sarpaykent/GotenNet
Updated
•
1
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_1002594135763734299443319
|
10025941357637342994433196222319264998059354611354787245903585330830220907256025894555348337637994142243347398464678612965853803935460421807500713482120653
| 2025-04-16T20:47:45
|
DS_7g8q68fszjvs_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -124,779.309989
|
[
[
0.36719855900944326,
1.6579094295586503,
-0.24630290646290143
],
[
0.04563074561147723,
-1.0349623949746782,
1.4586557085458143
],
[
-1.938015522294142,
2.0282952502047875,
-0.2901162624799048
],
[
0.6581933782343741,
-2.156752735189514,
-0.07501079328620713
],
[
-1.0585134398030904,
-0.6731106299761781,
-0.40376664054673556
],
[
1.214403056915333,
0.7377404904296222,
1.094887250154908
],
[
0.8020711385661524,
0.044910467845688376,
0.6306007989224266
],
[
0.6966183107006897,
0.3638269999311722,
1.2006089354645544
],
[
0.0778719568615683,
-0.5751944833686387,
-1.0930269300975726
],
[
-0.27450431779361323,
0.5821934497381944,
0.5323637579460228
],
[
1.3974949764044178,
-0.95832935056155,
-0.628506312704028
],
[
-2.1340212719248233,
0.7751290208127137,
1.0883479432866985
],
[
-1.6277193404230572,
-0.44644645888777734,
2.069903107897406
],
[
2.6853654981481356,
-0.30625161190027655,
-2.3388819715720057
],
[
-0.5055430596835058,
-1.052199626275164,
1.48390662624713
],
[
0.03803448207479471,
-0.5708494001577992,
0.5953024183473438
],
[
-0.4235202907965728,
1.2950646265808266,
-2.1750220321628344
],
[
-1.0492248487475835,
0.15585622675223912,
1.5843812549848044
],
[
-0.7671326800534444,
0.5004954779894768,
-1.6463355502275818
],
[
-0.43652475191532164,
1.3467806568926741,
0.4365204155049316
],
[
0.8389089448297063,
0.1082524144132849,
0.6730672658722775
],
[
0.2816685013990302,
-1.0619738952943578,
1.3239451197786216
],
[
2.060219903496404,
-0.02083172523690988,
0.35572354983526827
],
[
-1.689036183338496,
-0.5258461331297636,
-0.0033565030613968367
],
[
1.7339353765171703,
-0.520616422199352,
-0.6947579906433543
],
[
2.3202093884324104,
-0.5635468850609393,
-2.005459713090735
],
[
0.054354302393159575,
-0.10017411549764338,
0.6515369882856331
],
[
-1.857969722904037,
-1.8177885442297472,
1.59795855591608
],
[
1.4789284271193417,
0.6440740260043409,
-1.139756088460852
],
[
-0.6394297304765874,
-0.10007524534075002,
1.063231454307475
],
[
0.24406228321435777,
-0.2371114510001317,
0.1890072169021646
],
[
1.0595411690655345,
0.7112146680736294,
-0.8185148067652573
],
[
-1.0646711425569748,
2.108835400379359,
-0.27920151752812544
],
[
-0.4844637687774275,
-0.09226970663864324,
1.306655851553455
],
[
0.9964680799421216,
1.4828832333950759,
0.35146085842183994
],
[
1.5894635279619538,
-0.4898756089442215,
-1.7690776463182112
],
[
-0.14487860384980394,
-0.9067434125614042,
-1.9861410048030204
],
[
0.20535851955996134,
-0.05422290915834077,
0.761482337315197
],
[
-0.6280943537169723,
0.4502364815686893,
-0.7378012001750831
],
[
0.08840900046837344,
-2.3628883394913744,
0.387203721061904
],
[
0.830262142511928,
1.2320522472028745,
-0.9406801602740085
],
[
-1.5003893221397455,
-0.05843659913436142,
-0.6226261402151075
],
[
1.1382036535412106,
1.66519459901395,
0.2071711391030061
],
[
-1.5097429593511031,
-0.5903632469130662,
-1.0965654409758612
],
[
0.13421623798272608,
0.18743656905888517,
0.035237714193725955
],
[
1.744524890689695,
0.8370182698996405,
-1.0955030204302965
],
[
-0.8060606361250069,
-0.28732448147078465,
-0.6214900006929119
],
[
0.20308190410518018,
-0.5816990989537276,
0.900958641101065
],
[
0.2801824135583569,
0.3275112974785814,
0.6145170527856966
],
[
-1.7898013515723046,
-0.889471489977798,
-2.6183853032632793
],
[
0.7182353164951354,
1.2434353244767802,
-0.01657237285948191
],
[
1.756276562846756,
0.05514005995583832,
0.14321342226002115
],
[
1.5159136713361576,
-0.26494513472976644,
-1.306139818717038
],
[
-1.4173644088116697,
-1.2269439557633846,
1.0133323799490623
],
[
-0.4413815315521881,
0.7134002189102193,
0.9486591553917176
],
[
-1.9118886496940346,
-1.3072325941353329,
0.16152218056789064
],
[
0.27198616428010575,
0.16902937423516132,
1.6527360919633094
],
[
-1.1872311094112213,
-0.8393382494583221,
0.17380809848500672
],
[
-2.4214342161675653,
-0.7259237721167108,
-0.8184410877886263
],
[
1.1609958265513625,
0.22068773028882102,
1.3341573662472115
],
[
-0.3431154366261708,
0.6320144687095859,
-0.4338188318319246
],
[
-0.20581991362546362,
0.31383989644184135,
0.8842591246889467
],
[
0.13622573055747955,
0.04768143408493629,
-0.35566500829500247
],
[
-0.3577065903066424,
0.1076839110111481,
-0.13517285011477317
],
[
1.5969568451159764,
0.155994124602643,
-0.6778676721740733
],
[
-3.292081348642115,
0.5406376289702559,
0.5377365704193062
],
[
0.06951265855265093,
-0.1699122673905774,
0.20078100475221466
],
[
-0.9161057225935424,
0.3882774162744826,
-1.0149325153829944
],
[
-0.9604108275487784,
-0.09807442558677666,
-0.09972486338123325
],
[
0.3237152038231234,
0.47064362886430844,
0.3658516699422909
],
[
-0.21178421247595122,
-0.0302999737748771,
0.1473885181835703
],
[
1.7835092200963285,
0.3491066212210768,
-1.9634138779487194
],
[
0.3221250421330887,
-0.502997586784541,
-0.8189961483185539
],
[
0.6615974603905707,
1.3590353526549817,
1.5425262218999518
],
[
-0.1157461652083464,
-0.8044951919741955,
0.5248227402777096
],
[
0.4625171957933373,
0.65788982950707,
0.485816728819126
],
[
0.0069656193736561895,
0.7472459020046324,
-0.32464970026218126
],
[
-0.3794879460548714,
0.16479833861758042,
0.1632363635950811
],
[
-0.09446393029601326,
-0.21549748069295904,
1.1067299869301601
],
[
0.6883531124972366,
0.39231374706554983,
0.9685502698509197
],
[
-0.550364197475159,
0.24318546103348776,
0.4054040691100219
],
[
-0.08005273764672913,
-1.2425680423987684,
-0.47597741364408136
],
[
0.1844145246580528,
-0.3323706789616819,
-0.6551492181405525
],
[
0.6545507935067243,
-1.6228668971965807,
-0.1839041291551428
],
[
-0.33684542084318403,
2.1750957511394655,
-0.03550913012003976
],
[
0.18762737111604774,
0.649928180030921,
-0.6264204993064095
],
[
-0.16114621378707247,
-0.6513982231531511,
0.037982401786010096
],
[
0.0029079837983426115,
-2.5680005509411803,
-0.3703793160305518
],
[
0.39426599902315457,
-0.10637258050919418,
1.5483066569499009
],
[
1.5674128811285024,
-0.5541412109249007,
0.5807711071302549
],
[
-0.26018809253187136,
-0.38912388358262223,
-1.1859171770630335
],
[
0.06831407472083854,
0.12427848629182713,
0.09862341514215815
],
[
-0.5131534599180599,
0.14583044593042196,
-0.2058697823449493
],
[
0.8459165840200421,
-1.580760352309105,
-0.6745242997633375
],
[
-0.2530607684147699,
-0.6667577887547412,
0.9119037409255749
],
[
-0.5517865400830985,
0.5912131833495178,
0.5671634513262488
],
[
-1.02047444786149,
-0.3430651342656461,
-0.428583483568006
],
[
0.6606521229255377,
-0.24257792993784047,
-1.4828138508288347
],
[
-0.26822693011296334,
-0.6478467030436926,
0.5140164055856818
],
[
-1.3347080903667488,
1.209659023948608,
-0.7879908140296298
],
[
-0.2689255258268019,
1.0149541974349447,
0.17350021334731247
],
[
-0.7520766631791583,
-0.18253122162565003,
-0.8467491748149335
],
[
-1.0511849062438903,
-1.5431723470480705,
0.08827847451563266
],
[
-0.021165498744632746,
0.9964247158382211,
0.0008930750470119373
],
[
1.087641108393119,
0.8009393354543468,
0.20594003219326826
],
[
0.7485771799943804,
0.32344851458413476,
1.8161320354607449
],
[
-0.6536574929663721,
-1.0582359095381266,
-1.5698759622300558
],
[
0.7425625787833682,
1.7952782378949494,
-0.5503468518335988
],
[
2.2368939356082005,
-0.7595222798188903,
0.26050378320826767
],
[
0.5789194598936996,
0.14206253894249943,
0.19100456752782596
],
[
-1.65275777401526,
2.186786713551065,
0.4574869597408684
],
[
1.0606469537149998,
-0.8286966983611166,
-1.2510587339425046
],
[
-0.18908310408399065,
-0.8858852785852189,
0.05618513485984262
],
[
0.9161794415701734,
0.6745980187399685,
-0.20036861212412005
],
[
-1.4845700970368088,
-0.164619244868471,
1.1737882372020376
],
[
1.7634793405046445,
1.5547375535583587,
-0.9317861825639969
],
[
0.5991141230802058,
0.11807308302365224,
-0.41678714638392766
],
[
0.4847976723774621,
0.254387709994128,
0.0698907935386641
],
[
-0.1578284261976381,
-1.4386041469021802,
0.11119900527333021
],
[
-0.8767831531764844,
-1.0823376784860763,
0.11801757697065948
],
[
0.05358242134372901,
-1.5523351822022657,
0.6721999837942657
],
[
0.07017222657297895,
-0.8028386832051928,
0.8992674410489421
],
[
-0.6935047680406271,
0.5209503257993866,
-0.44733975942812954
],
[
1.261249298359144,
0.6154970815338501,
-0.7837498046681517
],
[
-0.3732075228869485,
-1.1863681637435994,
2.169731611486962
],
[
-0.32650091385769753,
0.426464713451423,
1.431713590792376
],
[
0.1572746665908275,
0.009267602829219181,
0.1885401855031552
],
[
-0.4338231682423147,
-0.8921427187780745,
0.5093937921098786
],
[
-1.1970357333031454,
0.044380558496023126,
1.837653640226609
],
[
-0.42186248110445307,
0.9867111565644883,
-0.7938449680562099
],
[
0.4749930484855379,
-1.316668623144102,
0.5912435382222482
],
[
-1.2608330029616983,
0.5195626744745677,
-0.8077301541251798
],
[
0.2130638871820577,
-0.3821088724946233,
-0.31502417011936656
],
[
-0.8934046142015818,
-0.5892661350843812,
-0.35326220329787067
],
[
1.8229401997731376,
0.18433690291207072,
0.10976755620357162
],
[
1.194073965006735,
-1.4471685574225472,
-1.4244024028747357
],
[
0.7981466871631486,
0.3838772606516895,
-2.1973458728508595
],
[
-2.138656894631797,
1.5862589206837,
0.3341828648636876
],
[
0.44290794800948896,
-0.2938403717228877,
-0.5041900996418073
],
[
-1.1501808190385545,
-0.30012686586535675,
-0.8245250715658795
],
[
-0.4219522447995273,
1.6380009694578879,
0.7051740484002769
],
[
0.8966135578902257,
-0.7719504319968002,
-0.8442947665341599
],
[
-0.3255031058269449,
0.9967239281551352,
0.7825442825797152
],
[
1.1250599936489407,
0.7815815994731221,
0.9274237537115971
],
[
-0.9700723498978305,
-0.5029802411429808,
-1.7341912247301836
],
[
-0.8840336313486635,
0.9136729963647191,
1.723606046968049
],
[
-0.2574201617798965,
0.417983128369506,
-0.3683611506350182
],
[
0.7365913416762565,
1.152336015002414,
0.35077917470852266
]
] |
[] | null | null | null | null | null | null | 3.574262
| 1.550193
| null |
CO_5463183741252432367539185
|
5463183741252432367539185648930361881530978179513199347141388955210246346040817126648434646280576989987648199225751848340802369038157837796825813640828043
|
10828193468585244129968021558766756753061493809306952055032991874081804885641815242040453745048325884836456279237407268511730078899921222055101144339074965
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
6.40844,
-1.57879,
3.01651
],
[
5.92456,
-0.738451,
1.99539
],
[
5.91149,
0.610713,
2.24348
],
[
6.3615,
1.14562,
3.49036
],
[
6.86613,
0.296274,
4.48605
],
[
6.82422,
-1.08311,
4.21396
],
[
4.95068,
1.46864,
1.38942
],
[
4.0223,
2.24759,
2.09792
],
[
3.56281,
3.50289,
1.63733
],
[
3.60714,
3.69156,
0.184491
],
[
4.26479,
2.73052,
-0.556017
],
[
5.07939,
1.69606,
0.00956244
],
[
2.99134,
4.52492,
2.47841
],
[
2.37119,
5.62558,
1.93307
],
[
2.38949,
5.77671,
0.455657
],
[
2.87606,
4.82539,
-0.431422
],
[
1.19147,
6.43035,
0.19001
],
[
0.588477,
6.81893,
1.36228
],
[
1.37453,
6.39654,
2.51382
],
[
-0.790633,
6.97318,
1.42229
],
[
-1.49787,
7.18517,
0.137877
],
[
-0.807482,
7.02134,
-1.06478
],
[
0.495186,
6.45014,
-1.0495
],
[
1.26957,
5.75951,
-2.05668
],
[
2.27319,
4.88312,
-1.72903
],
[
-1.29893,
6.95212,
2.80709
],
[
-0.58963,
6.5255,
3.8998
],
[
0.846641,
6.16507,
3.75579
],
[
1.49874,
5.0662,
4.48201
],
[
2.54382,
4.33863,
3.8492
],
[
6.03278,
1.04402,
-0.826152
],
[
6.23276,
-0.34629,
-0.990059
],
[
7.24761,
-0.789289,
-1.87876
],
[
8.00243,
0.145634,
-2.64213
],
[
7.7353,
1.49768,
-2.44382
],
[
6.78876,
1.95134,
-1.52025
],
[
5.11024,
-1.40453,
1.00525
],
[
4.22838,
-2.41259,
1.40005
],
[
3.49081,
-3.24207,
0.577602
],
[
3.44626,
-2.82778,
-0.799444
],
[
4.39129,
-1.95374,
-1.25148
],
[
5.30003,
-1.28129,
-0.389077
],
[
2.66407,
-3.62487,
-1.75666
],
[
2.27797,
-4.86539,
-1.34724
],
[
2.19657,
-5.2066,
0.0288092
],
[
2.63416,
-4.3542,
1.01972
],
[
1.08143,
-6.02807,
0.219367
],
[
0.454662,
-6.24487,
-1.06774
],
[
1.16079,
-5.49111,
-2.01744
],
[
2.18733,
-3.09516,
-2.96649
],
[
1.12406,
-3.8055,
-3.65398
],
[
0.438022,
-4.88745,
-3.04396
],
[
-0.891119,
-5.31379,
-3.3123
],
[
-1.45671,
-6.2771,
-2.55098
],
[
-0.870565,
-6.62482,
-1.24989
],
[
2.06866,
-4.45941,
2.26864
],
[
0.866803,
-5.14916,
2.42945
],
[
0.331844,
-5.93806,
1.3921
],
[
-1.00793,
-6.47935,
1.31206
],
[
-1.58553,
-6.81728,
0.0151475
],
[
0.862998,
5.51895,
-3.03287
],
[
2.63927,
4.24222,
-2.57489
],
[
2.922,
3.51894,
4.47735
],
[
1.29192,
4.80033,
5.52122
],
[
-1.28167,
6.35394,
4.79448
],
[
-2.29351,
7.12267,
2.90081
],
[
-2.54071,
7.51569,
0.101615
],
[
-1.27836,
7.04356,
-2.01051
],
[
-1.20969,
-4.95695,
-4.28515
],
[
-2.41059,
-6.75304,
-2.86516
],
[
-2.62308,
-7.13516,
-0.0296467
],
[
-1.74548,
-6.57418,
2.24896
],
[
0.323969,
-4.9695,
3.39631
],
[
2.44711,
-3.95246,
3.09028
],
[
2.51237,
-2.12215,
-3.4157
],
[
0.689629,
-3.52675,
-4.6354
],
[
3.86389,
1.88387,
3.13529
],
[
4.39134,
2.82686,
-1.6432
],
[
4.17805,
-2.58538,
2.44811
],
[
4.35552,
-1.83808,
-2.36739
],
[
6.78241,
3.02476,
-1.3983
],
[
8.34544,
2.37297,
-2.7933
],
[
8.88023,
-0.152235,
-3.18547
],
[
7.16913,
-1.80594,
-2.1348
],
[
6.32806,
2.15377,
3.73298
],
[
7.07584,
0.536094,
5.54202
],
[
7.26629,
-1.6912,
4.99489
],
[
6.4966,
-2.5827,
2.81523
],
[
-0.684422,
2.40611,
1.79917
],
[
-1.90538,
2.36593,
2.60689
],
[
-1.87754,
1.11047,
3.41518
],
[
-0.653629,
0.389913,
3.05207
],
[
0.093685,
1.23113,
2.12693
],
[
0.764862,
0.661651,
1.06801
],
[
0.763015,
-0.783886,
0.871666
],
[
0.0777166,
-1.63571,
1.75556
],
[
-0.631166,
-1.01058,
2.9006
],
[
-1.91841,
-1.74363,
3.06621
],
[
-3.11928,
-1.0656,
3.27045
],
[
-3.06397,
0.339019,
3.50999
],
[
-4.31198,
0.864744,
2.90768
],
[
-4.2823,
2.12196,
2.27033
],
[
-3.05873,
2.92933,
2.10773
],
[
-3.04445,
3.43046,
0.763254
],
[
-4.30921,
3.09578,
0.0996097
],
[
-5.06721,
2.2667,
1.00353
],
[
-5.82106,
1.21291,
0.560976
],
[
-5.94033,
-0.115577,
1.24661
],
[
-5.21049,
-0.225143,
2.42784
],
[
-4.39859,
-1.45099,
2.60776
],
[
-4.37312,
-2.50687,
1.65053
],
[
-3.15054,
-3.14189,
1.37672
],
[
-1.95082,
-2.75901,
2.01187
],
[
-0.739684,
-2.74121,
1.24257
],
[
-0.701499,
-3.04239,
-0.150175
],
[
-0.0370199,
-2.15374,
-1.01418
],
[
0.697276,
-1.08063,
-0.526926
],
[
0.752495,
0.171668,
-1.25358
],
[
0.125609,
0.435046,
-2.47067
],
[
-0.634515,
-0.686883,
-2.97099
],
[
-0.723269,
-1.89052,
-2.26636
],
[
-1.9308,
-2.67684,
-2.14487
],
[
-1.9433,
-3.37762,
-0.806493
],
[
-3.15113,
-3.45863,
-0.0668245
],
[
-4.33737,
-2.85325,
-0.685285
],
[
-5.12175,
-2.30226,
0.380724
],
[
-5.88212,
-1.12759,
0.207715
],
[
-5.82883,
-0.434317,
-1.07425
],
[
-5.7521,
0.971294,
-0.901977
],
[
-5.00534,
1.75731,
-1.74476
],
[
-4.31356,
2.9461,
-1.28923
],
[
-3.03012,
2.93914,
-1.9981
],
[
-3.05492,
1.90141,
-3.00679
],
[
-4.27212,
1.17353,
-2.82904
],
[
-4.38654,
-0.213869,
-3.0383
],
[
-5.13389,
-1.01234,
-2.09679
],
[
-4.37027,
-2.25382,
-1.89053
],
[
-3.10163,
-2.22219,
-2.6962
],
[
-3.12074,
-0.910518,
-3.32834
],
[
-1.89077,
-0.211416,
-3.47914
],
[
-1.88636,
1.2028,
-3.37376
],
[
-0.672738,
1.61478,
-2.6978
],
[
-0.63768,
2.59022,
-1.74427
],
[
-1.86612,
3.27474,
-1.37964
],
[
-1.8295,
3.57032,
0.0693889
],
[
-0.607368,
2.97831,
0.533257
],
[
0.131269,
2.39215,
-0.529452
],
[
0.763381,
1.19344,
-0.270104
]
] |
[
false,
false,
false
] |
C120H28
|
C30H7
|
A30B7
|
[
"C",
"H"
] |
[
0.8108108108108109,
0.1891891891891892
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 148
| 2
| 0
|
[
0,
0,
0
] |
[
"md22_buckyball-catcher_1114"
] | null |
data/MD/2961/MD_7890667458612317251312961.json
| null | null | null |
{"basis-set": "light", "thermostat": "Nos\u00e9-Hoover, effective mass=1700/cm", "hash": "7890667458612317251312961339601979772712227171218720793950751378133659527318060406299244235912932892356919559939561599348145732565767944749410529436160118", "id": "MD_7890667458612317251312961"}
|
PO_1002789201992917011182633
|
10027892019929170111826330450033747148299105526462978224041665773303270670003518062342079768972255582847387862612080293827922912595338262474809686389949258
| 2025-04-16T18:30:46
|
DS_7g8q68fszjvs_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -124,778.910299
|
[
[
0.09065569469146317,
-1.7741252280122402,
0.2817157682722819
],
[
-1.3542566284051363,
0.6438962331783485,
-2.0280090471190433
],
[
-2.8099245501921994,
-0.43537993957234605,
-2.257040898280416
],
[
1.7234759546563474,
2.5049534802801077,
3.4323512155293643
],
[
3.202404381775689,
-1.9156960180165068,
-0.030140827513561928
],
[
-0.284935552986901,
2.3345585704131167,
0.3456804233718909
],
[
-0.02550134540134136,
-2.126679729134453,
-1.1693130616794962
],
[
-0.9958046091524426,
0.35677426207277974,
1.3042274617350218
],
[
0.8210559432538321,
-0.7867202457853423,
-0.9326144369484981
],
[
0.31310487488072625,
-0.3835242768459386,
-0.9668373877468464
],
[
0.6458259358019249,
2.5562662244256797,
-2.4417979993592835
],
[
0.48161041074076844,
0.8060909909977373,
0.05168610908015607
],
[
-0.4259560525126691,
-1.405903276150743,
0.5120433388582047
],
[
2.9740099829416544,
-0.6411989859157317,
0.08441733470432383
],
[
0.7293321906832972,
-0.6155057543546301,
0.10227597361370515
],
[
0.14019918339789092,
0.5519339780363605,
-0.41217147116474845
],
[
-1.7606910286238364,
0.3239697511130199,
-0.16528922027373513
],
[
0.07629523804374272,
0.16031969396672718,
-0.6712416370980626
],
[
-3.0180549032734874,
2.3899648859669047,
-0.441008600258643
],
[
0.7854323318994948,
-0.1937200277140811,
-1.8013145211579118
],
[
-1.754169067397187,
0.6589392408214643,
1.0044340658286608
],
[
1.549356068264295,
-0.9403636023155342,
0.1636249059660304
],
[
2.797591799042871,
0.018509360652513608,
-0.3135736408438917
],
[
-0.7547739104417753,
-1.1009668975217712,
2.7448480394685797
],
[
0.560450688042437,
-1.1970227240719753,
0.3792854356896556
],
[
4.396643130377246,
-0.033297474092901715,
0.9825872302835418
],
[
-1.93347963702614,
-0.8319663517952214,
-0.6586053372214297
],
[
2.1359292924964492,
-0.5180232487860966,
1.0640466994608062
],
[
-1.1289324081272638,
-2.2305974677218345,
1.0830748682523865
],
[
-0.5647177158662553,
2.630514243124275,
0.602266693433779
],
[
-1.1133907132892913,
0.6099161213618437,
0.15330641744288423
],
[
-0.5849904344397827,
-0.48368321490721683,
-0.10926496623936374
],
[
0.9550640335378352,
1.7885698110215276,
-0.006360516667827312
],
[
-1.6359455109329997,
-1.129448440963681,
-0.19011343519266877
],
[
0.9387374484192619,
-0.12313324030781246,
-0.8550794191742374
],
[
-1.6085350608574347,
1.1025323416725825,
1.1004161734022337
],
[
0.2079508256911388,
-0.4349246164813898,
0.9667680051806055
],
[
-0.2422288489014407,
0.13077312813301897,
0.28885913710782657
],
[
1.2144507574296237,
1.1627607455801168,
0.3093204895333215
],
[
-0.6928282880197779,
0.4076542324614237,
-0.11612430019435958
],
[
0.5135740917258956,
-0.36257247640532797,
1.7652399231230087
],
[
-0.6783706957793201,
-0.6557302971328204,
-0.1659201679854888
],
[
-0.08755039121114169,
1.711837029169428,
-0.8061950648470988
],
[
-1.6431179337181578,
-1.7918264552244623,
-2.251021960659014
],
[
1.690180995681472,
0.572878840220347,
-0.5743879110360877
],
[
-0.6579548756629209,
0.20708831366455596,
2.023217313638028
],
[
2.7278579835603276,
1.532023435935228,
3.718714748457712
],
[
-3.98099819449006,
-0.5284046152598986,
-2.680981387243786
],
[
3.9837388058565777,
1.4406942967101888,
2.2984319354535327
],
[
-0.589543665349345,
-1.1302289948338915,
-0.030113117851169446
],
[
0.021796229635866873,
-0.4395255479052427,
0.5654375599910053
],
[
-0.0677486068059748,
-1.275732909061942,
-0.5364183016607282
],
[
-0.7237772489736313,
0.6018026975220426,
0.3286292240771386
],
[
-0.031011058350639033,
0.02558690277833723,
-0.6032337129507622
],
[
0.636112376528192,
-0.9115351460424197,
0.5188775216329383
],
[
1.957303875709126,
-0.007412963469494709,
-0.1618127200640246
],
[
-0.21642807436266573,
1.2413668567207221,
-1.567317480099921
],
[
-1.3237890090045794,
-0.2191231534200876,
0.7937755854899688
],
[
1.302844146820593,
-0.5919937372197285,
-1.8362920073641305
],
[
-0.7728610781787127,
0.291520825805245,
0.14743665233889994
],
[
-0.24573787218907672,
0.6967310573708313,
-1.6748344393110517
],
[
-0.11317163835976818,
0.5564698633043625,
0.043551003188404776
],
[
-0.14479187564200277,
-0.4373833611725534,
0.4040302942984511
],
[
0.5968158255734745,
0.7830386333641821,
-0.9722448915032503
],
[
0.6165638384898046,
0.005245538828335259,
-0.3377755808718518
],
[
-2.778702395383773,
0.4325760166141337,
0.028154751554914755
],
[
-0.6611508101203946,
-0.20646040144007538,
0.5240898869217896
],
[
-0.7392842525284835,
0.2889701492138121,
-0.3726698079985811
],
[
-0.8768048352284347,
0.11534071083687586,
-1.3822568302937492
],
[
-0.20477700692665435,
-0.03913237445734993,
-0.5742318002620455
],
[
0.07750076013217921,
0.20160145359801393,
0.8820649010315768
],
[
-0.6210823781162464,
-0.22790785358826976,
0.34751125583857395
],
[
0.17661939334088214,
-0.03545882775951508,
-0.15124402066137202
],
[
-0.948398970768314,
-0.6376821570893935,
-0.2837855369514572
],
[
0.018113619840316796,
-0.06843159144240915,
0.4899189730481221
],
[
0.16777615163243417,
0.3854938744451035,
0.1356368460265095
],
[
-0.049839665536068806,
0.3207126732690464,
-0.42664120535429845
],
[
-1.1331213805640612,
-1.0491467933605623,
1.0685869211391983
],
[
-0.298313379040234,
-0.4316246081745546,
0.8921080274949541
],
[
0.04279334556505361,
0.23658674534293453,
-0.8069539366653591
],
[
-0.023804204466983843,
-1.7619052235330528,
0.03238847574693747
],
[
1.2817388374521743,
-0.5365267119204797,
-0.6007749682595986
],
[
0.34816431924331687,
0.9001694144100744,
0.1273599395150033
],
[
0.011492051267007912,
0.08992327497658216,
0.6674342687755905
],
[
0.22872570058783498,
-1.3015822513970856,
-0.5085048279799164
],
[
-1.351312205750286,
-0.08024657519116478,
-0.37459517421176747
],
[
0.6363812339723757,
-0.8896362735726202,
0.1450811142150197
],
[
-0.06867226221905744,
1.675207370604597,
0.9342275816136003
],
[
0.4466589429968903,
-0.5938757393290143,
0.44600414502799135
],
[
-0.366741067713292,
1.5288275014777544,
0.24998798801237382
],
[
-0.18460922948456643,
-0.5568254489563474,
