
-0.10081633787641117,
-1.2392290063984228
],
[
1.2527195791218972,
-2.0367035499511124,
0.08578503854134854
],
[
0.1732898974433946,
-1.0667266010818628,
-0.35881280859714654
],
[
0.051452376560131866,
0.052687386239220764,
-0.22820359677687183
],
[
-0.1273829224900706,
-0.015436710342429273,
-0.0030255265383755587
],
[
-0.08590905987850422,
2.5616563825405234,
0.5666300728482716
],
[
-0.7402122443519562,
0.4428949387783188,
-0.03547821151395864
],
[
0.6060046791900101,
2.32672267683828,
-1.022009537139571
],
[
-1.0107435429461968,
-2.5445275614997893,
-2.282716784199958
],
[
0.2846411107214159,
-0.21157389657203332,
1.3865368673487377
],
[
0.8520092406180755,
-1.3105412752629484,
0.7454723101550981
],
[
0.34625022769714475,
0.700577453386814,
-0.13857649862993074
],
[
-0.023481488805755627,
2.907294309090592,
-0.33396214157483356
],
[
0.39536354449287864,
-1.6411752218634115,
0.710672616774872
],
[
-0.3924650877881629,
-0.015383632679254947,
-0.9031138370649247
],
[
-1.4717473315134035,
0.4531201944780786,
-0.8152364805103725
],
[
-0.3340137448584753,
0.27890664162160145,
1.9715663294820311
],
[
0.06530026949974731,
-0.342393424296226,
0.42911903025117837
],
[
-0.4101945016679205,
-0.29406456414005383,
-0.020059063633609108
],
[
0.492759321853611,
-0.5289596757898262,
0.4560429350809787
],
[
0.7241241618048361,
-0.3774233810681642,
-0.288741620386256
],
[
-0.38731733501412346,
0.8691250524276397,
0.15924209598479744
]
] |
[] | null | null | null | null | null | null | 7.263463
| 1.92062
| null |
CO_1077335996431223114194674
|
10773359964312231141946748788462724586161644146075872987439534600151214543347339396962073399886870248630758031338592277298550568097037980720856038471424144
|
2075011168032805823051161443323605172924389958124143785835783164302908074002759075787949659049665865266433559691546261169626674498666894323404839488614619
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.67739,
-3.05405,
-7.00713
],
[
-5.57645,
-4.00554,
-5.91375
],
[
-5.96917,
-5.25231,
-5.72591
],
[
-6.44217,
-5.73995,
-6.97425
],
[
-6.5906,
-4.94841,
-8.13208
],
[
-6.07577,
-3.6078,
-8.15783
],
[
-7.09562,
-6.92777,
-7.30699
],
[
-7.56179,
-6.78008,
-8.49632
],
[
-7.38366,
-5.59151,
-9.12136
],
[
-5.99799,
-2.77476,
-9.22647
],
[
-5.09245,
-3.5612,
-5.06282
],
[
-7.22294,
-7.6446,
-6.62351
],
[
-8.12303,
-7.53484,
-9.14633
],
[
-6.30474,
-3.06445,
-10.1396
],
[
-5.7158,
-1.72116,
-9.13743
],
[
-3.80333,
-0.799505,
-6.72014
],
[
-3.34768,
-0.48302,
-5.44321
],
[
-2.08917,
0.0265888,
-5.49295
],
[
-1.54127,
0.330719,
-6.62624
],
[
-2.09569,
0.394142,
-7.89701
],
[
-3.35457,
-0.263395,
-7.95144
],
[
-3.99397,
-0.55016,
-9.02244
],
[
-3.96607,
-0.666643,
-4.41301
],
[
-1.11471,
0.651543,
-8.9671
],
[
-4.71572,
-1.31041,
-6.74408
],
[
-1.70656,
0.213503,
-4.54194
],
[
-0.526371,
0.624585,
-6.46613
],
[
-0.593631,
-0.326687,
-9.20178
],
[
-0.28543,
1.31849,
-8.56463
],
[
-1.56783,
0.995691,
-9.88741
],
[
-0.522554,
4.79262,
-4.15515
],
[
-0.768153,
4.15326,
-5.26568
],
[
-1.49128,
4.57729,
-6.38488
],
[
-1.85883,
5.91395,
-6.09893
],
[
-1.53723,
6.75196,
-5.0008
],
[
-0.947513,
6.06241,
-4.00705
],
[
-2.64667,
6.6709,
-6.93309
],
[
-2.86761,
7.91638,
-6.28072
],
[
-2.12498,
8.0006,
-5.1424
],
[
-0.896749,
6.46946,
-2.71127
],
[
-0.344965,
3.17691,
-5.30244
],
[
-3.22239,
6.2632,
-7.65907
],
[
-3.41025,
8.73565,
-6.7338
],
[
-0.83023,
7.4284,
-2.61067
],
[
-0.168567,
5.92328,
-2.17916
],
[
0.23103,
2.95841,
-2.07533
],
[
0.154871,
1.66561,
-2.21664
],
[
0.395926,
0.88144,
-1.15387
],
[
1.07394,
1.40672,
-0.0961311
],
[
1.35372,
2.70862,
0.0694766
],
[
0.833947,
3.58353,
-0.982476
],
[
0.900597,
4.84524,
-1.04348
],
[
-0.120379,
1.10093,
-3.28477
],
[
2.454,
3.07139,
1.07584
],
[
0.145347,
3.48173,
-3.04782
],
[
0.376465,
-0.0940811,
-1.41643
],
[
1.58281,
0.712643,
0.576381
],
[
3.35069,
3.24421,
0.472699
],
[
2.43089,
2.34462,
1.89207
],
[
2.27965,
4.00592,
1.57624
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_12231"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4931640851223384557266512
|
4931640851223384557266512691373373905693229825433315947299488143822112562553326887849080966061116888435636189694230676422470423933281733361304792084543532
| 2025-04-16T15:44:54
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.080669
|
[
[
-0.21334575385741159,
-0.7046927068469802,
-0.3086908427446849
],
[
-0.3102658269983544,
-0.8927584890534629,
-0.8157568497571795
],
[
0.529527745550924,
-0.09018215867686868,
0.1364117625632131
],
[
-0.563308382489486,
-1.22734290551927,
0.3577842120526245
],
[
4.499502784829453,
3.394047702553971,
-0.6563243853562585
],
[
-2.052761277625502,
0.7307848881639671,
1.0242861525943523
],
[
-4.285479250028076,
1.8969670615418406,
-1.599619401095473
],
[
1.3002553098177276,
1.3883755053541231,
-1.545388252757391
],
[
-3.3104980835686972,
-5.138906496843701,
2.8577204655114334
],
[
0.8481324897293624,
-0.1349464894924121,
-1.790430131078863
],
[
0.6509385636518048,
1.4777575963140257,
0.027821151503607495
],
[
2.605679620820406,
-1.2320002102781937,
1.3982798666850185
],
[
0.022270546204331564,
-0.059236233210288355,
-0.07429355100769133
],
[
0.7496092456672147,
1.5800535174155252,
-0.18191198222194954
],
[
-0.9206546170927145,
-1.005765343818409,
1.1794862804545754
],
[
3.134422476090729,
1.2339342493121601,
0.09258149454568852
],
[
0.23626064728160204,
0.9398562422998972,
1.4058989397403527
],
[
0.7630911455699091,
0.6723604309786979,
-0.7922491690326681
],
[
3.0065243880463193,
-1.4423421326584114,
0.8543248837663672
],
[
-3.6670811099432754,
-0.2969344005361951,
0.19996619323992254
],
[
0.8935347065132835,
-0.5730132689424389,
0.3096869162112815
],
[
-2.6977459498117553,
-0.17003498780461607,
-0.902198854472622
],
[
0.1628569276859509,
-0.02608259785002491,
-0.8910152520766591
],
[
1.5225093515394381,
1.1984363938591347,
-1.6025161232360325
],
[
0.35270540820378704,
0.12159468190141942,
-0.002967691833003338
],
[
-1.463737981522964,
-1.26242012916446,
1.0802258466261174
],
[
-0.6318106574212533,
1.0816611984652271,
-0.6764019654622332
],
[
-0.05266613782830948,
0.20900847618527424,
-0.1273009643336985
],
[
-0.2831376772391823,
-0.2545850166668757,
-0.31230047075337025
],
[
-0.8858722693540487,
-1.2173691616221338,
1.5724778084640916
],
[
0.33774392507600437,
1.3259702234307793,
0.0608840691585109
],
[
-2.4206623351181347,
-0.7060153120159482,
0.2970280670006204
],
[
2.6707994956479264,
0.343644478693758,
1.416449426219367
],
[
-0.23177983442555375,
-2.283267508319495,
0.5819072466524505
],
[
-2.5813913862256834,
-1.199837054415124,
-1.076232012656873
],
[
2.2401809346838655,
-0.3888294413171372,
-0.9440322055055244
],
[
-2.1734262331392924,
0.24995112852405832,
-1.751241990383897
],
[
1.7525168950385743,
0.2410246277361212,
1.2824066446522433
],
[
1.2769167490984283,
1.556571855153354,
0.48788519657518425
],
[
-0.8259560869945991,
1.4218656027965513,
0.2968953728426845
],
[
0.23248536839601638,
-0.3905865548071892,
-0.36500520263415126
],
[
0.17815708446519718,
0.989551505369977,
-0.417251575936703
],
[
-0.8127170260737481,
-0.3159881541490767,
-0.1553961336098538
],
[
0.9105551172942664,
-1.0723032248434792,
0.012174558898299347
],
[
-0.8052800822547963,
0.24232034716067097,
0.15310564164182447
],
[
-0.6460297470902577,
-0.8849616231721362,
0.4849234282787738
],
[
0.2629169955903357,
5.8587939856974485,
-1.305476347927359
],
[
-0.44929114410365634,
-2.0748205972797336,
0.9933458644612789
],
[
1.047364528690248,
-1.5037630494232115,
-0.15603835598862162
],
[
0.6625861619595043,
-2.0119730014966035,
-0.44982452258163363
],
[
0.18086213726651618,
1.292831375229946,
-1.0859282262890455
],
[
1.616518392385534,
-0.34626150236415887,
0.9530822939895782
],
[
-1.3572921156781779,
-2.6312340872490254,
0.321635461400051
],
[
-1.7760852855085472,
1.9890941002786506,
1.2511237800983555
],
[
0.03519851304379982,
-0.13724782248641657,
-0.12575633495275934
],
[
1.500150819568292,
0.4281368332978299,
-0.035482027555101894
],
[
-1.4753075244436422,
1.04093796849218,
-0.1303238760166088
],
[
-0.44786012867493674,
0.01015574304120723,
-0.11047525837922931
],
[
0.27859311915040014,
-0.6973424912358296,
-0.9854102334474704
],
[
0.8800918343040998,
-0.542623704928903,
0.28343949140233043
]
] |
[] | null | null | null | null | null | null | 6.747913
| 2.038067
| null |
CO_6842009673181855295329674
|
6842009673181855295329674481958855758686723562894053089861175288105908044424278776255731687643020258602689753699004348491574840402394923471300447338038355
|
6683551206782027950938266765765822222850249062086553561322338667695827352482481207340803483652906746087279884616965509666924536829975296756355797848186844
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.620534,
-3.39055,
-4.61
],
[
0.633337,
-3.58142,
-4.13215
],
[
1.08287,
-4.54115,
-3.32426
],
[
0.163785,
-5.45164,
-3.05987
],
[
-1.15323,
-5.49592,
-3.61119
],
[
-1.49859,
-4.39043,
-4.39406
],
[
0.244944,
-6.60877,
-2.26379
],
[
-1.05958,
-7.19557,
-2.33119
],
[
-1.80293,
-6.50024,
-3.21077
],
[
-2.85588,
-4.22993,