-0.8627808840269828
],
[
0.5080581777097403,
-0.21133539400058005,
0.5136911748064273
],
[
-0.8220923453370561,
0.9492575800255458,
0.025227370992897413
],
[
-0.8129208373620809,
-2.416503717554068,
-1.1437759408924368
],
[
0.12823632805483426,
0.8293905240235261,
-1.0816742076963972
],
[
0.17552921976882124,
1.111699513237168,
1.6797085645894785
],
[
0.5471725994280753,
-0.06860201237073849,
-0.08136233358452703
],
[
1.7755996075448601,
-1.6538201945608242,
-1.4743144864643187
],
[
-1.3986094338746629,
0.9724270207396328,
-0.2872455588016855
],
[
-0.16810528518103968,
-0.555411779169188,
0.5685034021367772
],
[
1.6643750174502285,
0.308698648283387,
-1.2216665443186825
],
[
2.0579302788104528,
0.4599934049463227,
-1.0499143379996028
],
[
-0.6262904069947077,
-0.852182697033678,
1.4525240242542705
],
[
0.28721086751856506,
1.5805912323038926,
1.5530463535062358
],
[
-1.1522059226907122,
0.17240570336486152,
0.853657076566298
],
[
-0.3733029239155298,
-0.8542598376105163,
-1.47442289672407
],
[
-0.30653564678082545,
-0.5917508982378852,
0.48782015041933335
],
[
-0.714107053803799,
0.15680416606350608,
0.008322655641121356
],
[
-1.7282373332646326,
-2.0713514689676864,
1.660506939382296
],
[
-0.008300323127612547,
1.1033042227220131,
-0.47796348960272855
],
[
1.1512649216360693,
0.02406352180830939,
-0.043923500840910866
],
[
-1.9427378732089169,
-1.0810194097274983,
-1.070603351970576
],
[
1.245182897863974,
0.6564804961303007,
0.44683673582288275
],
[
-1.478212919404982,
0.5524500108727776,
-0.6317239292134519
],
[
1.8901111967151567,
-0.04747935736075952,
0.7136343850712826
],
[
0.03561172958986857,
-0.19392644084864794,
0.31735629162714046
],
[
1.1728689181993448,
0.38363745715711917,
0.9223891812487384
],
[
-0.8387831889283945,
-0.2915663581143407,
-0.42203333567382145
],
[
1.5814411687403442,
0.5251869987504746,
0.027854932140546056
],
[
-1.0867564806735468,
-1.217625009835147,
0.10628758686554901
],
[
-0.8316324481951868,
0.3877344976936472,
0.636767174497091
],
[
0.7464089747993508,
-0.3780083628297831,
0.8301624050729566
],
[
0.8301103681482759,
-2.4467154887416114,
-1.5739174967135912
],
[
0.003393687780491596,
0.13291054481427922,
2.0320679272441384
],
[
-0.6416152813131774,
2.7679134063333053,
-0.03603847573635431
],
[
-0.29176800119747837,
0.6024488226701615,
-0.47159763915012143
],
[
0.07337076287668672,
0.4614114111438721,
0.3430911527279865
],
[
1.0489082907891092,
0.6188057626614653,
-0.9937534870379445
],
[
-0.7058592012419062,
-0.5180319216068766,
0.8701831365628142
],
[
-1.4355729960395285,
-2.1816784221115757,
-1.6719073622977618
],
[
2.0526311853138,
-0.26868442140911464,
-0.16641408512891656
],
[
0.36289033528691933,
2.0248608131758603,
0.5877440550374703
],
[
0.2742506377857948,
0.20420416711412753,
0.9731858925578932
],
[
-0.38348568279346706,
0.6070063899901138,
0.1615113395419155
],
[
-0.19052712874388042,
0.6962583886383149,
-0.7226758007345561
],
[
0.048804998017000646,
-0.24158402467643886,
1.8103472640004055
],
[
-0.21250015383134999,
0.32617047938597504,
-0.5310281435458843
],
[
0.27306809867242554,
0.9608357957670042,
-1.5851227811615045
],
[
-0.21119402702186416,
-1.0992323333657474,
-0.5848039687930102
],
[
0.07730128525423649,
1.1948198275938253,
-0.9013619272673407
],
[
-0.47709620752471665,
-0.18809396887401814,
0.6739172023087292
],
[
1.3584412644315436,
-0.3734130687394373,
-0.7828998682317
],
[
-0.9059802043327537,
0.2615865848826655,
-0.20665510626658906
],
[
-1.870896562276804,
-1.5998665764877062,
-1.0091000434083643
],
[
-0.14511407093398418,
0.5766471808493085,
-0.10571431341198317
],
[
0.1518333388333811,
-0.7071818064108742,
-0.34551780798226367
],
[
0.6679199467392771,
0.08205702652901455,
0.6644855097103501
],
[
-0.37921345127718065,
-0.49355288495499183,
0.8020841477973226
]
] |
[] | null | null | null | null | null | null | 4.859747
| 1.67307
| null |
CO_9514378905006138789903029
|
9514378905006138789903029247545160587017094599880245823249651909150052741464632852495473545221739538041993979913640337448877113111220234798359771956044171
|
808854078943657550826740806711962544422054003526542947171203067379516212677649341285338479265171387545378874167672891935560716859147199434184681347931315
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
7.17157,
-1.35731,
2.23789
],
[
5.97155,
-0.682771,
2.07009
],
[
5.7094,
0.537252,
2.74637
],
[
6.60334,
1.08259,
3.55697
],
[
7.71858,
0.372965,
3.8921
],
[
8.01005,
-0.891965,
3.24502
],
[
4.65705,
1.55339,
2.37441
],
[
3.65346,
1.99428,
3.21168
],
[
2.73069,
3.06862,
2.92535
],
[
2.96557,
3.75044,
1.67088
],
[
3.97996,
3.1608,
0.841556
],
[
4.77378,
2.03905,
1.05313
],
[
1.53997,
3.39874,
3.67966
],
[
0.846027,
4.5265,
3.30127
],
[
1.17736,
5.31209,
2.17035
],
[
2.09766,
4.89393,
1.22831
],
[
0.117669,
6.18613,
1.95011
],
[
-0.860696,
5.94176,
2.98794
],
[
-0.349987,
4.88684,
3.80613
],
[
-2.22665,
6.24186,
2.84575
],
[
-2.44699,
6.93455,
1.54735
],
[
-1.5352,
7.25412,
0.583058
],
[
-0.223579,
6.71462,
0.700303
],
[
0.880101,
6.52788,
-0.29965
],
[
1.92742,
5.6387,
-0.039337
],
[
-3.11848,
5.54996,
3.7548
],
[
-2.52692,
4.73522,
4.76617
],
[
-1.20508,
4.19296,
4.63757
],
[
-0.441886,
3.03469,
5.12041
],
[
0.785336,
2.53577,
4.5693
],
[
5.99129,
1.71591,
0.143283
],
[
6.2245,
0.507351,
-0.568813
],
[
7.39753,
0.31462,
-1.31792
],
[
8.43445,
1.32215,
-1.28546
],
[
8.11403,
2.5597,
-0.678014
],
[
6.90582,
2.76178,
-0.0787082
],
[
5.13208,
-1.16382,
0.866808
],
[
4.41593,
-2.34107,
1.06978
],
[
3.76137,
-3.13333,
0.10826
],
[
4.05668,
-2.68427,
-1.24952
],
[
4.73044,
-1.44122,
-1.49216
],
[
5.31098,
-0.662239,
-0.441327
],
[
3.41094,
-3.45958,
-2.30572
],
[
2.76698,
-4.57417,
-1.85137
],
[
2.55597,
-5.08024,
-0.548662
],
[
2.95563,
-4.30025,
0.478659
],
[
1.60229,
-6.1211,
-0.549873
],
[
1.23683,
-6.25059,
-1.82684
],
[
1.76811,
-5.27609,
-2.67669
],
[
3.09242,
-3.00847,
-3.68182
],
[
2.08291,
-3.65117,
-4.42006
],
[
1.32841,
-4.75445,
-3.8494
],
[
0.206354,
-5.56245,
-4.25437
],
[
-0.543137,
-6.33796,
-3.36358
],
[
-0.0968585,
-6.60725,
-2.04947
],
[
2.306,
-4.6487,
1.78111
],
[
1.43701,
-5.74427,
1.89823
],
[
0.926224,
-6.35415,
0.642236
],
[
-0.41344,
-6.88264,
0.437157
],
[
-0.82612,
-7.09801,
-0.908433
],
[
0.873624,
7.02626,
-1.21729
],
[
2.59783,
5.31664,
-0.852314
],
[
1.2145,
1.58637,
4.84261
],
[
-0.954673,
2.33983,
5.87276
],
[
-3.26416,
4.30021,
5.47852
],
[
-4.13533,
5.62738,
3.6865
],
[
-3.41345,
7.34249,
1.26496
],
[
-1.73789,
7.78732,
-0.32686
],
[
-0.131089,
-5.43618,
-5.24342
],
[
-1.51708,
-6.73849,
-3.62111
],
[
-1.79907,
-7.52278,
-1.22471
],
[
-1.01136,
-7.13278,
1.29067
],
[
0.922329,
-5.95017,
2.84395
],
[
2.74826,
-4.07062,
2.63624
],
[
3.60988,
-2.19269,
-4.20365
],
[
1.82556,
-3.38451,
-5.44926
],
[
3.58115,
1.48546,
4.19601
],
[
4.35728,
3.80736,
-0.0521724
],
[
4.44658,
-2.66957,
2.08531
],
[
4.88989,
-1.13356,
-2.50256
],
[
6.70171,
3.85345,
0.22137
],
[
8.61379,
3.52816,
-0.648078
],
[
9.32289,
0.969776,
-1.81403
],
[
7.50908,
-0.539803,
-2.00874
],
[
6.4303,
2.12497,
3.98851
],
[
8.60156,
0.751157,
4.49629
],
[
9.01332,
-1.21767,
3.40272
],
[
7.34932,
-2.33272,
1.63746
],
[
0.854293,
1.56464,
-1.02621
],
[
0.222374,
2.50323,
-0.158253
],
[
0.197741,
2.00572,
1.21574
],
[
0.716929,
0.652989,
1.14822
],
[
1.22373,
0.396305,
-0.196352
],
[
1.04297,
-0.847885,
-0.726809
],
[
0.439134,
-1.97895,
0.054446
],
[
0.0225249,
-1.72553,
1.34177
],
[
0.160603,
-0.370094,
1.92477
],
[
-0.939909,
-0.0869406,
2.8672
],
[
-1.42056,
1.19846,
2.8983
],
[
-0.880704,
2.27018,
2.04118
],
[
-1.97624,
3.1178,
1.61066
],
[
-1.95352,
3.62498,
0.301342
],
[
-0.785992,
3.36976,
-0.636225
],
[
-1.29778,
3.15348,
-1.98395
],
[
-2.7093,
3.38432,
-1.94101
],
[
-3.10774,
3.7065,
-0.507634
],
[
-4.29516,
3.15008,
-0.00103929
],
[
-4.3052,
2.53188,
1.31508
],
[
-3.1603,
2.58105,
2.09778
],
[
-2.87209,
1.36902,
2.93545
],
[
-3.7465,
0.265224,
2.94389
],
[
-3.13128,
-1.05142,
2.89696
],
[
-1.78317,
-1.27831,
2.81365
],
[
-1.16331,
-2.29713,
1.93546
],
[
-2.05053,
-2.97961,
1.06711
],
[
-1.63886,
-3.26266,
-0.297776
],
[
-0.447885,
-2.74749,
-0.826686
],
[
-0.360136,
-2.15662,
-2.13191
],
[
-1.56567,
-2.15343,
-2.88893
],
[
-2.75702,
-2.68553,
-2.3476
],
[
-2.81672,
-3.28849,
-1.1012
],
[
-3.97268,
-2.99209,
-0.217367
],
[
-3.45685,
-2.7495,
1.12879
],
[
-3.99154,
-1.85518,
1.9836
],
[
-5.13499,
-1.14508,
1.57984
],
[
-4.93709,
0.223481,
2.12128
],
[
-5.20263,
1.35314,
1.32183
],
[
-5.76856,
1.23076,
0.00189871
],
[
-5.14436,
2.32832,
-0.827083
],
[
-4.73683,
2.08458,
-2.11154
],
[
-3.58062,
2.611,
-2.73283
],
[
-2.97153,
1.54879,
-3.61239
],
[
-3.8848,
0.430757,
-3.64884
],
[
-4.93815,
0.715675,
-2.68789
],
[
-5.48164,
-0.306878,
-1.89398
],
[
-5.92731,
-0.0422433,
-0.56487
],
[
-5.63156,
-1.24419,
0.274935
],
[
-5.06546,
-2.24517,
-0.594806
],
[
-4.94081,
-1.62365,
-1.92315
],
[
-3.88843,
-1.92412,
-2.78955
],
[
-3.3441,
-0.858405,
-3.66665
],
[
-1.92059,
-0.98138,
-3.64483
],
[
-1.00581,
0.0934665,
-3.68355
],
[
-1.54376,
1.44831,
-3.62868
],
[
-0.692709,
2.22844,
-2.80731
],
[
0.395564,
1.42525,
-2.33439
],
[
0.202762,
0.0868232,
-2.90556
],
[
0.551329,
-1.01544,
-2.12538
]
] |
[
false,
false,
false
] |
C120H28
|
C30H7
|
A30B7
|
[
"C",
"H"
] |
[
0.8108108108108109,
0.1891891891891892
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 148
| 2
| 0
|
[
0,
0,
0
] |
[
"md22_buckyball-catcher_2689"
] | null |
data/MD/2961/MD_7890667458612317251312961.json
| null | null | null |
{"basis-set": "light", "thermostat": "Nos\u00e9-Hoover, effective mass=1700/cm", "hash": "7890667458612317251312961339601979772712227171218720793950751378133659527318060406299244235912932892356919559939561599348145732565767944749410529436160118", "id": "MD_7890667458612317251312961"}
|
PO_1002782106369177391436763
|
10027821063691773914367633052898063552294533356216976935650077408738966677271773301675494205827013316569287751927985962537804075810419213247925863293495072
| 2025-04-17T18:26:41
|
DS_7g8q68fszjvs_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -124,780.417348
|
[
[
0.9988054051423637,
-0.24320020482881397,
-0.16672934216427385
],
[
-1.2857673627045394,
-0.46044872803727893,
-1.9774898660748519
],
[
1.6058248043636476,
-1.7661939334088215,
2.010303483496431
],
[
-1.0643068840842098,
1.8176541155076555,
-1.3210657432796222
],
[
0.36124466754389184,
-0.9498169769658636,
-1.2071352331015937
],
[
-0.3022937701372694,
0.15749755808487656,
0.14538509658336288
],
[
0.08916353587624376,
-0.1024407572085274,
-1.6862695535096381
],
[
-1.3432161275520451,
0.660014670598199,
2.185980141218514
],
[
2.4100728209456097,
0.011702974268380396,
-1.8442796753026196
],
[
-1.4510322990800901,
0.28150631965044204,
1.6387901961488789
],
[
-0.3428647921056254,
1.4107774014291694,
-1.6968980953756736
],
[
-0.4767492946935119,
-1.8575057269923005,
1.6410364567309297
],
[
-0.08342386308396124,
-2.000134601131742,
1.1422712064870861
],
[
-1.593054075764923,
0.31965372185179386,
0.5346577190423641
],
[
-0.4793641501587177,
2.1020966186332064,
0.3679158012879591
],
[
0.49829258151132666,
-1.7075396464728794,
-0.5136651563440869
],
[
-0.9732726207656943,
-1.103139439127191,
-0.8589865249356811
],
[
2.4266595906875867,
1.2574506028574517,
-2.2998239231887414
],
[
-0.733777011333108,
0.6805432373847399,
-0.26762677091497916
],
[
1.1595648111226429,
-0.6186279698354729,
-0.5928306644250099
],
[
1.428526329155682,
1.7963666769028541,
-2.164076932338325
],
[
1.354169900197335,
-0.46720919183538145,
2.7415003306474537
],
[
-1.0785606650363346,
0.2952115446882245,
1.6636118092215781
],
[
-1.608986047538001,
0.9462871389083553,
-2.159467328093691
],
[
1.6219345689627183,
-0.6707169314408654,
0.9582773136368693
],
[
-1.8213313915184257,
-1.2565963300106102,
1.4133965933047652
],
[
1.6629093107383885,
0.46338014146095907,
0.3202122515100335
],
[
-0.5370123898841664,
-1.4256816439398035,
0.976247398293275
],
[
0.9776870865427747,
-0.3450637858144245,
0.5259068428752245
],
[
0.49549559680973837,
1.361914729153981,
-1.6679525560220279
],
[
-0.20788231040697583,
2.9120817061612176,
0.0012839677523926647
],
[
0.10122439409411577,
-1.8782684599399047,
-1.5135633369047454
],
[
1.1677476175286847,
1.158979395719985,
0.7763692341842708
],
[
-1.405920621792303,
-0.2289178035681146,
-0.25656502165097683
],
[
1.181806260013257,
0.9414520413234391,
0.1725674514724107
],
[
-1.3095525736940148,
-0.20343618883404802,
1.1247694541528068
],
[
-0.17691340196532818,
-1.393778672700137,
1.2332317508289707
],
[
-0.7675706575028405,
0.7069649858913714,
-0.01806735034145486
],
[
0.050255960933514504,
0.888738636621878,
-0.23081368219064852
],
[
0.9718372689265848,
-0.01851313332955296,
-2.3857715771197174
],
[
-0.7317215528082199,
-0.5228887012437431,
1.6662613559699044
],
[
1.2296238573844414,
1.315927096967402,
-0.3817511186374434
],
[
-0.13959382050743865,
-0.44309875006665156,
1.7513937647475493
],
[
-0.04337537856760737,
0.9433947531781857,
-2.192129171151618
],
[
-0.5388423550687714,
0.2564570450322643,
0.7838972426214138
],
[
1.6235000131135295,
1.0670735139130674,
1.0738686689942905
],
[
-0.31616421241091314,
-0.6905343269234365,
-2.11988023764284
],
[
-1.4850557750004958,
-1.1580904315900227,
-0.22592524675793463
],
[
2.8830017380854795,
0.33258880040430183,
-0.11667892708324817
],
[
0.3476187988162474,
-1.2984903907889733,
-0.8982310389657178
],
[
0.36013844925338767,
-0.4518366170026212,
0.5848906970008113
],
[
1.454887367916853,
3.1128141431170633,
1.6289508809738342
],
[
-0.4327698541585693,
-2.022232948479484,
-0.1620898166879494
],
[
-1.811695887631714,
-0.4478124281606461,
-1.4031539919634453
],
[
-0.7922231505703278,
1.199182256446225,
0.7349695241903743
],
[
0.5117311173101206,
-0.025429360988866372,
2.774431031149564
],
[
-0.8638563138037175,
-0.3668568498707066,
1.057602793621178
],
[
0.8047423673664289,
-0.056327802761675566,
0.8569527484627432
],
[
0.6650969435753485,
-0.36912912891509775,
2.0110797009562518
],
[
-0.5749126166932848,
0.04746244536023829,
-4.985094020308296
],
[
-0.21237136244276528,
0.024799627472021957,
0.7510445975063244
],
[
0.41902603506831526,
-0.1113672579964645,
0.25623068440990326
],
[
-0.24290532892228997,
-0.15223315587134453,
-0.07392972617596537
],
[
-0.793055741365219,
-0.651467605719392,
0.9428093377755277
],
[
-0.11442833009080738,
0.9316604266626852,
-1.0962792378901172
],
[
-0.14670640082921393,
-0.14093333767692798,
0.0014946695968352571
],
[
-1.0611369680890763,
0.004311038052867085,
-0.1181138452813188
],
[
-0.6352234123982299,
-0.1981808930823351,
-0.3236501576672725
],
[
-0.7285429639923064,
0.4729505991918199,
-0.6654742112792836
],
[
1.283972088803055,
0.029298089518357797,
0.6322659805122094
],
[
0.07834072282473371,
-0.07432347223938275,
0.9580778387589266
],
[
-1.0982869959007147,
-0.9055248812417976,
1.2469608261238985
],
[
0.10751479100593582,
0.13717280258666853,
0.009283907732285804
],
[
-0.3127015887144508,
-0.6131814383855583,
-1.8316693938883273
],
[
-0.10038876781195132,
0.5838152672240767,
0.15899622151568107
],
[
-0.396419460422858,
0.4901054386948946,
-0.8964921383993041
],
[
-0.16865817750577225,
0.38683122340939785,
-1.6135826425514637
],
[
0.03876985054874097,
-0.06212471617110687,
0.35094525922646197
],
[
0.2732649717041342,
-0.5067572545927224,
1.3572227331119369
],
[
-0.32750305829884024,
-0.17967265989652292,
0.29216651731232485
],
[
0.8373868647827954,
-0.16171038077881922,
-0.5279406193481623
],
[
-0.4188729597815462,
-0.07240070787243044,
0.06251629402932922
],
[
0.6792206322157718,
-0.6783273316754195,
-0.363818327110392
],
[
-0.04768013316181926,
-0.8242605505320859,
-0.5364183016607282
],
[
0.3527427013331415,
-0.4049144883769843,
0.032438648015150465
],
[
0.18335167047144926,
-0.36671808473822476,
0.989625224346608
],
[
0.4144632640558949,
-0.3229016932339483,
0.21905246993072966
],
[
-1.2467830332979062,
1.8989227826277573,
0.5078977305253081
],
[
0.007429571921288637,
-1.2392376792192028,
0.4612986644737306
],
[
0.6811850261224687,
1.060148266520143,
1.0452657060614592
],
[
-0.3176854251757459,
-0.4487144015217784,
-1.2677972780481335
],
[
-1.0439517737132713,
0.1630629071794787,
0.3816865061226315
],
[
-0.6585316182447987,
-0.38636159016415444,
-0.777197488568772
],
[
0.6256442818465888,
0.9400210258947195,
-0.24169286857722935
],
[
-0.3482263299118948,
-0.6109308413931176,
1.7560423966856928
],
[
-0.6308306286730998,
-1.1976038030642433,
-0.458254504379909
],
[
0.1934706841166527,
2.165078643138428,
0.5826964733434413
],
[
-0.24998365160198377,
-0.4662378359080081,
-0.2345221803562273
],
[
0.03676890070245589,
-0.016884811228085685,
-0.5615000993568313
],
[
0.7239897330827442,
-0.3259380477890678,
1.6776921337581006
],
[
-0.9543138345403551,
0.6193521503706128,
1.496564608175713
],
[
-0.5671200872223482,
-0.31376270833689834,
-0.9779906352700789
],
[
0.5771025039402647,
1.2850518549901795,
0.7148962804947898
],
[
-0.9159452754091101,
0.030326469242360366,
-0.9652459251336947
],
[
-0.10309989158781642,
-1.553653450960844,
-0.8946057998796281
],
[
-0.7705020709265205,
0.4689480924017952,
0.9291453086364507
],
[
0.9066696935847732,
-0.4957861363058723,
-1.7502142611214528
],
[
0.6515673431583634,
-0.4939214798381469,
1.8129230917721009
],
[
1.6406591890269941,
0.07044195129924065,
-0.8094647182812035
],
[
0.2274646724464057,
0.40052777562640024,
-0.977847533727207
],
[
-1.508272916228873,
-0.2507629045490774,
0.06820262897381402
],
[
0.5779567767871064,
-0.8441646742224581,
0.14800949215142678
],
[
0.14749519387916574,
-0.03662484514929813,
-0.5171646395288648
],
[
0.6567276715225341,
0.5679960421211402,
0.5679570144276297
],
[
-1.6834335411145396,
-0.9081527459381735,
-1.1335246667303367
],
[
-0.3974046928634795,
0.29996511775780754,
1.9119450230291053
],
[
2.3374726381952367,
-0.532957846169461,
-1.866304303673731
],
[
0.5810486373952187,
0.696418835822747,
0.8889988212452815
],
[
-0.8644937661310562,
-0.475582800298586,
-0.7508581318595517
],
[
1.003939715044194,
-1.240733740803773,
-2.094919859437659
],
[
0.5397573376610739,
0.3146880983141369,
0.05890406417440981
],
[
0.01737647343811061,
0.7860134108917627,
0.472885553035969
],
[
0.65204434830127,
0.36374764362103407,
0.2495222575364815
],
[
0.08922207741650957,
-1.4634257599748797,
0.8475123830435839
],
[
-0.7848512529072268,
-0.11534895001661698,
0.1492904677806503
],
[
2.3893057515876155,
2.4632632307900777,
-1.0640163445880757
],
[
-0.562571192723176,
-0.32846704232855045,
0.7630477814660085
],
[
-0.8749271695295391,
0.2634148155031145,
-0.7254857946673147
],
[
0.27807795359606113,
-0.9211316222356211,
-0.4708040760487406
],
[
0.8965311660928145,
1.140493278227162,
-0.7135476568634813
],
[
-0.19501487985655283,
1.4360673468239955,
0.5529270160156841
],
[
-1.0693414565470687,
-2.4009880411784357,
0.12568131505301133
],
[
0.7374326052919281,
-2.3377458320498103,
0.10822639595094455
],
[
-0.5058075807172995,
1.322592159736923,
0.0024078959429298
],
[
-0.9081787644005139,
0.6826984333485993,
2.28582165403924
],
[
-0.5287428552703232,
-0.8428247234119298,
-0.226461227082146
],
[
0.20629128143486306,
-1.0007134257139898,
-0.6303319414782429
],
[
-0.2186552547390002,
0.9903363956505778,
-0.9501899082594086
],
[
0.5718771294202432,
-1.017386923663768,
-0.6994326410438383
],
[
-1.7577856336624966,
1.4130366712423905,
1.80189560015018
],
[
-0.9262789413686214,
1.2085402300679726,
-0.2008208997278032
],
[
0.1904746581781607,
-0.4798368188912342,
0.4599457044320321
],
[
1.0442726680821355,
1.4486819646486782,
-0.43576588009706124
],
[
0.9113486803956473,
1.5646722697619848,
-0.4192415546647012
],
[
-1.2099408906239622,
0.10686129396015386,
0.13384070484294694
],
[
0.8930750470119373,
-0.6489871789762781,
0.7308759527821583
],
[
-0.5187777841939669,
-0.5989406666646034,
0.002963069219527535
],
[
-0.20589580080728967,
-0.7067394925510881,
-0.27954322666686215
]
] |
[] | null | null | null | null | null | null | 5.01836
| 1.643798
| null |
CO_4027579491438377643493157
|
4027579491438377643493157133254474678191831586130451014320890616628736195053790769122733616235458207653570849658443433890024142049306853825234787692446404
|
10236748412117243018106014154224718751270829973164416757415360349897486847698443780758650024255939648560945508705683867366197329853356273990519273146448242
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
6.15142,
-1.94788,
3.46539
],
[
5.58584,
-0.849832,
2.74087
],
[
5.14887,
0.346106,
3.40621
],
[
5.47111,
0.379607,
4.81708
],
[
6.06739,
-0.61238,
5.52821
],
[
6.39929,
-1.80058,
4.83494
],
[
4.40744,
1.49885,
2.92538
],
[
3.35169,
1.95956,
3.68521
],
[
2.48742,
3.05518,
3.3534
],
[
2.79475,
3.65011,
1.98545
],
[
3.86989,
3.12881,
1.27586
],
[
4.72893,
2.15192,
1.6814
],
[
1.47609,
3.62222,
4.20776
],
[
0.861236,
4.72011,
3.69807
],
[
0.986339,
5.17289,
2.3698
],
[
1.91489,
4.74788,
1.45853
],
[
-0.181744,
5.96314,
2.06203
],
[
-1.14295,
5.79999,
3.15517
],
[
-0.45882,
5.0785,
4.1414
],
[
-2.51191,
5.88244,
2.94735
],
[
-2.9179,
6.07554,
1.59682
],
[
-2.03056,
6.32145,
0.477004
],
[
-0.567442,
6.1347,
0.697191
],
[
0.475068,
5.79497,
-0.217078
],
[
1.60047,
5.11817,
0.0870121
],
[
-3.26889,
5.30373,
3.9795
],
[
-2.7262,
4.44986,
4.94242
],
[
-1.25896,
4.33008,
4.9602
],
[
-0.551038,
3.25254,
5.57044
],
[
0.77225,
2.91877,
5.33342
],
[
5.9941,
1.89425,
0.989715
],
[
6.39617,
0.77289,
0.345327
],
[
7.61375,
0.757665,
-0.359253
],
[
8.43826,
1.90143,
-0.369919
],
[
7.92395,
3.08928,
0.137763
],
[
6.7423,
3.10022,
0.821124
],
[
5.14674,
-1.14843,
1.26191
],
[
4.4752,
-2.36342,
0.976115
],
[
3.9224,
-2.68948,
-0.264573
],
[
4.14218,
-1.74721,
-1.3264
],
[
5.05372,
-0.673463,
-1.17828
],
[
5.46307,
-0.382476,
0.145886
],
[
3.62273,
-2.06042,
-2.70394
],
[
3.25656,
-3.39254,
-2.8261
],
[
3.17955,
-4.35938,
-1.80644
],
[
3.13696,
-3.91998,
-0.51417
],
[
2.2761,
-5.34353,
-2.18667
],
[
1.91111,
-5.0621,
-3.54024
],
[
2.38589,
-3.82618,
-3.88293
],
[
3.17342,
-1.1734,
-3.72576
],
[
2.41903,
-1.65771,
-4.80099
],
[
1.9327,
-3.03801,
-4.92207
],
[
0.734884,
-3.3854,
-5.50672
],
[
0.14592,
-4.57622,
-5.08491
],
[
0.701869,
-5.47328,
-4.10513
],
[
2.32519,
-4.61332,
0.387383
],
[
1.51908,
-5.66019,
-0.0199631
],
[
1.35286,
-5.97002,
-1.38691
],
[
0.196681,
-6.531,
-1.99335
],
[
-0.155044,
-6.25085,
-3.22251
],
[
0.322707,
5.93626,
-1.3165
],
[
2.17155,
4.78725,
-0.780526
],
[
1.28366,
2.11391,
5.86011
],
[
-1.05468,
2.59584,
6.23074
],
[
-3.22332,
3.81977,
5.7376
],
[
-4.35414,
5.4128,
3.93232
],
[
-3.95647,
6.10507,
1.36512
],
[
-2.33651,
6.58053,
-0.52302
],
[
0.292478,
-2.72384,
-6.21042
],
[
-0.90167,
-4.77845,
-5.50011
],
[
-1.06593,
-6.58048,
-3.76572
],
[
-0.48721,
-7.05563,
-1.40234
],
[
0.855637,
-6.14539,
0.70788
],
[
2.36426,
-4.2939,
1.50581
],
[
3.48159,
-0.142413,
-3.73045
],
[
2.06456,
-0.899162,
-5.45963
],
[
3.25391,
1.5238,
4.74435
],
[
4.05245,
3.57838,
0.281561
],
[
4.14391,
-3.05099,
1.71403
],
[
5.4301,
-0.0722967,
-2.02065
],
[
6.25308,
3.96468,
1.32472
],
[
8.56378,
3.98248,
0.0476514
],
[
9.37385,
2.02319,
-0.877524
],
[
8.02339,
-0.149952,
-0.743393
],
[
5.17769,
1.32457,
5.31056
],
[
6.33986,
-0.380274,
6.53163
],
[
6.79231,
-2.64119,
5.38269
],
[
6.59397,
-2.91879,
2.97768
],
[
0.744701,
-0.422211,
-2.11595
],
[
0.725878,
0.932902,
-1.75658
],
[
1.06017,
1.07725,
-0.307013
],
[
1.30105,
-0.273284,
0.205103
],
[
1.06637,
-1.18793,
-0.888737
],
[
0.335942,
-2.38693,
-0.67631
],
[
-0.20425,
-2.64222,
0.605749
],
[
0.0294603,
-1.78953,
1.69731
],
[
0.750072,
-0.602886,
1.46865
],
[
0.074805,
0.455034,
2.29393
],
[
-0.135905,
1.72928,
1.76856
],
[
0.323576,
2.01602,
0.396661
],
[
-0.602008,
2.90394,
-0.21157
],
[
-0.825797,
2.86098,
-1.55624
],
[
-0.19378,
1.79274,
-2.34777
],
[
-1.11795,
1.33516,
-3.29558
],
[
-2.36038,
2.12387,
-3.10529
],
[
-2.18499,
3.04161,
-2.03726
],
[
-3.27654,
3.28502,
-1.11848
],
[
-3.00114,
3.36368,
0.270041
],
[
-1.71285,
3.15745,
0.75467
],
[
-1.39878,
2.43194,
1.98144
],
[
-2.43285,
1.85502,
2.69022
],
[
-2.26966,
0.527566,
3.19139
],
[
-1.04328,
-0.160086,
3.02413
],
[
-1.06923,
-1.55754,
2.62687
],
[
-2.26412,
-2.22994,
2.52669
],
[
-2.48931,
-3.16732,
1.3935
],
[
-1.48651,
-3.3481,
0.509296
],
[
-1.70558,
-3.53714,
-0.929288
],
[
-2.99925,
-3.38615,
-1.33756
],
[
-4.10191,
-3.13911,
-0.390381
],
[
-3.87721,
-3.11141,
0.971882
],
[
-4.5268,
-2.10663,
1.76203
],
[
-3.55173,
-1.55565,
2.70391
],
[
-3.51958,
-0.175855,
2.98835
],
[
-4.48073,
0.693656,
2.39896
],
[
-3.86218,
1.93898,
2.21845
],
[
-4.05071,
2.69314,
1.02666
],
[
-4.95406,
2.17099,
0.0625112
],
[
-4.51841,
2.55214,
-1.27266
],
[
-4.65039,
1.588,
-2.29957
],
[
-3.55138,
1.39627,
-3.26094
],
[
-3.52842,
0.0320685,
-3.65091
],
[
-4.6372,
-0.62417,
-2.95664
],
[
-5.27535,
0.305617,
-2.12082
],
[
-5.74533,
-0.00460864,
-0.873434
],
[
-5.60256,
0.960996,
0.249616
],
[
-5.41946,
0.21767,
1.47854
],
[
-5.42576,
-1.22916,
1.15138
],
[
-5.65135,
-1.31132,
-0.303919
],
[
-4.97967,
-2.28866,
-1.11986
],
[
-4.47587,
-1.96273,
-2.4349
],
[
-3.2702,
-2.69134,
-2.59828
],
[
-2.23299,
-2.12268,
-3.31042
],
[
-2.3928,
-0.767826,
-3.82914
],
[
-1.10757,
-0.0235031,
-3.69266
],
[
-0.194291,
-0.898173,
-3.0624
],
[
-0.848361,
-2.16619,
-2.82016
],
[
-0.60912,
-2.86258,
-1.64253
]
] |
[
false,
false,
false
] |
C120H28
|
C30H7
|
A30B7
|
[
"C",
"H"
] |
[
0.8108108108108109,
0.1891891891891892
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 148
| 2
| 0
|
[
0,
0,
0
] |
[
"md22_buckyball-catcher_3832"
] | null |
data/MD/2961/MD_7890667458612317251312961.json
| null | null | null |
{"basis-set": "light", "thermostat": "Nos\u00e9-Hoover, effective mass=1700/cm", "hash": "7890667458612317251312961339601979772712227171218720793950751378133659527318060406299244235912932892356919559939561599348145732565767944749410529436160118", "id": "MD_7890667458612317251312961"}
|
PO_1002840743151044754601890
|
10028407431510447546018901668945607063715301350755434103649221090621027445753047280173655167948216314417803860325578741803175336099850025668965393847985812
| 2025-04-16T21:12:41
|
DS_7g8q68fszjvs_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -124,779.506964
|
[
[
-0.3387282902345478,
0.38180966017770923,
0.2010095335797708
],
[
1.821470156650908,
2.8318104134308295,
0.7854973780553457
],
[
-2.0991348503367964,
-2.5338599919402434,
-1.9808982846414385
],
[
2.1359726566003503,
-0.5880389309439944,
1.4456594866068064
],
[
-1.110901613725397,
-1.8356372093952316,
-1.1617720440111832
],
[
-0.38106119574438496,
1.2304391025377726,
-0.33505578427520655
],
[
-1.3627559927696524,
1.3659866185102467,
1.0208040150511346
],
[
0.6069239981927028,
-2.136545062771838,
-1.7559339864259413
],
[
-0.6335712400396172,
0.8970818902123521,
-0.404236707433018
],
[
-1.045751384025146,
-0.6262080151972965,
0.34449831789956076
],
[
1.4081365275016233,
0.7117740650139471,
-0.9783895850259644
],
[
-0.6316805651095514,
0.18740881603238874,
0.0249850523803009
],
[
0.4860162036970687,
-0.9124111009412119,
0.18534511832775954
],
[
-1.7964447322898753,
0.5957187137447895,
-0.4112400102129638
],
[
0.4672308738873317,
0.9621063640112916,
0.5362361724243457
],
[
1.9233367731237914,
-0.16454032219937192,
0.9828864426004559
],
[
2.229821250262014,
-1.54679324972377,
-1.0487391707838967
],
[
-3.6983249468036528,
1.5523785463061663,
1.9263462419344926
],
[
0.3110914795366217,
-0.6214726550513517,
-2.2052424761711578
],
[
3.2813834242098396,
-0.09973570440720839,
1.7817703195299148
],
[
-2.0214567310196636,
-0.7398089581856807,
-2.0678780042452485
],
[
-0.512927966577777,
1.4227242120537829,
0.14023083919373835
],
[
0.7967373537863794,
-0.2979569261061711,
0.24697201458608758
],
[
-0.4228954140593652,
1.068500192931397,
-1.3941169127105613
],
[
-0.9954576963212379,
-1.3324141292704075,
0.7249871074724578
],
[
0.010579410336316025,
0.05423158197912089,
-1.4861528868291807
],
[
0.9032309201454563,
0.06742294238568135,
1.4851251575667364
],
[
0.13770921655191887,
0.24747373726821745,
0.09961688676252076
],
[
-1.3528949955426575,
-0.46870958983034194,
-0.3239233515218463
],
[
1.2115627081098441,
-0.013838873206004118,
0.19893152572085437
],
[
0.6085241336266346,
-0.45088260671680813,
0.6748798854153224
],
[
-2.0398864751774157,
0.4340443251722077,
-0.004042232645608088
],
[
1.0650310646193495,
0.44924777999975574,
0.22523098745448616
],
[
0.20159408170035079,
0.11677476175286847,
0.09628739086503321
],
[
-0.6138405727648474,
1.5699236627443465,
0.43502435392036115
],
[
1.0271611926829616,
-0.004662725271911286,
-2.06944344839606
],
[
-0.2985739973046765,
-1.7952652286637791,
-1.188666461250331
],
[
-0.9457450876095979,
1.0902949915518352,
1.1854835360240277
],
[
-0.2579097425129342,
-0.44503278910061805,
-2.0317730513376144
],
[
-1.1008628236724098,
-1.4011115426697274,
1.9728845982406091
],
[
0.6419058208093114,
-0.964252887154371,
-0.520763860152614
],
[
1.1662645651752845,
1.6961825876613137,
1.2006783180307954
],
[
-0.8276039229428217,
-0.8638996779076181,
-0.2341206287541078
],
[
-0.48156704663686783,
-0.8507430087841782,
-0.5609537116476838
],
[
-0.0012001709580151583,
-0.30638343877613433,
-0.20781206055865686
],
[
0.40869193546776483,
0.8878193176191854,
-0.6404791417909818
],
[
0.4522008754753861,
0.0013734322351499787,
-2.9977648390583993
],
[
0.4368586555153562,
0.2968481059694329,
1.9982309169705057
],
[
0.9322892061692436,
0.7188163954874034,
-0.34451999995151106
],
[
-1.4651776697724637,
1.1809780056287558,
-0.9090503828889158
],
[
2.179692346152928,
1.8275844953008913,
-1.280273130740334
],
[
1.4091078834289965,
0.5718077468540023,
0.3397230627780274
],
[
-1.6240247187707266,
-0.508552528494207,
-1.010895317309849
],
[
-0.8401665038428235,
-1.3821050559300974,
-0.637868622736166
],
[
0.440713724352119,
-0.7735679130722924,
-1.7479853461809625
],
[
0.821931898152624,
0.9692571047444994,
3.1680513386656393
],
[
0.24616891138184857,
0.6666103508014792,
-0.5703637221941127
],
[
-0.723972387441184,
-1.7902263197905304,
1.7173789616479238
],
[
-1.2747615531345688,
-1.5428341070376461,
0.7818461205069157
],
[
0.18274544029891893,
1.4543192981557551,
2.738534225940653
],
[
0.20911948829125973,
-0.054177376849245146,
0.7874574355516524
],
[
0.18715860515288232,
0.1583904249841898,
-0.5131231050453295
],
[
0.14852118857745378,
0.09947942255315588,
-0.2851068411973083
],
[
0.12557550663949388,
0.34485954088505266,
-0.8315240379354353
],
[
-0.04078008031326077,
-0.12374207232657679,
0.6879541627413512
],
[
-0.42385853080699737,
-0.25075596629245334,
0.3226289330204136
],
[
-0.026030387468928596,
0.19091046742236165,
-0.13481639718071028
],
[
-0.4511774826233321,
-0.06901050222948207,
-0.008740295325787968
],
[
0.020711736761416934,
0.20462263071676823,
0.9028189611584007
],
[
0.2686492964849551,
0.7450039778329716,
0.06651706625519795
],
[
-0.9606796849929622,
-0.48876115147397625,
0.5773149880493776
],
[
0.6856558652346199,
0.7808314004756418,
-1.9219664674405323
],
[
-0.18435728404090404,
0.1403934545833656,
0.8921340459572945
],
[
-0.9834935400550642,
-0.9237855053943375,
-1.6717339058821594
],
[
-0.486332761655543,
-0.9005510185243994,
0.7651379312740171
],
[
0.3767828932535524,
-0.41794366703495645,
0.035157620693821556
],
[
0.2338166463857646,
0.0026287883517890323,
1.5294692902154832
],
[
-0.19439520681181333,
-0.635596343691775,
1.4459673717445007
],
[
0.8038143755429562,
0.10289347845324959,
-0.2866449659626623
],
[
0.23787465922878215,
0.46074794035419303,
0.6303753055821435
],
[
0.5512574980155113,
-0.9723056012487112,
-0.24351416094105427
],
[
-0.3309283888659481,
0.05179885575029761,
0.6257657013375105
],
[
-0.14792146302050857,
-0.666011926167651,
-0.039718613777982054
],
[
-0.0049196142234184,
-0.24792732579501767,
-0.48860937711032415
],
[
0.12919120562272535,
2.334268030916983,
0.20721840597625776
],
[
0.393057007806406,
-0.21148196467176408,
0.44499376140710745
],
[
0.4990861446127075,
-0.06842335226266802,
0.7856187975462673
],
[
0.061259168657251034,
-0.2557606175236208,
-0.3919629314649941
],
[
0.36985027396296455,
0.3688763161893572,
-0.30669956309356966
],
[
-1.0611456409098565,
-0.48758598425827016,
1.1421237685338244
],
[
0.03988847097296067,
0.37133679544467696,
-0.7078452772005533
],
[
-0.23179284365672395,
-0.19801003851296678,
-0.287935048053705
],
[
0.32948436420605837,
-1.0495023790125473,
0.0993562684980782
],
[
1.714261082577471,
0.2109563917324889,
-3.090507648070598
],
[
-0.7012842882803936,
0.5800209081327747,
-0.6721219284072446
],
[
-0.8026261990960799,
-0.8423650639105836,
-0.4901791576715257
],
[
-0.07981770420358791,
1.6652249538866803,
1.3648071148841505
],
[
0.5645008953467523,
-0.3615447471428839,
-0.4406920423001687
],
[
-0.660522030613836,
-0.04354710041905372,
0.26888996726160347
],
[
-0.04150699278694642,
1.2521298273088493,
-0.4646593825260265
],
[
0.050889076850463164,
-1.0730143961474488,
0.8293081322261151
],
[
-0.14300007086883024,
-1.0021704596050498,
-0.07791835645274192
],
[
-0.6846584908449062,
0.15688178780948814,
0.08336879067200749
],
[
0.5212972386305913,
-0.2077270669150117,
0.12318397630937615
],
[
-0.6749102402880529,
0.5835030456759923,
1.485289941161559
],
[
1.6500388447006926,
0.5990924410282557,
-1.8791617604802568
],
[
0.5012716954492974,
-0.8304312625171404,
1.0093472188005979
],
[
-0.5806410148185532,
-0.5888715217388858,
-1.5206750499444428
],
[
0.4009974088716437,
-1.6164880375128035,
-0.3694378813348699
],
[
1.4051574135636526,
0.15987000820927805,
-0.21172263544841236
],
[
-1.089401691011483,
0.6456221245135921,
-0.7616818121931399
],
[
0.12337130923822671,
1.0599618008733702,
-1.3032994699115492
],
[
0.1058634859294012,
1.4627666255955907,
1.1040110576155928
],
[
-0.47887413578464105,
-1.2277982286102262,
2.4213084602662533
],
[
0.3887609260329743,
1.1817498866781864,
-0.31762861819963617
],
[
0.6588004756889825,
-0.29546349013188694,
0.49004472894943385
],
[
0.20133996805149335,
-0.6460557655525981,
1.130263686117012
],
[
0.8595589311071687,
-0.14965255804822025,
1.1830638190263743
],
[
0.07697258534667,
1.3092056608628098,
-0.5848646785384709
],
[
-0.56798303288997,
0.6256876459504894,
-0.9209451565888486
],
[
-0.19231546438874086,
-0.8308865856080965,
0.28792724251500285
],
[
-0.09762864259867857,
0.06085328064474148,
-0.5832471974629788
],
[
-0.5032490985871645,
-1.1557444335690006,
-0.07924399710898306
],
[
-2.1360767304497115,
-1.0619695588839677,
0.2616802513470908
],
[
0.120614653153266,
-0.5286127629586215,
0.604170377595015
],
[
0.8717745991759659,
0.970384571445915,
-0.02061347370197819
],
[
1.034433352907091,
0.07921277495417463,
-0.34488729391154904
],
[
-0.016468342374224388,
-0.9728303069059083,
-0.7250131259347982
],
[
-0.22686928329985057,
0.7021472339480154,
1.0567745392366767
],
[
-2.5716951725935107,
0.7195319032017633,
2.0104899491432033
],
[
-0.5994046625763398,
-0.5765821346934578,
-0.2297451906705379
],
[
0.15201373350560757,
-0.09324019528393854,
0.909215166483738
],
[
-1.0152143820583481,
-0.32933215620136724,
-0.6913278900248173
],
[
2.4584281332051616,
-0.6445857224303679,
-1.9201495114870977
],
[
0.4681588657108044,
-0.6361644134528728,
0.3995776681099382
],
[
0.18246400726460413,
-0.1578566128651735,
0.2953520443848624
],
[
0.7506976846751194,
1.6175070939544678,
1.9355697868341486
],
[
-0.5278712367819213,
1.4620337722396708,
-0.4244808056979709
],
[
0.5548827371016007,
0.7438331470276556,
-0.5929130562224211
],
[
-0.9212877330096633,
-0.8702698647706153,
-0.46584755897290275
],
[
-0.17837780775405118,
-0.10972289117655401,
-1.018418989336602
],
[
0.7679565980275556,
-0.9937795055002849,
0.3214381547273033
],
[
0.42955700770057437,
0.3077992767684887,
2.5626103928263366
],
[
0.3522748026520541,
1.3860511893850513,
0.7007422369816362
],
[
-0.027301779631190088,
-0.19097507993717355,
-1.5016295355113023
],
[
-0.16830909646937248,
0.17396420925904885,
-0.08991069938645098
],
[
0.832534421556319,
-0.6351063293176983,
-1.6832080477742564
],
[
-1.7073445080053267,
0.10982826594903246,
0.6548673514651986
]
] |
[] | null | null | null | null | null | null | 4.449528
| 1.538308
| null |
CO_9422689109163400058574112
|
9422689109163400058574112939878743194094154750484496826716899184486678161414229189515481154307170044065727340844783491966100490366504849803907571715386405
|
3385679230940845999495143521352686994712975940058309652539680561993243118427793200666678648220226725483699161383168985781065351333407984214957913993229454
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
6.56921,
-1.62333,
2.77677
],
[
5.75639,
-0.883308,
1.89478
],
[
5.97383,
0.580185,
1.9737
],
[
6.83401,
1.10032,
2.86243
],
[
7.69821,
0.371791,
3.70223
],
[
7.54474,
-1.04611,
3.61914
],
[
5.21766,
1.53721,
1.12951
],
[
4.44062,
2.55128,
1.83616
],
[
3.67235,
3.49328,
1.19592
],
[
3.72181,
3.54369,
-0.27912
],
[
4.38421,
2.5075,
-0.946889
],
[
5.20662,
1.57388,
-0.273107
],
[
2.80116,
4.44746,
1.97405
],
[
2.38922,
5.50762,
1.22401
],
[
2.28371,
5.41613,
-0.227031
],
[
2.83853,
4.46111,
-1.02512
],
[
1.20722,
6.22016,
-0.671388
],
[
0.651634,
6.75807,
0.43666
],
[
1.27889,
6.34177,
1.67349
],
[
-0.747907,
7.14739,
0.356367
],
[
-1.26045,
7.12109,
-0.917466
],
[
-0.681776,
6.44136,
-2.01611
],
[
0.615634,
5.95086,
-1.91463
],
[
1.34061,
5.05961,
-2.79061
],
[
2.52669,
4.47455,
-2.41486
],
[
-1.38489,
7.27248,
1.64313
],
[
-0.839471,
6.66827,
2.73349
],
[
0.525994,
6.12433,
2.81997
],
[
1.19915,
5.22243,
3.76468
],
[
2.16593,
4.34445,
3.28766
],
[
6.22582,
0.800365,
-0.997203
],
[
6.26339,
-0.611734,
-1.04783
],
[
7.23544,
-1.32139,
-1.71706
],
[
8.26697,
-0.577766,
-2.32042
],
[
8.32316,
0.799645,
-2.18223
],
[
7.33022,
1.52308,
-1.40278
],
[
4.90735,
-1.47529,
0.896426
],
[
4.08101,
-2.51939,
1.32147
],
[
3.32211,
-3.27222,
0.474933
],
[
3.42184,
-2.97393,
-1.03045
],
[
4.20696,
-1.92619,
-1.44643
],
[
5.06724,
-1.35534,
-0.53358
],
[
2.67934,
-3.8046,
-1.95698
],
[
1.93826,
-4.79412,
-1.33168
],
[
1.79728,
-5.00636,
0.0537671
],
[
2.4179,
-4.29597,
1.02443
],
[
0.651412,
-5.76914,
0.304807
],
[
0.0949026,
-6.09131,
-0.966114
],
[
0.872486,
-5.52609,
-1.93989
],
[
2.32648,
-3.71879,
-3.35559
],
[
1.10533,
-4.32825,
-3.86416
],
[
0.351752,
-5.29489,
-3.19605
],
[
-0.858198,
-5.9288,
-3.49484
],
[
-1.63003,
-6.47046,
-2.47844
],
[
-1.20451,
-6.46723,
-1.10834
],
[
1.88252,
-4.55841,
2.30905
],
[
0.716548,
-5.29939,
2.54414
],
[
-0.0580777,
-5.78137,
1.4379
],
[
-1.28956,
-6.55259,
1.32754
],
[
-1.78947,
-6.98392,
0.0476383
],
[
0.968437,
4.94292,
-3.83981
],
[
2.95624,
3.67684,
-3.01067
],
[
2.45998,
3.55702,
3.99724
],
[
0.794692,
4.99809,
4.78449
],
[
-1.48695,
6.65821,
3.59535
],
[
-2.34255,
7.78213,
1.66447
],
[
-2.31707,
7.38425,
-1.02811
],
[
-1.18452,
6.38553,
-2.97707
],
[
-1.17535,
-6.02304,
-4.5657
],
[
-2.50649,
-7.10801,
-2.74227
],
[
-2.65108,
-7.5892,
-0.115738
],
[
-1.78072,
-6.94371,
2.31961
],
[
0.378322,
-5.4945,
3.53768
],
[
2.40857,
-4.08977,
3.25212
],
[
2.78494,
-2.92088,
-4.02099
],
[
0.711399,
-3.87894,
-4.79405
],
[
4.25224,
2.38337,
2.85937
],
[
4.49643,
2.64814,
-2.07815
],
[
3.77821,
-2.62691,
2.38415
],
[
4.31368,
-1.84217,
-2.54742
],
[
7.26587,
2.63879,
-1.2811
],
[
9.11915,
1.31196,
-2.75862
],
[
9.10381,
-0.975062,
-2.88975
],
[
7.25322,
-2.39835,
-1.58282
],
[
7.11865,
2.0798,
2.66688
],
[
8.46371,
0.928299,
4.21705
],
[
8.19637,
-1.77559,
4.05981
],
[
6.44083,
-2.69874,
2.86751
],
[
-1.34615,
2.30328,
3.01091
],
[
-2.62172,
1.86891,
3.43104
],
[
-2.53322,
0.463761,
3.9091
],
[
-1.17275,
0.0187535,
3.65533
],
[
-0.448204,
1.189,
3.14982
],
[
0.517273,
0.961504,
2.19576
],
[
0.821971,
-0.380204,
1.64128
],
[
0.0828591,
-1.45862,
2.10755
],
[
-0.946677,
-1.28492,
3.10233
],
[
-2.06441,
-2.16841,
2.8826
],
[
-3.37123,
-1.72329,
3.13567
],
[
-3.60846,
-0.400275,
3.66968
],
[
-4.80277,
0.19014,
3.01643
],
[
-4.94032,
1.53133,
2.65256
],
[
-3.78203,
2.37281,
2.83457
],
[
-3.73235,
3.26375,
1.69947
],
[
-4.76565,
2.87942,
0.743632
],
[
-5.62404,
1.84357,
1.39554
],
[
-6.05405,
0.846599,
0.48709
],
[
-5.92387,
-0.528518,
0.965431
],
[
-5.3539,
-0.835703,
2.18668
],
[
-4.5001,
-2.06278,
2.26393
],
[
-4.14683,
-2.87135,
1.1501
],
[
-2.78201,
-3.33918,
0.873412
],
[
-1.7271,
-2.9878,
1.69702
],
[
-0.445874,
-2.45611,
1.167
],
[
-0.177145,
-2.47253,
-0.162095
],
[
0.513956,
-1.30234,
-0.694863
],
[
0.98618,
-0.284991,
0.15505
],
[
0.864242,
1.08704,
-0.218907
],
[
0.30382,
1.37454,
-1.43823
],
[
-0.171962,
0.335967,
-2.29326
],
[
-0.0708388,
-0.989022,
-1.96415
],
[
-1.1876,
-1.909,
-2.18732
],
[
-1.26112,
-2.75401,
-1.05302
],
[
-2.50633,
-3.1302,
-0.571686
],
[
-3.77093,
-2.71934,
-1.22499
],
[
-4.79918,
-2.54414,
-0.145985
],
[
-5.65997,
-1.40667,
-0.203377
],
[
-5.50455,
-0.506591,
-1.36082
],
[
-5.73692,
0.837799,
-0.953265
],
[
-4.97667,
1.88946,
-1.48987
],
[
-4.52578,
2.97501,
-0.615105
],
[
-3.24471,
3.39799,
-1.12277
],
[
-2.92738,
2.58459,
-2.25365
],
[
-4.07065,
1.6788,
-2.4859
],
[
-3.85118,
0.362547,
-2.9617
],
[
-4.61048,
-0.769355,
-2.43733
],
[
-3.74464,
-2.00056,
-2.44423
],
[
-2.38007,
-1.5417,
-2.81981
],
[
-2.48115,
-0.110565,
-3.13109
],
[
-1.39534,
0.796237,
-2.90998
],
[
-1.63628,
2.14281,
-2.45371
],
[
-0.579423,
2.53995,
-1.58706
],
[
-0.883795,
3.26776,
-0.464095
],
[
-2.23742,
3.63855,
-0.19266
],
[
-2.46499,
3.65381,
1.27143
],
[
-1.25768,
3.17779,
1.91525
],
[
-0.269963,
2.95902,
0.899485
],
[
0.657841,
1.88735,
0.99742
]
] |
[
false,
false,
false
] |
C120H28
|
C30H7
|
A30B7
|
[
"C",
"H"
] |
[
0.8108108108108109,
0.1891891891891892
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 148
| 2
| 0
|
[
0,
0,
0
] |
[
"md22_buckyball-catcher_661"
] | null |
data/MD/2961/MD_7890667458612317251312961.json
| null | null | null |
{"basis-set": "light", "thermostat": "Nos\u00e9-Hoover, effective mass=1700/cm", "hash": "7890667458612317251312961339601979772712227171218720793950751378133659527318060406299244235912932892356919559939561599348145732565767944749410529436160118", "id": "MD_7890667458612317251312961"}
|
PO_1002902997319440949038633
|
10029029973194409490386330514666047702380263277642018206845394439617607018918582793977823424495948239542414375057792459013364871916894820479382886782013399
| 2025-04-17T17:45:49
|
DS_7g8q68fszjvs_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -124,780.012458
|
[
[
0.6525473719065169,
-1.5517237483372677,
-1.1651587805258194
],
[
-2.095969270752053,
-0.550073657979025,
-1.2232103064175435
],
[
0.8451143480978812,
-1.2520561083322181,
0.1765656218520454
],
[
0.5165185143807459,
-1.5471141440926346,
0.22574138295739615
],
[
0.05557240007172723,
0.14157425913257876,
-1.3583892275068628
],
[
-0.5134613450557541,
0.43998520740658903,
0.41025607869545927
],
[
1.8014923139839045,
-0.5757625531297365,
0.44418718907455645
],
[
-2.2822918159817314,
1.2952641014587691,
1.224788759799525
],
[
0.5299960778730504,
1.4373942884033537,
-0.7257156244179878
],
[
-1.142973704970276,
-1.0824244066938777,
1.826973061435893
],
[
0.16962953343314555,
0.7943263096095063,
-1.922881450032835
],
[
-0.30336226165738,
-0.533551934392899,
-0.9573926859172971
],
[
1.1786797081220244,
-1.78730791559802,
0.6021279283012971
],
[
-0.5669032667028453,
1.0943365260353706,
0.005156685779442943
],
[
1.085824152439684,
0.5165271872015261,
0.1062429218385314
],
[
0.32204091577152155,
-0.27339549765687504,
-0.9979901599890324
],
[
0.05678182492951477,
-0.5978045271424081,
-1.2529277268206203
],
[
0.9904751607830597,
-1.213887024078916,
2.50293271303834
],
[
-0.2806628878295755,
0.18589497516521902,
-0.8199935227082676
],
[
-0.7333910708083929,
-0.6507260795426919,
-0.3552435092050887
],
[
0.24274184625058473,
0.05002352933660732,
0.8208998324797898
],
[
0.9310186379249563,
1.1547817504624074,
-1.6034744699322354
],
[
-3.0985820442168883,
0.31803970990461383,
1.1292099383922276
],
[
2.942393214787732,
-0.8603741762604998,
0.18740881603238874
],
[
-1.273469302838331,
0.054857325998406446,
-0.46344952402719997
],
[
1.3241532674773442,
0.4395949304714837,
-0.30488997903779785
],
[
1.7530242550542114,
-1.4473506866589299,
-0.05603422777826855
],
[
-1.8797905399868156,
1.4712182894458163,
-0.3125255304526144
],
[
-0.597886918939819,
-1.092610634700127,
0.3677952490791154
],
[
-1.316954826229846,
1.0008435180256914,
-0.07471808558487815
],
[
-0.07025982206285816,
-0.3304362062866764,
0.6911977977131155
],
[
-0.3499804079146738,
2.184796301182028,
0.793723548565288
],
[
1.2085705849407034,
-1.2132495717515772,
-1.031961598984757
],
[
-0.41393725747558063,
-0.05787590127092674,
-1.0802215102157275
],
[
0.07795868506936948,
-0.04136766392111381,
0.8998571928619901
],
[
0.21120400076576126,
2.27193213155988,
-0.9448301050172953
],
[
0.345245047768729,
0.7331525682369395,
1.9299454625582417
],
[
-1.259783591647304,
-1.7039837899530306,
-0.5354209272710145
],
[
0.18140809133462468,
-0.47350132331135747,
1.8236773895394478
],
[
0.04807041009692461,
0.8228338715137564,
-0.20816764621064174
],
[
-0.07429658649496437,