-4.66132
],
[
1.41059,
-3.13626,
-4.70648
],
[
1.05635,
-6.99168,
-1.94157
],
[
-1.34201,
-8.08611,
-1.78513
],
[
-3.38356,
-5.15377,
-4.64935
],
[
-2.94679,
-3.59285,
-5.52335
],
[
-1.97306,
-1.18456,
-6.38229
],
[
-0.983107,
-0.242932,
-6.63186
],
[
-1.37494,
0.8218,
-7.47349
],
[
-2.73205,
1.01255,
-7.78953
],
[
-3.58357,
0.0185955,
-7.53418
],
[
-3.20133,
-1.2364,
-6.90673
],
[
-3.71418,
-2.33175,
-6.66404
],
[
0.0604584,
-0.245141,
-5.98104
],
[
-5.08734,
0.335979,
-7.65926
],
[
-1.66364,
-1.9758,
-5.79275
],
[
-0.615589,
1.47991,
-7.85076
],
[
-2.95395,
1.98828,
-8.11593
],
[
-5.46948,
0.743235,
-6.71415
],
[
-5.6525,
-0.552411,
-7.90765
],
[
-5.07365,
1.12239,
-8.53057
],
[
-3.06111,
5.92631,
-5.70728
],
[
-2.509,
7.20381,
-5.85485
],
[
-3.10788,
8.25891,
-6.46971
],
[
-4.31318,
8.03658,
-6.89829
],
[
-4.94752,
6.80487,
-6.80349
],
[
-4.3163,
5.71293,
-6.2173
],
[
-5.09698,
8.76729,
-7.66733
],
[
-6.16703,
7.95367,
-8.15241
],
[
-6.13043,
6.72776,
-7.64192
],
[
-4.75179,
4.43576,
-6.48867
],
[
-1.61006,
7.44077,
-5.28351
],
[
-4.94253,
9.72173,
-7.88793
],
[
-6.73524,
8.41941,
-8.9369
],
[
-5.78837,
4.51468,
-6.57691
],
[
-4.31175,
3.66535,
-5.97361
],
[
-2.61063,
3.24968,
-3.98258
],
[
-1.2477,
3.0037,
-3.66316
],
[
-0.975413,
1.74244,
-3.42153
],
[
-1.95543,
0.816178,
-3.19727
],
[
-3.28077,
1.04046,
-3.3715
],
[
-3.7157,
2.31097,
-3.89346
],
[
-4.8502,
2.5708,
-4.37015
],
[
-0.439348,
3.98692,
-3.70941
],
[
-4.18501,
-0.168123,
-3.40145
],
[
-2.78029,
4.22486,
-4.2801
],
[
-0.104127,
1.41754,
-3.08244
],
[
-1.42448,
-0.182017,
-3.0002
],
[
-4.83336,
-0.0417294,
-4.26792
],
[
-4.83258,
-0.0383088,
-2.47261
],
[
-3.78446,
-1.15677,
-3.47832
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_7762"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4936889779527397956861276
|
4936889779527397956861276892063923878971161835880286351678863814927139343523943504504291780907206544301291321727149083068241474754799189116212391934383343
| 2025-04-16T15:43:19
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.686163
|
[
[
-0.2631823839062074,
0.7697431991082601,
-0.6950225116771479
],
[
0.6702659447602992,
1.1858954950110832,
-1.9628414717772318
],
[
0.45133792980776427,
-1.4506550313761548,
1.903870626882815
],
[
-0.8359471765332959,
2.0345266719353026,
-0.2437062639213339
],
[
0.04649716040741107,
-2.5937588286581326,
3.084011705306289
],
[
-0.42780900067234146,
-1.4789284271193417,
0.4231204737586093
],
[
2.604860039256684,
-1.5176178806194511,
-0.15493473954435152
],
[
0.7880948878789912,
0.39340825704800086,
-0.20185816909310544
],
[
-0.358988866858983,
2.0833546529273703,
-3.032391076023023
],
[
1.2116407634968651,
-0.42091237358799105,
-1.621058614063926
],
[
0.989408403827105,
0.02740264453686287,
-0.9430001398326902
],
[
-1.8647258502917496,
1.0609851937254242,
-0.9181134806041398
],
[
-1.176108216760719,
-1.083681965706995,
2.945354983084142
],
[
-1.891368755728274,
0.4965796994072532,
1.5753962126566017
],
[
0.11350554195980277,
0.4349246164813898,
0.067909921272485
],
[
2.9707663479698896,
0.8503787503114132,
-1.501902729365876
],
[
-0.2509094752202614,
-0.09854319154994208,
0.7205379504122569
],
[
-2.4494300816457883,
-0.14767862403866525,
-0.40095317748566506
],
[
0.7976393271475116,
1.2367529160656987,
0.22994423190744165
],
[
0.6417020095209786,
1.1899977392400793,
-0.47546571721805436
],
[
-2.375221090640703,
-0.06420489223521833,
1.3641479805048615
],
[
1.1875910314735962,
0.628805525020942,
-1.5730892423290899
],
[
0.47515783208036017,
-0.9601029424110843,
0.4752402238777713
],
[
0.23858973330210292,
-0.8042089888884516,
-0.7797039337742263
],
[
-0.015459519861080987,
-1.2974930163992597,
1.1753493449424588
],
[
0.18341064565275403,
-0.2998606102674071,
0.49191805823793944
],
[
-1.499773551864357,
-1.067754330344307,
-0.21475595451625887
],
[
0.0002616785167829348,
0.7381220945439475,
0.38502467484089914
],
[
0.8979318266488037,
0.540793739744298,
-0.8897793751154922
],
[
-0.8850353421487673,
-0.38837108273890786,
0.9162791790091447
],
[
1.822072917695126,
0.7821930333381204,
-0.30202231084685166
],
[
0.6541258252884984,
-2.9031660463992552,
2.0713904966611967
],
[
0.8384753037907003,
2.2120896681770614,
-1.2765004537009825
],
[
-5.378059529855472,
-1.0727065110097547,
-0.016827570610936902
],
[
2.106441701844046,
-1.3055804217767202,
0.31410571839875195
],
[
0.10168708908273508,
1.1577088274756975,
-0.02735251563275378
],
[
0.3010696014841556,
0.8634790460997823,
0.07736069407658029
],
[
-0.6385451027570153,
1.4139429810139126,
-0.8576205556628124
],
[
1.5229820202719544,
1.345965411739343,
0.22993555908666152
],
[
-2.020810605871545,
-2.596694578492203,
0.7079883787434252
],
[
-0.14118961953098047,
-0.15204538930145498,
-0.44641610401504705
],
[
1.0723899530512804,
0.5975573517501747,
0.0458120075657817
],
[
-0.19424820249959032,
-1.7784442927607391,
0.35398074649950345
],
[
0.5561142776523776,
0.494220692155061,
-0.6818354876809776
],
[
-0.5550128294133025,
0.7941875444770244,
-0.29305244595501395
],
[
1.5672350883025097,
-1.2433919603728796,
0.43777363810765874
],
[
-1.0432232567677413,
0.13827771995405563,
-0.43774328323492834
],
[
-1.084570929836957,
0.6064426566394061,
-0.09797772363507834
],
[
-0.28541559361708047,
-0.5124249429725299,
0.3050031593489785
],
[
0.5986978276827603,
0.8322222000082349,
-0.9972356245811622
],
[
0.5022040236831602,
-1.141152412606451,
0.3756445855261618
],
[
-1.0525855667998791,
0.6530287134598135,
-0.17281245865944908
],
[
-0.4239955613753233,
-0.4827638959045242,
0.34614788841193933
],
[
0.2811030334841665,
-0.740645885390962,
-0.38881816665012303
],
[
-0.008462981881343675,
1.756424000800018,
-0.42222283680786704
],
[
0.6500495995218427,
-0.9080139808056916,
0.12351527806317669
],
[
0.3517444596613499,
1.2416617326272459,
-0.25164189493514244
],
[
-0.2784990190449359,
-0.21622513035641097,
0.6549063791587091
],
[
-0.8551097740469679,
0.3656309466534368,
-0.06412466864300223
],
[
1.0586305228836221,
-0.19968432656456866,
0.5411233069339426
]
] |
[] | null | null | null | null | null | null | 5.484023
| 1.781259
| null |
CO_6268273708210043381850162
|
626827370821004338185016229511180418217813710755111783898583947719034980972982125381805220974568693945169040077216009960606137576993199140428802800941926
|
11419919320685290951751673916445535975393999237631085017262886703649684383840263986307305220007949085024464576086812519139076338778302360429329039978633898
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.47196,
-3.37733,
-5.83839
],
[
-1.32611,
-3.81396,
-5.33888
],
[
-1.00932,
-4.31365,
-4.19575
],
[
-2.1059,
-4.47889,
-3.45978
],
[
-3.39563,
-3.92578,
-3.79516
],
[
-3.56081,
-3.3509,
-5.06477
],
[
-2.1723,
-4.93926,
-2.1774
],
[
-3.48302,
-4.90034,
-1.84636
],
[
-4.27302,
-4.34396,
-2.67786
],
[
-4.73567,
-3.02177,
-5.5976
],
[
-0.501419,
-3.62154,
-5.97739
],
[
-1.35109,
-5.44676,
-1.69474
],
[
-3.70573,
-5.06525,
-0.872208
],
[
-5.47126,
-2.74328,
-5.04103
],
[
-4.7222,
-2.63878,
-6.54095
],
[
-2.17436,
-0.8447,
-7.35837
],
[
-0.857449,
-0.409186,
-7.77082
],
[
-0.82388,
0.604041,
-8.69665
],
[
-2.03553,
1.15076,
-9.1339
],
[
-3.28748,
0.677383,
-8.78198
],
[
-3.35445,
-0.420745,
-7.85057
],
[
-4.41901,
-0.862391,
-7.30779
],
[
0.166141,
-0.806573,
-7.26102
],
[
-4.5683,
1.40445,
-9.12382
],
[
-2.18107,
-1.74821,
-6.93044
],
[
0.0324655,
0.971073,
-9.09768
],
[
-1.71481,
2.15843,
-9.55474
],
[
-4.68151,
2.26362,
-8.48495
],
[
-5.4568,
0.747548,
-8.85795
],
[
-4.43584,
1.75952,
-10.1912
],
[
-2.27687,
4.92864,
-4.57723
],
[
-1.1542,
5.68738,
-4.54612
],
[
-0.914971,
6.92656,
-4.82979
],
[
-1.96918,
7.51096,
-5.36321
],
[
-3.368,
6.9046,
-5.35306
],
[
-3.39223,
5.53724,
-4.9829
],
[
-2.3361,
8.70806,
-5.8866
],
[
-3.69385,
8.79797,
-6.08558
],
[
-4.38674,
7.68604,
-5.82632
],
[
-4.43888,
4.72962,
-5.04981
],
[
-0.317599,
5.19867,
-4.01281
],
[
-1.80422,
9.5015,
-6.16202
],
[
-4.00683,
9.84232,
-6.44161
],
[
-5.36056,
4.9387,
-4.63809
],
[
-4.14596,
3.75574,
-4.74697
],
[
-1.82999,
1.82616,
-4.09695
],
[
-0.571856,
1.19256,
-3.96032
],
[
-0.710469,
-0.133945,
-3.51873
],
[
-1.95171,
-0.749476,
-3.26705
],
[
-3.13402,
-0.0583489,
-3.31545
],
[
-3.07634,
1.30725,
-3.88593
],
[
-4.0717,
1.94116,
-4.19944
],
[
0.480689,
1.7322,
-4.27883
],
[
-4.5221,
-0.457535,
-2.9295
],
[
-1.79628,
2.70133,
-4.55693
],
[
0.101057,
-0.653372,
-3.7711
],
[
-1.95424,
-1.84837,
-2.99571
],
[
-4.90892,
0.42538,
-2.41628
],
[
-4.38844,
-1.37376,
-2.31734
],
[
-5.27423,
-0.575569,
-3.7737
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_9485"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4936593132976973835883581
|
4936593132976973835883581469018417349601320691830351039262933562744694355823063997577218022500932883200166533900187488128265865017281368129267825538303518
| 2025-04-16T16:10:41
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.242591
|
[
[
1.6822800559507838,
0.20278919640385115,
-1.414341930769798
],
[
1.1267381844698938,
-0.801607142654416,
2.044231558388255
],
[
-2.3167532693515334,
0.5559364848263852,