-0.07766250823972842,
0.9251081105633056
],
[
1.1503759575061072,
-0.6799448127509117,
0.054129242693915496
],
[
-0.3047156553401175,
-1.8422719172920223,
-0.7572196459017687
],
[
0.5527882508832023,
0.8416365469650536,
-0.538595179676538
],
[
0.008158392415545907,
0.6164120641261526,
-1.1061705899898426
],
[
-0.6842421954474605,
1.3800842886883296,
-1.9786867153425087
],
[
-1.320818567887389,
-0.7699123191134724,
0.04491350333296142
],
[
1.7801398292232524,
2.03580591300037,
0.38779520743910806
],
[
-1.9220922233418443,
-1.5586663413717525,
1.128589831706449
],
[
-0.03323767499362279,
-0.4368803375673065,
-0.5571897074291124
],
[
0.6999790287529858,
0.45593886123161725,
-0.45719642024473445
],
[
-1.0581838726134458,
1.1761949449685203,
-0.2967167127346141
],
[
1.1444047203989953,
-0.3848390764762046,
0.1720175946349512
],
[
0.4402974289546732,
-0.018025113704255684,
3.2105871881817305
],
[
-0.5075724997460536,
-0.8412896341338489,
-1.7116462271122654
],
[
1.9590904767898305,
0.5715388894098187,
0.675803540828405
],
[
-1.014329754338776,
-0.695391106560303,
1.9854124878574906
],
[
1.9634355600006699,
0.456576313558956,
-1.7170840857413998
],
[
0.2872520634172706,
0.8410121038688851,
-4.165005096571448
],
[
0.4322017843974716,
0.5880215853024342,
-0.5004174226024557
],
[
-0.631801984600473,
0.05399611489494067,
-1.0723249068954295
],
[
-0.09968757025187872,
0.46002375981905314,
0.7433995059886498
],
[
0.15363858647876277,
-0.09769932608803653,
-0.4219214562857579
],
[
1.0917043249286045,
0.23398793459617193,
0.016451256917287552
],
[
0.3440651105015938,
0.5120953757828856,
0.01480042884589587
],
[
-1.9963922789651207,
0.3320640947471047,
0.07161321574559568
],
[
0.3911307743111417,
-0.39586830266228146,
0.07587417259486796
],
[
0.13811293635923338,
-0.06494338292464542,
0.27824924180646843
],
[
0.22997198493393803,
0.07297094583872324,
-0.6607692060060694
],
[
-0.16154516354295792,
0.5143459727753263,
-0.527121037784441
],
[
0.5589719720994267,
-0.14644274707749835,
0.4644295527753534
],
[
-1.9520177914436438,
-1.4543323073869254,
3.3835015524853467
],
[
-0.12299360789325256,
0.3761272280025754,
-0.15763719049943647
],
[
-0.48928152072078335,
-0.1458785800857516,
0.19088141347274828
],
[
0.05296188101691152,
-0.4721136719865385,
1.246284346103049
],
[
-0.5586424049097822,
-0.9763427993218564,
0.8972249917552241
],
[
0.06362077775567733,
-0.13710862371289564,
-0.6655912943598153
],
[
0.19501921626694288,
-0.46622916308722806,
1.6273030450256114
],
[
0.36427711932966034,
-0.21837425534572436,
0.5072082412732886
],
[
-0.12812965235923882,
0.28472697164713906,
-0.8809244250989909
],
[
0.5012326677557869,
-0.7377101355568919,
-0.8451663850225618
],
[
-0.16398005797697626,
0.8041352699118207,
0.5165488692534763
],
[
0.32525853228094553,
-0.8949917404043435,
0.7749642372178915
],
[
-0.5976440799579759,
0.8186535718977391,
-0.17461033440716767
],
[
-0.4846935985281006,
1.8627397743331024,
0.34367743541272255
],
[
-0.22793647389684416,
-0.08757727695556006,
-0.30149413606134245
],
[
0.15150984261828265,
-0.03923675185543866,
-0.004390095150688256
],
[
0.22244701198406805,
0.7692228298614531,
0.6941292111367957
],
[
-0.7545007165872015,
-1.1834280774991393,
-0.459282233642353
],
[
0.8126216250451667,
0.9120294968268866,
0.6857729483151513
],
[
-0.7439849213913077,
-0.8562459135691635,
0.7200132447550598
],
[
-0.3700076856601237,
0.3143047596356557,
-0.8865574221956781
],
[
0.8053538012314273,
0.4299837104829562,
-0.9230960161423178
],
[
-1.0020924042180286,
-0.26461556754012194,
-0.3965131268872833
],
[
0.8373868647827954,
0.5007556626128804,
-1.1606662593617179
],
[
-0.3525462619424719,
-0.45629011047321205,
1.311343511185109
],
[
0.041521476397649214,
1.5710381202145918,
0.007692401755030132
],
[
-0.5379013540141284,
0.6265852829012317,
-0.1913089835372081
],
[
-0.11238631443812844,
-0.20056635243790674,
-0.4768230136701429
],
[
-0.37690431274447406,
-0.055704226947585034,
0.5141595071285537
],
[
-0.12855635514162064,
-1.2014632083113959,
0.5327280164187876
],
[
0.5111587111386326,
-0.5786506024495159,
1.3007930247060948
],
[
1.8803629461583033,
-0.6731409848489085,
-0.13653101384893976
],
[
1.0435181326742653,
1.1953662153029727,
0.33923304840395074
],
[
-1.8469682497444566,
-0.5678919682717788,
-0.6058182135432376
],
[
-1.920769618172876,
-0.2575142618853608,
-0.3417824240722666
],
[
-0.8478549594643987,
-0.6040316124625331,
-1.9130464712681805
],
[
0.7270815936908565,
-0.09150779933310983,
-0.02569366520214049
],
[
0.05558280745666338,
0.9248219074775614,
-0.548165637407399
],
[
-0.44243094286658247,
-2.307399632140175,
-0.39770824159078366
],
[
0.6064079653562856,
1.1499293072359311,
-0.7200435996277902
],
[
1.034797611379856,
0.7656236092377038,
0.9539365668364199
],
[
-1.8703761930299967,
0.13866973145331699,
0.3004885224918877
],
[
-0.09402291735934423,
-0.5798040876132717,
-0.008010000451998076
],
[
1.1883542397022469,
-0.5484908681866534,
-0.9531126488623085
],
[
1.7254013208695334,
0.9711521160849553,
0.22496213001030252
],
[
-0.6084374054188335,
-0.5083010166915836,
0.7837498046681517
],
[
0.9813036528080843,
1.1023198575634698,
-0.3453590953619875
],
[
1.8501685206123204,
-0.3497007094445149,
0.05999337046439271
],
[
-1.7613761814654656,
0.2972336128531092,
-1.366680444172656
],
[
0.040975782514164144,
-1.1610868911695538,
1.331282326158602
],
[
0.07689930001107798,
-0.6234760766515591,
0.864910061528502
],
[
-0.5812437758627715,
-0.21686041447855464,
-1.5730632238667497
],
[
0.08695066565419649,
-0.8411118413078564,
-0.011076970064471432
],
[
-0.2886540248963768,
-0.5842142169799621,
-0.30614580348675907
],
[
-0.6450410455213242,
2.281355151337479,
-0.6943156767835682
],
[
1.192764369068937,
-0.1316373747237578,
-0.16059679059065196
],
[
-0.39505782756037944,
1.4775971491295934,
1.871481977679462
],
[
-0.015105668773252146,
-0.13057625510131027,
1.0002017292879628
],
[
-0.5070477940888564,
-0.385231521616505,
-0.02479980092843756
],
[
-0.3684045147389187,
0.0433918569270896,
0.7747690987503387
],
[
0.12530404734907616,
-0.41289868718716144,
0.7215396612123606
],
[
0.28418492034838166,
-0.2234070932444272,
-0.10062943858859962
],
[
0.12158861092687334,
-0.5737721407606993,
-0.23617088358652782
],
[
0.06409561469338884,
0.5197708221732904,
0.03381233609851345
],
[
0.5538940355326673,
0.14392849633334193,
-0.6401452381909473
],
[
0.40737279942710886,
0.26988517344612206,
2.3432270547828455
],
[
-0.48833618325575046,
0.08236404438463074,
0.39308996452537054
],
[
0.4128228000053355,
0.5512661708362913,
-0.4748759654050063
],
[
-1.5128998661150665,
-0.41872422090516714,
-0.2755732429547629
],
[
-2.082539407774039,
1.6661356000685927,
-0.8590125433980214
],
[
2.4891299187667815,
-0.2705651225952833,
0.08859893524345804
],
[
-1.6629743568942394,
1.251518393443851,
-0.36641627057507653
],
[
0.3306083617791617,
-1.1870923442787396,
-0.8047380309560388
],
[
0.4612509639594399,
0.15991857600564668,
-1.2850605278109597
],
[
0.44274750082505687,
0.9780166537324192,
1.072082067913586
],
[
1.659617975252334,
-0.7082398905460487,
1.523537080801882
],
[
-0.4914150346326926,
-1.1607139598760086,
0.2083181196511768
]
] |
[] | null | null | null | null | null | null | 4.258765
| 1.512289
| null |
CO_8426681647858925313651133
|
8426681647858925313651133525575488018103753813631446406767770903302777990230187211094050025393378681300364076965357563321412495653230543640891140465236264
|
1749185500617983430910849049135804243479508665616289181441083219347395451252500058444548225436627572102595054337529978076903166101892020589333741903712586
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
6.6834,
-1.47669,
3.08977
],
[
6.074,
-0.529701,
2.26427
],
[
5.81306,
0.765868,
2.78116
],
[
6.38722,
1.02109,
4.05696
],
[
7.047,
0.0633208,
4.8753
],
[
7.22475,
-1.22624,
4.34303
],
[
4.79504,
1.65728,
2.20076
],
[
4.00136,
2.2057,
3.16106
],
[
3.05595,
3.2082,
2.86726
],
[
3.09283,
3.80494,
1.49059
],
[
3.8172,
3.08499,
0.545862
],
[
4.72944,
2.07276,
0.868644
],
[
2.18584,
3.81465,
3.89932
],
[
1.61068,
5.01247,
3.58766
],
[
1.59511,
5.54287,
2.27513
],
[
2.2048,
4.93206,
1.19526
],
[
0.582841,
6.51809,
2.17571
],
[
-0.147659,
6.55592,
3.36522
],
[
0.541253,
5.62272,
4.29892
],
[
-1.49991,
6.78712,
3.49802
],
[
-2.19084,
7.08351,
2.23862
],
[
-1.50423,
6.90608,
1.06636
],
[
-0.0374004,
6.65578,
0.935167
],
[
0.542814,
6.11258,
-0.206317
],
[
1.74621,
5.34146,
-0.103835
],
[
-2.13657,
6.13909,
4.63787
],
[
-1.52763,
5.26565,
5.49635
],
[
-0.0809001,
4.86898,
5.2931
],
[
0.574316,
3.69058,
5.71993
],
[
1.74654,
3.17119,
5.12254
],
[
5.6587,
1.64318,
-0.23525
],
[
5.91562,
0.337137,
-0.753744
],
[
6.79315,
0.20594,
-1.80491
],
[
7.26571,
1.3279,
-2.50162
],
[
6.94889,
2.59364,
-2.06181
],
[
6.27869,
2.72,
-0.819807
],
[
5.25098,
-1.17916,
1.05659
],
[
4.54566,
-2.31838,
1.3764
],
[
3.88164,
-3.17574,
0.419703
],
[
3.82881,
-2.71444,
-0.926314
],
[
4.47092,
-1.5118,
-1.22399
],
[
5.12906,
-0.756422,
-0.272386
],
[
3.07483,
-3.34859,
-1.96586
],
[
2.68322,
-4.65967,
-1.61348
],
[
2.73146,
-5.18882,
-0.265083
],
[
3.24037,
-4.49922,
0.833782
],
[
1.72913,
-6.17386,
-0.207308
],
[
1.10813,
-6.36447,
-1.49141
],
[
1.79229,
-5.40205,
-2.40799
],
[
2.62067,
-2.91834,
-3.28321
],
[
1.67296,
-3.66767,
-4.01681
],
[
1.1229,
-4.93195,
-3.53046
],
[
-0.23455,
-5.50265,
-3.79753
],
[
-0.785881,
-6.48771,
-3.00953
],
[
-0.207058,
-6.73733,
-1.5976
],
[
2.74004,
-5.04018,
2.04899
],
[
1.83848,
-6.06892,
2.10154
],
[
1.07869,
-6.54407,
1.00187
],
[
-0.166262,
-7.18236,
0.872518
],
[
-0.831994,
-7.25772,
-0.382537
],
[
0.141124,
6.29186,
-1.16873
],
[
2.11582,
4.84845,
-1.03692
],
[
2.13351,
2.24583,
5.54874
],
[
-0.0899824,
3.06098,
6.36701
],
[
-2.16412,
4.62279,
6.13581
],
[
-3.16665,
6.2372,
4.7558
],
[
-3.25838,
7.37043,
2.21395
],
[
-2.0616,
7.0298,
0.11998
],
[
-0.878223,
-5.10713,
-4.57219
],
[
-1.74171,
-6.99906,
-3.14655
],
[
-1.88909,
-7.57269,
-0.494971
],
[
-0.618841,
-7.62058,
1.64686
],
[
1.64545,
-6.51751,
3.09217
],
[
3.27213,
-4.71101,
2.95192
],
[
2.9457,
-2.02553,
-3.88444
],
[
1.49607,
-3.16653,
-5.01436
],
[
4.06952,
1.91299,
4.2272
],
[
3.74432,
3.41049,
-0.557271
],
[
4.38494,
-2.5923,
2.40707
],
[
4.49708,
-1.15477,
-2.22691
],
[
6.05961,
3.70786,
-0.320765
],
[
7.29656,
3.36055,
-2.74609
],
[
7.65862,
1.35256,
-3.54207
],
[
7.16072,
-0.827284,
-2.04757
],
[
6.32864,
1.95001,
4.53214
],
[
7.46426,
0.359592,
5.84995
],
[
7.65391,
-2.03531,
4.93043
],
[
6.71965,
-2.50301,
2.6297
],
[
0.664991,
1.86706,
-0.956154
],
[
-0.140444,
2.65536,
-0.0640791
],
[
-0.071305,
2.07185,
1.2519
],
[
0.643691,
0.775906,
1.19041
],
[
1.0466,
0.657328,
-0.197209
],
[
1.08908,
-0.560526,
-0.883324
],
[
0.542084,
-1.75074,
-0.204707
],
[
0.12162,
-1.62936,
1.08946
],
[
0.177807,
-0.39055,
1.82767
],
[
-1.00477,
-0.269534,
2.67357
],
[
-1.68903,
0.982433,
2.80095
],
[
-1.22566,
2.1639,
2.04496
],
[
-2.39435,
2.95506,
1.62113
],
[
-2.37149,
3.61532,
0.376595
],
[
-1.2291,
3.45167,
-0.453278
],
[
-1.64261,
3.29553,
-1.81584
],
[
-3.03083,
3.43003,
-1.86907
],
[
-3.48959,
3.5443,
-0.476793
],
[
-4.62268,
2.83149,
-0.0305084
],
[
-4.73464,
2.12715,
1.22628
],
[
-3.58883,
2.17992,
2.06269
],
[
-3.15594,
1.03254,
2.80744
],
[
-3.91143,
-0.218739,
2.64843
],
[
-3.20155,
-1.45933,
2.42557
],
[
-1.761,
-1.48214,
2.4689
],
[
-1.08072,
-2.30737,
1.52343
],
[
-1.83359,
-3.09548,
0.652941
],
[
-1.37348,
-3.25592,
-0.732323
],
[
-0.20337,
-2.55171,
-1.15681
],
[
-0.182603,
-1.86678,
-2.41403
],
[
-1.28993,
-1.87259,
-3.25742
],
[
-2.4023,
-2.60026,
-2.81468
],
[
-2.49139,
-3.23288,
-1.61303
],
[
-3.67373,
-3.14466,
-0.801979
],
[
-3.25432,
-3.07186,
0.625927
],
[
-3.94527,
-2.22815,
1.46937
],
[
-5.09341,
-1.51169,
0.98791
],
[
-5.07317,
-0.290442,
1.73091
],
[
-5.50037,
0.877513,
1.02067
],
[
-5.81746,
0.779208,
-0.43022
],
[
-5.324,
2.00702,
-1.06422
],
[
-4.89672,
1.94222,
-2.3838
],
[
-3.72676,
2.66683,
-2.8434
],
[
-3.04201,
1.81235,
-3.79643
],
[
-3.79056,
0.548037,
-3.88801
],
[
-4.96085,
0.644861,
-3.05136
],
[
-5.44873,
-0.532448,
-2.43066
],
[
-5.9515,
-0.443406,
-1.06505
],
[
-5.54091,
-1.63685,
-0.377157
],
[
-4.78588,
-2.47046,
-1.27392
],
[
-4.74623,
-1.80359,
-2.5477
],
[
-3.54365,
-1.84521,
-3.26311
],
[
-3.09637,
-0.692201,
-3.96067
],
[
-1.71081,
-0.698435,
-3.9898
],
[
-0.930569,
0.452633,
-3.87922
],
[
-1.64912,
1.74909,
-3.68961
],
[
-0.949243,
2.48036,
-2.67906
],
[
0.210537,
1.73086,
-2.29804
],
[
0.193493,
0.494388,
-3.02443
],
[
0.617402,
-0.620968,
-2.28172
]
] |
[
false,
false,
false
] |
C120H28
|
C30H7
|
A30B7
|
[
"C",
"H"
] |
[
0.8108108108108109,
0.1891891891891892
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 148
| 2
| 0
|
[
0,
0,
0
] |
[
"md22_buckyball-catcher_2390"
] | null |
data/MD/2961/MD_7890667458612317251312961.json
| null | null | null |
{"basis-set": "light", "thermostat": "Nos\u00e9-Hoover, effective mass=1700/cm", "hash": "7890667458612317251312961339601979772712227171218720793950751378133659527318060406299244235912932892356919559939561599348145732565767944749410529436160118", "id": "MD_7890667458612317251312961"}
|
PO_1002948115139536199642270
|
10029481151395361996422707937629251397909881028360821778433613518962880043100728414833173576268492197136017206019375384697740465985651086410340288093828945
| 2025-04-16T16:52:26
|
DS_7g8q68fszjvs_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -124,780.283526
|
[
[
0.003793426763068044,
-0.4025494101502459,
1.0634526112373681
],
[
1.7687307334870064,
-1.9212899874196832,
0.10562498335794795
],
[
0.8848315308604344,
0.14680743919130235,
1.1742348874722135
],
[
-0.4207762103017432,
-2.676801087627769,
-0.7604372624111929
],
[
1.0124607614606604,
2.66737806785017,
1.6914255454634188
],
[
-1.8612393763381416,
-0.4175963205627128,
-2.7912996675668946
],
[
-1.4702902976223435,
0.7976479999682918,
-0.40016915448714235
],
[
0.05239424489685275,
0.4945025588304148,
0.3192686486091566
],
[
1.8303814800024796,
-0.690499635640316,
-1.7960934830482806
],
[
1.062646038904817,
-0.8907203761701351,
-0.8686870749782436
],
[
-1.128867361971413,
-1.2769124126880382,
1.7303231466622508
],
[
-0.14195369504170893,
1.7995973026434482,
0.4356271149645794
],
[
-0.6152152148584962,
-1.3851882437174294,
0.45658932279012615
],
[
-0.6134199409570116,
1.2797224066207966,
-0.5807580978990847
],
[
-0.18558101905297877,
1.1333078462108335,
0.4517759072571603
],
[
-0.11623271045411106,
0.6020195180415455,
-0.35094569286750094
],
[
-1.108477560317354,
-0.6317412748550122,
-1.7087364957405355
],
[
-0.6229340253528017,
-1.4228889956486053,
0.20442835953129357
],
[
-0.8981529835786967,
0.4495296466751096,
0.9584204151797412
],
[
0.6315417999770695,
1.4470254558796753,
-0.4526171708728318
],
[
-1.86403636103973,
0.2733863911950559,
1.3934621147416626
],
[
2.5378494894990977,
1.0504910805814809,
-0.6610770911437636
],
[
1.5441697214377843,
-0.39175478376627115,
0.4991728728205087
],
[
-1.6491628898019006,
0.2451537577095357,
-0.827707996792183
],
[
0.31424318260811684,
-1.1316643466730014,
0.6033464596209038
],
[
-1.4472336035783981,
-0.43061726004094386,
-0.010615966275904228
],
[
0.6974942655994817,
1.1009625611113811,
-0.11582031782601643
],
[
0.1535301762190113,
-1.993339446050519,
-0.21935948778634584
],
[
0.5189946047134698,
1.7024964011892403,
-1.732309222620898
],
[
0.14276460378465003,
0.2907853706030909,
0.9250907649217454
],
[
0.8917697874845294,
0.4029704755991206,
0.33359441397375655
],
[
0.011364430709228466,
-0.550073657979025,
-0.4329888428832672
],
[
2.2949584707310953,
-0.36703594361981606,
-2.0437718988869085
],
[
-0.3344074909218927,
-0.06060220248315704,
1.405118385870142
],
[
0.8730581766514234,
-0.7866855545022219,
-1.8690796063233688
],
[
-1.5633930286969173,
0.6955688993862953,
0.9814380815301761
],
[
-1.5465070466380262,
0.3671820806499611,
0.1588730674606034
],
[
1.5117333717201407,
1.662367259439631,
-2.500291839110794
],
[
-0.7592577587850967,
-0.22408660875254952,
0.424126520969103
],
[
-0.14350916544862322,
-1.6085090423950945,
1.2035967222233053
],
[
0.2516457977044935,
0.7945084388458888,
-2.2930157588763485
],
[
0.4325569364084174,
2.0132262240993306,
0.6256052541530783
],
[
-0.18867808335355912,
1.2111203942500581,
0.37733101552685594
],
[
-1.1022461385868387,
-2.7822929431867416,
0.11001256339060997
],
[
0.2790514777286294,
0.6419318392716516,
-0.545542109121413
],
[
1.727556516833393,
0.7788800158001151,
-0.8606343608839034
],
[
-2.228568027659287,
-0.59137363053395,
1.058999117766777
],
[
0.41278680779909793,
-0.14831304087873093,
-2.4954957692193886
],
[
0.04720963263449784,
-0.8635094009725128,
1.3477606856408275
],
[
0.9516209236881281,
1.8254900090824928,
-0.5857623154892132
],
[
-0.4582501679695189,
-0.8971903004721036,
0.3427919404110724
],
[
-1.4582003854548582,
-0.46136804703997153,
-0.38079884291578636
],
[
-0.47714824444939735,
0.40231264214294865,
-0.06534883729611597
],
[
0.684870974954019,
0.39594592440826354,
0.3994571159010946
],
[
-0.11459528189082466,
-0.04222093939356578,
-0.49337075571860933
],
[
-1.0045641581403624,
0.10088962321200316,
0.4534844529508436
],
[
0.9850763298474359,
1.4962870779107493,
0.780991847660074
],
[
2.402670568409779,
0.8932224849651993,
-0.9643873158764629
],
[
-0.6662981292533949,
-1.3909816879985486,
-0.29040897018123385
],
[
0.08215849853214192,
0.3815108815018341,
-1.1990001272098423
],
[
0.3442108138906998,
0.16732776679810205,
1.156373213075559
],
[
0.6847842467462179,
0.22285463456073365,
0.22257276788537977
],
[
-0.34172258160888375,
0.3661677942597262,
-0.003369655394109887
],
[
-0.258483883248578,
-0.3136954939758524,
0.4844681051878175
],
[
0.3866408549932743,
-0.01385088506278458,
0.259645173951036
],
[
1.121499800718702,
-0.16954627435365638,
-0.23104091009508768
],
[
0.05446011080667702,
-0.5372292104036693,
0.015152371913153086
],
[
-0.801750244197288,
-0.26536273105032915,
0.511475269097107
],
[
0.43685431910496614,
-0.1427780466568592,
0.9624359312009361
],
[
1.1891911669075281,
0.2219014915569986,
0.46358395274929187
],
[
-0.23051663807892947,
0.11039850391532526,
0.9674444852014547
],
[
-1.313516052790529,
-0.21497537688199586,
1.0413846187623563
],
[
-0.0018752416454876433,
-0.526097644932387,
0.21701218884220672
],
[
-0.3206038293682559,
-1.1517289175478056,
-1.4722460187082604
],
[
0.5517388395688079,
0.2488887079784938,
0.8768872270258458
],
[
-0.3151169693017138,
-0.354969881709476,
-0.7765903911141638
],
[
0.007626965322244138,
-0.34960617569801167,
0.5511881154492703
],
[
-0.07093370023747338,
0.16860223781174047,
-0.1521694106386107
],
[
-0.6651749989623696,
-0.8646065128011979,
1.1195354068120054
],
[
-0.3766037995044429,
-0.7779173326935218,
1.3573745074755887
],
[
-0.35686359212681484,
0.15876769268812493,
0.14466395153549602
],
[
0.4912762695002107,
-0.09943735937237229,
-0.20978556092717288
],
[
-0.14018877601295476,
0.6907424746221594,
0.24768058404382326
],
[
-0.50584660841081,
-0.6894979248402123,
0.21677021714244143
],
[
0.09480607307578895,
0.7268517639401835,
0.29365303879403715
],
[
-0.3276461598417122,
0.10931787044612247,
-0.051315779632845004
],
[
0.4892771843103933,
-0.310451425363049,
0.6416152813131774
],
[
-0.2899011765245578,
0.5831387872032273,
-0.07876135463256945
],
[
-0.15596376972991258,
-1.6893961054008708,
0.6907988479572301
],
[
0.6282764829533549,
0.25407462116396573,
-0.433697412341003
],
[
-0.8193994344848294,
0.563447147621968,
1.7398589131099915
],
[
2.2826647472752772,
1.7732059090095476,
-3.064831762151057
],
[
-0.19142823482293475,
-0.35373834115869923,
1.0982869959007147
],
[
-0.3473260911149184,
-0.2519666920733579,
1.2841889093225578
],
[
0.007423631039054256,
0.6241742387243587,
0.6831537564395556
],
[
0.6259044664699923,
0.7996080574645986,
-0.38322072811863445
],
[
-0.9541317053039726,
-1.86549773134118,
2.782553127810145
],
[
-1.3458743471211516,
0.2350351777053713,
-0.4152646326959779
],
[
0.4045094676465527,
-1.9762713347552454,
0.35243438255440834
],
[
-0.04817535122836404,
-0.8763451757270885,
-0.21194986335285146
],
[
-0.9024547026856355,
0.8987860994956455,
-0.7193541103757708
],
[
-2.153049440716404,
0.1953873775090589,
0.7542231863222378
],
[
0.33055155480305193,
-0.27421638014371325,
0.21519002919630378
],
[
0.2598927829843083,
-0.28431544630112243,
-1.9119320137979352
],
[
1.039389869982929,
0.7052217489145673,
0.00017028736688931754
],
[
2.6339573529739826,
0.512060684499765,
-0.27230705864897015
],
[
-1.0593763854707123,
-0.5359543057489918,
0.2650162518601634
],
[
0.2928078724090146,
0.505482349938045,
0.7616427844996293
],
[
1.5508304477969155,
1.4399007336088079,
-0.6211344150409271
],
[
-1.108108965434199,
-0.027666905386033083,
0.7356069765177131
],
[
-0.3790772879909328,
0.6650665887026181,
-0.8482625820410642
],
[
-0.6922472090275099,
-0.1661400239922648,
0.09333429538940281
],
[
0.6386491766063768,
0.5149010333052539,
0.6647240122818034
],
[
1.487700985338432,
0.21701305612428473,
-0.48619399652306117
],
[
-0.22549680941139677,
-0.6569705105043773,
-1.6617905168577534
],
[
-0.11604234203798747,
0.4148596119655463,
-0.04273137826057966
],
[
-0.5610924767801657,
0.3613179528794839,
-1.5693209017001282
],
[
-1.737205029951275,
-1.4619513804422595,
-0.021635392174499574
],
[
-0.32892800275301376,
0.59941767180751,
0.3418934361782521
],
[
1.6176415226765593,
0.45385304783399877,
0.4569882725460116
],
[
0.24612684820106503,
0.0879029413758535,
-0.7951849188667381
],
[
0.6747281110516703,
-0.48293301590973653,
2.281151340049146
],
[
0.44711426608784655,
-0.19658943046918334,
-0.4394561653390018
],
[
-0.7826093287355661,
-1.0048590340468864,
-1.4299746902259622
],
[
1.6382481448501212,
0.6445033306329568,
1.2255476316177856
],
[
0.2460982278924906,
0.20945902922480142,
1.1892909043464996
],
[
0.044491570602008645,
-0.4277838494920791,
-0.17257178788280078
],
[
0.3446167019032093,
-1.2488861923370849,
-1.6011544903735537
],
[
0.29763429717315065,
-0.2943828566626842,
0.5881343319725756
],
[
0.3511889654903833,
-0.34840976007139424,
-1.4951162471054331
],
[
-0.9139418538089027,
-1.4636555897255528,
-0.29847382622466617
],
[
0.19739123275030532,
-0.3415634353475686,
-0.09744738064437407
],
[
0.6838042179980645,
1.3825994067145642,
0.13942773598949937
],
[
-1.1462563676355508,
-0.008880664930114187,
1.2539728017246243
],
[
-0.7673972010872381,
-0.44805093073209934,
-0.5993266071893188
],
[
0.404532884262659,
0.7879170950529987,
1.1158234395181144
],