-0.7449562773186809
],
[
0.7973878153448883,
-0.3503056386939281,
-0.573464255623005
],
[
1.8344056688444548,
0.4361474842113865,
-0.20926345711620972
],
[
0.9373888247879535,
-0.9554369648313805,
-1.3176269698403054
],
[
1.4195542960586496,
0.5477059779060526,
1.8158501687853907
],
[
-2.6552187731164434,
-0.4978372584203704,
0.9661175436220965
],
[
-0.05083183623331438,
-0.5164144405313846,
-3.0243080070559523
],
[
-1.575951273186529,
0.2638389164392623,
1.3571273320833555
],
[
-0.9784416219506451,
-0.05149747522818848,
-1.1485806836046226
],
[
-1.6781214383867167,
0.3500445867884466,
0.5593926039072625
],
[
1.3064607130859023,
0.39025048300195964,
0.3807147165542191
],
[
0.6176652867288797,
-0.08459642845343326,
1.1139457738192187
],
[
-0.39548930039419034,
0.34422815953226005,
0.22644735056889784
],
[
-0.3642862257914794,
0.22629427528212873,
-0.573238762282722
],
[
0.43780399298038913,
-0.18178665996167684,
0.9273110070414556
],
[
-0.9284861742571617,
0.5633127188998761,
-0.4724085478930626
],
[
-0.31479867677908346,
-0.3933995842272207,
2.7353990012286404
],
[
1.769229420681863,
-1.2353869467928302,
-1.617546121647978
],
[
0.004745550710361419,
0.19904557331411293,
0.053366468106304056
],
[
-0.7159023277052836,
0.5686248216276988,
0.764764999980472
],
[
0.635531297535924,
-0.2338721524387574,
-2.331228207233551
],
[
0.4179020374952119,
0.5829479851460647,
-0.7874834540139928
],
[
-0.9696690637315551,
0.29654195539589473,
-0.11819970620704198
],
[
0.9002344605659252,
-0.18177061524323362,
0.5547352991483387
],
[
0.4858080559983458,
-0.14905456705543108,
-0.7656756461623845
],
[
0.22107453809561428,
-0.49911649948543796,
0.3966601311995063
],
[
0.00680113932756124,
1.368484390894921,
0.4663592553989298
],
[
-1.5618709486500066,
-0.6485708835788325,
0.7630087537724981
],
[
-0.8521003052362668,
-1.6382915089540218,
0.025472161359416257
],
[
0.0659949624442348,
1.2249752254462978,
-0.940853616689611
],
[
1.2716089827809958,
-0.33906306111666035,
1.320246161715901
],
[
-1.6564654048987604,
0.34282619805315384,
0.13468370302277446
],
[
-1.743271668086968,
-0.5602035126502036,
0.8668787918455889
],
[
2.955948833667058,
0.48322355540587053,
-2.363005422571906
],
[
-0.48677941192571916,
-2.3064889859582625,
-1.8253295618980605
],
[
2.2693302853258444,
2.8382066187561663,
-0.6055233376367135
],
[
0.058154298817968554,
-0.28847276294207225,
1.6614219219745983
],
[
-1.4301394738207842,
0.7641665753466438,
3.2025171284458303
],
[
-0.5472116271215858,
-0.5387989909648708,
-0.29123852548885215
],
[
0.2997261815453153,
0.5274375957429154,
0.8116285870658431
],
[
-1.3597638696005117,
-0.7774706824233457,
0.1216458515440221
],
[
-0.4423485510691713,
-0.3107536731672361,
-0.9366472986112533
],
[
1.4153349687491217,
0.6957597014434579,
-1.4093290403588896
],
[
0.058048490404451106,
0.33570624583371544,
0.08635050645621227
],
[
-0.7821930333381204,
1.4502127175163688,
1.1389234976659606
],
[
0.6749882956750738,
0.5050053447951385,
1.5163169575024333
],
[
-2.702052005329084,
-3.107241855765837,
-3.5298510667394583
],
[
1.3695901755443862,
1.3638184133152171,
3.6282789097730253
],
[
1.9470265830846856,
0.24874517279458286,
-1.4963954881705008
],
[
-0.9529478652674863,
-0.5608106101048119,
0.5941792880563184
],
[
1.24999197698655,
-0.5203258827032181,
-0.7151824835805337
],
[
-0.5263014562207198,
-1.1644345999906793,
-0.11694995273262687
],
[
-0.818931102162703,
-0.6951395947576795,
0.04688787098355543
],
[
-1.110216460883768,
-0.9404113028298248,
-1.6709793704742892
],
[
1.6711701725314516,
1.1887184981750116,
0.6495986128412765
],
[
-0.1364911188733512,
-0.7468426158383569,
-0.3850042937120659
],
[
1.0117018896424002,
0.5248617679712201,
0.43709715808680955
],
[
-0.866588252349455,
1.8855406201640343,
0.017051069202440556
]
] |
[] | null | null | null | null | null | null | 5.423641
| 1.839312
| null |
CO_9359095927755793481072930
|
9359095927755793481072930741757043892227795289735719312065136766426192506259657094727875101846822861875377200520610625474082688933638472991655680453949046
|
12881862941336977063905415879073286516179706808329368472807040058696517697028070721083364718220243598584260881641535671774749467398392196220792680608811481
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.55551,
0.392589,
-7.85575
],
[
-6.92702,
0.931739,
-6.70804
],
[
-8.1388,
1.25863,
-6.31326
],
[
-9.03219,
1.08025,
-7.34929
],
[
-8.6998,
0.657409,
-8.64651
],
[
-7.34557,
0.398463,
-8.94285
],
[
-10.4085,
1.22196,
-7.46628
],
[
-10.7814,
0.936904,
-8.75417
],
[
-9.76236,
0.599018,
-9.4444
],
[
-6.78544,
0.110181,
-10.2248
],
[
-6.12165,
0.980243,
-5.88949
],
[
-10.8269,
1.2201,
-6.56705
],
[
-11.865,
0.831518,
-9.06371
],
[
-7.45038,
0.0706649,
-11.0294
],
[
-5.94392,
-0.501641,
-10.2852
],
[
-4.26811,
-1.36631,
-7.81245
],
[
-3.72401,
-1.59929,
-6.57424
],
[
-2.47309,
-2.20961,
-6.71268
],
[
-1.81765,
-2.40817,
-7.9288
],
[
-2.4173,
-2.18937,
-9.10132
],
[
-3.77914,
-1.76375,
-9.09972
],
[
-4.42695,
-1.7285,
-10.1537
],
[
-4.20679,
-1.33678,
-5.43333
],
[
-1.7364,
-2.6338,
-10.4227
],
[
-5.06183,
-0.71375,
-7.81658
],
[
-2.19767,
-2.64491,
-5.85777
],
[
-0.849119,
-2.82424,
-7.69164
],
[
-2.29772,
-2.12714,
-11.2478
],
[
-1.77996,
-3.76248,
-10.6265
],
[
-0.643606,
-2.26726,
-10.5879
],
[
2.03002,
2.11938,
-2.17749
],
[
2.67026,
1.71515,
-3.27965
],
[
3.56255,
2.39378,
-4.02735
],
[
4.04071,
3.43772,
-3.29825
],
[
3.41768,
3.98778,
-2.15046
],
[
2.29932,
3.23363,
-1.51611
],
[
5.01965,
4.36674,
-3.61283
],
[
4.90604,
5.36074,
-2.71182
],
[
3.9269,
5.23047,
-1.87834
],
[
1.68175,
3.49352,
-0.387219
],
[
2.39938,
0.755021,
-3.67088
],
[
5.41296,
4.30114,
-4.56402
],
[
5.70743,
6.17173,
-2.72703
],
[
2.11885,
4.14455,
0.291819
],
[
0.843854,
2.94868,
0.0132609
],
[
-0.693902,
1.08823,
-2.28596
],
[
-1.07192,
0.470484,
-3.48236
],
[
-2.43519,
0.258814,
-3.54286
],
[
-3.31678,
0.510819,
-2.52672
],
[
-2.98088,
1.07783,
-1.41133
],
[
-1.6098,
1.58343,
-1.29051
],
[
-1.12857,
2.4269,
-0.518665
],
[
-0.37843,
0.26929,
-4.45283
],
[
-3.85524,
1.24681,
-0.214485
],
[
0.30038,
1.51583,
-2.23385
],
[
-2.72254,
-0.064027,
-4.4166
],
[
-4.35407,
0.0153674,
-2.76349
],
[
-3.32942,
1.09158,
0.749139
],
[
-4.82594,
0.673665,
-0.339713
],
[
-4.04928,
2.27318,
-0.119472
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_18839"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4936850856245616307632212
|
4936850856245616307632212263236313923582763350179414001657733897642393414302451857769287804801029577519071954160603116703829424509138675801999468859725606
| 2025-04-17T18:37:27
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.157117
|
[
[
-1.513428908182654,
-0.9339240328862961,
-2.217354070390593
],
[
0.6963494532565061,
-2.251832869401955,
3.9350929541008925
],
[
0.3376025580972884,
1.7806645348804495,
-1.106495820769097
],
[
-0.9757226926360778,
-1.5401585418269792,
-1.8864382571147764
],
[
-0.5311322173952459,
0.1159131170083637,
2.525425673731578
],
[
3.011324794348115,
2.083285270361129,
1.6281226265893327
],
[
0.9613431557826412,
2.033707090371581,
0.23633349897615505
],
[
0.253214277342578,
0.9077277777199477,
2.12356618647439
],
[
-1.129248966085738,
-1.0825805174679197,
-1.7038883889244492
],
[
-0.26738610013833086,
1.0471823994538654,
-1.6277323496542275
],
[
-1.1631770409775621,
-0.05192634621576535,
-1.2789245071090256
],
[
0.7071731335900941,
0.07531174016727728,
-0.41501398817543234
],
[
-0.1384568137031651,
-0.5804155214782701,
-0.9249823546619937
],
[
0.8654521128272593,
0.4552493719795978,
0.7131053430036953
],
[
-1.382226475421019,
-2.5201916263907758,
0.1639843943873663
],
[
0.5715475622305988,
1.5124748978968408,
1.9047162269088767
],
[
-0.07436813726640036,
-1.0171310754507543,
-4.2731898629826475
],
[
2.189037310543506,
2.8990161016559686,
1.8381826822941962
],
[
1.0814530507665043,
-0.749418443610052,
-1.9060821961817451
],
[
1.8637544943643762,
1.6167091944426968,
1.3953614624925084
],
[
-3.850051609941439,
-3.0043822013136303,
-1.071422933534297
],
[
1.099635619532023,
1.1311136225534637,
-0.9422282587832598
],
[
-1.8825615062260634,
-1.4030369088829135,
4.395689120091433
],
[
1.1905788182323473,
-0.16155687185101109,
-1.2499442764722593
],
[
0.35025446905132546,
-0.4369453837231574,
-0.9602156890812258
],
[
0.0943268997276874,
0.11075539049042714,
-0.1767451492421939
],
[
-0.8601747013825571,
-0.5497917913036712,
0.2567488854515153
],
[
-0.17632451743435812,
0.19829103790624264,
0.7610617055073613
],
[
-1.933184761119616,
0.16337512872756296,
-0.18597563239847417
],
[
0.6822431102576432,
0.24329950862674635,
0.21599053055430875
],
[
-0.45050533901287293,
1.0142430261309747,
-1.9979880779886625
],
[
1.0696666873263232,
-1.0482708384617703,
1.4094157685666908
],
[
0.07646435804895503,
-1.6274027824645827,
-0.5272337844545826
],
[
-1.3460911676406546,
1.3619190655643711,
-0.8369879150269101
],
[
0.8235016787138255,
0.7741750105269009,
0.44669363428001074
],
[
-0.3254016338238175,
-0.03448699482699888,
-0.2535399417628714
],
[
0.32050018915993345,
-2.5147017308369612,
-0.6615063957723794