[
-0.3753857018258752,
-0.09086037326187398,
-0.8775290157635746
],
[
-1.0307777589482712,
0.5715388894098187,
-0.7688629077990781
],
[
-0.48495378315150417,
1.3254758726463123,
-0.24235633936690845
],
[
1.173905320282569,
0.30923202676136424,
-0.8199371493731968
],
[
-1.0741331900280842,
0.17653873610762708,
1.645546323536591
],
[
0.5809402271354672,
-1.2569952797664958,
0.23790111133216152
],
[
0.6539740509248464,
-0.6725945971397611,
0.25416698670527405
],
[
-1.4381748422735643,
-1.4245541772383878,
-0.5790495522054014
],
[
-0.9037512893922633,
0.32436089533020324,
0.5194282457524758
],
[
-0.46674519592364516,
0.5101960280320396,
0.11626826901930956
],
[
-0.25849775976182626,
2.7056512259528334,
-0.822517313555282
],
[
0.6406699438481445,
-0.7364178852606541,
-0.27867247546053825
]
] |
[] | null | null | null | null | null | null | 4.212839
| 1.504535
| null |
CO_1072994286658314143977575
|
10729942866583141439775753240625332628169451542623230713568201221115409987717932708231602793177959614090000506166457987101820411309764620505655611022027970
|
9534969815906239285529873504566119101259814024103105736845667329789734116455705329881468542944941105013872934872873022267764359060193440527663281055927923
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
7.19083,
-1.27499,
2.71593
],
[
6.0169,
-0.581714,
2.28925
],
[
5.73924,
0.71077,
2.71326
],
[
6.6063,
1.29217,
3.69541
],
[
7.64307,
0.468874,
4.18723
],
[
8.01719,
-0.772107,
3.75932
],
[
4.64555,
1.50718,
2.18418
],
[
3.61358,
1.94581,
3.00954
],
[
2.75562,
3.04247,
2.75611
],
[
2.97122,
3.73003,
1.47147
],
[
3.99832,
3.24828,
0.567029
],
[
4.73192,
2.07223,
0.886308
],
[
1.76022,
3.45641,
3.68549
],
[
1.1879,
4.65219,
3.39539
],
[
1.35446,
5.31326,
2.12269
],
[
2.11476,
4.82221,
1.07859
],
[
0.242558,
6.19434,
1.93406
],
[
-0.664398,
5.98939,
3.00675
],
[
-0.0734186,
5.02851,
3.89936
],
[
-2.06235,
5.94266,
2.81534
],
[
-2.51812,
6.45247,
1.51823
],
[
-1.71591,
6.58984,
0.44105
],
[
-0.290317,
6.41119,
0.613983
],
[
0.639003,
6.08062,
-0.452619
],
[
1.76293,
5.32246,
-0.250085
],
[
-2.83632,
5.30257,
3.83291
],
[
-2.28801,
4.37723,
4.71905
],
[
-0.839,
4.21943,
4.76856
],
[
-0.175015,
2.94061,
5.19178
],
[
1.04059,
2.57815,
4.58755
],
[
5.88175,
1.73494,
0.078849
],
[
6.18301,
0.437366,
-0.301671
],
[
7.23152,
0.332582,
-1.17765
],
[
8.1008,
1.34798,
-1.6317
],
[
7.96592,
2.57967,
-0.938713
],
[
6.86465,
2.72485,
-0.165434
],
[
5.27343,
-1.3123,
1.24901
],
[
4.32739,
-2.34448,
1.52704
],
[
3.64323,
-2.89399,
0.426136
],
[
3.86295,
-2.3456,
-0.963293
],
[
4.717,
-1.29536,
-1.10511
],
[
5.39676,
-0.802005,
-0.0386076
],
[
3.40573,
-3.07192,
-2.14306
],
[
2.89158,
-4.26627,
-1.82905
],
[
2.54425,
-4.7621,
-0.493719
],
[
2.66916,
-4.02526,
0.669557
],
[
1.55155,
-5.71369,
-0.649988
],
[
1.26459,
-5.85741,
-2.00746
],
[
2.12914,
-5.00896,
-2.78751
],
[
3.17274,
-2.7041,
-3.49892
],
[
2.54486,
-3.43348,
-4.47005
],
[
1.92107,
-4.67685,
-4.12013
],
[
0.775081,
-5.38025,
-4.7643
],
[
-0.157911,
-6.12925,
-4.01643
],
[
0.0728868,
-6.31864,
-2.56735
],
[
1.83232,
-4.34198,
1.77482
],
[
0.692026,
-5.20224,
1.54105
],
[
0.466594,
-5.86016,
0.30314
],
[
-0.741256,
-6.26874,
-0.278321
],
[
-0.925235,
-6.64583,
-1.59535
],
[
0.281211,
6.15565,
-1.52765
],
[
2.09262,
4.80251,
-1.15597
],
[
1.46829,
1.57336,
4.76345
],
[
-0.745531,
2.19966,
5.71935
],
[
-3.0007,
3.76762,
5.28137
],
[
-3.96366,
5.39883,
3.82444
],
[
-3.56922,
6.76712,
1.41854
],
[
-1.94076,
6.9527,
-0.577438
],
[
0.504835,
-5.16025,
-5.83577
],
[
-1.14261,
-6.4484,
-4.47701
],
[
-1.84901,
-6.98821,
-2.08828
],
[
-1.58459,
-6.31245,
0.346712
],
[
-0.128053,
-5.05299,
2.24615
],
[
1.91931,
-3.7052,
2.7373
],
[
3.38723,
-1.72517,
-3.94449
],
[
2.42496,
-2.87598,
-5.38253
],
[
3.55983,
1.52716,
3.99907
],
[
4.19007,
3.73959,
-0.379892
],
[
4.32702,
-2.6321,
2.54244
],
[
4.91165,
-0.821812,
-2.13279
],
[
6.75325,
3.69305,
0.315318
],
[
8.57606,
3.46801,
-1.0643
],
[
8.88055,
1.01132,
-2.3351
],
[
7.52522,
-0.601585,
-1.64567
],
[
6.37664,
2.25915,
4.08604
],
[
8.31845,
0.916112,
4.9379
],
[
8.95029,
-1.2502,
3.96702
],
[
7.41959,
-2.28835,
2.32417
],
[
0.935977,
1.37859,
-1.17642
],
[
0.351275,
2.36462,
-0.286948
],
[
0.332773,
1.84659,
1.03233
],
[
0.760687,
0.479178,
1.05473
],
[
1.17655,
0.189866,
-0.346041
],
[
0.932902,
-1.1123,
-0.7884
],
[
0.320944,
-2.1339,
0.122487
],
[
-0.0507325,
-1.82136,
1.43689
],
[
0.213716,
-0.448967,
1.83757
],
[
-0.780965,
-0.0655915,
2.82252
],
[
-1.27162,
1.26895,
2.80905
],
[
-0.682205,
2.25615,
1.93947
],
[
-1.78096,
3.03111,
1.47842
],
[
-1.7444,
3.53234,
0.178358
],
[
-0.678421,
3.21258,
-0.702779
],
[
-1.23237,
2.99285,
-1.98109
],
[
-2.67971,
3.22107,
-1.92578
],
[
-3.04539,
3.56443,
-0.574099
],
[
-4.22836,
3.15764,
-0.0337637
],
[
-4.24547,
2.60701,
1.30327
],
[
-3.06905,
2.52668,
2.03746
],
[
-2.70377,
1.4271,
2.85161
],
[
-3.63548,
0.379188,
2.98028
],
[
-3.12919,
-0.955414,
2.98128
],
[
-1.7603,
-1.17447,
2.88217
],
[
-1.29725,
-2.2543,
2.07726
],
[
-2.17607,
-3.04038,
1.3607
],
[
-1.805,
-3.39592,
-0.0350387
],
[
-0.591165,
-2.95279,
-0.599997
],
[
-0.567003,
-2.41519,
-1.99046
],
[
-1.73912,
-2.42251,
-2.78283
],
[
-3.0296,
-2.92797,
-2.2139
],
[
-3.01724,
-3.36092,
-0.849171
],
[
-4.10685,
-2.98092,
-0.00249392
],
[
-3.60213,
-2.78221,
1.39577
],
[
-4.06821,
-1.75848,
2.23671
],
[
-5.18985,
-0.931728,
1.7068
],
[
-4.8777,
0.412705,
2.15442
],
[
-5.20417,
1.54523,
1.39706
],
[
-5.78491,
1.38397,
0.0854029
],
[
-5.17786,
2.37188,
-0.824982
],
[
-4.77877,
2.00946,
-2.10818
],
[
-3.53593,
2.50707,
-2.71837
],
[
-2.99489,
1.4498,
-3.57867
],
[
-3.91449,
0.275397,
-3.56919
],
[
-4.95655,
0.658339,
-2.65435
],
[
-5.49524,
-0.284946,
-1.76988
],
[
-5.94504,
0.0523473,
-0.442161
],
[
-5.64696,
-1.09638,
0.415914
],
[
-5.10177,
-2.15633,
-0.427855
],
[
-5.06872,
-1.6905,
-1.79064
],
[
-4.08284,
-2.06054,
-2.6904
],
[
-3.45918,
-1.0519,
-3.64762
],
[
-2.0443,
-1.22296,
-3.62271
],
[
-1.15961,
-0.131482,
-3.66313
],
[
-1.58999,
1.26364,
-3.63523
],
[
-0.652169,
2.02983,
-2.87015
],
[
0.404303,
1.11741,
-2.44229
],
[
0.0781124,
-0.260295,
-2.89397
],
[
0.325944,
-1.31349,
-2.06028
]
] |
[
false,
false,
false
] |
C120H28
|
C30H7
|
A30B7
|
[
"C",
"H"
] |
[
0.8108108108108109,
0.1891891891891892
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 148
| 2
| 0
|
[
0,
0,
0
] |
[
"md22_buckyball-catcher_2831"
] | null |
data/MD/2961/MD_7890667458612317251312961.json
| null | null | null |
{"basis-set": "light", "thermostat": "Nos\u00e9-Hoover, effective mass=1700/cm", "hash": "7890667458612317251312961339601979772712227171218720793950751378133659527318060406299244235912932892356919559939561599348145732565767944749410529436160118", "id": "MD_7890667458612317251312961"}
|
PO_1003052494906205011006362
|
10030524949062050110063629969563839083569898080105497125841173397700555306452155987498560387235219311506398675175890353642033373968801061682315476998407367
| 2025-04-16T17:39:46
|
DS_7g8q68fszjvs_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -124,779.180089
|
[
[
0.46687095182495675,
2.186621929956243,
-0.07535770611741188
],
[
-0.005734902740853454,
-1.4719598156225164,
1.6424414536973084
],
[
-2.043572424008966,
1.9463024025495455,
-0.613454632240132
],
[
0.7574798305251723,
-1.1427265295780424,
0.32563926911319274
],
[
-0.9120294968268866,
-0.2263107536416109,
-0.15039234966076437
],
[
0.8444985778224927,
0.8723209868851134,
0.5333177682318359
],
[
0.6788433645118367,
-0.05427017603159242,
0.9237594869319969
],
[
0.830040985582035,
0.22077922854805124,
1.6833424764963485
],
[
-0.020188809032479684,
-0.624633898225705,
-0.7561485525354241
],
[
-0.08142694609933893,
0.32879704315923397,
0.12901124459153787
],
[
0.964552099471285,
-0.8088316023642549,
0.27094282394025754
],
[
-2.4217681197675995,
1.3154544282348855,
1.1867280858059743
],
[
-1.7091788096003215,
-0.1818933356572723,
1.8674968165309973
],
[
2.674589518328838,
-0.2489611260320078,
-2.389982231608465
],
[
0.3712426953392126,
-1.5573350633820042,
2.0799505707711736
],
[
-0.199563340714686,
-0.5252390356751553,
0.30423908383825005
],
[
-0.9925696470014583,
1.5227868818044017,
-3.0214242941465637
],
[
-1.4512014190853022,
0.3925149565076486,
2.3189128017257827
],
[
-0.9415300967104601,
0.3826392154853275,
-1.3684019990975096
],
[
-0.49595091990069456,
1.3396689438529765,
0.1854756442805003
],
[
0.9300733004599234,
0.09204204509316513,
1.422091096136834
],
[
0.4048789298117857,
-1.2555382458754358,
0.6500539359322328
],
[
2.0553891423218777,
0.036805456642044106,
0.5814605963822744
],
[
-2.494437685084214,
0.10755381869944633,
0.10007871446906208
],
[
2.3610974020002797,
-1.0199020416900022,
-0.544961030129145
],
[
2.211829483553658,
-0.45835424181888035,
-1.9211468858768115
],
[
0.17532020478802038,
-0.3096079935421825,
0.8129121645413007
],
[
-1.591796516751806,
-1.7802785943557342,
1.0855119308916
],
[
1.5476692046225622,
0.980115476361208,
-1.7263509947449565
],
[
-0.5298616491509586,
-0.46790301749779095,
1.2189432785937253
],
[
0.5287948921950039,
-1.1328481867094873,
0.03952642406949462
],
[
1.1898893289803276,
0.7590149198032533,
-0.8347416544448594
],
[
-1.7264680778254882,
1.873242560297826,
0.09546867658339002
],
[
0.3408362193251556,
-0.0007127627665828805,
0.7464913665967621
],
[
0.8944106614120755,
1.5992464698019278,
0.3758692115843669
],
[
1.6179537442246434,
0.021755814291031517,
-1.7151457102970433
],
[
-0.3275364486588437,
-1.3330776000600864,
-1.7405917664659114
],
[
0.7862822683359465,
0.737866246330934,
0.9799203378936553
],
[
-1.1253722151970251,
-0.026379772054055676,
-1.5943549988819408
],
[
0.5856842601021922,
-2.1093687788573363,
0.9318772471821881
],
[
0.6830757010525345,
1.0484486312877628,
0.07099744547020725
],
[
-1.5425825952350227,
0.15013563416567285,
-0.9105160896007558
],
[
0.8388699171361956,
1.1073587664367188,
0.15956342399470083
],
[
-1.4475458251264826,
-0.42513083361544085,
-0.5845307749384363
],
[
-0.3390040859353556,
-0.13725259253784564,
-0.8498670538853862
],
[
2.162585207164144,
1.0786690752960861,
-0.8824161502731716
],
[
-0.2828501732303214,
-0.07020561693298243,
-1.2081412803120872
],
[
-0.11311136225534636,
-0.8965094840408642,
1.4919983680349806
],
[
0.4070844281361699,
0.6531718150026854,
0.06985003128099757
],
[
-1.9801654312855186,
-0.9215305719915066,
-2.5688548237880218
],
[
1.053431166825941,
1.0612367055280476,
0.7423631039054255
],
[
2.009527266036611,
-0.006741426956490122,
0.4093384942569227
],
[
1.7133634456267288,
-0.12398838043673215,
-1.2430623931832352
],
[
-1.306933381818419,
-1.4748652105838562,
1.3659822820998566
],
[
0.1375296891617704,
1.0400316587206575,
0.8011301375115094
],
[
-1.9101757675899613,
-0.6393169838064459,
2.0948764953337577
],
[
1.327990990672547,
0.5070738125511969,
1.2665180369830662
],
[
-2.0289673938152464,
-0.9950240552822319,
0.2757120080872447
],
[
-1.9919951588296005,
-0.8229509545942879,
-0.9821405800133657
],
[
1.2284790450414655,
0.3142687674294182,
1.302549270914069
],
[
-0.23872806479354583,
0.5439159552251407,
-0.5539157175846176
],
[
-0.12514360016464396,
0.24093052763065695,
0.8941808316614025
],
[
0.08199935227082675,
0.23670643026970017,
-0.4083840503300707
],
[
-0.4760077685168118,
-0.10687647139651907,
0.44741347840476065
],
[
1.4908318736400545,
0.288375627349335,
-0.7630607906971786
],
[
-3.1202684325775754,
0.49389112496541643,
0.42519501248921365
],
[
0.04542866888730046,
-0.1483490330849684,
-0.0045324161396900035
],
[
-0.757974181309639,
0.39484881257957855,
-0.7830299605434018
],
[
-1.0569696777042294,
0.01005487813553445,
-0.3445395137982663
],
[
-0.06286060501429994,
0.31977167221440345,
0.23364449089327927
],
[
-0.41659027335221893,
-0.07974008245760585,
0.2272292053622255
],
[
1.487215307374745,
0.33463992251879987,
-1.7381070033124073
],
[
-0.106506141949208,
-0.5340809764604862,
-0.369224963584718
],
[
0.12072566525925152,
0.515859380001457,
0.0008353010513851768
],
[
-0.13232252756538718,
-0.7404464105130193,
0.3593722055374642
],
[
0.16983204379836128,
0.8769175818985763,
-0.29230007875233865
],
[
0.03668416724343414,
0.933698539546013,
-1.105919078187219
],
[
-0.20642701108007191,
0.1775655980879931,
-0.5860268365230068
],
[
-0.09984411466695986,
-0.26745461542249377,
1.409515506005662
],
[
0.7950244716823059,
0.5752378474725393,
-0.15143569000061263
],
[
-0.5809619091874175,
-0.03645659242616383,
0.37031903992612997
],
[
-0.019676982514140982,
-1.5175138067700897,
-0.5484691861347031
],
[
-0.07905189412870343,
-0.13034729263271513,
-0.5061111294446037
],
[
0.7205292775914769,
-1.394294705536554,
-0.15604095783485566
],
[
-0.2820323262307562,
1.2741414464487901,
-0.18588803690859493
],
[
0.06718357253215007,
0.27498219021859777,
-0.9765726290725295
],
[
0.03449835622222083,
-1.038687371499739,
0.3451860725874242
],
[
0.0014621118276266917,
-2.528135930225365,
-0.3484036890968482
],
[
0.42295699108690404,
0.2309637219901446,
1.1922136449493994
],
[
0.9621887558087028,
-0.30304223457059365,
0.47757754907801325
],
[
0.2730785060573617,
-0.407745297079615,
-1.3145654641049231
],
[
-0.09045058248001336,
0.06291177465690263,
0.23198407935492554
],
[
-0.6147165276636394,
0.15539700089193184,
0.2495339658445346
],
[
1.070828845310859,
-1.764975402089215,
-1.2360200627097788
],
[
-0.2610709856872874,
-0.5265833228960736,
0.9778648793687672
],
[
-0.5850728262371938,
0.4704268083448055,
0.37677205222757726
],
[
-1.1548641422598185,
-0.30042954731058286,
-0.34364144320648504
],
[
0.8671693313417228,
-0.6398546986948133,
-1.6419167480401116
],
[
-0.3039186231104246,
-0.4254031601879365,
0.70028691389068
],
[
-1.2275423803972128,
1.3117511337617747,
-0.7841661000655974
],
[
-0.5423288290223791,
0.7895389125388809,
0.14979652687317022
],
[
-0.5097537141722535,
0.32950821446320366,
-1.3255929557268442
],
[
-0.9355068226786678,
-1.7873426068811409,
0.27909570911460807
],
[
-0.24033166935578973,
0.8691293888380297,
0.3725744069699998
],
[
0.9688885098613444,
0.6932012193133229,
0.5162453205261722
],
[
0.7895779402323916,
0.23402652864864348,
2.243741127614104
],
[
-0.6269321957324364,
-0.8387311520037138,
-1.2885079740710568
],
[
0.632673603088875,
1.8015877150124857,
-1.017395596484548
],
[
2.505716688508758,
-0.8782488598883245,
0.7896603320298026
],
[
0.23620253938237523,
0.09352553108760443,
-0.09947551978380484
],
[
-1.2300011250883764,
1.950231190362939,
0.393124655808491
],
[
0.7429658649496437,
-0.7519639165090168,
-1.2246760131293837
],
[
-0.09150953389726584,
-0.712797457866001,
0.12854854960291853
],
[
0.9756359644282767,
0.8903604541077602,
0.18875397053538515
],
[
-1.3528082673348565,
-0.2536258026885946,
1.2871506776189683
],
[
1.8406631090373102,
1.6050746053661675,
-1.1262958706101076
],
[
0.5348745395618671,
0.029813298436800747,
-0.36361321489894227
],
[
0.5412360536040841,
0.44024105561960253,
0.07086171582499838
],
[
-0.4498678866855342,
-1.4746440536539633,
-0.12982648974486902
],
[
-0.8270618716440643,
-0.7574885033459525,
0.11511738570178781
],
[
0.06192610857524215,
-1.608274876234031,
0.7721325612331829
],
[
0.05064233509926879,
-0.7091808916006915,
0.7832597902940751
],
[
-0.9946077598847862,
0.3893684571286216,
-0.5182097144328691
],
[
0.9513650754751147,
0.7767768567609363,
-0.8798750137845969
],
[
-0.1639783234128202,
-1.3463643614952283,
2.300300928331648
],
[
-0.2917931523777407,
0.3992285870735384,
1.4220390592121535
],
[
0.004730633458619615,
-0.027191678171386482,
0.16115965665928164
],
[
-0.48488006417487317,
-0.7881946253179626,
0.7176238826301371
],
[
-1.070113337596499,
-0.0865200601024636,
1.3199729678613272
],
[
-0.5474978302073298,
0.7906793884714665,
-0.6939384090796332
],
[
0.6599669700839084,
-1.107666651574413,
0.13311088697429996
],
[
-1.163072967128201,
0.5369733621906557,
-0.7446267101290366
],
[
-0.06791946137534315,
-0.23377588412809808,
-0.18965334205028345
],
[
-0.8262379536699529,
-0.397006610389672,
-0.2828423676916193
],
[
1.7635270410189352,
0.2273922543928917,
0.10744540843969486
],
[
1.1595171106083522,
-1.7125091727798871,
-1.3875125596865012
],
[
0.8833528149174242,
0.6240224643607066,
-2.42177245617799
],
[
-2.1090782393612018,
1.3667628359700674,
0.618493541113381
],
[
0.6393603479103465,
-0.3900961067920735,
-0.5830824138681565
],
[
-1.3263605003658847,
-0.13686578473105232,
-0.9106461819124576
],
[
-0.03920535624421463,
1.3558133997351673,
0.6948490552615455
],
[
1.0610285578293248,
-1.153355071444078,
-0.916162095928613
],
[
-0.3458746945573656,
1.3499419000670272,
0.9702674883653833
],
[
1.015210045647958,
0.6928499700717282,
0.8723383325266735
],
[
-0.767171707746955,
-0.504090362202836,
-1.8940876850428412
],
[
-0.8955468009342712,
0.7576966510446752,
1.7247725413629749
],
[
-0.18904017362112907,
0.3790425967078124,
-0.3144951280517793
],
[
0.6541214888781085,
1.0242948254151323,
0.5426367141600733
]
] |
[] | null | null | null | null | null | null | 3.595473
| 1.58845
| null |
CO_8017727992808624695339945
|
8017727992808624695339945033002680564567878193112887937974274428745365092434117732498065105169921230622484562905218338824498431513781818905978132526969957
|
7071751270885536389631040372986872808954228811096430127712199612309685401106305997783806485504912567285840345691800481567407787363843219143256247331829484
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
6.40357,
-1.59328,
3.01901
],
[
5.93393,
-0.736578,
1.99196
],
[
5.91588,
0.610379,
2.24511
],
[
6.35478,
1.13947,
3.48452
],
[
6.86507,
0.294419,
4.48164
],
[
6.83131,
-1.08486,
4.21898
],
[
4.9533,
1.4662,
1.38574
],
[
4.01912,
2.23975,
2.10109
],
[
3.56633,
3.49915,
1.63808
],
[
3.61073,
3.69502,
0.195212
],
[
4.27596,
2.73378,
-0.552657
],
[
5.0774,
1.68394,
0.00683454
],
[
2.98985,
4.51802,
2.48066
],
[
2.36942,
5.61976,
1.92968
],
[
2.37718,
5.77925,
0.441976
],
[
2.88211,
4.82666,
-0.429407
],
[
1.19355,
6.42495,
0.188611
],
[
0.592933,
6.81088,
1.3497
],
[
1.37891,
6.39828,
2.50918
],
[
-0.788284,
6.96821,
1.41882
],
[
-1.50384,
7.18437,
0.126422
],
[
-0.811599,
7.0324,
-1.0654
],
[
0.49531,
6.45115,
-1.0576
],
[
1.27738,
5.75232,
-2.06125
],
[
2.26477,
4.88265,
-1.72906
],
[
-1.30176,
6.94371,
2.80067
],
[
-0.588694,
6.53153,
3.89572
],
[
0.844964,
6.17222,
3.76072
],
[
1.49556,
5.06877,
4.48508
],
[
2.53867,
4.34471,
3.848
],
[
6.02278,
1.05499,
-0.832047
],
[
6.22736,
-0.343072,
-0.996171
],
[
7.25629,
-0.789654,
-1.88027
],
[
7.99105,
0.145843,
-2.63514
],
[
7.73895,
1.50278,
-2.43764
],
[
6.78717,
1.9522,
-1.52083
],
[
5.11362,
-1.39509,
0.999383
],
[
4.22934,
-2.42238,
1.38938
],
[
3.48978,
-3.23361,
0.584656
],
[
3.43292,
-2.826,
-0.804767
],
[
4.39129,
-1.96133,
-1.2507
],
[
5.30606,
-1.2879,
-0.386822
],
[
2.66523,
-3.62068,
-1.75656
],
[
2.27999,
-4.87082,
-1.35285
],
[
2.20822,
-5.21234,
0.0393564
],
[
2.62703,
-4.34915,
1.01582
],
[
1.085,
-6.03976,
0.227057
],
[
0.450854,
-6.24255,
-1.0722
],
[
1.15291,
-5.48995,
-2.00874
],
[
2.193,
-3.09366,
-2.96451
],
[
1.12138,
-3.80105,
-3.65299
],
[
0.432666,
-4.8831,
-3.04708
],
[
-0.893717,
-5.31188,
-3.31336
],
[
-1.45963,
-6.26504,
-2.55089
],
[
-0.882424,
-6.6308,
-1.24792
],
[
2.06906,
-4.45776,
2.25732
],
[
0.856114,
-5.15166,
2.42707
],
[
0.348147,
-5.94689,
1.39392
],
[
-1.00758,
-6.47305,
1.31136
],
[
-1.58583,
-6.82141,
0.0203857
],
[
0.841593,
5.51852,
-3.02369
],
[
2.61874,
4.24367,
-2.58004
],
[
2.90838,
3.50701,
4.46913
],
[
1.30239,
4.8268,
5.51413
],
[
-1.26359,
6.32843,
4.79775
],
[
-2.29885,
7.10616,
2.91679
],
[
-2.54698,
7.51146,
0.134855
],
[
-1.28931,
7.05108,
-2.01606
],
[
-1.20776,
-4.97137,
-4.28483
],
[
-2.39641,
-6.74288,
-2.8669
],
[
-2.61712,
-7.13945,
-0.034278
],
[
-1.71691,
-6.57228,
2.24537
],
[
0.34698,
-4.94712,
3.38381
],
[
2.43385,
-3.93272,
3.13155
],
[
2.51266,
-2.10932,
-3.38189
],
[
0.680204,
-3.50854,
-4.59695
],
[
3.88562,
1.88239,
3.17404
],
[
4.37467,
2.84144,
-1.61856
],
[
4.19043,
-2.59798,
2.43004
],
[
4.33932,
-1.8533,
-2.33084
],
[
6.79273,
3.03336,
-1.39053
],
[
8.33364,
2.40566,
-2.76477
],
[
8.87287,
-0.172402,
-3.18145
],
[
7.16585,
-1.81189,
-2.13323
],
[
6.31398,
2.16968,
3.72477
],
[
7.09441,
0.590525,
5.53318
],
[
7.26523,
-1.66147,
5.00914
],
[
6.46734,
-2.60017,
2.82223
],
[
-0.686909,
2.39728,
1.80722
],
[
-1.90146,
2.35849,
2.61136
],
[
-1.8909,
1.10555,
3.42121
],
[
-0.655487,
0.388766,
3.04916
],
[
0.0895924,
1.22778,
2.12251
],
[
0.765413,
0.663075,
1.07675
],
[
0.767635,
-0.786458,
0.874338
],
[
0.0809943,
-1.63829,
1.75764
],
[
-0.627424,
-1.01077,
2.89747
],
[
-1.91879,
-1.7366,
3.0635
],
[
-3.11967,
-1.0708,
3.26579
],
[
-3.07126,
0.332419,
3.51451
],
[
-4.30815,
0.86594,
2.90939
],
[
-4.28647,
2.11681,
2.27671
],
[
-3.05805,
2.93234,
2.10449
],
[
-3.04156,
3.43625,
0.758237
],
[
-4.30696,
3.10007,
0.0954382
],
[
-5.06674,
2.26756,
0.991466
],
[
-5.821,
1.21077,
0.555324
],
[
-5.94065,
-0.115215,
1.25186
],
[
-5.20782,
-0.22178,
2.41813
],
[
-4.39285,
-1.44999,
2.61189
],
[
-4.37742,
-2.50265,
1.65186
],
[
-3.14665,
-3.1421,
1.37602
],
[
-1.94931,
-2.763,
2.01007
],
[
-0.739478,
-2.74668,
1.23482
],
[
-0.700408,
-3.03791,
-0.155182
],
[
-0.0351367,
-2.14931,
-1.01088
],
[
0.703631,
-1.07848,
-0.524782
],
[
0.754665,
0.172256,
-1.24836
],
[
0.131871,
0.438837,
-2.46406
],
[
-0.62943,
-0.689301,
-2.96858
],
[
-0.720755,
-1.88999,
-2.2662
],
[
-1.93026,
-2.67401,
-2.14539
],
[
-1.93569,
-3.3714,
-0.807741
],
[
-3.14142,
-3.46208,
-0.0654164
],
[
-4.3366,
-2.85081,
-0.685221
],
[
-5.11974,
-2.29907,
0.381453
],
[
-5.8727,
-1.12318,
0.207562
],
[
-5.82799,
-0.432407,
-1.07728
],
[
-5.75644,
0.974617,
-0.894458
],
[
-5.00833,
1.75888,
-1.74548
],
[
-4.31513,
2.93577,
-1.28262
],
[
-3.03197,
2.9365,
-1.99681
],
[
-3.05495,
1.89907,
-3.00815
],
[
-4.27651,
1.17223,
-2.83208
],
[
-4.38611,
-0.212544,
-3.03993
],
[
-5.131,
-1.00586,
-2.09737
],
[
-4.37333,
-2.25703,
-1.88987
],
[
-3.10154,
-2.21723,
-2.70301
],
[
-3.12147,
-0.905047,
-3.32533
],
[
-1.88523,
-0.212506,
-3.47263
],
[
-1.89166,
1.20601,
-3.37314
],
[
-0.677162,
1.6201,
-2.69656
],
[
-0.642966,
2.58278,
-1.73966
],
[
-1.86703,
3.27652,
-1.37712
],
[
-1.82961,
3.5747,
0.074033
],
[
-0.607903,
2.98322,
0.541528
],
[
0.12647,
2.39246,
-0.524353
],
[
0.768762,
1.19846,
-0.267108
]
] |
[
false,
false,
false
] |
C120H28
|
C30H7
|
A30B7
|
[
"C",
"H"
] |
[
0.8108108108108109,
0.1891891891891892
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 148
| 2
| 0
|
[
0,
0,
0
] |
[
"md22_buckyball-catcher_1113"