],
[
0.7134565922452901,
0.7720284873838213,
0.0028848100212181343
],
[
-0.40169687186756026,
0.4222731391683917,
2.0623404081771426
],
[
0.024998885529445184,
1.660671722977118,
-0.7554850817457451
],
[
-0.15541217832829704,
0.8751179715867017,
0.4015403274524791
],
[
-0.36474415072866967,
0.21489471964874077,
-0.2511449423044417
],
[
0.3667952728431678,
0.14384957366424286,
0.5830867502785467
],
[
-0.4542693432314444,
-1.1080352464575678,
-0.3898988001193258
],
[
0.10994664995268107,
-0.7511486713556856,
0.5172990682509567
],
[
1.0395589899881412,
3.0857072417688025,
0.5309370789276933
],
[
2.205281503864668,
-1.348020870264231,
1.513016949195598
],
[
-2.4755959819394064,
-1.1247217536385161,
-2.6585404634752288
],
[
-0.6895933258687936,
-2.138669903862967,
1.726459405004708
],
[
0.8207177032434075,
0.12294764194311793,
1.4715261745835102
],
[
-0.18342408852496328,
0.030890592870003186,
0.3856079220383621
],
[
-0.25613875250963397,
-0.050200454880521744,
-0.6648541045935052
],
[
-1.7508300313968415,
-0.7354465293332809,
-1.7765579542410634
],
[
-0.5411623346274531,
1.0492248487475835,
-1.523814611066846
],
[
-0.8174133585261822,
-0.050023095695568315,
0.1866395368291922
],
[
1.420022628380776,
0.4722394278878502,
0.45328931448329096
],
[
0.2787427253088572,
-0.05767252362363296,
-0.3007673536799685
],
[
0.48060436353027464,
0.2291589079858019,
0.9513650754751147
],
[
1.0847053585590487,
-0.6073923305148292,
-0.3645706943130673
],
[
-0.7005254164621332,
0.8760676454621247,
0.15403233254218016
]
] |
[] | null | null | null | null | null | null | 4.999716
| 1.988699
| null |
CO_1236752140304731357981794
|
12367521403047313579817946406368364568929747294069788156080815877886761618357168784400947628138371924943918670020296997256077712738778433390115523921428000
|
3803555773167682571369604757916364956578905170735677951612316228806691385008805708713236673553848988695449298760016443224794791769800832569327398756664094
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.82928,
-2.87864,
-7.0713
],
[
-5.87647,
-3.5893,
-6.00527
],
[
-6.48416,
-4.85797,
-5.73903
],
[
-6.88521,
-5.34046,
-6.89875
],
[
-6.63834,
-4.81123,
-8.25167
],
[
-6.36782,
-3.45147,
-8.28903
],
[
-7.55946,
-6.62036,
-7.20889
],
[
-7.52032,
-6.72786,
-8.61813
],
[
-6.93373,
-5.71061,
-9.20099
],
[
-6.21715,
-2.59317,
-9.31092
],
[
-5.23322,
-3.25852,
-5.10419
],
[
-8.2543,
-7.04705,
-6.57717
],
[
-7.94559,
-7.62049,
-9.00673
],
[
-6.69329,
-2.87098,
-10.1945
],
[
-5.5232,
-1.71369,
-9.28181
],
[
-3.68725,
-1.26632,
-6.94058
],
[
-3.30178,
-0.865012,
-5.66665
],
[
-2.2929,
-0.00267111,
-5.68912
],
[
-1.72779,
0.566747,
-6.77934
],
[
-2.01517,
0.0506255,
-8.04205
],
[
-3.07538,
-0.843402,
-8.09705
],
[
-3.63946,
-1.37326,
-9.10088
],
[
-3.76012,
-1.34881,
-4.70134
],
[
-1.24776,
0.415867,
-9.25563
],
[
-4.63646,
-1.73229,
-6.91241
],
[
-2.00105,
0.303011,
-4.75356
],
[
-0.880881,
1.29057,
-6.66464
],
[
-1.20916,
-0.421003,
-10.0051
],
[
-0.123592,
0.651606,
-9.05952
],
[
-1.81675,
1.17587,
-9.83329
],
[
-0.843089,
4.80625,
-3.69952
],
[
-1.18556,
4.16316,
-4.87865
],
[
-1.57682,
4.68852,
-6.01107
],
[
-1.70784,
5.98145,
-5.93566
],
[
-1.51053,
6.83432,
-4.87126
],
[
-0.934751,
6.18448,
-3.68761
],
[
-2.30042,
6.75387,
-6.92728
],
[
-2.4453,
7.99785,
-6.47842
],
[
-1.87453,
8.13409,
-5.30404
],
[
-0.545449,
6.79701,
-2.53228
],
[
-1.04493,
3.05042,
-4.88804
],
[
-2.49492,
6.32905,
-7.82346
],
[
-2.93837,
8.73371,
-7.12887
],
[
-0.400096,
7.83032,
-2.50711
],
[
0.120069,
6.31915,
-1.94357
],
[
0.23474,
3.08196,
-1.91624
],
[
-0.0103494,
1.81238,
-2.17365
],
[
0.824719,
0.946059,
-1.4037
],
[
1.71707,
1.3978,
-0.527791
],
[
1.70597,
2.64888,
-0.0739677
],
[
0.996397,
3.63268,
-0.838376
],
[
1.01104,
4.84352,
-0.579746
],
[
-0.760452,
1.34454,
-2.98533
],
[
2.32845,
2.8238,
1.31162
],
[
-0.0543745,
3.81247,
-2.62724
],
[
0.383416,
0.00507738,
-1.51073
],
[
2.16927,
0.623733,
0.0980981
],
[
2.94223,
3.71152,
1.20133
],
[
2.81184,
1.93788,
1.67199
],
[
1.57598,
2.89787,
2.08559
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_12374"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4937434876446451961343757
|
4937434876446451961343757369532032767325094308735213175643923995527825938921600227088704142945448837451339017133379994558095023355644361246077840266229610
| 2025-04-16T17:35:02
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.21471
|
[
[
-0.16206726735392107,
-0.6816273399822547,
0.11049780771325762
],
[
-0.7473803307267242,
1.0386223253438884,
-1.0065372248678395
],
[
-0.41164459730235625,
-0.4644295527753534,
0.6463593142799022
],
[
0.3234988169446595,
-0.8158392415545908,
0.2460505273782
],
[
-0.2861384732291034,
-1.2453390086380163,
1.410742710146049
],
[
1.6330921528963405,
0.002131081185680363,
-0.35895330829378447
],
[
-0.4823042364031779,
0.21273041722306218,
-0.25088215583480405
],
[
-0.9734027130773961,
0.5770201121428536,
1.1200471032380324
],
[
0.16605763219485367,
0.9847641082993516,
-1.142102086481874
],
[
-0.0684285559551361,
-0.41842197310098,
-0.19673686842244537
],
[
0.4144576267223878,
-0.26813933462308415,
0.5051788012107408
],
[
0.7132874722400777,
0.34477888365179754,
-0.655847380213352
],
[
0.2823701326001418,
-0.03983118699170799,
-0.28394121408446027
],
[
-0.4439747049654436,
0.31300036739032583,
0.16024640863113518
],
[
-0.22239454141834838,
0.34885597670053137,
0.06469143748098298
],
[
-1.0452787152926293,
1.2467613512459559,
-0.48844892992589195
],
[
1.0989461302800037,
2.211343805589971,
-1.1334422749329254
],
[
-0.6782362670572283,
-1.6496659134071476,
1.3129046189255307
],
[
0.7843395564811997,
-2.584708740174079,
1.3826254251769043
],
[
0.47050920014221653,
-1.0732312166669518,
0.7403076453805374
],
[
-1.0768564557530413,
0.5264662398155421,
0.46797673647442195
],
[
1.4716215756120918,
0.001704812044337532,
-0.014266313178152263
],
[
-1.174993759290474,
0.12849868088343286,
0.10663796882506581
],
[
0.6749362587503931,
0.29904319690888087,
-0.5209156345162662
],
[
0.53288412719283,
-1.311846534790356,
-0.27191894991905985
],
[
-0.7699253283446426,
-0.2552684349443491,
-0.3490918774257506
],
[
0.2608493951163554,
2.388308377197902,
-0.6970519517396957
],
[
0.10445328527055392,
0.05476019040566912,
-0.5379143632452986
],
[
0.45975056596447944,
-0.07615257014190976,
-0.18552898212829805
],
[
-0.888461106356914,
0.3106439619843676,
-0.11962334973809843
],
[
0.20467770312872197,
-1.4817167390001498,
1.8519507852826347
],
[
-0.2442465806559353,
-0.15648543989983674,
0.4071178184961734
],
[
-0.3120428879762007,
0.6074833951330204,
-0.22379606925641551
],
[
0.45588682430693656,
0.10852647554993664,
-0.04665674030976527
],
[
-0.1570756253539238,
0.52630579263111,
3.320272352587892
],
[
0.0836098950896948,
-0.7374716329854386,
-3.585422165888068
],
[
-0.15237712469629452,
0.33817322970462027,
-0.7625274122192014
],
[
0.28493945575625196,
-1.0356258657643576,
-1.2897481874426138
],
[
-0.1322817653077206,
2.5531873730487376,
2.046178606653392
],
[
-0.3161078390758424,
-1.121638565851184,
0.6406742802585345
],
[
0.17128430763799216,
1.2194332929678018,
-0.09118473675905041
],
[
-0.029493271350014373,
-1.5588181157354049,
-0.3182543622189217
],
[
-0.009020947806232606,
-0.23170568180788376,
-1.2056868720313139
],
[
0.21424902814166094,
0.8448498270640876,
-1.1065305120522173
],
[
0.13269545885893225,
0.29542793156668845,
0.6735442710151841
],
[
-0.09571064828315531,
0.9799203378936553,
-2.3499051267835367
],
[
0.9332735713277872,
-2.4443174537959083,
0.6846931821280267
],
[
-0.30949958328243093,
0.07401255161441549,
-3.999159081203629
],
[
0.7473586486747739,
-2.295491849209072,
3.8856752212957764
],
[
-0.8852348170267101,
2.9694740976736527,
0.3515857470410737
],
[
0.20505280262746212,
-1.3492263923526673,
-0.19377119735668377
],
[
-0.2508257824997333,
1.2865218981124096,
-0.019100370024574796
],
[
-0.29918066111824576,
1.718341644754517,
1.3256753475242553
],
[
0.5990404041035748,
-1.3362431796448297,
2.0292015599763094
],
[
-0.13101856896109634,
-1.004971780717028,
1.8054904843635389
],
[
-0.2971425482349179,
-0.4948668173031798,
0.7382955509595499
],
[
-0.06426646926275717,
1.1765765490828455,
-1.9253922316486793
],
[
0.6526818006286087,
-0.9380002586529519,
-0.5706282432279062
],
[
-0.030399884670264075,
1.251678840628283,
-1.2239344869526836
],
[
-0.9283907732285803,
0.1317093591362328,
-0.9097095172682049
]
] |
[] | null | null | null | null | null | null | 4.574527
| 1.601788
| null |
CO_2354757299720343255060262
|
2354757299720343255060262023083755727933655331615131013039301811427600980574177202142367923582130318941609854021800915977718329621175839806360931279305781
|
9861312568055511032345797748993517733368455578900725178348678698809229664526480272367613236781552556545897151073370750035563041988678293363398052847097726
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.156638,
-1.609,
-6.14518
],
[
0.896789,
-1.75342,
-6.97094
],
[
1.38975,
-0.821671,
-7.82821
],
[
0.647157,
0.294465,
-7.76272
],
[
-0.533445,
0.535794,
-7.04952
],
[
-0.942204,
-0.502283,
-6.14865