] | null |
data/MD/2961/MD_7890667458612317251312961.json
| null | null | null |
{"basis-set": "light", "thermostat": "Nos\u00e9-Hoover, effective mass=1700/cm", "hash": "7890667458612317251312961339601979772712227171218720793950751378133659527318060406299244235912932892356919559939561599348145732565767944749410529436160118", "id": "MD_7890667458612317251312961"}
|
PO_1003029387170756040267449
|
10030293871707560402674490607540197574345343338299706111709875454502689000119579796256261847695091400582236790584225604575259949147274525999696297236234909
| 2025-04-16T18:53:17
|
DS_7g8q68fszjvs_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -124,779.328481
|
[
[
1.4258551003554056,
0.8211816991551438,
0.9655841651441192
],
[
-1.9808679297687084,
-1.7183242991129568,
-0.28627203466911716
],
[
-1.0820514754003325,
1.7573953567273912,
-0.31102773430388786
],
[
1.4433872075624155,
0.6796282547924373,
-0.01981683174922039
],
[
-3.3785363625887284,
0.26113646548417735,
-1.6595399198653125
],
[
-0.6831927841330661,
-0.7355549395930324,
-0.4561860366238506
],
[
0.07366086873178168,
1.3143486435854201,
-1.2843233380446495
],
[
0.6481025512567061,
-0.9812429430626234,
1.6861914981226171
],
[
-0.8171314918508283,
-0.12068403571950696,
1.8405677080087288
],
[
-0.13455881440354076,
-1.5471878630692657,
-1.257164399771708
],
[
0.31168947052941093,
-0.06675036513418314,
1.8189550386246733
],
[
0.04539701309145303,
1.6459235912405263,
-0.4768880598259938
],
[
-0.2517325259122947,
1.2311762923040825,
-0.2657235203947821
],
[
-0.22842215186053083,
0.7652550143545488,
0.8210299247914916
],
[
-1.3093617716368522,
1.8684508268168103,
-1.626674265519053
],
[
-0.8107656413982213,
0.570467796043474,
0.10965394225135208
],
[
0.07033527560364518,
-0.6937215885601302,
-1.1165649656948144
],
[
1.7846583688496942,
-0.7208024714460506,
1.3612946224682025
],
[
1.194212730139217,
-0.7722192894409841,
0.7084480382447715
],
[
-0.22948717425232937,
0.883990267244763,
1.977689340952795
],
[
-0.12376332073748808,
-0.3968808544883604,
-3.2417919973485976
],
[
-0.21945402153284915,
-0.3851196422284414,
0.04324745446110063
],
[
-1.2153310487388058,
0.5741840997477549,
-0.20871663576602323
],
[
0.8815575410159397,
0.2263463122068094,
-0.48636311652827346
],
[
0.2696683529266191,
-0.7015054452102866,
1.2494325800462323
],
[
0.5784164362884527,
0.002066802574468514,
-0.8697711775757585
],
[
-1.306417348982002,
-0.07163923420793603,
1.3254845454670927
],
[
1.2705378894146508,
-1.7927978111518355,
-0.8279595085948064
],
[
0.43267055036063695,
-0.6787609727144254,
0.6844676887877436
],
[
-0.001080043717389735,
0.8470483871318476,
0.005202391544954168
],
[
-0.32617611671948205,
0.6196860539706474,
1.4257857177891646
],
[
0.45617302739268045,
-1.621865186396477,
-0.6679459652016175
],
[
-0.763299293268632,
-1.129222947623398,
0.7520072806129174
],
[
-0.5476149132878614,
0.1846105304076835,
-0.04580506930915761
],
[
-0.2232509824703851,
-0.2358261389605181,
-0.46643731078595085
],
[
0.17927024101232542,
-1.7591169116522447,
-0.034728272701101785
],
[
-1.229597838922101,
0.07027239765298933,
-1.1429650321494957
],
[
1.2573595382392606,
1.1814550107716624,
1.152210259101102
],
[
0.6657430687234674,
-0.362210819778797,
-0.17966875712717187
],
[
1.032976319016031,
-0.004643558337987224,
-0.599712547714034
],
[
0.14104434978291347,
0.4355837508606788,
2.3183794232478054
],
[
-0.4827552230837441,
-1.4555204838338016,
-0.2593156067613914
],
[
-1.0392337592088867,
0.7143455563752522,
0.5382049027414326
],
[
-0.2537181682299029,
-1.3829810108288891,
-3.039090830075665
],
[
0.7356850319047342,
-1.2237306756643507,
-0.1329018719934991
],
[
-1.2700305293990142,
-0.21195463340428053,
1.1766762865218168
],
[
-1.1475746363941288,
0.25455075902479424,
3.7400672332183644
],
[
1.1185553780638517,
0.35526692582119507,
-0.10103359203695313
],
[
-1.0080896597874807,
0.48075613789392674,
-2.325066168069277
],
[
-1.4071911900365905,
-0.17102672486082265,
0.8940984398639913
],
[
0.5838369492760269,
-0.6224613566202852,
2.778914879492885
],
[
1.8531823258334117,
1.1440447983366206,
-0.8480023974176607
],
[
0.3236492903851945,
0.2985015792511625,
0.1299505110820247
],
[
-0.7707145550356334,
-1.1842433226524705,
1.6979041425861674
],
[
2.1800089041114026,
0.7719157407136799,
-0.7768375665063972
],
[
1.141893938783151,
1.4075641213301355,
-0.015646332420684743
],
[
-0.08517013554803812,
-0.4168209703849701,
-0.6939384090796332
],
[
-2.5441979943101445,
0.13737834843915733,
-0.1163380852265895
],
[
3.4237217588531466,
-0.6255358715868373,
-4.249521735073704
],
[
-3.0254961835028285,
-0.819373416022489,
1.0282756501532067
],
[
-0.3365574831932841,
-0.2254955084882798,
-0.4851402487982767
],
[
-0.1764897346702194,
0.34369261284908775,
-0.7840750354474061
],
[
-0.3400842857635194,
0.325730767372423,
-0.5625495106712257
],
[
-0.18049744515271224,
0.08358431026839344,
0.333331627504119
],
[
0.0821563303269469,
0.382529504302459,
0.10925802798273966
],
[
0.19704171807286655,
-0.7528008437142982,
-0.3063006133376842
],
[
0.291886385201127,
0.2824720382443082,
-0.29052084956929736
],
[
-0.1017040010832563,
-0.05180622764796071,
1.2963221855939435
],
[
-0.08999482574801813,
-0.2134441903732659,
-0.7155207235909583
],
[
-0.7483300046021472,
0.3918948498218701,
-0.35859598807764365
],
[
0.6713196924850837,
0.5602902408580048,
1.1457143163367933
],
[
-1.2819036210469963,
-0.07435772988146422,
1.609142158312043
],
[
0.5859184262632554,
-0.381579830427036,
-0.5815646702316358
],
[
0.4292335114854759,
0.6612375383281958,
0.6632626419803533
],
[
0.8522087154960182,
0.7589802285201329,
-1.0449925122068855
],
[
0.06548586786444185,
-0.017363464206940432,
-0.23694623376427043
],
[
0.1522292531019935,
0.055062004568817255,
-1.0909584623415143
],
[
-0.039081942004513544,
0.16674538688271706,
-0.8682317518872874
],
[
0.37832405350617954,
0.2514480573907068,
-0.18378704607461122
],
[
-0.033811772365162744,
0.02132672648293515,
-1.2675674482974604
],
[
-0.40720671490916954,
1.0153401379596598,
0.2027631779415108
],
[
1.171489939695306,
0.5463183265812337,
-0.4052973934144265
],
[
0.6843983062215026,
0.12028638688673852,
-0.10120141111904843
],
[
-0.09735501510306582,
1.0920555741701994,
-0.18220252171808354
],
[
-0.2119394559679153,
-2.7307286872385466,
0.3891954343540582
],
[
1.817537032427124,
0.9689101919132946,
1.1996028882540606
],
[
0.5554291248107484,
-0.5704894780954243,
0.17676422944791012
],
[
0.4751751777219204,
-0.010577112038809296,
0.39335014914877403
],
[
-1.4914779987881734,
0.39431283225536723,
1.4380664320138126
],
[
0.34371256033688197,
1.2392853797334935,
0.09757400382776381
],
[
0.21545758571737045,
-0.8808984066366506,
-0.6583408161876361
],
[
0.7485685071736005,
0.9173589451962696,
1.5301327610051623
],
[
1.0384618781594561,
-1.230634241005325,
-1.8235819885108664
],
[
-2.5820548570153625,
-1.115415816941449,
-0.011553584930442853
],
[
-0.6902004233234019,
-0.02829321313866935,
1.2007910647009368
],
[
0.8665015241416537,
2.1902341598111628,
1.6364138432551263
],
[
2.2002035672979092,
0.2992036440933131,
0.27643835682757967
],
[
-3.8810916355134837,
-0.34641024124053793,
0.5711572852954935
],
[
2.311705687657504,
-0.6154146897364389,
0.0386989068747596
],
[
-0.6394384032973675,
0.8216153401941496,
0.2933711721186833
],
[
-0.5989146482022631,
-0.2061976149704378,
-0.9899634643570328
],
[
1.650654614976081,
0.25910485721643456,
0.6462378947889805
],
[
-0.9869062950320409,
-0.2938195569530154,
-0.5116747439750498
],
[
0.3642337552257598,
0.9445092106484309,
0.42445825636394263
],
[
0.5330792656603826,
0.2997365889302514,
0.13914977208349658
],
[
-0.20150822077462763,
-0.7253730479971732,
0.1905362352056995
],
[
0.4216898919709287,
0.6547199135119366,
-1.437082066855269
],
[
0.5126244178504726,
-0.8371830534944626,
0.7758401921166835
],
[
-0.7658014020636962,
0.26379598597640075,
-0.4177090672328543
],
[
-1.346789329713454,
-0.7364569129541648,
1.398028354882395
],
[
-0.11375271735203614,
0.12870899678735073,
0.7665993015754672
],
[
1.5825035892859087,
-0.09077451233615079,
0.5075551541044933
],
[
-0.004553274273666189,
-1.2642500943490649,
-0.34917210101796664
],
[
-0.7148789348532295,
-0.3874825522499848,
-1.0225776069006687
],
[
-0.1793717130154528,
0.4118171864358806,
-0.3360483886134911
],
[
-0.08068411899952176,
-0.34036311695160015,
-1.3488057605448316
],
[
-0.02345321541001244,
-0.22426223337334691,
-1.062715421471058
],
[
0.44273015518349657,
-0.2512381751278279,
-0.9945297044977652
],
[
0.7064532894653442,
-0.03510783870254368,
-0.28435187214839897
],
[
0.06776898793480808,
-1.8834938344599261,
1.1742955972176743
],
[
-0.22841131083455568,
1.0337221816031215,
-0.30190045771489105
],
[
1.2487083995110924,
-0.08870431001593648,
1.5137107748580074
],
[
0.008506606169867672,
-1.4259591742047673,
-0.28429419789021115
],
[
1.4671377272687702,
-0.5915037228456518,
0.445466430139624
],
[
-0.5679743600691899,
0.3854309964944477,
-0.6197901278200088
],
[
-0.11368073293956116,
0.39871645700647246,
-1.2958451804510371
],
[
0.4060146356929423,
-1.037724688393146,
-1.3583458634029622
],
[
-0.08736132371813511,
-0.628580031680659,
1.0159212169519278
],
[
-0.6017159693142414,
0.25039344238384437,
0.9583250141511599
],
[
0.1395994578409457,
1.2503041985346341,
0.3274046217829859
],
[
-0.38637503303636356,
-1.103720518119459,
0.06154407081987793
],
[
1.844136573759748,
0.4971911332722516,
0.23796008651346628
],
[
-0.8857378406319569,
-1.3156235482400978,
-0.25320170175244683
],
[
-0.8168669708170347,
1.2837292498212114,
0.7913775505442662
],
[
1.752122281693079,
-0.28351234309688345,
-0.6550321350600208
],
[
0.4080839707310786,
1.1753146536593384,
0.213521812119248
],
[
-0.26695419366348094,
1.998031442092563,
-1.248959911313716
],
[
-0.5756367972284248,
0.9835542498005251,
1.1869665883774279
],
[
-1.6366436730057992,
-1.24781943538113,
-1.5959464614950927
],
[
-0.22491703134224586,
0.927050822418052,
-0.3373020448572573
],
[
0.23001838452511167,
-0.35924818420030846,
1.9091437019171271
],
[
-0.35215728593048345,
1.1251640674983023,
1.091804062367576
],
[
0.13497554344202548,
-0.15962543466327866,
-1.8700769807130826
],
[
-1.0824070610523173,
-0.6435623295783139,
-0.15157705697932858
],
[
-0.25028676668824895,
-0.4121623647029294,
0.19527246263372233
],
[
-0.029202341576945286,
-0.31842131401893903,
-1.4601907978238957
],
[
0.6992244933451155,
0.04064621532451964,
-0.7694483232017361
],
[
0.0704536596072938,
1.041519047484448,
0.2030185925134853
]
] |
[] | null | null | null | null | null | null | 5.492868
| 1.577346
| null |
CO_1256488873091412480830886
|
12564888730914124808308869620976291340716540909602304364031980767158298883304808186782755738328526637851633255184503630767467879452312642983214073826948994
|
7204358581292839832178544798714085093315610393682349700119623340275781685622235374574753699442641462828875297275488714580380482788306723973518685894314570
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
7.04801,
-1.75992,
2.18961
],
[
6.17396,
-0.955297,
1.50744
],
[
6.2281,
0.425529,
1.59352
],
[
7.23533,
1.11197,
2.28454
],
[
8.24643,
0.287362,
2.92007
],
[
8.08472,
-1.09286,
2.9233
],
[
5.18077,
1.21813,
0.879821
],
[
4.39279,
2.22814,
1.46936
],
[
3.73352,
3.25591,
0.785267
],
[
3.80546,
3.29801,
-0.631891
],
[
4.48584,
2.23241,
-1.27676
],
[
5.19655,
1.24479,
-0.56224
],
[
2.86557,
4.17781,
1.57792
],
[
2.37784,
5.226,
0.794639
],
[
2.47494,
5.20189,
-0.589678
],
[
3.01123,
4.22451,
-1.39535
],
[
1.45802,
6.11904,
-1.06798
],
[
0.774768,
6.75844,
-0.035075
],
[
1.38155,
6.23847,
1.13177
],
[
-0.514481,
7.23549,
-0.0122096
],
[
-1.19692,
7.11807,
-1.20733
],
[
-0.515479,
6.5945,
-2.36967
],
[
0.802079,
5.92954,
-2.26808
],
[
1.27329,
4.83893,
-3.06354
],
[
2.38113,
4.08286,
-2.70171
],
[
-0.993461,
7.64227,
1.33721
],
[
-0.290879,
7.20734,
2.44198
],
[
0.834883,
6.34706,
2.39981
],
[
1.39118,
5.31506,
3.25938
],
[
2.31536,
4.27022,
2.92372
],
[
6.22556,
0.537845,
-1.36738
],
[
6.14174,
-0.833878,
-1.34201
],
[
7.17787,
-1.61808,
-1.91185
],
[
8.33031,
-1.01209,
-2.36036
],
[
8.41514,
0.381039,
-2.28272
],
[
7.37557,
1.19296,
-1.84349
],
[
5.05507,
-1.67626,
0.758337
],
[
4.01546,
-2.5181,
1.27422
],
[
3.0603,
-3.22379,
0.548333
],
[
3.12039,
-3.18209,
-0.923981
],
[
4.11711,
-2.32262,
-1.46962
],
[
5.01643,
-1.53175,
-0.667605
],
[
2.31099,
-4.12885,
-1.75504
],
[
1.50233,
-4.85755,
-0.903819
],
[
1.4029,
-4.87263,
0.464513
],
[
2.17367,
-4.12923,
1.28922
],
[
0.406559,
-5.79809,
0.783902
],
[
-0.245658,
-6.27811,
-0.337821
],
[
0.50457,
-5.74739,
-1.39179
],
[
1.92104,
-4.24224,
-3.17438
],
[
0.746129,
-4.89524,
-3.66208
],
[
-0.048354,
-5.71871,
-2.68693
],
[
-1.24753,
-6.47819,
-2.84921
],
[
-1.9102,
-7.02038,
-1.78213
],
[
-1.52191,
-6.80358,
-0.380629
],
[
1.66446,
-4.31873,
2.66488
],
[
0.507056,
-4.9699,
3.05893
],
[
-0.158068,
-5.79079,
2.08157
],
[
-1.59177,
-6.27033,
2.14503
],
[
-2.09988,
-6.79273,
0.909402
],
[
0.7563,
4.59131,
-3.97333
],
[
2.62405,
3.10723,
-3.1333
],
[
2.62849,
3.58658,
3.74458
],
[
1.04645,
5.25621,
4.28621
],
[
-0.766074,
7.35726,
3.4147
],
[
-1.82056,
8.36703,
1.49371
],
[
-2.27654,
7.32111,
-1.24565
],
[
-0.960938,
6.56974,
-3.40834
],
[
-1.67486,
-6.63567,
-3.81968
],
[
-2.6097,
-7.84008,
-1.9354
],
[
-3.15098,
-7.20036,
0.781822
],
[
-2.12293,
-6.19465,
3.03228
],
[
0.0471728,
-4.76243,
4.05464
],
[
2.15656,
-3.78022,
3.44527
],
[
2.40447,
-3.6027,
-3.85662
],
[
0.424525,
-4.76424,
-4.68823
],
[
4.31285,
2.22118,
2.59799
],
[
4.58829,
2.20394,
-2.33877
],
[
3.91198,
-2.66444,
2.36224
],
[
4.28583,
-2.28428,
-2.51346
],
[
7.5821,
2.23652,
-1.81932
],
[
9.29251,
0.860368,
-2.625
],
[
9.07449,
-1.66318,
-2.78944
],
[
7.11855,
-2.74387,
-1.85685
],
[
7.31244,
2.30515,
2.20118
],
[
9.01221,
0.731947,
3.44757
],
[
8.74561,
-1.65211,
3.55521
],
[
6.87571,
-2.83514,
2.10586
],
[
-2.20344,
1.8296,
3.59067
],
[
-3.46123,
1.05632,
3.72124
],
[
-3.11283,
-0.313324,
3.86839
],
[
-1.68549,
-0.403285,
3.7145
],
[
-1.08238,
0.959642,
3.73956
],
[
0.131633,
1.1846,
2.94822
],
[
0.680998,
0.0373202,
2.15008
],
[
0.090838,
-1.25969,
2.21514
],
[
-1.1086,
-1.45143,
3.03632
],
[
-1.83947,
-2.45487,
2.39909
],
[
-3.28879,
-2.34665,
2.48197
],
[
-3.89052,
-1.29294,
3.23377
],
[
-5.09164,
-0.868396,
2.53062
],
[
-5.51937,
0.472176,
2.40667
],
[
-4.59614,
1.45979,
3.02363
],
[
-4.5589,
2.60117,
2.13101
],
[
-5.39348,
2.35701,
0.971448
],
[
-5.95404,
1.03791,
1.12998
],
[
-6.08157,
0.190327,
0.031517
],
[
-5.70099,
-1.18015,
0.135202
],
[
-5.17418,
-1.69657,
1.33913
],
[
-4.03463,
-2.57118,
1.29255
],
[
-3.47878,
-3.04701,
0.1279
],
[
-2.0568,
-3.10659,
0.0626567
],
[
-1.24997,
-2.78979,
1.16494
],
[
0.0074995,
-2.08318,
1.08044
],
[
0.389093,
-1.59093,
-0.159758
],
[
0.913376,
-0.24517,
-0.253772
],
[
1.05092,
0.568193,
0.881011
],
[
0.614893,
1.95012,
0.793443
],
[
0.154043,
2.44011,
-0.44589
],
[
0.140884,
1.6493,
-1.67969
],
[
0.455555,
0.263832,
-1.55464
],
[
-0.388819,
-0.745727,
-2.25153
],
[
-0.463085,
-1.83051,
-1.31403
],
[
-1.64154,
-2.60401,
-1.21163
],
[
-2.81705,
-2.31849,
-1.93998
],
[
-3.9855,
-2.50882,
-1.07552
],
[
-5.03952,
-1.57336,
-1.07134
],
[
-5.00094,
-0.4734,
-2.02888
],
[
-5.60229,
0.635335,
-1.32492
],
[
-5.05967,
1.90115,
-1.44377
],
[
-4.97472,
2.83254,
-0.288641
],
[
-3.7709,
3.5941,
-0.396615
],
[
-3.08511,
3.2259,
-1.64926
],
[
-3.88682,
2.12168,
-2.26738
],
[
-3.33456,
1.04301,
-2.9108
],
[
-3.87282,
-0.321199,
-2.83987
],
[
-2.74685,
-1.25473,
-2.80461
],
[
-1.50814,
-0.451836,
-3.01447
],
[
-1.85213,
0.982873,
-2.95374
],
[
-1.06739,
1.96876,
-2.39194
],
[
-1.6993,
3.13128,
-1.75925
],
[
-0.941226,
3.33876,
-0.502819
],
[
-1.52299,
3.7439,
0.755178
],
[
-2.95798,
3.88757,
0.767148
],
[
-3.40128,
3.39965,
2.06581
],
[
-2.21921,
3.03358,
2.8923
],
[
-1.07373,
3.21599,
2.03619
],
[
0.00987815,
2.29798,
2.03716
]
] |
[
false,
false,
false
] |
C120H28
|
C30H7
|
A30B7
|
[
"C",
"H"
] |
[
0.8108108108108109,
0.1891891891891892
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 148
| 2
| 0
|
[
0,
0,
0
] |
[
"md22_buckyball-catcher_155"
] | null |
data/MD/2961/MD_7890667458612317251312961.json
| null | null | null |
{"basis-set": "light", "thermostat": "Nos\u00e9-Hoover, effective mass=1700/cm", "hash": "7890667458612317251312961339601979772712227171218720793950751378133659527318060406299244235912932892356919559939561599348145732565767944749410529436160118", "id": "MD_7890667458612317251312961"}
|
PO_1003000416387808024042872
|
10030004163878080240428722991656912019623220579205134153122308296898289906382561545190620659020358443832628907892739376973561649385703267454696076380942510
| 2025-04-16T18:33:20
|
DS_7g8q68fszjvs_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -124,778.635859
|
[
[
0.03381055817025353,
1.2143857112737728,
2.865586713959001
],
[
-0.7153125758922355,
-0.10009085641815424,
-1.886763487894031
],
[
1.4938196603988054,
-0.6419058208093114,
-0.608988129538371
],
[
0.23785514538202687,
1.5860854642680977,
1.847150378980839
],
[
-0.5208939524643158,
-0.7284692450156754,
-0.7633643394244828
],
[
-1.4027593786179495,
1.251028379069774,
-2.25366717099695
],
[
-0.005355380103515461,
-0.6989252810282013,
0.3230881588807209
],
[
0.21192991586505722,
0.7988708676982885,
-0.15033727724881063
],
[
0.393716142185695,
0.2275292849612176,
1.3258141126567373
],
[
0.7291934255508155,
-2.6235586408586204,
0.16138775184579882
],
[
-0.3337865169540362,
0.36566954070590835,
-0.6216938119812448
],
[
-0.7763605613634907,
-1.0010646749555845,
0.7006902000569555
],
[
1.0094512926499595,
-3.695233086195541,
-1.3386412145905326
],
[
-0.15455703819937736,
2.847087587235008,
-1.461617476842225
],
[
-1.0933044603625364,
0.22883454448862545,
-0.7574408028316617
],
[
0.8668701190248088,
1.629605678942733,
1.2460848712251065
],
[
1.9990765169965676,
-3.44660933289188,
4.666020943807732
],
[
-1.1589620500784243,
-0.6378556135049959,
-0.5933770521341574
],
[
1.1969403322745642,
0.5986718092204198,
-0.07197920878251668
],
[
0.47141984632412903,
0.9139678722712431,
0.36726880885776225
],
[
-0.13178047626662975,
-0.8811802733120045,
0.09178532959807363
],
[
1.0329980010679813,
0.26305792892801266,
0.39409948086417634
],
[
-1.865632160063272,
0.6239617546152458,
-4.386235745441104
],
[
-0.15872909863565343,
0.20939094758167745,
1.6624366420058723
],
[
-0.4036725404412712,
-0.9369985478528482,
0.2316068116509904
],
[
2.4159876847176505,
-1.467037989829799,
0.7591883762188558
],
[
0.5393020145701177,
0.8377467868451703,
-0.3799957397115473
],
[
-0.5753982946569715,
-0.4960766758020063,
-0.6745546546360679
],
[
-0.8476121204825553,
0.9035691601558808,
-0.9961862132667679
],
[
1.2006522995684548,
0.20611262132679262,
0.2247865053895051
],
[
-3.2088439512049267,
2.3398620003201596,
1.8784852804594077
],
[
0.17168629288115067,
-0.543347885464043,
-1.2317617077067406
],
[
0.8481845266540431,
-2.306597396218014,
-1.0710846935238725
],
[
-0.3234198942755604,
1.1716200320070078,
-0.2708404846550521
],
[
-2.389561599800629,
-0.3903016526445623,
0.506800618696623
],
[
2.7018481940407515,
-0.9085690413356193,
-0.5706239068175162
],
[
-0.021663231929203754,
-1.0798832702053027,
-0.6593251813461796
],
[
1.9420136926737768,
3.5360781520595834,
-1.9398411510683573
],
[
-0.23270262255655838,
1.7755822619033002,
0.3887609260329743
],
[
0.4969569671111884,
-1.6118090507019294,
-1.873298933632897
],
[
-0.07488460374385641,
2.3825452877895135,
-1.2359897078370485
],
[
-1.0593113393148612,
-2.242839154252972,
0.9234993023085933
],
[
0.562792349653069,
0.6111736803749608,
1.4164234077570266
],
[
1.0884867084191805,
1.8095450280782448,
0.005793531009327055
],
[
-0.6233633299814176,
-0.1910613745039357,
1.132908896454948
],
[
-0.21425726732140202,
-1.5063388771949069,
0.9871794888866147
],
[
1.004590176602703,
-1.4232445813005898,
-0.7333693887564424
],
[
0.9039854555533265,
0.554973801719792,
0.07942525906328754
],
[
-1.0427115603417143,
-0.9879730519879956,
-0.09442013255107366
],
[
-0.7202647565576832,
-1.7781927809581157,
-0.1725739560879958
],
[
-0.9159192569467698,
-1.1111357798864603,
1.1117862414449693
],
[
1.3507224539372378,
1.8670675119023816,
-0.5581697361772658
],
[
-0.48478032673590177,
-0.36820677442513206,
-1.2334789262212043
],
[
2.422618056204051,
0.5738198412749899,
1.4014627919113218
],
[
-2.7971321395415245,
0.4264287212451855,
-1.8665471426555744
],
[
1.1016477139530105,
1.968639252468741,
-1.5234286705421307
],
[
-1.8568422562026217,
-2.7777917492018602,
-1.1656314492583357
],
[
-0.8998615292723802,
0.5558194017458536,
-1.2406513490063622
],
[
-1.3215080571394082,
-1.3451848578691323,
-0.567185133378199
],
[
0.7755236341582091,
-0.4089690320916897,
1.748674835432982
],
[
-0.1925197093181127,
0.35114560138648265,
-0.049253816492371795
],
[
-1.1589056767433539,
0.5545661791431264,
0.5683906554666356
],
[
-0.4606135116321012,
0.7731342720332866,
-0.12799478999610797
],
[
0.6864320826944403,
0.3345974256969773,
-0.1560080011158912
],
[
-0.5178411195497141,
0.35014952791988607,
-0.49949810359976315
],
[
-1.296127047126391,
0.36905714450262267,
-0.09669804892897182
],
[
-0.46930367805378004,
-0.10296763107091961,
0.04128913152894984
],
[
-0.03825832757912958,
0.43115020487788214,
-0.8672387139079637
],
[
0.05935418357289797,
-0.02404075565376158,
1.0142430261309747
],
[
-0.31284555753940074,
-0.0160306684735557,
-0.403144799296801
],
[
-0.28503268857963826,
-0.16768421973216494,
0.13717280258666853
],
[
0.7974788799630795,
0.5653725138351543,
-0.08624860081204587
],
[
0.3059515323012844,
0.5190553144589307,
0.6454399952772096
],
[
0.6309390389328513,
0.5765864711038476,
2.6806648292853112
],
[
0.37040923726224323,
1.7705997263651219,
-0.24017165581239655
],
[
0.15404534177335033,
0.055922782031244025,
-0.31965112000555984
],
[
-0.5009898287739436,
0.058571461497492254,
-0.13531465073452809
],
[
0.2684151303238919,
0.04200372859712771,
0.9804537163716327
],
[
-0.6405181694844923,
-1.8533471094282337,
2.132542555981813
],
[
0.003437077902854529,
-0.8914835843987855,
0.553152509355967
],
[
-0.5972884943059908,
0.6129472722244951,
0.37480635739776336
],
[
0.7123377983646548,
0.6930754634120112,
0.5376411693907249
],
[
0.6075137500057508,
-0.4633064224843281,
-0.7996557579788893
],
[
0.3789753823467664,
0.5006862800466394,
0.57236714379432
],
[
0.15598501814082388,
-0.14403040197750833,
-0.36541499341601186
],
[
-0.2513452844644624,
0.10681792985625327,
0.5235088079295216
],