],
[
0.909339,
1.46585,
-8.39751
],
[
-0.1232,
2.31318,
-8.1102
],
[
-0.984236,
1.79847,
-7.22408
],
[
-1.90545,
-0.449159,
-5.21614
],
[
1.28238,
-2.75418,
-7.11265
],
[
1.57917,
1.52326,
-9.12863
],
[
-0.209528,
3.34585,
-8.43078
],
[
-2.56557,
0.305689,
-5.25561
],
[
-2.20132,
-1.3656,
-4.8586
],
[
-0.727157,
-3.96895,
-4.00863
],
[
0.336018,
-4.794,
-3.59796
],
[
-0.0529214,
-5.66793,
-2.66199
],
[
-1.38393,
-5.86785,
-2.27369
],
[
-2.42093,
-5.07312,
-2.62442
],
[
-2.10512,
-4.09634,
-3.66551
],
[
-3.02132,
-3.41285,
-4.16974
],
[
1.51867,
-4.6905,
-3.95505
],
[
-3.79483,
-5.2864,
-1.98151
],
[
-0.569586,
-3.04033,
-4.50287
],
[
0.750896,
-6.08378,
-2.16777
],
[
-1.53071,
-6.9023,
-1.70688
],
[
-3.98212,
-4.59986,
-1.1291
],
[
-3.98527,
-6.29425,
-1.58603
],
[
-4.48504,
-5.11621,
-2.79129
],
[
-4.56466,
3.90673,
-6.2485
],
[
-4.51969,
2.56263,
-6.525
],
[
-4.38718,
2.00467,
-7.71349
],
[
-4.36566,
2.96619,
-8.65256
],
[
-4.32945,
4.37714,
-8.56898
],
[
-4.41411,
4.86805,
-7.13494
],
[
-4.3525,
2.74563,
-9.98764
],
[
-4.35558,
3.95154,
-10.6082
],
[
-4.30978,
4.94113,
-9.81624
],
[
-4.42873,
6.13953,
-6.69751
],
[
-4.63999,
1.80163,
-5.71292
],
[
-4.30196,
1.90633,
-10.4957
],
[
-4.36663,
4.07939,
-11.6569
],
[
-4.2436,
6.95623,
-7.20946
],
[
-4.66608,
6.23404,
-5.72572
],
[
-4.26602,
3.97757,
-3.3548
],
[
-4.20711,
2.73659,
-2.86341
],
[
-4.22501,
2.6983,
-1.36365
],
[
-4.84129,
3.74034,
-0.746021
],
[
-4.86305,
4.9663,
-1.2497
],
[
-4.47114,
5.17014,
-2.63638
],
[
-4.32542,
6.20392,
-3.26423
],
[
-4.06496,
1.67325,
-3.52138
],
[
-5.22101,
6.24793,
-0.469388
],
[
-4.26325,
4.16276,
-4.49497
],
[
-4.28891,
1.73172,
-1.11084
],
[
-5.03257,
3.43004,
0.373831
],
[
-5.7855,
6.14075,
0.507212
],
[
-5.96576,
6.81532,
-0.967178
],
[
-4.26986,
6.74958,
-0.119464
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_1172"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4937232455495826624825059
|
4937232455495826624825059975985281102726121763297103943761385043052343945726349469308750216067050201731498297409607021306006354014707205614175302298228464
| 2025-04-16T17:07:03
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,081.294157
|
[
[
1.4118398219747341,
-1.2781656352907653,
-2.464780974426598
],
[
-1.8891875413020742,
3.295528794902213,
-0.041382277624128314
],
[
-0.2315708194447529,
-1.4443195357962784,
2.4052247141295235
],
[
1.6688241745104295,
-1.1063830740989553,
0.6446204137134884
],
[
-1.803079440186666,
3.5305882565057685,
-0.7472936025189231
],
[
0.5385388063414672,
-3.154664839791526,
-0.8946838552666494
],
[
-0.14741323572279363,
0.7221727771293094,
1.1329956246627495
],
[
-1.6346098965328615,
2.2925907906581227,
-0.9137944158556407
],
[
0.7074766823173985,
0.019681015375803735,
0.21661584093255531
],
[
0.46189275269716873,
-1.224268390552718,
0.5457155655370154
],
[
0.8623298973464166,
-1.0365885488709505,
0.3616097932987348
],
[
0.1570608815585976,
-0.5178714744224444,
-0.7439805849809178
],
[
0.5947300121758559,
-2.164597301585132,
0.9622191106814332
],
[
-0.5471509173761251,
2.4341485714312197,
-1.0770646034517641
],
[
0.02279373411789222,
-0.43568348829965015,
0.6863800457697598
],
[
1.49048496080885,
-3.169842276156733,
-1.493065124990935
],
[
-2.2974258882430387,
2.534944094537758,
-0.8624122891438278
],
[
2.2475224774742357,
-1.323468114635715,
1.098612226679969
],
[
0.580562959431532,
-0.9432169603521933,
1.3962113989289604
],
[
0.0996121167110917,
-0.12850908826836901,
-0.11335203303199466
],
[
1.5230644120693657,
-1.0065458976886197,
-0.833770298517486
],
[
-2.7433779963463496,
2.494793270736199,
-0.06018634072675035
],
[
-0.4947193793499178,
1.0615012265618413,
1.2449010311886202
],
[
0.6758859326258161,
1.1404715961752117,
-0.9482732148670023
],
[
-0.17750488834253228,
-0.35016643992040725,
-0.11993643856826074
],
[
-0.7348220862371123,
1.1188242355080356,
-0.1618708279632514
],
[
0.05918029351625659,
-0.39847535258878514,
-0.1594211897339069
],
[
0.18034740535321614,
-0.5272641393273131,
0.3861612480041337
],
[
-0.7516733770128828,
-0.19122572445771896,
0.5931689044354346
],
[
0.232820139278129,
-0.3117367374026625,
-0.24455446579362955
],
[
-0.03843221763577095,
0.4054994701386032,
-0.6720655550721738
],
[
1.2900040356556273,
-0.09096748259850844,
1.2146025317932758
],
[
-1.001684781641363,
-0.01884725375010703,
-1.145245984014667
],
[
-0.5450607675681164,
0.11339713170005128,
-1.6644357271956896
],
[
0.12746574792852075,
-1.0247458120956985,
0.63888334276744
],
[
0.6126133686244606,
0.7675663210924504,
-1.719599203767634
],
[
-0.8154229461571448,
-1.917478282686821,
0.4445254290849811
],
[
1.013358398411403,
2.4004806811627986,
-1.5394083428294991
],
[
-0.26053543900411513,
-0.7445573275627955,
2.4178566775957666
],
[
-0.9376099817178465,
-2.0772142958150464,
-1.7028389776100548
],
[
-0.6743551797581252,
-0.328650906129089,
0.44732675019695944
],
[
0.5378406442686677,
0.8629630132633654,
-0.14519602909035628
],
[
0.5492280579529635,
0.44210137567693797,
1.4436864198793298
],
[
-0.354237895635634,
1.0233798428228298,
0.9442707080769777
],
[
0.8458255194018509,
0.20531602273813873,
1.2352351724291781
],
[
0.718929142157545,
-1.3491223185033059,
1.5251025249526935
],
[
0.20078664208572178,
1.0867434714423767,
0.35413902547874054
],
[
-1.5951095342898112,
-1.948526981079646,
0.5109895911334204
],
[
1.717027712406329,
0.19610678799276973,
0.4115921267366366
],
[
-1.292337024445479,
0.6423134433859767,
-0.8995536441346859
],
[
-0.5291808327197193,
0.6741036679555017,
-0.2427904140469534
],
[
1.0082891346654235,
0.31550767987785816,
-0.3152596372035467
],
[
-0.22403847459721987,
-0.5594186223696028,
-0.28091656783739394
],
[
-0.37638394349766696,
-0.9798249368650741,
2.1040480033087334
],
[
-0.2550164895006866,
0.3547131662143845,
-0.3380583148292836
],
[
0.8683444985574289,
1.1194703606561542,
-0.27101480835273245
],
[
-0.9194490950042781,
0.367542436353375,
-0.9933632101028392
],
[
-0.6772865931818053,
-0.269591164821676,
0.29610874799792775
],
[
0.925645825451673,
-0.19435270998999074,
-1.5335281703405785
],
[
0.01835181886304275,
0.5938497208666739,
-0.3197244053411519
]
] |
[] | null | null | null | null | null | null | 4.034179
| 1.775394
| null |
CO_9031294125882012014123918
|
903129412588201201412391855616570432099959518962968370406557583608949487636933804930729100284622869505505087739530476004639046127067026467610845864086616
|
11479832052947474241384282067969625168754043042787115381870872776561818054149748064196921197108133805027156070098479120764170766515464136592775709137286809
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.535345,
-1.46851,
-4.64213
],
[
-0.861957,
-1.09311,
-3.44433
],
[
-0.7393,
-1.74451,
-2.34755
],
[
-0.29058,
-3.00114,
-2.52124
],
[
0.24346,
-3.61648,
-3.66746
],
[
0.0529521,
-2.66779,
-4.79057
],
[
-0.0533958,
-3.96979,
-1.56109
],
[
0.554702,
-5.0641,
-2.16962
],
[
0.643409,
-4.90085,
-3.48729
],
[
0.388887,
-3.22343,
-5.98685
],
[
-1.41393,
-0.0889153,
-3.45435
],
[
-0.206953,
-3.77581,
-0.554803
],
[
0.515691,
-5.94857,
-1.64473
],
[
0.657765,
-4.26861,
-5.82236
],
[
0.0996393,
-2.79764,
-6.90487
],
[
-1.71536,
-0.230135,
-6.80541
],
[
-2.46124,
0.773519,
-6.46013
],
[
-3.51459,
1.17021,
-7.40758
],
[
-3.60002,
0.608403,
-8.64859
],
[
-2.90046,
-0.570604,
-8.89236
],
[
-1.8608,
-1.05946,
-7.92509
],
[
-1.01189,
-2.03287,
-8.08576
],
[
-2.23462,
1.41088,
-5.45722
],
[
-3.17843,
-1.23376,
-10.213
],
[
-1.03065,
-0.524877,
-6.04943
],
[
-3.96069,
1.99139,
-7.08119
],
[
-4.28432,
1.12567,
-9.32456
],
[
-3.75959,
-2.15149,
-10.2131
],
[
-2.25237,
-1.33719,
-10.8523
],
[
-3.84055,
-0.504837,
-10.7245
],
[
-5.12474,
4.18535,
-5.42719
],
[
-4.74467,
5.11416,
-6.35659
],
[
-4.95777,
5.13897,
-7.64948
],
[
-5.79353,
4.15742,
-8.03322
],
[
-6.29331,
3.12341,
-7.2537
],
[
-5.87794,
3.1404,
-5.84512
],
[
-6.24045,
3.85933,
-9.3404
],
[
-6.94937,
2.59526,
-9.26516
],
[
-6.93679,
2.1528,
-8.06751
],
[
-6.06287,
2.10359,
-5.01554
],
[
-3.97069,
5.85703,
-6.05803
],
[
-6.36082,
4.39787,
-10.177
],
[
-7.39532,
2.15391,
-10.2171
],
[
-6.1331,
1.20586,
-5.56472
],
[
-5.42758,
2.01849,
-4.25615
],
[
-2.42013,
3.76572,
-3.51383
],
[
-1.32179,
4.60974,
-3.48191
],
[
-0.371253,
4.29174,
-2.48942
],
[
-0.527945,
3.23599,
-1.59629
],
[
-1.54583,
2.36689,
-1.64704
],
[
-2.64644,
2.65626,
-2.60666
],
[
-3.74797,
2.08212,
-2.60278
],
[
-1.1822,
5.63817,
-4.14066
],
[
-1.73251,
1.17719,
-0.822145
],
[
-3.17749,
3.9115,
-4.17233
],
[
0.430901,
4.84813,
-2.36494
],
[
0.304096,
3.08458,
-0.833566
],
[
-1.82754,
0.3298,
-1.50569
],
[
-2.6002,
1.25181,
-0.0488717
],
[
-0.86824,
0.868456,
-0.193592
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_5566"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4939076671980525406464247
|
493907667198052540646424727166296854094809342059774063837651065242600091834169995291292866702994937735873995023169940050306858657492127592891613633063181
| 2025-04-16T15:18:28
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.981466
|
[
[
0.5628183681154093,
-0.24424441245074027,
3.7524780397547137
],
[
-0.4514116487843954,
1.466513284172602,
0.24130866261667008
],
[
-0.13778900650309597,
0.06675990523704127,
0.2896071679001118
],
[
0.7643010040687357,
0.8776851265376167,
1.8563869331116656
],
[
1.3314080820599137,
4.131406588869267,
-2.7846909781324443
],
[
-0.10236356910358434,
-3.1981677088246006,
1.2909623823518304
],
[
-0.023454949974168464,
1.8425494475569864,
-1.464622609242536
],
[
1.2934471455053345,
-2.3471168149027286,
-0.7944650747419882
],
[
-1.9862841063458925,
-1.4297058327817784,
1.3518022201243627
],
[
-0.6728851366358951,
-1.3149470682192486,
-3.931779936562887
],
[
-0.13843729985640982,
-0.9172115072430074,
-1.949637102139501
],
[
-0.6318930492186643,
-1.2532052570855838,
0.6864884560295111
],
[
-0.3496408669811321,
0.45816777617210774,
-0.49065182640404215
],
[
-0.17899357802943966,
0.4857126549697645,
1.934880297582129
],
[
0.6123705296426173,
0.8939987024250199,
0.23413623983151197
],
[
-1.079085370693532,
1.598014929251151,
-1.7739127439031273
],
[
0.9739447643761536,
2.6159092129305557,
-0.8936474531834251
],
[
-0.35041968628718684,
-1.6911003146841643,
1.077415852693359
],
[
-0.14083880393042467,
1.8555023053920932,
-2.0018604924669856
],
[
0.990574898222031,
-0.7063839068991034,
1.1532726796466666
],
[
0.34298707887862506,
-1.0582315731277367,
0.21513278857915502
],
[
0.17066723643948672,
0.58990792382211,
0.4163513371397267
],
[
0.5655589794819268,
-1.9699922125104394,
2.2976036810690315
],
[
-0.36527232551417893,
0.726314049051816,
-0.9188506703704499
],
[
-0.6226348130358876,
-0.6197727821784484,
-0.7960348553031897
],
[
0.2037054799192707,
0.042477177883514385,
0.6614933865412093
],
[
-0.29212185228530724,
-1.094158733209378,
-0.04250683893058239
],
[
-0.5252607177271056,
0.11160359236272274,
0.9144578866453199
],
[
-0.42494046519931716,
0.1780768608729811,
-0.6428815131470746
],
[
0.4887264601908558,
-0.12679490524117856,
-0.062274755970602926
],
[
1.4868423760812,
-1.1519327288361385,
1.3888568469074196
],
[
-1.5132727974086118,
2.359293455278015,
0.8052410545612856
],
[
0.20130961317876295,
-0.8684659180483506,
-0.6743725253996854
],
[
0.696705038908491,
-0.05031059970442925,
-0.6844633523773535
],
[
0.6786612352754541,
-0.013850798334576779,
2.86329708927305
],
[
-1.7176131278089868,
1.4299920358675222,
-1.4910920582634581
],
[
0.19848444180963928,
-0.5576493669304586,
-0.8333279846576999
],
[
-0.9557838776625852,
1.1307276820287484,
-0.7552465791742917
],
[
1.2148930712894097,
-2.0719715756534645,
-0.9117216116891923
],
[
2.538690753114769,
-1.1780509286154657,
0.7313182666419444
],
[
0.4107916253786316,
-0.7044151765820164,
-0.36474458436970875
],
[
-0.7219039196851257,
0.35183899340785313,
0.5942356613913892
],
[
-0.6856081647203291,
0.429024930145714,
0.01887123409956406
],
[
-0.7125242640114273,
0.536041033956793,
0.022341706698832432
],
[
-1.424480458261757,
0.5337470728604516,
-0.6781148475663067
],
[
-0.5308199958471617,
-1.1296305702000633,
0.6815926486991342
],
[
0.812504541964635,
-0.04342481364605405,
-0.4264829263750613
],
[
-0.5011459395479857,
-0.4037163381862109,
-2.6270234327602777
],
[
-1.6651859261931699,
-2.0786930117580567,
2.144064398388201
],
[
1.173610444376045,
1.5971389743523587,
-0.026108659676469165
],
[
-0.6076915428317432,
-5.010115108258939,
-1.2296412030260016
],
[
0.12414839398012535,
3.775513051746709,
1.1909951136297927
],
[
0.07387682196920664,
0.7675706575028405,
0.7302428368652097
],
[
-1.3695424750300955,
-1.8760785726929246,
-0.00228434727450662
],
[
0.3240777277317324,
-0.08431326085496241,
-0.476241934677875
],
[
0.809499409564324,
1.738089657670847,
1.1761038803503292
],
[
0.31002081981131613,
0.5697999888434049,
-0.49572109015002147
],
[
1.6670809375336257,
2.5171344570657848,
0.3492280407119985
],
[
-0.5315918768965923,
-0.20789705420230206,
-0.37696545613097393
],
[
0.38918632789223906,
-0.27496311001288154,
-0.46879198162775315
]
] |
[] | null | null | null | null | null | null | 5.194474
| 1.952945
| null |
CO_8274518552888189261195790
|
8274518552888189261195790892940631420347245729451579573351067545285090553975595205393706790857201149720325734531359828989857545726521655046668419843841094
|
4051244947030362633026783126283012807331647147742671919054916030697952022730256204112770657911322207658201206563034320209772538605657417661068009958816063
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.54109,
-3.07244,
-6.66976
],
[
-5.50899,
-3.8903,
-5.52885
],
[
-5.8304,
-5.17376,
-5.43987
],
[
-6.17261,
-5.70828,
-6.6363
],
[
-6.10735,
-5.05278,
-7.81739
],
[
-5.81011,
-3.58527,
-7.84738
],
[
-6.59199,
-6.97288,
-6.9192
],
[
-6.84868,
-6.90483,
-8.29657
],
[
-6.35848,
-5.82265,
-8.91921
],
[
-5.80343,
-2.75168,
-8.85603
],
[
-5.28787,
-3.34481,
-4.51523
],
[
-6.99533,
-7.51238,
-6.20086
],
[
-7.01821,
-7.89837,
-8.72737
],
[
-5.79878,
-3.09851,
-9.86296
],
[
-5.55307,
-1.79315,
-8.69063
],
[
-3.42829,
-1.1575,
-6.45822
],
[
-2.54461,
-1.08477,
-5.46462
],
[
-1.70591,
0.0794223,
-5.55914
],
[
-2.05919,
1.12671,
-6.26434
],
[
-2.9721,
1.09209,
-7.31949
],
[
-3.71168,
-0.129152,
-7.48825
],
[
-4.48743,
-0.41436,
-8.41287
],
[
-2.48618,
-1.837,
-4.54564
],
[
-2.80219,
2.19811,
-8.28395
],
[
-4.1843,
-1.81164,
-6.25
],
[
-0.963227,
0.201978,
-4.88904
],
[
-1.4933,
2.08626,
-6.0976
],
[
-2.34966,
1.8838,
-9.27858
],
[
-2.06806,
2.86962,
-7.78902
],
[
-3.75977,
2.73419,
-8.49484
],
[
0.0790367,
5.176,
-4.67028
],
[
0.123699,
4.50982,
-5.8431
],
[
-0.83021,
4.67019,
-6.74479
],
[
-1.78386,
5.53527,
-6.36771
],
[
-1.8514,
6.387,
-5.28888
],
[
-0.879135,
5.99846,
-4.26851
],
[
-2.89342,
5.8132,
-7.09294
],
[
-3.56686,
6.76456,
-6.38563
],
[
-3.0143,
7.21413,
-5.26953
],
[
-0.932295,
6.4365,
-3.00196
],
[
1.01688,
3.95138,
-6.01556
],
[
-2.92616,
5.48325,
-8.06968
],
[
-4.46148,
7.13866,
-6.83584
],
[
-1.65575,
7.00824,
-2.63685
],
[
-0.146657,
6.10281,
-2.35385
],
[
0.488841,
3.32507,
-2.49053
],
[
0.276236,
1.99107,
-2.86229
],
[
0.584696,
1.05321,
-1.85846
],
[
0.861699,
1.48727,
-0.614425
],
[
0.589247,
2.72164,
-0.131835
],
[
0.544053,
3.83653,
-1.132
],
[
0.471442,
5.00263,
-0.979991
],
[
-0.0258823,
1.58371,
-3.99665
],
[
0.592828,
2.9789,
1.35144
],
[
0.290674,
4.05487,
-3.20577
],
[
0.349798,
0.0604917,
-2.19967
],
[
0.924566,
0.654968,
0.129665
],
[
1.22793,
3.71398,
1.67931
],
[
1.00542,
2.12236,
1.92236
],
[
-0.407704,
3.23626,
1.78201
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_11794"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4939230261580563009229811
|
4939230261580563009229811810819248770511206003548623066737028915907310432715897556968227117761970312966076211920594031705145898356589586305138909622727330
| 2025-04-16T21:51:00
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.779101
|
[
[
1.2605858275694648,
-0.41789032918715874,
1.4194372129781176
],
[
-0.8912320725961621,
0.63230934461611,
-2.1371825150991763
],
[
2.6087628086077377,
-1.8521199052878472,
0.20514516816877038
],
[
-3.0916567968239637,
2.071772100775522,
0.29052952239007745
],
[
2.020238199700057,
-1.0606512901253897,
-1.9846622888600103
],
[
-3.6722804660009567,
0.3208588102991914,
0.558338856182478
],
[
1.8033179427581194,
-0.48287230616427573,
0.08690383242198385
],
[
-2.132538219571423,
-0.32415404855459745,
-0.4796676988860219
],
[
0.792982022388588,
0.8655475138558407,
2.790072463426508
],
[
0.788662957640089,
-0.22249471249835873,
-0.14148579636062153
],
[
-0.26389919254368416,
0.2697672230835124,
-0.17434060968090598
],
[
0.29768936958510445,
-0.32412716281017906,
-0.2874714857830076
],
[
0.6497503872049286,
0.03197174670845277,
-0.583407644647411
],
[
-0.5085221736214767,
0.19680755191180332,
-0.13144136897412712
],
[
0.23401568762266836,
0.35623481262025625,
0.7749512279867213
],
[
-1.386172608875973,
0.1335965649379866,
0.48638479858022377
],
[
1.6285129035244381,
-0.5438032085549992,
2.9307369436592525
],
[
0.5575496294914873,
-0.897294374321465,
-3.166373147844686
],
[
-1.1474185256200868,
-0.2516015663185149,
-0.3588882621379337
],
[
2.2734802300691315,
0.502845812420889,
0.007131270250556456
],
[
-1.9576637977715006,
-0.7694830144848566,
-2.34062520854881
],
[
1.7389829582111993,
1.0437696444768887,
0.6819915984550197
],
[
-1.0168578815961806,
1.2548747750857567,
0.11481904066695173
],
[
0.5569902325511696,
-2.951790216102991,
0.636255478071064
],
[
0.11792607871142924,
-0.2441082491644924,
0.07923879341651499
],
[
-0.24959337466687845,
-0.18197876294195647,
0.4381422329908138
],
[
-0.5285910809066712,
0.11726607705006219,
0.27811134395606457
],
[
1.599784184690295,
1.7892332818112067,
0.46962023601225444
],
[
-0.9179963975236082,
-0.3961944007236139,
-0.4413294946275074
],
[
-1.349130991324086,
1.3349075652446916,
-0.49111148590538845
],
[
-1.1264346357425896,
0.4062032695449098,
-1.418509221154645
],
[
1.561623773257773,
0.07563740458757072,
0.36351304381893185
],
[
-2.2547946376983656,
-0.17082855090599694,
1.2797310794415768
],
[
0.1534798738584866,
-0.6964708727474277,
-1.1530775411791139
],
[
-0.970241469903043,
-0.4789565275820521,
-1.6025074504152523
],
[
1.7722258802613942,