[
0.893356913687291,
-0.9087901982655123,
0.24053938341347358
],
[
-0.10438607090950801,
-0.38161061894080545,
-0.556361453044611
],
[
0.004468454086436629,
0.7467038507058749,
-1.5896933577126269
],
[
-0.3557218152711123,
-1.5577340131378896,
-0.4470318742904354
],
[
0.5221688571189932,
-3.4258509363546654,
1.4781522096595212
],
[
0.24489270580405412,
1.5007579170229004,
1.7536053340464797
],
[
-1.6645137825827105,
-0.4353669303411758,
-0.5712787047864151
],
[
0.17751009203500032,
0.5542539575950423,
-0.47514048643879997
],
[
-0.7622628911854077,
-0.8278857896181755,
1.4274508993789474
],
[
-0.5916164695157934,
0.09541837422286532,
-1.0662799508116867
],
[
0.6439352608718591,
1.0074305254081917,
-2.665357300608402
],
[
-0.8116589419385736,
1.9251970931811266,
0.29463783759361967
],
[
-0.8488046333398216,
-0.021283102194411152,
0.731431013312086
],
[
0.5465264742799565,
2.894592963058108,
0.47878740757683985
],
[
-0.5039212421976237,
-0.5795742578625986,
-0.7424021315989361
],
[
0.43699742064783814,
3.2693021848631343,
1.6383478822890924
],
[
-0.05170475564483332,
-0.45350613500279396,
0.06566235976731727
],
[
0.07192543729367994,
0.3890059332200126,
-0.29309581005891455
],
[
-0.0060968629161117045,
-0.41722685839747964,
-0.10709285827498304
],
[
1.0360768524449233,
-2.40132194477847,
-1.2810666938417152
],
[
-0.2687065371021039,
0.2909718362498635,
0.24141577195330455
],
[
2.1724635500326994,
-0.48596850318277807,
0.9735241325683178
],
[
-0.567393281076922,
-0.9055118720106274,
-1.0948959229756883
],
[
0.4469668281345845,
-0.14473463502485398,
0.2747220055951942
],
[
0.8241694859138946,
1.4915994182790953,
-2.2462909369234594
],
[
-1.8387941161591947,
-0.7368515262996601,
0.15173620324064374
],
[
-0.22478563810742705,
-2.6548675238748487,
0.6434842741912928
],
[
-0.06968958409656535,
0.27525061402174245,
0.8276906511506228
],
[
0.585450093941129,
0.8036842832312545,
0.015425956044661928
],
[
-0.43342074935811725,
-0.9610569526968974,
-1.4971240051160308
],
[
0.5574715741044662,
0.995314594778366,
0.876527304963471
],
[
5.182921062302803,
-1.3048519048311902,
0.8666836533780363
],
[
-4.425653715886743,
1.2768863942256976,
-0.10119230465722931
],
[
-0.14995046944201731,
0.8143648620219704,
1.5380553827878007
],
[
1.2453216629964559,
-0.6416456361859076,
-0.1535657347842098
],
[
0.20785108825216742,
-0.1605178679215529,
0.024064649275010803
],
[
-0.15904435567101075,
-1.4416092793024915,
0.09325624000238174
],
[
1.293564228585866,
1.9507862508928666,
-0.4201387579744045
],
[
-1.6904715351776054,
-0.05630395250453024,
-1.2917125813493109
],
[
0.40474710293592797,
-1.8029753663373047,
2.583082586277807
],
[
-0.6496549861763473,
0.15305707384545583,
-0.7803543953327353
],
[
-0.5734339007502746,
0.5581567269460955,
-0.10856073319201812
],
[
-1.0359033960293211,
-0.4315573938135087,
0.39526597525910223
],
[
0.07664084995183044,
0.6696241560225704,
-0.15890038684606078
],
[
0.014327630021067702,
-0.679680291717118,
1.0507469287944942
],
[
0.7698949734719123,
-1.5003979949605257,
-0.14418434454635545
],
[
0.506358304836837,
0.7254554397945842,
0.9578480090082534
],
[
0.16617341435226826,
0.6734922340905034,
1.0698704986146559
],
[
-0.13957994399419046,
-0.6235714776801404,
-2.35235953506431
],
[
0.502043576498728,
1.4310718020546471,
-1.5877810007306108
],
[
1.02340152487478,
-0.15305837476857284,
3.039845365483535
],
[
1.6873189648240325,
0.8265675208595974,
1.951310956550064
],
[
-1.752612296067156,
-0.4650149681780114,
-1.1199820570821815
],
[
-0.12952250737652587,
-0.7712349242824404,
-2.0145011287540084
],
[
-1.1345177047096602,
-0.26051679243943787,
-0.8982613938384483
],
[
0.7305420491821237,
-0.6928716521236785,
0.7897210417752635
],
[
0.06411296033494907,
0.9194490950042781,
0.7716859109630066
],
[
-0.9116478927125613,
0.8220446448227656,
-0.6557519791847707
],
[
0.6426256649340611,
0.05708624093889694,
0.0817534778017104
],
[
-0.20164785318918751,
0.8971165814954726,
-1.5303148902415449
],
[
0.1145553869152361,
-1.1802971891975165,
1.7098466168003907
],
[
-1.022291403814925,
0.5057858986653492,
-1.195990658399141
]
] |
[] | null | null | null | null | null | null | 6.135729
| 1.786795
| null |
CO_6360615354456378244606778
|
6360615354456378244606778122530257566405230927644685224609759873143919254894836302119706710551314453540509536461301333834048204217263202943115121725929597
|
5046643277154657690266960163394730155817176242420549360625974485345762852864559243022301990610209672626028942653243268137444991096829721635867605882893190
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
6.44861,
-1.62697,
3.34244
],
[
5.44889,
-0.668293,
3.04561
],
[
4.99468,
0.361187,
3.92693
],
[
5.57732,
0.254206,
5.18123
],
[
6.66885,
-0.56142,
5.52763
],
[
7.08277,
-1.56298,
4.65267
],
[
4.23066,
1.59436,
3.50323
],
[
3.05566,
1.84597,
4.23306
],
[
2.20999,
2.96043,
3.99751
],
[
2.55512,
3.82098,
2.83624
],
[
3.75517,
3.46869,
2.09865
],
[
4.69825,
2.47827,
2.47138
],
[
1.09299,
3.32085,
5.02373
],
[
0.476266,
4.45238,
4.70033
],
[
0.797719,
5.24134,
3.49991
],
[
1.59734,
4.81665,
2.42137
],
[
-0.286172,
6.19497,
3.25571
],
[
-1.24692,
5.90848,
4.3301
],
[
-0.800539,
4.84672,
5.16721
],
[
-2.63297,
6.05294,
4.12774
],
[
-2.87526,
6.92423,
2.96935
],
[
-1.93849,
7.12945,
1.97565
],
[
-0.512507,
6.69716,
2.06084
],
[
0.445187,
6.37585,
0.927738
],
[
1.55444,
5.56292,
1.17016
],
[
-3.51625,
5.31357,
5.02342
],
[
-2.97977,
4.32966,
5.94287
],
[
-1.55155,
4.03958,
6.02008
],
[
-0.907941,
2.7597,
6.45136
],
[
0.308362,
2.38717,
5.88551
],
[
6.09348,
2.22335,
1.84889
],
[
6.21434,
1.27129,
0.885197
],
[
7.40822,
1.27268,
0.1842
],
[
8.54785,
1.872,
0.698567
],
[
8.4145,
2.86474,
1.65502
],
[
7.0977,
3.11559,
2.18648
],
[
4.88035,
-0.757438,
1.6376
],
[
4.19263,
-2.00609,
1.2739
],
[
3.97767,
-2.39492,
-0.0690412
],
[
4.21672,
-1.34314,
-1.06904
],
[
4.88503,
-0.193963,
-0.684803
],
[
5.25867,
0.196931,
0.605373
],
[
3.94934,
-1.65487,
-2.57807
],
[
3.60772,
-2.95891,
-2.83057
],
[
3.31964,
-3.87094,
-1.82002
],
[
3.3568,
-3.624,
-0.466502
],
[
2.42464,
-4.78735,
-2.36116
],
[
2.31613,
-4.54682,
-3.73614
],
[
3.02793,
-3.35575,
-4.03534
],
[
3.89744,
-0.794295,
-3.74369
],
[
3.27632,
-1.18049,
-4.95506
],
[
2.60445,
-2.53204,
-5.05227
],
[
1.59395,
-3.06727,
-5.94689
],
[
0.919213,
-4.28125,
-5.70675
],
[
1.31858,
-5.0422,
-4.49782
],
[
2.67522,
-4.68123,
0.325583
],
[
1.85335,
-5.56552,
-0.245963
],
[
1.63959,
-5.6568,
-1.64668
],
[
0.576078,
-6.19555,
-2.45899
],
[
0.410771,
-5.92197,
-3.84427
],
[
0.285857,
6.73939,
-0.0817304
],
[
2.33475,
5.27538,
0.399284
],
[
0.742123,
1.37469,
6.09088
],
[
-1.56802,
2.0399,
6.98546
],
[
-3.57382,
3.70016,
6.62159
],
[
-4.55965,
5.26642,
4.86282
],
[
-3.84317,
7.37176,
2.78617
],
[
-2.29693,
7.71355,
1.15664
],
[
1.3657,
-2.56258,
-6.9236
],
[
0.133805,
-4.65984,
-6.33684
],
[
-0.428651,
-6.31367,
-4.40808
],
[
-0.226731,
-6.85322,
-2.02294
],
[
1.30324,
-6.36415,
0.279262
],
[
2.70264,
-4.85062,
1.34012
],
[
4.39934,
0.119066,
-3.63285
],
[
3.11189,
-0.420066,
-5.7104
],
[
2.94416,
1.20299,
5.11226
],
[
3.87356,
3.93982,
1.08817
],
[
3.87574,
-2.58894,
2.05061
],
[
5.05714,
0.596049,
-1.4767
],
[
7.04203,
3.82183,
2.98789
],
[
9.28521,
3.37355,
1.98323
],
[
9.54541,
1.72194,
0.351566
],
[
7.44664,
0.539443,
-0.659746
],
[
5.27739,
0.996652,
5.94959
],
[
7.25915,
-0.399487,
6.41908
],
[
7.97682,
-2.09393,
4.84276
],
[
6.8276,
-2.32102,
2.61846
],
[
-0.311129,
-2.1179,
-2.93634
],
[
0.0110161,
-0.716564,
-3.30013
],
[
0.836216,
-0.195575,
-2.27789
],
[
1.02431,
-1.34489,
-1.25985
],
[
0.356717,
-2.4994,
-1.71814
],
[
-0.422464,
-3.32864,
-0.849949
],
[
-0.496828,
-2.95689,
0.523064
],
[
0.241455,
-1.89587,
1.09892
],
[
0.988657,
-1.09147,
0.175987
],
[
0.859098,
0.304142,
0.539941
],
[
0.673965,
1.35409,
-0.401719
],
[
0.580105,
1.03116,
-1.79964
],
[
-0.339515,
1.94762,
-2.43954
],
[
-1.10168,
1.41354,
-3.53451
],
[
-0.926251,
0.0839011,
-3.96256
],
[
-2.24217,
-0.403643,
-4.3103
],
[
-3.19989,
0.703054,
-4.14781
],
[
-2.49439,
1.8914,
-3.64307
],
[
-3.06579,
2.68782,
-2.68242
],
[
-2.29883,
3.21891,
-1.5842
],
[
-0.916958,
2.84705,
-1.42296
],
[
-0.330788,
2.43042,
-0.151711
],
[
-1.11173,
2.44952,
1.03003
],
[
-0.902692,
1.43524,
2.00004
],
[
0.0146852,
0.431173,
1.72101
],
[
-0.410996,
-0.982227,
2.01116
],
[
-1.68988,
-1.30823,
2.51142
],
[
-2.40084,
-2.46118,
2.04198
],
[
-1.84663,
-3.28528,
1.01606
],
[
-2.64675,
-3.76468,
-0.112447
],
[
-3.91621,
-3.48332,
-0.223654
],
[
-4.52832,
-2.64764,
0.798994
],
[
-3.83492,
-2.12412,
1.91458
],
[
-3.97964,
-0.748923,
2.34418
],
[
-2.66431,
-0.234636,
2.7238
],
[
-2.30063,
1.04967,
2.45164
],
[
-3.21183,
1.95104,
1.77557
],
[
-2.50891,
2.85664,
0.840593
],
[
-3.08514,
3.14735,
-0.375061
],
[
-4.36271,
2.56655,
-0.748378
],
[
-4.35761,
2.31046,
-2.1692
],
[
-5.0733,
1.18361,
-2.647
],
[
-4.49625,
0.392012,
-3.72754
],
[
-4.83146,
-0.999171,
-3.40717
],
[
-5.66923,
-1.05429,
-2.22433
],
[
-5.8173,
0.317492,
-1.74797
],
[
-5.82836,
0.619815,
-0.336751
],
[
-5.10434,
1.75582,
0.133175
],
[
-4.47418,
1.43384,
1.33035
],
[
-4.88086,
0.0763963,
1.67164
],
[
-5.61748,
-0.433962,
0.62436
],
[
-5.47085,
-1.74813,
0.218234
],
[
-5.42767,
-2.02128,
-1.22405
],
[
-4.54028,
-3.11005,
-1.50396
],
[
-3.74981,
-3.18133,
-2.66011
],
[
-3.86412,
-2.05755,
-3.55837
],
[
-2.5503,
-1.72532,
-4.01852
],
[
-1.56671,
-2.59225,
-3.31089
],
[
-2.30923,
-3.46805,
-2.50752
],
[
-1.72841,
-3.83216,
-1.24725
]
] |
[
false,
false,
false
] |
C120H28
|
C30H7
|
A30B7
|
[
"C",
"H"
] |
[
0.8108108108108109,
0.1891891891891892
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 148
| 2
| 0
|
[
0,
0,
0
] |
[
"md22_buckyball-catcher_4701"
] | null |
data/MD/2961/MD_7890667458612317251312961.json
| null | null | null |
{"basis-set": "light", "thermostat": "Nos\u00e9-Hoover, effective mass=1700/cm", "hash": "7890667458612317251312961339601979772712227171218720793950751378133659527318060406299244235912932892356919559939561599348145732565767944749410529436160118", "id": "MD_7890667458612317251312961"}
|
PO_1000007507515101944509498
|
10000075075151019445094984999505942573885840944095274190623321626369700648453462393839925967712747935510167970122827984408618781386608486538680703874143340
| 2025-04-16T18:08:49
|
DS_7g8q68fszjvs_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -124,778.945782
|
[
[
-0.1264549306665979,
2.0631339712785235,
0.2466901479107337
],
[
1.2491637226020484,
-2.7761482496640277,
1.993933534273957
],
[
0.9109844219228823,
0.8488826887268428,
1.2627800512268348
],
[
0.28175176047851935,
-0.5642190286713986,
0.836320107826841
],
[
-1.555917057184455,
1.252641523734876,
-2.976980424058845
],
[
0.7171512138976207,
0.07697215170563097,
0.84868755025929
],
[
-0.9647862656323483,
1.1678560277884362,
-0.05347617928917255
],
[
0.10110731101358414,
0.2609374242472737,
-3.0604086235531964
],
[
0.08518921575375439,
1.0308991784391925,
1.2479928917967325
],
[
-0.2658917731179164,
-1.573774395170719,
-0.04768663777740435
],
[
-0.9896902705024591,
0.5620074593724683,
0.49224762542758393
],
[
0.6375433919569116,
-1.4061157602598557,
2.3967470318169575
],
[
-0.6145257256064767,
1.477402010662041,
0.41458555082889453
],
[
1.0477634784461334,
-1.5763155316592943,
0.4346080585229154
],
[
-0.7856101247254871,
0.2041824850621772,
1.2898262428296348
],
[
1.583830530865267,
-0.5988062379425118,
2.072951604401618
],
[
-0.7833118272187558,
-1.0948482224613976,
0.4235649558235904
],
[
1.260447062436983,
0.08934436418950924,
0.3247459685728405
],
[
-0.8203577811810325,
0.7128841860738022,
0.17488005913342933
],
[
0.007254250849218538,
-2.6474696077494078,
1.5126223358501028
],
[
-0.9397044679362453,
0.3707409726570828,
1.7103973409199285
],
[
0.615640183076722,
0.12145331492270348,
-2.5498179821756612
],
[
-2.18349537806501,
1.1158884856739655,
1.219827906313297
],
[
-2.6862024253534176,
2.7890664162160146,
-0.682303820003104
],
[
2.0104162301665722,
-2.01901966838045,
-3.1367901561637015
],
[
0.15148078866866926,
1.3522401975737586,
-0.07994779651528969
],
[
-0.3094939459489239,
0.03645039135930604,
-0.7841444180136471
],
[
-0.8472131707266698,
0.6299460009535277,
0.07657753836013559
],
[
1.7818917390208362,
-0.40742743819802363,
-1.502639919132186
],
[
-0.719510221149813,
0.14350005898680407,
-1.0994491538852504
],
[
0.07760656854569666,
1.1364474073332365,
0.31946031794839724
],
[
2.3751560444848523,
1.637268116101968,
-0.9674791764845752
],
[
-1.5612074778603273,
-1.010444330629283,
1.456357411039083
],
[
-0.7366086873178168,
1.814401807715111,
0.03519166151538352
],
[
1.3282598481167307,
-0.992769121879401,
-0.8037666750286655
],
[
-0.14741106751759858,
-1.7615843291641886,
-1.5340225211250453
],
[
-1.9267148368176474,
-0.6558083525198414,
-2.1682095314400516
],
[
-0.628588704501439,
-1.8786110363607196,
3.2021268515107253
],
[
-1.8357109283718627,
-2.1324775098259625,
-1.4563270561663526
],
[
0.3588635445987102,
0.9932938275365982,
-0.6992418389866756
],
[
-1.4770594342412262,
-1.9193472755649368,
1.2526848878387766
],
[
0.2167459332442571,
-1.0909237710583937,
-0.6763455921271624
],
[
1.1347648801018935,
1.6230576992537438,
-1.2986074738695048
],
[
-0.986398935016404,
-0.3248032091899893,
-1.7282676881373626
],
[
-0.6600623711124897,
-0.732311304621268,
0.2328513614329374
],
[
0.16816512764442249,
1.0259123064906246,
1.2368353078631098
],
[
0.38087689830280735,
-1.110827894748766,
1.894360878897415
],
[
-1.528575989675131,
0.3944568010803171,
-0.2149922888825171
],
[
0.2481215969804923,
-0.2172728071066493,
0.3902678286435199
],
[
1.321564430474479,
0.4779504803715584,
1.2037528329973473
],
[
-1.0715096617420983,
0.6058572412367481,
-2.102760089422886
],
[
-2.345386587157095,
-2.0009715283370237,
-0.07537288355377711
],
[
0.7530870468000422,
0.10018929293400859,
-0.5774710988234198
],
[
-0.1018054730863837,
0.45108641800514093,
-0.6930667905912312
],
[
0.9510658631582005,
-0.6623866870815616,
0.8069539366653591
],
[
0.2332078143670003,
0.14816950569481993,
-1.8022295037502145
],
[
-0.34002054053078545,
0.49052173409234034,
-0.032389863398262296
],
[
2.1147806190241303,
1.3471926158797296,
1.320020668375618
],
[
-1.3609303639954375,
-2.715919845756494,
0.8723990422721344
],
[
-0.38521937966741276,
0.728512609119576,
-1.0202706365731573
],
[
1.1059364238287792,
-1.3418198034064461,
0.4993029651322105
],
[
-0.12373556771099169,
0.33001860996611365,
-0.5360020062632825
],
[
-0.24221280418299748,
0.7188597595913041,
-0.33287413620796774
],
[
-0.2141015901883989,
-0.5826357635979805,
1.2761882321528983
],
[
0.4230957562193859,
0.17847624426990555,
-0.4126523790770061
],
[
0.3994805325172009,
0.03601367146892317,
-0.3866044291459978
],
[
0.09459662445394908,
-0.009958176183836128,
0.034670078073667183
],
[
1.191086178247984,
-0.05243283894932429,
-0.2243793164538785
],
[
1.3088023746965345,
-0.01573232343871962,
1.3851882437174294
],
[
-0.07931728244457506,
0.0200876405780796,
0.49925960102830985
],
[
0.08979795271630944,
0.07685290041990435,
0.0871124137617457
],
[
0.5607282183074008,
1.2930915598533494,
-1.4061027510286856
],
[
-0.15504141523994697,
-0.017253145926617326,
-1.116066278499958
],
[
0.5925010972353655,
0.5003003395219241,
1.7777461306879396
],
[
0.34042686218433404,
0.20983673056977556,
0.3232269240132027
],
[
0.6318757035771041,
0.4161345166202237,
0.8261945895660523
],
[
-0.16074856495430406,
-0.3459093858404861,
1.1432945993391401
],
[
0.12113415511799511,
0.6241612294931885,
-1.385890742200619
],
[
1.010535395247474,
1.1760475070152583,
-1.832679777509211
],
[
0.6828805625849819,
0.644368901910865,
0.7419814997911002
],
[
-0.2558564521932411,
2.244569381998606,
0.7428617911002824
],
[
0.1566801447263504,
-0.30304180092955463,
0.013931975937078688
],
[
0.21973718913132,
1.0286355722155818,
0.2889814238808262
],
[
-0.10531839914337075,
-0.8293514963300156,
-0.18940009568350402
],
[
0.2772301853648045,
-0.6261733239141761,
-0.5863867585853818
],
[
0.6125179675958793,
0.648909123589257,
1.843490448611629
],
[
-0.9490971328411137,
0.5016706452051828,
-1.3347210995979188
],
[
0.014334134636652791,
-1.9348239242470584,
-1.3956693476302027
],
[
0.5888498396869355,
-0.7428270998171619,
0.805184681226215
],
[
1.7998531508564621,
-1.712153587127902,
1.1432382260040697
],
[
-0.4979023045762213,
-0.04708691222045915,
1.0518570498543496
],
[
-0.1867483807299827,
1.0231413402513767,
0.09094406598240212
],
[
-0.49263790236268934,
0.638449701728434,
-1.7337489108703976
],
[
-0.845691090679759,
-0.5423808659470598,
1.0407038023311166
],
[
1.4419128280297955,
1.283993770855005,
1.0899394058998504
],
[
0.927779339363582,
0.5695224585784411,
0.3757837842996827
],
[
0.70248547395844,
-0.13415466095518724,
-0.6267283844441036
],
[
-0.9370896124710394,
0.42273279866973795,
-0.5110676465204415
],
[
1.7376646894526213,
0.22143532744006725,
-1.0694715488587703
],
[
0.1291161857229773,
-2.238151494621318,
1.7020974514333547
],
[
-0.48628939755164247,
-0.031421456229954244,
0.23468219389962047
],
[
-0.1650212301116295,
-0.7995733661814782,
-1.967624532437467
],
[
-1.8930989834739078,
1.3243917700487977,
-1.5304623281948069
],
[
0.932232832834173,
1.2385785448399138,
0.6267630757272241
],
[
-0.33990909478376097,
-0.11587235475069713,
0.4152425170029886
],
[
0.4519363544415925,
0.005180579400692171,
1.0542117206961517
],
[
-0.3469561953086463,
-0.4841428744085631,
0.5483651122853417
],
[
2.2192881094245593,
1.422663502308322,
-0.25464399184818054
],
[
-0.915789164635068,
-0.1497427553843335,
-0.04048034762709987
],
[
-1.609562790119879,
1.9478938651626971,
-0.6440349983108304
],
[
-0.20911558552190873,
-2.3015324688824252,
-1.226319512667216
],
[
0.3298000548824546,
0.5739195787139613,
0.22666156924216674
],
[
-1.5786138291660254,
-0.02714540867252455,
-0.03793977487187582
],
[
-1.7846800509016445,
-0.8674034975027861,
1.373401880277248
],
[
2.1433835819569613,
0.0601100199038853,
-1.5197167032482395
],
[
1.1011403539373736,
0.3827389529242989,
0.11167297492896369
],
[
0.5698129980745751,
0.3274046217829859,
-0.9851196939513365
],
[
-0.5912045105287377,
-1.2042038196779137,
1.1130481368684766
],
[
-0.03908181191220184,
1.1897158725647254,
-1.673455460807013
],
[
0.45387906629633906,
0.47904325578985335,
-0.6064686751017465
],
[
-0.9357756801228514,
-0.6791555860599208,
0.1305766887423493
],
[
-0.7837541410785418,
-0.0665569612307865,
-0.6635358358349273
],
[
-0.6446117408927082,
-0.8471741430331594,
0.42580774727732906
],
[
-0.8135322712270792,
1.1343008841901572,
0.24590222214285992
],
[
1.0063464228106769,
-1.0363413734787172,
0.7588154449253105
],
[
0.8804647655976447,
-1.468130765248094,
0.5766601900804786
],
[
-0.29860044940805586,
1.1128096342970233,
-0.9628175353152614
],
[
0.09758831398205102,
2.2114912435432332,
1.0596192244525555
],
[
-0.24013089355473002,
-0.27483171677806273,
-1.5086241654704682
],
[
-1.1025973878284336,
-1.144153208596372,
0.05037824770651418
],
[
-0.5712483499136847,
-0.7615170285983175,
0.09632858676373877
],
[
0.8077605089979103,
-1.337132143774792,
0.06097296557150711
],
[
-1.4182967370455322,
3.5598503538178887,
0.525000533103702
],
[
0.5646743517623547,
-0.014813221256546546,
-0.7857185349852386
],
[
-1.3261436798463817,
-0.7376624350426012,
0.9986926584722221
],
[
0.6514502600778319,
0.552194162659764,
0.8894237894635073
],
[
-0.1624640489046115,
0.3207235142950215,
0.6615714419282304
],
[
-0.09039854555533265,
-0.24652362975175543,
0.9298478071196402
],
[
-0.032931784604708005,
0.49838798253990796,
-0.21313977436388376
],
[
0.037500973504505715,
0.6431070064873576,
-1.352053731926986
],
[
2.44296449375421,
-2.1636606369408793,
0.06867703227048651
],
[
-1.7959763999677492,
-2.925932200947067,
0.3479375249799168
],
[
-0.21144597246552657,
1.0706640617160368,
0.03436670280277864
],
[
-0.013633414081723106,
0.004483067789451129,
-0.4482027050957515
],
[
-0.14791365748180646,
1.2882477894476532,
0.3422069586494534
],
[
-0.3218626893044901,
-0.34010466689235264,
-1.1565726879535019
],
[
0.8069626094861393,
0.3642042676351073,
1.5389270012762026
],
[
1.039415888445269,
-0.4289056788599874,
-0.9503460190334508
]
] |
[] | null | null | null | null | null | null | 4.237649
| 1.706418
| null |
CO_6631595144819903639452862
|
6631595144819903639452862383735880205736803619942259152664406423570993153545778890533838859956453629528814775290764909596663618747425368878042837712346835
|
294659619974627538535109841152563540449397048555859198459844365111404404575810141184419283842217350315849517127812815271394168721980027105134149312546027
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
6.71478,
-1.52407,
3.07748
],
[
6.02892,
-0.53268,
2.23012
],
[
5.79042,
0.704102,
2.78135
],
[
6.35653,
0.987778,
4.08113
],
[
7.05631,
0.00495553,
4.86721
],
[
7.21919,
-1.27451,
4.34558
],
[
4.84684,
1.65624,
2.21585
],
[
3.9844,
2.22122,
3.19622
],
[
3.05855,
3.22039,
2.84234
],
[
3.07576,
3.83964,
1.52451
],
[
3.85792,
3.13455,
0.576851
],
[
4.72698,
2.1007,
0.824516
],
[
2.18018,
3.75803,
3.89948
],
[
1.61124,
5.03632,
3.55226
],
[
1.67688,
5.62949,
2.24802
],
[
2.16367,
4.94862,
1.16905
],
[
0.591229,
6.55407,
2.12848
],
[
-0.181715,
6.492,
3.35692
],
[
0.516685,
5.56557,
4.22973
],
[
-1.53567,
6.79924,
3.47219
],
[
-2.16629,
7.06023,
2.21596
],
[
-1.50629,
6.95672,
1.04973
],
[
-0.0613295,
6.62535,
0.896871
],
[
0.603304,
6.12507,
-0.252839
],
[
1.68868,
5.37808,
-0.0464497
],
[
-2.1703,
6.08162,
4.65714
],
[
-1.47532,
5.27435,
5.55536
],
[
-0.103877,
4.87605,
5.27801
],
[
0.494442,
3.6952,
5.75332
],
[
1.68495,
3.16532,
5.15538
],
[
5.65489,
1.65813,
-0.242116
],
[
5.86487,
0.387349,
-0.733884
],
[
6.8357,
0.27611,
-1.81248
],
[
7.29349,
1.31666,
-2.55306
],
[
6.93111,
2.6473,
-2.07546
],
[
6.31293,
2.75232,
-0.844948
],
[
5.31432,
-1.15785,
1.14589
],
[
4.58316,
-2.3191,
1.40221
],
[
3.96134,
-3.13741,
0.476279
],
[
3.84374,
-2.68695,
-0.899157
],
[
4.51355,
-1.46074,
-1.24049
],
[
5.17445,
-0.738425,
-0.222576
],
[
3.04545,
-3.40188,
-1.93518
],
[
2.71535,
-4.66883,
-1.61118
],
[
2.74455,
-5.15289,
-0.307068
],
[
3.23811,
-4.4897,
0.776726
],
[
1.68204,
-6.10501,
-0.252733
],
[
1.10098,
-6.29155,
-1.49794
],
[
1.71221,
-5.36988,
-2.36784
],
[
2.55966,
-2.97181,
-3.28377
],
[
1.67762,
-3.71943,
-4.00069
],
[
1.08925,
-4.86702,
-3.48393
],
[
-0.251758,
-5.50503,
-3.79883
],
[
-0.814901,
-6.43966,
-2.92257
],
[
-0.237225,
-6.73976,
-1.64117
],
[
2.78362,
-5.12542,
2.03213
],
[
1.82486,