0.3830559445238122,
2.8441301553489877
],
[
-0.9393272002323101,
-0.846423944035679,
2.087270431509594
],
[
4.017428378176948,
2.2536281433034397,
-0.3495224829774835
],
[
-2.229461328199639,
-0.933837304678495,
0.5785638742417147
],
[
0.4739436371711435,
0.15835053000860125,
0.4312707570867258
],
[
0.47806756345208995,
0.27445271450997155,
-0.01938444826922758
],
[
-0.15671440236843184,
-0.24374529161484443,
-0.13292355404544942
],
[
-0.7710137673525476,
-0.21045770453763207,
-0.9385770012348298
],
[
-1.0384011684139953,
-0.07759399295556549,
-1.8542100550958556
],
[
0.7061237222756998,
0.1928865696371117,
0.1922608256178261
],
[
-1.8911606080295509,
0.5573154633304241,
1.7048380627998723
],
[
-0.15020978678334287,
-2.6231770367442953,
0.25925663158008666
],
[
-1.7839645431872848,
0.9513000293192638,
0.9363047221904387
],
[
0.13098301039589785,
-0.6676987898093841,
-1.2653038420738494
],
[
1.0626763937775476,
0.7655325446195126,
0.8226170509942533
],
[
1.7343343262730557,
0.008105531572891084,
2.6543167997553114
],
[
-0.26045261356566496,
-0.18465346087054507,
-1.41812328062993
],
[
0.15061784300104744,
0.533257058486375,
-1.4577537351846819
],
[
-2.16595026162683,
0.09048093735274378,
-2.815986851917503
],
[
1.6328883416080078,
0.8282717301428908,
0.18468511666639248
],
[
0.08391127561180392,
-0.28417711480967955,
-0.43328371878979133
],
[
0.018967502410223377,
-0.2954118868482452,
-0.0005810443009848286
],
[
-0.17007661734436066,
-0.24097432537559654,
-0.11334856390368261
],
[
2.148079914409396,
0.4325669101523145,
0.7515562939323512
],
[
-0.03284141381217917,
0.042180784233353835,
0.3529833721097898
]
] |
[] | null | null | null | null | null | null | 4.619604
| 1.861043
| null |
CO_1141707719044662124035391
|
11417077190446621240353918744906233319980096628916426881057870094935701173895777678749364705479700339612558114765798735493916258377221598573728868843079936
|
8477776636210528932433658881199869132196044723311487714212827833367630677154346146966241069069030586872159063347455565834436235049939981772113904540485756
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.8184,
-1.41738,
-7.52684
],
[
-7.49606,
-0.996278,
-6.39149
],
[
-8.77253,
-0.467279,
-6.40648
],
[
-9.25815,
-0.710446,
-7.63016
],
[
-8.75516,
-1.1852,
-8.81057
],
[
-7.31395,
-1.53596,
-8.76655
],
[
-10.5948,
-0.310217,
-7.97589
],
[
-10.7144,
-0.617827,
-9.29854
],
[
-9.69603,
-1.19893,
-9.91987
],
[
-6.74976,
-2.00698,
-9.87943
],
[
-6.9164,
-1.08418,
-5.46257
],
[
-11.2558,
0.192358,
-7.37653
],
[
-11.7553,
-0.521468,
-9.65702
],
[
-7.34069,
-2.14066,
-10.6813
],
[
-5.80302,
-2.3832,
-9.98029
],
[
-4.03497,
-1.33135,
-7.28511
],
[
-3.4635,
-0.732144,
-6.23267
],
[
-2.39735,
0.145213,
-6.42486
],
[
-1.74988,
0.00505127,
-7.66369
],
[
-2.29364,
-0.755061,
-8.70034
],
[
-3.45835,
-1.5411,
-8.47836
],
[
-4.07959,
-2.31413,
-9.28668
],
[
-3.69197,
-1.15008,
-5.07492
],
[
-1.52762,
-1.01908,
-9.95963
],
[
-5.06502,
-1.58894,
-7.22364
],
[
-1.97373,
0.830286,
-5.75349
],
[
-0.764968,
0.478414,
-7.81095
],
[
-0.620571,
-0.537173,
-10.1487
],
[
-2.04536,
-0.877082,
-10.8894
],
[
-1.06947,
-2.10449,
-9.8808
],
[
1.92168,
2.79103,
-3.4175
],
[
2.43859,
3.19543,
-4.6075
],
[
3.67794,
3.78953,
-4.8266
],
[
4.25643,
4.08405,
-3.62288
],
[
3.83028,
3.70347,
-2.318
],
[
2.53619,
3.05469,
-2.29134
],
[
5.55496,
4.5811,
-3.47846
],
[
5.77783,
4.38497,
-2.10136
],
[
4.83748,
3.91296,
-1.39388
],
[
2.00407,
2.66573,
-1.07252
],
[
1.80489,
2.90618,
-5.45904
],
[
6.14444,
5.11109,
-4.1104
],
[
6.73514,
4.69685,
-1.59198
],
[
2.55103,
2.81342,
-0.169587
],
[
0.993788,
2.4501,
-1.00536
],
[
-1.30252,
2.40317,
-2.64882
],
[
-1.97184,
1.96667,
-3.72085
],
[
-3.05085,
1.17442,
-3.39903
],
[
-3.70563,
1.19007,
-2.14156
],
[
-3.12893,
1.71661,
-1.05763
],
[
-1.84934,
2.39445,
-1.35188
],
[
-1.17232,
2.82466,
-0.381202
],
[
-1.43489,
1.97653,
-4.82086
],
[
-3.5757,
1.6596,
0.445918
],
[
-0.351039,
2.58269,
-2.8763
],
[
-3.51608,
0.606431,
-4.10415
],
[
-4.67576,
0.699993,
-2.14217
],
[
-2.88173,
1.10293,
1.07996
],
[
-4.69101,
1.26371,
0.365847
],
[
-3.60958,
2.70205,
0.77029
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_18086"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_4939028603391633699327714
|
4939028603391633699327714843823816204197513037551959895728503060199011171260735490024556768783614534195977240582655894888683589107933198540497687366385773
| 2025-04-16T18:30:57
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.729235
|
[
[
-0.14860011124655287,
1.4203261771080802,
0.9638409281673154
],
[
1.320467318645794,
-1.5477776148823137,
-1.9299194440959013
],
[
0.7697648811602105,
2.6615976328002207,
1.7270621660489263
],
[
1.185956204756544,
1.9331283877845453,
-3.050669045817123
],
[
-0.15074403254339822,
-2.253190165854044,
1.6679135283285171
],
[
0.33215038931386687,
0.7992177805294932,
-0.1704248310986824
],
[
0.7512570816154372,
-2.795180754865998,
2.787735138226266
],
[
-1.3993336144098028,
1.8570417310805643,
-3.0217495249258177
],
[
1.2337261016134373,
-0.7308239158574776,
1.939836814657967
],
[
0.9549946509715943,
0.618281057004268,
-0.8378985612088223
],
[
-1.8321160441585036,
-0.6282808193637449,
-0.25621594061457703
],
[
-1.496716382539365,
1.1835408241692806,
-1.2941843352716444
],
[
-1.0709849560849012,
-0.9969407486746381,
0.27247487773106543
],
[
0.12270003290984555,
0.3237212747976695,
0.7903845125649425
],
[
-0.6031079570494504,
-1.8821061831351074,
0.3523745400910254
],
[
0.934067134429168,
1.714469230276194,
0.0012332317508289706
],
[
-0.015530506899166258,
-0.4928243680094619,
-0.3111899160524761
],
[
1.6986716872252077,
-1.9979317046535916,
2.3321778811089744
],
[
-0.2455349281828219,
0.9647298922972775,
-0.8652179466661962
],
[
-1.0419917162169645,
-0.5643621302142705,
-1.0316363682055028
],
[
-0.8876198427412426,
-0.2728109495362951,
-0.11077143520887035
],
[
0.6900096212662393,
0.38774143595027133,
-0.03143372827135811
],
[
0.11095659993252589,
0.3747920472434762,
0.3476227015855985
],
[
-1.5416546034115497,
0.7560141238133323,
1.8009459262747571
],
[
-0.2847772740076637,
-0.5208549247708053,
-0.056203781424519865
],
[
-1.1377786853229848,
0.1736996882252552,
-0.9454502117030739
],
[
0.29527051986952935,
0.7444532537134342,
-0.1941818554206224
],
[
0.6004584103011242,
-0.5534257032105409,
-0.13378129602060312
],
[
0.25612747784261986,
-0.8765099593219107,
-0.39896666788597884
],
[
0.6563807586913293,
0.16509538272929952,
-0.39558730326900565
],
[
-0.9239329433475995,
0.7786675316910021,
-1.0301619886728828
],
[
1.0280198019401934,
-0.597886918939819,
1.69884514364081
],
[
-1.4682218298662852,
1.379611619955813,
-2.2465901492403737
],
[
-0.4327763587741544,
0.7735852587138528,
2.142845867068594
],
[
1.2080111880003856,
-0.7346442934111198,
-3.2522600920302014
],
[
-1.734798322184792,
0.22224146613157925,
1.4983728913083678
],
[
0.3665554693485975,
-0.8898661033232934,
-1.4278411763140528
],
[
1.2092123736784322,
0.049068218127677254,
-2.233129931389629
],
[
-1.0735868023189368,
0.5409021500040495,
2.770103293580285
],
[
1.6558713166753223,
-1.041458337738987,
-0.31658918062913893
],
[
0.5927309269860386,
-0.5802507378834478,
0.7119345121983793
],
[
-0.12459417696822343,
0.15404577541438932,
0.8575988736108621
],
[
-0.09020427436985799,
-0.31497646960507586,
0.8259300685322587
],
[
-0.11116041122085867,
-0.21782656671345987,
0.22564598192881485
],
[
-0.1005995173569082,
0.635670062668406,
-0.11668759990402829
],
[
0.04088523826521971,
1.634293338574387,
-2.288380136169375
],
[
1.4046457171376256,
-1.8809440251505714,
0.5302042255717732
],
[
-1.010457339860453,
0.07715688278824752,
0.2543530187110076
],
[
0.27984504083001027,
-0.7846170867461635,
-0.2788563392610767
],
[
-0.41349407633371654,
0.3292675436865554,
1.1183905944690296
],
[
-0.18949809855831934,
-2.594149105593238,
0.28456955994997996
],
[
-1.3791476240440768,
2.414409231335669,
0.5637723784012224
],
[
-0.31873960654156935,
0.7737196874359445,
-2.060983111725054
],
[
0.019724639664327734,
-0.8071967756472025,
-1.1253852244281954
],
[
0.6542949452937108,
-0.8628112388997132,
-0.08740728966826973
],
[
0.1982819314444235,
2.0770581850410044,
1.1153854620687185
],
[
-0.06327213036031656,
-0.7016615559843288,
0.5962217373500363
],
[
0.05221645207086032,
0.3482978806833308,
0.7306417866210952
],
[
0.5244541453945546,
-0.641450497718355,
1.0053056843170625
],
[
0.14326589282574087,
0.4969179394176778,
-0.41397194875870114
]
] |
[] | null | null | null | null | null | null | 4.018568
| 1.788374
| null |
CO_9887255704375679869231560
|
9887255704375679869231560430972172005359047148842121891035037677217181270387551053770769314691907785471910033453660966657665871261909243065715733979177330
|
9814274977632411641806211359085725445509527131238824782590882294460703102474095586627084796518566484096298395665111247668226953599515189164092299853382954
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-4.03232,
-3.5093,
-6.85599
],
[
-3.27902,
-4.23544,
-6.00816
],
[
-3.53483,
-5.57472,
-5.79163
],
[
-4.82872,
-5.77582,
-5.9622
],
[
-5.78528,
-5.03052,
-6.7939
],
[
-5.30092,
-3.8044,
-7.25406
],
[
-5.38043,
-6.91846,
-5.64077
],
[
-6.66983,
-6.85529,
-5.98094
],
[
-6.98051,
-5.79124,
-6.81297
],
[
-6.01102,
-2.84463,
-7.96938
],
[
-2.22692,
-3.81872,
-5.75706
],
[
-4.82649,
-7.59366,
-5.00435
],
[
-7.32974,
-7.6414,
-5.7746
],
[
-6.53039,
-3.2116,
-8.78666
],
[
-5.51578,
-1.89056,
-8.17281
],
[
-3.36377,
-0.846395,
-6.58026
],
[
-2.54291,
-0.632606,
-5.50029
],
[
-2.13269,
0.703259,
-5.35037
],
[
-2.13539,
1.58589,
-6.35017
],
[
-2.82324,
1.4031,
-7.49811
],
[
-3.59575,
0.123961,
-7.57265
],
[
-4.50298,
-0.136184,
-8.3912
],
[
-2.18056,
-1.53655,
-4.75073
],
[
-3.25872,
2.51342,
-8.45323
],
[
-3.64001,
-1.83643,
-6.76523
],
[
-1.3449,
0.754576,
-4.64528
],
[
-1.61431,
2.48108,
-6.08734
],
[
-3.09354,
2.52605,
-9.5276
],
[
-3.03639,
3.53352,
-8.02506
],
[
-4.3832,
2.44559,
-8.34484
],
[
-0.719387,
4.88652,
-4.58209
],
[
-0.407865,
4.57538,
-5.88424
],
[
-0.846881,
5.04437,
-7.00018
],
[
-1.75201,
6.03765,
-6.85915
],
[
-2.17329,
6.55389,
-5.56532
],
[
-1.66282,
5.86016,
-4.45098
],
[
-2.5244,
6.74281,
-7.74667
],
[
-3.36858,
7.59293,
-7.03109
],
[
-3.10554,
7.52452,
-5.7784
],
[
-2.35375,
6.08846,
-3.27794
],
[
0.314539,
3.80076,
-6.06471
],
[
-2.48537,
6.61069,
-8.77408
],
[
-3.92836,
8.32737,
-7.63842
],
[
-3.00326,
6.86539,
-3.28562
],
[
-2.24655,
5.39583,
-2.51452
],
[
0.0710279,
3.08358,
-2.65133
],
[
0.532465,
1.96769,
-3.27918
],
[
0.734254,
0.809882,
-2.4844
],
[
0.397857,
0.951997,
-1.14579
],
[
-0.165593,
2.04338,
-0.592128
],
[
-0.562019,
3.11729,
-1.46164
],
[
-1.55712,
3.7787,
-1.2805
],
[
0.883034,
1.86219,
-4.43378
],
[
-0.552998,
2.15939,
0.867303
],
[
-0.272637,
3.89514,
-3.31202
],
[
0.735795,
-0.142852,
-2.99221
],
[
0.66104,
0.101661,
-0.555863
],
[
0.0673853,
2.93637,
1.28542
],
[
-0.336711,
1.18387,
1.25037
],
[
-1.62464,
2.28842,
1.08075
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_11164"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
PO_1004920781183295567787530
|
10049207811832955677875306914739792281569391157375080671218768050251408836175263824071063988695805736661148506157648474140910990652943725102648386869910760
| 2025-04-16T20:04:32
|
DS_eqt5dbhsmm68_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -50,080.999054
|
[
[
-0.7947035773134415,
-1.8010803549968488,
0.021562930756881683
],
[
-1.2888592233126517,
-0.40150260068208554,
1.4625801599488182
],
[
-0.302775111690566,
-0.5680177241730905,
-0.531583204075812
],
[
0.8193127062770282,
0.5830043584811354,
-0.2396348082061072
],
[
-1.2490423031111269,
-1.17177180637066,
2.4857908827664357
],
[
1.3620361486449029,
0.4723131468644812,
0.070833095516424
],
[
0.2999911362201479,
0.06848449564916788,
-0.09172808898092484
],
[
-0.12466702866277644,
-0.1806513877215593,
0.05562530427848596
],
[
0.8029601026961145,
0.7461357809447771,
-2.3753381737212345
],
[
-1.4120349604422868,
-0.3409060355324356,
0.3953457652102793
],
[
1.0110514280838911,
0.7065660361354859,
-0.7465824312149533
],
[
-0.30365019930727993,
0.3185492381254458,
0.4649325763806003
],
[
0.02761877123070343,
1.0769301747296725,
-0.4275201957403635
],
[
-0.005148446599701831,
0.15772261778412064,
-0.11646384112790122
],
[
1.0000369456931404,
0.046423441430780074,
-0.444226216768067
],
[
-0.7958960901707078,
3.7473220478009335,
0.7572630100056694
],
[
0.9298911712235408,
-1.344508377848283,
-1.076600607540028
],
[
0.14433958803831956,
1.0255437116074693,
-0.46544427280662726
],
[
-0.5126157450296925,
-0.2405766765428281,
-2.609070693745432
],
[
-0.6500799543945731,
1.294297081941786,
0.44559652245132575
],
[
-2.385507056085924,
2.5357983673846,
0.9676526329001774
],
[
1.7562028438701252,
-3.041384791172006,
-0.4107166054788836
],
[
-0.4199288757115256,
-0.6300760932652294,
-0.01471057842261384
],
[
0.6866532396243334,
0.9639753568894073,
-0.9832160097901004
],
[
0.6308783291873905,
-1.0659070195181417,
0.24301590738723644
],
[
0.2432600472921968,
-0.109064624079343,
0.18291586122724832
],
[
0.2027245838890393,
-1.903588760207461,
2.8891247495562427
],
[
0.6014037477661572,
0.7557279207275883,
0.105627585204182
],
[
-0.8200498960433382,
-0.4024821957891999,
-0.15437013891156579
],
[
0.42065869358017266,
-1.2576153864522743,
0.1562196179429261
],
[
-0.8240567392437531,
-0.07993825641243156,
-1.8740101049368665
],
[
0.305625434239952,
-0.01199429431838458,
0.12240559064436052
],
[
0.20099088701509357,
0.12300705076546174,
0.17922861147258087
],
[
-0.547801378934634,
-0.4287387270599702,
-0.8106268762657395
],
[
0.05905193576871083,
-0.41814747832328925,
-1.534876793971887
],
[
0.5917639074690553,
1.819301951455878,
2.9239851526819303
],
[
0.2645223347167357,
1.6575711895482255,
1.2381275581593476
],
[
1.4365920524811926,
-2.6748280209002915,
5.211021001630387
],
[
-1.502691956056867,
0.08816009051198404,
-1.3374790566059966
],
[
-0.49904278050880696,
0.11880506909749426,
1.5332896677691255
],
[
-0.0373172831603828,
-0.5464527553033255,
0.19306262789894812
],
[
-0.22879681771823196,
-0.8324130020653975,
-0.2394461743541396
],
[
-0.07250694992698689,
2.0966587600040723,
-3.2549139751889173
],
[
0.32083626096516304,
-1.6497309595629983,
0.37071191870746933
],
[
0.5033575088469159,
0.7182136344431851,
-2.3064282762128023
],
[
0.604456580680759,
-1.690480207998386,
-1.905336333594655
],
[
-1.3686882021832538,
2.6031514935630007,
1.603652262758228
],
[
0.9390193150946158,
-1.1056762392053756,
0.5489201728152693
],
[
-0.6866315575723831,
0.9744391151606204,
2.940437493701815
],
[
0.6408911007780373,
-0.6267457300856638,
-0.6987301425606487
],
[
0.3753076464388542,
0.6626555445257452,
0.09080139808056915
],
[
-0.35552624316252057,
1.3415813008349928,
-0.13154847831076158
],
[
0.2369301890458272,
-2.486788257156149,
-2.003876923298363
],
[
-0.10409292956714,
-1.7859896468394423,
1.0055485232989059
],
[
-0.11574920069561945,
0.25196712571439694,
1.480715028200046
],
[
-0.030438001717592693,
0.563958844047995,
0.08188096826717814
],
[
-0.2696705211318141,
0.2415983348307261,
-2.315404645720225
],
[
1.140792490544076,
0.27838713965687234,
0.48177953074598073
],
[
0.7824575543719141,
0.42713035244629716,
-1.0121095122190658
],
[
-1.633625531374318,
0.3316729505299213,
-0.5976527527787558
]
] |
[] | null | null | null | null | null | null | 6.031023
| 1.776186
| null |
CO_1254739137099245402292385
|
12547391370992454022923852392739759171891936236266513324307812226127411713278624026403860781174851906277713807750937483770705893158463479538531186801606188
|
8550512182229218815456868666266027380915864790805271412062151867783882685783852665378809994099715647074060561181735406054734228589565855501157770306049000
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.170837,
-0.966031,
-5.69512
],
[
-0.0306548,
-1.53678,
-6.93129
],
[
0.172804,
-0.896034,
-8.06975
],
[
0.113744,
0.42217,
-7.89475
],
[
-0.0528023,
1.10698,
-6.70446
],
[
-0.244183,
0.344084,
-5.5353
],
[
0.36049,
1.44803,
-8.78253
],
[
0.314986,
2.61662,
-8.02835
],
[
0.00688279,
2.44864,
-6.73652
],
[
-0.196728,
0.900177,
-4.28773
],
[
-0.334394,
-2.6196,
-6.85698
],
[
0.724224,
1.30775,
-9.73342
],
[
0.58264,
3.52839,
-8.49051
],
[
-0.308286,
1.90878,
-4.294
],
[
-0.820167,
0.419536,
-3.58199
],
[
-0.546795,
-2.93362,
-3.66006
],
[
-0.512803,
-4.26987,
-3.73618
],
[
-0.515819,
-4.94477,
-2.50742
],
[
-0.418701,
-4.24875,
-1.31613
],
[
-0.531001,
-2.92603,
-1.22699
],
[
-0.722706,
-2.20755,
-2.48605
],
[
-1.23504,
-1.00115,
-2.47037
],
[
-0.377626,
-4.83518,
-4.81577
],
[
-0.664969,
-2.19897,
0.108622
],
[
-0.63499,
-2.21584,
-4.49768
],
[
-0.598675,
-5.94977,
-2.57715
],
[
-0.27326,
-4.86025,
-0.526511
],
[
0.317807,
-1.77101,
0.261706
],
[
-0.72664,
-2.80809,
1.01125
],
[
-1.3546,
-1.29888,
0.0398113
],
[
-4.54043,
2.7948,
-6.67111
],
[
-4.77708,
1.73926,
-7.4945
],
[
-4.90273,
1.71069,
-8.82752
],
[
-4.65469,
2.90939,
-9.38005
],
[
-4.36313,
4.09647,
-8.69478
],
[
-4.52903,
4.00225,
-7.31939
],
[
-4.80352,
3.27861,
-10.7243
],
[
-4.60341,
4.66655,
-10.7727
],
[
-4.2214,
5.15999,
-9.56773
],
[
-4.65684,
5.08991,
-6.49547
],
[
-4.90078,
0.807201,
-6.97042
],
[
-5.03101,
2.75675,
-11.5439
],
[
-4.67152,
5.14866,
-11.6441
],
[
-4.78619,
6.07073,
-6.85838
],
[
-4.84097,
4.88063,
-5.40241
],
[
-4.93427,
2.48301,
-3.94538
],
[
-4.92127,
1.13335,
-3.62396
],
[
-4.78369,
0.920598,
-2.2615
],
[
-4.8379,
1.90518,
-1.31964
],
[
-5.16216,
3.21267,
-1.62372
],
[
-5.03695,
3.49968,
-3.06572
],
[
-4.95447,
4.64488,
-3.52754
],
[
-5.26626,
0.283386,
-4.38203
],
[
-5.56561,
4.39078,
-0.764826
],
[
-4.82368,
2.63046,
-5.08223
],
[
-4.67575,
-0.0696389,
-2.00917
],
[
-4.71821,
1.60672,
-0.182687
],
[
-4.9385,
5.25811,
-0.850794
],
[
-5.90246,
4.09727,
0.282106
],
[
-6.41265,
4.79518,
-1.25081
]
] |
[
false,
false,
false
] |
C20H22N14O4
|
C10H11N7O2
|
A11B10C7D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] |
[
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"md22_AT-AT_563"
] | null |
data/MD/1651/MD_8281391655852507181021651.json
| null | null | null |
{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.