-6.13031,
2.13421
],
[
1.07662,
-6.5573,
0.929579
],
[
-0.179907,
-7.14717,
0.824696
],
[
-0.785315,
-7.33784,
-0.415281
],
[
0.108069,
6.55084,
-1.18679
],
[
2.17388,
4.85605,
-0.875598
],
[
2.04015,
2.16003,
5.48947
],
[
-0.148697,
3.01902,
6.26212
],
[
-2.05568,
4.80564,
6.37786
],
[
-3.23926,
6.24572,
4.89702
],
[
-3.2501,
7.21898,
2.18771
],
[
-2.25689,
7.02255,
0.225548
],
[
-0.873206,
-5.29786,
-4.75245
],
[
-1.74586,
-6.88618,
-3.29035
],
[
-1.76136,
-7.83214,
-0.475437
],
[
-0.625212,
-7.72302,
1.73448
],
[
1.60906,
-6.44707,
3.19133
],
[
3.28233,
-4.80118,
2.89026
],
[
2.83438,
-2.03276,
-3.76052
],
[
1.2634,
-3.4293,
-5.00401
],
[
4.05999,
1.86317,
4.18632
],
[
3.67341,
3.35195,
-0.439547
],
[
4.3726,
-2.74034,
2.49152
],
[
4.34574,
-1.19859,
-2.30438
],
[
6.18238,
3.6615,
-0.375251
],
[
7.21734,
3.56968,
-2.5979
],
[
7.77049,
0.980502,
-3.4908
],
[
7.17215,
-0.704949,
-2.08332
],
[
6.15862,
1.976,
4.56452
],
[
7.50432,
0.264036,
5.76793
],
[
7.80923,
-1.99488,
5.01384
],
[
6.86549,
-2.50783,
2.79118
],
[
0.659715,
1.85954,
-0.970448
],
[
-0.0744558,
2.72479,
-0.0645596
],
[
-0.0726798,
2.05306,
1.21421
],
[
0.623995,
0.756215,
1.13733
],
[
1.11071,
0.646623,
-0.207802
],
[
1.06228,
-0.564272,
-0.920345
],
[
0.487324,
-1.75796,
-0.243169
],
[
0.0798068,
-1.62705,
1.08224
],
[
0.141726,
-0.354469,
1.82359
],
[
-0.987392,
-0.256243,
2.71306
],
[
-1.68864,
0.979131,
2.82692
],
[
-1.21449,
2.19897,
2.01785
],
[
-2.38684,
2.91003,
1.61504
],
[
-2.35736,
3.62549,
0.426588
],
[
-1.17519,
3.41161,
-0.425994
],
[
-1.62425,
3.25444,
-1.81818
],
[
-3.03115,
3.4175,
-1.87537
],
[
-3.52109,
3.53753,
-0.504856
],
[
-4.64297,
2.81051,
-0.0761264
],
[
-4.74671,
2.09882,
1.22348
],
[
-3.56123,
2.1502,
2.03427
],
[
-3.10202,
0.959356,
2.79209
],
[
-3.90154,
-0.160059,
2.6666
],
[
-3.19578,
-1.44548,
2.46252
],
[
-1.75595,
-1.47462,
2.49833
],
[
-1.07467,
-2.29493,
1.50901
],
[
-1.85416,
-3.12579,
0.688941
],
[
-1.37863,
-3.2682,
-0.695942
],
[
-0.245219,
-2.57144,
-1.12702
],
[
-0.165393,
-1.85451,
-2.42642
],
[
-1.27929,
-1.90717,
-3.22075
],
[
-2.45721,
-2.6309,
-2.81835
],
[
-2.48417,
-3.25917,
-1.58398
],
[
-3.66336,
-3.15595,
-0.77272
],
[
-3.25744,
-3.02462,
0.596854
],
[
-3.94511,
-2.23934,
1.49051
],
[
-5.11224,
-1.4668,
1.00121
],
[
-5.09398,
-0.208499,
1.73768
],
[
-5.48138,
0.872417,
1.01986
],
[
-5.85312,
0.742457,
-0.413219
],
[
-5.32961,
1.97482,
-1.01718
],
[
-4.87862,
1.94967,
-2.35599
],
[
-3.72762,
2.67719,
-2.83149
],
[
-3.04712,
1.82384,
-3.78215
],
[
-3.76806,
0.509668,
-3.89759
],
[
-4.93921,
0.654243,
-3.03747
],
[
-5.3911,
-0.50201,
-2.43977
],
[
-5.9515,
-0.454996,
-1.10392
],
[
-5.5162,
-1.61953,
-0.347792
],
[
-4.77919,
-2.45932,
-1.26091
],
[
-4.74263,
-1.8037,
-2.53787
],
[
-3.58089,
-1.87133,
-3.26887
],
[
-3.13998,
-0.668552,
-4.01096
],
[
-1.6475,
-0.673875,
-3.99553
],
[
-0.919715,
0.466357,
-3.89388
],
[
-1.64478,
1.72554,
-3.71183
],
[
-0.921504,
2.45636,
-2.72244
],
[
0.253783,
1.75009,
-2.28452
],
[
0.227321,
0.487844,
-3.03405
],
[
0.542888,
-0.621355,
-2.25509
]
] |
[
false,
false,
false
] |
C120H28
|
C30H7
|
A30B7
|
[
"C",
"H"
] |
[
0.8108108108108109,
0.1891891891891892
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 148
| 2
| 0
|
[
0,
0,
0
] |
[
"md22_buckyball-catcher_2397"
] | null |
data/MD/2961/MD_7890667458612317251312961.json
| null | null | null |
{"basis-set": "light", "thermostat": "Nos\u00e9-Hoover, effective mass=1700/cm", "hash": "7890667458612317251312961339601979772712227171218720793950751378133659527318060406299244235912932892356919559939561599348145732565767944749410529436160118", "id": "MD_7890667458612317251312961"}
|
PO_1000119297034791450967503
|
10001192970347914509675039028545617939163520561985609561920045717328663527335281332686151445181202688684767076015384771206984799615719248194237008896890560
| 2025-04-16T18:34:37
|
DS_7g8q68fszjvs_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -124,780.658898
|
[
[
0.04041946442522344,
-0.6630371486400704,
-0.8237228356437185
],
[
-1.3293656327661958,
0.6974639107267513,
1.0370178534995664
],
[
1.461404992733112,
-2.4152418221305605,
0.6485492015268821
],
[
-2.638935552101771,
1.6695657006871296,
-2.301359012466823
],
[
1.499708505708506,
-0.1549559879552628,
1.9697884012221067
],
[
-1.0933738429287774,
0.49329270033158823,
-1.0368053693904535
],
[
1.0407038023311166,
0.9716161119966916,
-0.795614223495354
],
[
-0.6629937845361698,
-0.3399528925287006,
1.3632503435541194
],
[
0.8866094591203588,
-1.8420681060036896,
2.3766607788902028
],
[
-0.9667723415909955,
2.616143379091619,
-2.100800031926579
],
[
0.62281260586188,
-0.4085644450022972,
0.5763392957116142
],
[
-0.5267394336701159,
-0.7282784429585129,
1.016224765679232
],
[
-1.8835675534365572,
1.1838226908446348,
0.11262308244542568
],
[
1.489604669499668,
0.24096001522130936,
-0.9869279770839912
],
[
1.0799873440546643,
-1.835832347862784,
-1.9116154558394611
],
[
-0.8662847036221508,
0.23052487725867057,
1.4182100088377312
],
[
-0.7411142177130884,
-1.100286081090532,
0.6726249520124916
],
[
0.37495596355622035,
2.04095323213337,
-0.8110518444839651
],
[
-0.31850283853427214,
-0.7249307341373872,
1.358545338280905
],
[
0.058710226629974153,
-0.4289325646044058,
0.3245352190278836
],
[
-0.2790341320870692,
0.7035869221975151,
-1.0246157197839967
],
[
2.0898028951773884,
-0.5847519318683294,
-0.33587710040308383
],
[
-2.2392009059357125,
0.7203124570719739,
0.44341097161473586
],
[
-0.11466032804667556,
0.7942005537081945,
0.8487656056463111
],
[
0.6305270799457956,
-0.7203818396382149,
-0.7280486132078398
],
[
3.6172427453303237,
0.10844408375252551,
-0.7328620287408056
],
[
-2.0511914970643,
-1.1076536423432428,
1.2505643831580375
],
[
0.2950974970949659,
2.0954489015052458,
-0.7333737251668325
],
[
1.2505470375164776,
-1.4179281421623773,
0.22773656537786247
],
[
1.430989410257236,
-1.3239841474721321,
0.20084952003637763
],
[
0.09363567591151194,
-0.3996461833941012,
-0.538452078133666
],
[
-0.30954121282217556,
0.4292187676901497,
1.294670013235331
],
[
0.45071348671159583,
2.043190819894641,
-0.12845184765122022
],
[
-0.9866374375878573,
0.7548432930080162,
1.5983011323368947
],
[
-0.2268189809393259,
-0.510521258811294,
-1.9671692093465107
],
[
1.2894966756399902,
0.33072804670592737,
0.5475065030281099
],
[
1.4070524249041088,
1.6476451461653798,
1.9881010622993271
],
[
-1.123399148469548,
0.057211996840208654,
-1.91446447746573
],
[
1.5486925974746164,
0.19121271522654879,
1.88084862412199
],
[
0.8516536549660907,
0.6027350257559054,
-3.159283116856939
],
[
-0.8399626925544907,
-0.5959615527266328,
0.4669793620847083
],
[
1.0206392314563124,
-0.17485794344044006,
-0.30801132723656255
],
[
-0.451975382135103,
-2.8292909589942052,
0.30081548783529816
],
[
2.2708827202454858,
3.6387600136857983,
1.448686301059068
],
[
-1.1812555358937198,
-0.7930644141859992,
-2.350373459105663
],
[
0.3412564174919524,
-0.10348409754837566,
-0.331726288377719
],
[
-1.463941792811297,
-0.6142265132895627,
2.685586655078029
],
[
0.5555288622497196,
-0.9267299280491876,
1.0107999162812678
],
[
0.567766212370467,
0.014161025133881622,
0.3341464390164111
],
[
-0.08407996197597722,
-0.8646498769050984,
0.8992500954073819
],
[
-1.0953339004250842,
-1.846356815879458,
-1.4207554817366959
],
[
-0.9409229992558519,
0.44573095117341766,
-1.5538138981452763
],
[
-0.9997464061970065,
0.7867939647619733,
-0.712359480416605
],
[
-0.18563999423428357,
-0.6962583886383149,
-0.49116352283006914
],
[
0.8794283635144206,
0.46796806365364185,
0.5610014121619745
],
[
-2.3057387869607826,
-1.8191675227337862,
-2.0241886695654006
],
[
0.23680963683698356,
0.4967618286436357,
1.577260869124327
],
[
-0.3803482898762591,
-0.12938417588508297,
-1.129543841992262
],
[
-1.954389807927006,
-1.4014497826801517,
0.9017608770232262
],
[
1.6387121407618577,
0.9285035198987219,
-0.21517094899058756
],
[
0.44266510902764566,
-0.6571352940991996,
0.6272487536909108
],
[
0.3149539202710476,
-0.07188163954874034,
-0.48815405401936796
],
[
-0.5291851691301093,
0.2734826595057152,
-0.0904167584789709
],
[
-0.13281948019608797,
-0.19908069823827243,
0.3195101866678829
],
[
0.7661613241260711,
0.11790266209532292,
-0.089107596182212
],
[
-3.3807782867603886,
0.46225701116993373,
0.08664624964481432
],
[
-1.043418395235294,
0.2696549100544099,
-0.041204528162239774
],
[
-0.37046257511004094,
0.22246349034355034,
-0.42280434944117395
],
[
0.9055248812417976,
-0.004787570527041094,
1.003584129392209
],
[
-0.4053303501333909,
-0.12616655937565893,
-0.13430773624195633
],
[
0.04843770405696263,
-0.04885269853129131,
0.7040639273404217
],
[
0.4409608997443523,
0.19665360934295623,
-0.999481885163213
],
[
0.20080572229143803,
-0.04813198712446345,
-1.1049086945663351
],
[
0.8683921990717196,
1.1009712339321613,
2.0142062528474844
],
[
0.706002302784778,
2.2757828639862527,
-1.1658179149051084
],
[
0.3796405877006015,
0.1955048942306295,
0.2883426706303705
],
[
0.10856073319201812,
0.18977129241289306,
-1.3430990444715136
],
[
-0.36033705684925244,
0.947661781002004,
-1.134283538548597
],
[
0.6556348961042391,
0.1979939937945236,
0.1761532292239508
],
[
-0.2253949037672304,
0.024862852335509028,
0.21740463398250712
],
[
-0.7692401755030133,
-0.5913432756612195,
0.056542888717022496
],
[
0.17088188875379468,
-0.49211319670549214,
-0.17597760460315337
],
[
0.23819685452076356,
0.30273868584328945,
0.7620113793827842
],
[
-0.5302519260860639,
-1.5635794943436898,
0.07607841752423974
],
[
0.3912096969802407,
-0.5615608091022922,
-0.027424977050371672
],
[
0.0006432544444406197,
-0.05710748934980823,
-0.4505313574752133
],
[
0.7372374668243755,
-0.6081555387434796,
0.7557626120107089
],
[
-0.07160584384793257,
-0.16465220158743546,
-0.6362468052502839
],
[
-0.8844499267461093,
0.2228576700480067,
0.21196590807129467
],
[
0.7214399237733893,
-0.13654315579803192,
0.0804235007350792
],
[
-0.7312445476653133,
0.4175213006629647,
-0.5412100351417438
],
[
0.48716101604004436,
0.2763646378509487,
0.356870964024478
],
[
-0.5867900447516573,
-0.01470828012510711,
-0.451242528779183
],
[
1.0795493666052682,
-1.6488766867161568,
0.21351877663197497
],
[
0.0575732198257006,
0.6734532063969929,
-0.15315594400234916
],
[
-0.6289139352806935,
-0.14420515931622774,
0.8792028701741375
],
[
0.6698019488485629,
0.5047581694029051,
-0.36214620726398516
],
[
0.9476314261292736,
-0.45405252271194146,
0.7038167519481883
],
[
0.4616846049984458,
2.147737337988581,
0.21070097716051442
],
[
0.16447180691520896,
-0.8092739162240409,
0.2867872002234563
],
[
-0.797374806113718,
-2.6620486194807866,
1.6509625001137753
],
[
2.0308970964388227,
1.5820222477326122,
-0.882385795400441
],
[
-0.8379679437750635,
0.3229667393897992,
-0.4636403260843626
],
[
-0.6388529878947096,
-0.6943070039627881,
1.5351846791095813
],
[
-0.04626949886193296,
-0.10032545622025645,
-0.7045756237664487
],
[
-0.9653543353934461,
-1.5435322691104456,
0.07065139992108051
],
[
0.11860646150162953,
0.47388726383607277,
-0.837638376585419
],
[
-0.5330489107876522,
0.598255513822974,
1.1250122931346502
],
[
1.6425238454947197,
0.3080989227264418,
1.1325749928549136
],
[
-1.0280588296337039,
1.7120972137928316,
-0.7072858802602358
],
[
-0.038117480969660444,
-1.015504921554482,
0.04530551483222278
],
[
-0.2565429059579875,
1.0909758079830747,
0.7355766216449827
],
[
0.10371175909385377,
-0.7213575319759781,
-2.1735693346821647
],
[
-0.23894922172343883,
0.6348201262319543,
-0.17302884553791303
],
[
-0.5491890302594529,
0.017027305673503034,
0.7069649858913714
],
[
-0.9698425201471575,
0.08331068277278068,
-0.06921518079989286
],
[
-0.9375189170996553,
-1.276981795254279,
0.7933983177860336
],
[
1.0140435512530321,
-0.17106792075952823,
0.48076914712509694
],
[
-1.1843907606057325,
-0.09137944158556408,
-1.4643710974399127
],
[
-0.8855600478059645,
0.817018745180687,
-0.6984396030645147
],
[
-0.2113974046691579,
0.5904803299935978,
1.0317881425691549
],
[
0.677698552168861,
0.12262501301009751,
-0.4983576276671775
],
[
-0.31277530769108175,
-0.18183999780947455,
-0.5642710655960792
],
[
0.0792682810071674,
-0.703374438088402,
1.3481379533447624
],
[
1.420243785310669,
-1.5767318270567399,
-0.5400001766429172
],
[
-0.22127314569147902,
-0.18219731802561545,
-0.26787568087136854
],
[
-1.297800901536954,
-0.6550538171119711,
-1.1662558923545043
],
[
0.17390826956501707,
0.4594209987748349,
0.4169432571579698
],
[
0.2874719194240466,
-0.16208417935444233,
-0.3164564864712031
],
[
0.16863042447927587,
1.0723249068954295,
1.272441573575887
],
[
0.15657520359491095,
0.6208959124694738,
-0.7407586320611036
],
[
-1.0622644347904917,
-0.19073354187844724,
0.6830583554109743
],
[
-1.1183038662612284,
0.36244325137570427,
0.2702945305869436
],
[
1.2038352247947586,
0.23496015780562324,
-1.075503495711343
],
[
0.5373246114322506,
-1.3352804965382365,
1.0027602114180976
],
[
-0.19944148758272537,
-0.8625857455594302,
-1.2877837935359169
],
[
-1.0372476832502395,
1.8319035600493905,
0.7856361431878275
],
[
1.1299384553377576,
-0.7316131425484685,
-0.6548543422340284
],
[
-0.34024386566587356,
0.21862273166107474,
-0.3646808391369748
],
[
0.7483690322956578,
-0.551456972893454,
0.42419330168910996
],
[
0.6845283985332044,
-0.39170014499535644,
-0.02051972050934511
],
[
0.8336835703096848,
-1.0555820263794105,
0.31364042156389854
],
[
-0.8654868041103799,
-0.6270059147090674,
-1.425083219305975
],
[
1.111478356307275,
1.8522239791372084,
1.0590511546914578
],
[
0.041379805870205975,
0.6391608730324038,
-0.3337813132615681
],
[
0.17452967717391257,
0.6612635567905362,
0.1391584449042767
],
[
0.6612678932009262,
0.13961333435419393,
-0.22098911081093012
],
[
-0.5215617596643849,
0.5191897431810224,
-0.3653096186435334
]
] |
[] | null | null | null | null | null | null | 4.52727
| 1.542515
| null |
CO_1140803791670286508475610
|
11408037916702865084756101208315054958834508240651786700316727725982975240337155912483894192527608469588487141907218777874448832519064984715838176604977644
|
10200062171289647214060840055291872454775980774450814729552656016609505602617788148483908739991280533553720163702659517731475799058631930209364288233751632
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
7.17416,
-1.47305,
2.75964
],
[
6.28805,
-0.716601,
1.95481
],
[
5.96796,
0.616941,
2.48337
],
[
6.65594,
1.01967,
3.70118
],
[
7.55586,
0.247288,
4.33844
],
[
7.86749,
-1.01574,
3.87395
],
[
4.88736,
1.41794,
1.93836
],
[
4.04583,
2.06924,
2.81923
],
[
3.19624,
3.14193,
2.45773
],
[
3.29727,
3.60955,
1.16529
],
[
4.09188,
2.91771,
0.231496
],
[
4.94551,
1.8716,
0.56323
],
[
2.27648,
3.6353,
3.46906
],
[
1.62881,
4.82298,
3.14124
],
[
1.86184,
5.55192,
1.91259
],
[
2.54029,
4.8873,
0.816124
],
[
0.728704,
6.34573,
1.61545
],
[
-0.219452,
6.01579,
2.67962
],
[
0.362706,
5.16344,
3.585
],
[
-1.58431,
6.21095,
2.62258
],
[
-2.02599,
6.66668,
1.37401
],
[
-1.20513,
6.88962,
0.29633
],
[
0.267299,
6.58381,
0.318388
],
[
1.04307,
6.1429,
-0.799719
],
[
2.12214,
5.32575,
-0.483232
],
[
-2.36183,
5.5987,
3.66317
],
[
-1.74338,
4.75241,
4.5436
],
[
-0.391449,
4.37369,
4.48006
],
[
0.325911,
3.35458,
5.06666
],
[
1.57749,
2.99325,
4.56224
],
[
5.94959,
1.42116,
-0.452194
],
[
6.06051,
0.105144,
-1.04092
],
[
6.89497,
-0.10008,
-2.16811
],
[
7.71731,
0.934321,
-2.70346
],
[
7.74133,
2.1636,
-1.94884
],
[
6.78294,
2.4209,
-0.972951
],
[
5.32469,
-1.42563,
0.942777
],
[
4.54809,
-2.44414,
1.48825
],
[
3.64634,
-3.13783,
0.602362
],
[
3.57561,
-2.74277,
-0.719332
],
[
4.38816,
-1.68478,
-1.2421
],
[
5.21015,
-0.973501,
-0.412297
],
[
2.83361,
-3.48385,
-1.72678
],
[
2.39799,
-4.80613,
-1.38296
],
[
2.49094,
-5.12741,
0.0385547
],
[
2.96273,
-4.31775,
1.05
],
[
1.37404,
-5.96531,
0.167229
],
[
0.589308,
-6.09358,
-1.01707
],
[
1.2995,
-5.39893,
-2.00078
],
[
2.38189,
-3.05298,
-2.99939
],
[
1.32813,
-3.63537,
-3.62517
],
[
0.709008,
-4.83443,
-3.08984
],
[
-0.602881,
-5.39385,
-3.35656
],
[
-1.32773,
-6.00828,
-2.34138
],
[
-0.786199,
-6.35394,
-1.06522
],
[
2.59055,
-4.62892,
2.37922
],
[
1.46394,
-5.46106,
2.54563
],
[
0.747622,
-6.01902,
1.44299
],
[
-0.657741,
-6.31002,
1.38956
],
[
-1.43159,
-6.57577,
0.221737
],
[
0.720353,
6.45337,
-1.82346
],
[
2.59537,
4.81529,
-1.30984
],
[
2.08752,
2.10401,
4.98994
],
[
-0.114901,
2.71594,
5.81899
],
[
-2.47034,
4.23755,
5.21587
],
[
-3.36378,
5.71951,
3.71242
],
[
-3.0719,
6.68891,
1.16768
],
[
-1.63096,
7.05986,
-0.677654
],
[
-1.19703,
-5.17474,
-4.30041
],
[
-2.37015,
-6.22217,
-2.53394
],
[
-2.51201,
-6.72732,
0.161828
],
[
-1.19492,
-6.39357,
2.38385
],
[
1.06744,
-5.5461,
3.6006
],
[
2.9637,
-4.08462,
3.16833
],
[
2.87703,
-2.253,
-3.41458
],
[
0.896077,
-3.26869,
-4.57081
],
[
4.03275,
1.76249,
3.91418
],
[
4.21781,
3.19066,
-0.782849
],
[
4.48,
-2.72301,
2.5345
],
[
4.40926,
-1.47409,
-2.31661
],
[
6.91942,
3.43031,
-0.527792
],
[
8.32867,
3.04684,
-2.24136
],
[
8.1723,
0.757332,
-3.69805
],
[
6.95222,
-0.94056,
-2.8125
],
[
6.34372,
2.01885,
4.0769
],
[
7.98206,
0.603892,
5.29532
],
[
8.55854,
-1.67135,
4.33259
],
[
7.32863,
-2.53418,
2.57615
],
[
0.342613,
2.44724,
-0.0137396
],
[
-0.657556,
2.93463,
0.937437
],
[
-0.673357,
1.99672,
2.06581
],
[
0.221926,
0.906216,
1.76636
],
[
0.905941,
1.22336,
0.526681
],
[
1.10644,
0.190617,
-0.371985
],
[
0.836529,
-1.20933,
-0.00984301
],
[
0.253571,
-1.49953,
1.22167
],
[
-0.0890537,
-0.408888,
2.12529
],
[
-1.34823,
-0.680204,
2.76635
],
[
-2.22952,
0.340899,
3.04862
],
[
-1.90492,
1.74903,
2.66202
],
[
-3.10602,
2.4377,
2.20341
],
[
-3.11703,
3.28448,
1.13969
],
[
-1.81368,
3.55624,
0.487251
],
[
-2.07512,
3.73966,
-0.964145
],
[
-3.51569,
3.53144,
-1.14318
],
[
-4.13819,
3.34174,
0.140084
],
[
-5.16049,
2.35358,
0.252599
],
[
-5.12624,
1.40086,
1.32166
],
[
-4.18495,
1.42165,
2.31435
],
[
-3.6176,
0.149236,
2.88662
],
[
-4.07787,
-1.05136,
2.39779
],
[
-3.15616,
-2.15551,
2.08994
],
[
-1.78991,
-1.99085,
2.39392
],
[
-0.799915,
-2.50145,
1.37159
],
[
-1.24076,
-3.10642,
0.17934
],
[
-0.616708,
-2.85395,
-1.10664
],
[
0.395608,
-1.87486,
-1.21036
],
[
0.365736,
-0.940824,
-2.29019
],
[
-0.645898,
-0.989588,
-3.20892
],
[
-1.69418,
-1.99382,
-3.1359
],
[
-1.70894,
-2.92486,
-2.11713
],
[
-2.99699,
-3.15371,
-1.42011
],
[
-2.6873,
-3.25648,
-0.0209819
],
[
-3.63124,
-2.73982,
0.861776
],
[
-4.89807,
-2.10982,
0.494128
],
[
-5.13352,
-1.04303,
1.42056
],
[
-5.61611,
0.148587,
0.91137
],
[
-5.96822,
0.265523,
-0.503649
],
[
-5.67204,
1.63803,
-0.908364
],
[
-5.09638,
1.85205,
-2.18259
],
[
-3.97693,
2.78232,
-2.24439
],
[
-3.03474,
2.29843,
-3.2661
],
[
-3.54458,
1.03768,
-3.75192
],
[
-4.84468,
0.769392,
-3.07405
],
[
-5.15282,
-0.522294,
-2.71002
],
[
-5.68823,
-0.778621,
-1.36146
],
[
-5.14093,
-2.05737,
-0.88162
],
[
-4.19472,
-2.51869,
-1.82643
],
[
-4.16847,
-1.60195,
-2.94888
],
[
-2.96243,
-1.34195,
-3.60119
],
[
-2.65152,
0.0149774,
-3.9956
],
[
-1.23195,
0.231022,
-3.76097
],
[
-0.714691,
1.42015,
-3.26015
],
[
-1.68449,
2.42598,
-3.03012
],
[
-1.20094,
3.14052,
-1.84601
],
[
0.0214157,
2.52915,
-1.37546
],
[
0.31046,
1.45837,
-2.26511
],
[
0.899845,
0.297632,
-1.78593
]
] |
[
false,
false,
false
] |
C120H28
|
C30H7
|
A30B7
|
[
"C",
"H"
] |
[
0.8108108108108109,
0.1891891891891892
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 148
| 2
| 0
|
[
0,
0,
0
] |
[
"md22_buckyball-catcher_1854"
] | null |
data/MD/2961/MD_7890667458612317251312961.json
| null | null | null |
{"basis-set": "light", "thermostat": "Nos\u00e9-Hoover, effective mass=1700/cm", "hash": "7890667458612317251312961339601979772712227171218720793950751378133659527318060406299244235912932892356919559939561599348145732565767944749410529436160118", "id": "MD_7890667458612317251312961"}
|
PO_1001186444879773273064958
|
1001186444879773273064958353731352843546938127511289929202524109470952912914453298225394772022498835036245750164759120309061756787470487081023131935519146
| 2025-04-16T20:41:37
|
DS_7g8q68fszjvs_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -124,779.078151
|
[
[
-0.9263526603452525,
-0.7118824752736985,
-0.7489631205190959
],
[
0.48362684157214597,
0.26735270977832737,
0.5199225965369425
],
[
-1.020105852978335,
-0.4115270805807857,
-0.6318063210108632
],
[
0.9066566843536031,
-0.5095932669878213,
1.4798737645843745
],
[
0.17554569812830348,
0.6200589852641925,
-1.7929669311570477
],
[
0.2382614670355754,
2.4762854711914257,
1.0411287705493426
],
[
-0.2658787638867462,
0.46529683485336526,
0.8038880945195872
],
[
-0.9079576074706208,
-0.4183183328926576,
1.813074866135753
],
[
1.1226793043447985,
0.2986919476672861,
-1.2773980906517248
],
[
0.5087736854241001,
-0.2161106491221134,
2.07237919823013
],
[
-1.503277371459525,
1.0694672124483804,
0.9616597137411155
],
[
0.3356247213183824,
-0.719224018064069,
-0.5945001824251828
],
[
0.4698674114044878,
-1.3978245435940622,
1.7754825244643289
],
[
1.2110206568110868,
-0.5909746807780646,
-1.4220303863913735
],
[
-1.8037559202075153,
0.1390270516694579,
-1.2604644080785432
],
[
-0.5336906995253808,
-0.0013243007054306066,
0.6352450944501802
],
[
-0.42111358303008983,
1.3531855350387918,
1.1506144600775603
],
[
0.686614211930823,
-0.10860496457799672,
-0.8327078779719215
],
[
0.1182088126688611,
0.22734758936587413,
1.658846094202903
],
[
-0.6367324832139706,
-0.7968197455837904,
-1.368137478063716
],
[
-0.13745033285163233,
0.9290759260702097,
0.7110628937099774
],
[
-1.6653073456840917,
-0.17867571914784827,
0.7250825085010392
],
[
0.3744286560527892,
-0.9124414558139422,
-1.8560313474596806
],
[
1.03654952117744,
-0.30305350923760777,
0.9215435812226768
],
[
1.5724127623082407,
-0.2964812456504339,
0.7055122884107015
],
[
-0.7992394625814437,
-0.40966806144656726,
-0.06456958434902231
],
[
2.5065579521244294,
-0.4700365314097001,
0.5267437700805059
],
[
-1.6018092883424528,
0.6063038915069242,
-1.150731543158092
],
[
0.7461704722278977,
-1.716078038530906,
-0.9463348394226458
],
[
-0.8984565323060009,
1.8385642864085214,
-0.8744241459242922
],
[
-1.2469044527888276,
-1.897899389775703,
0.22507140755213195
],
[
1.633681904709389,
2.140118264933247,
-1.1077273613198735
],
[
-1.5684362739805562,
-1.1702323806821888,
1.1710389530147398
],
[
0.16052220433194295,
-2.20100146680968,
1.1928857885598587
],
[
-1.862206395855125,
1.046497246612236,
2.3814655216023883
],
[
1.761415209158976,
0.27976221539156015,
-3.1582900788776156
],
[
-0.43222736921877286,
-1.8767116886098734,
0.9481994958903713
],
[
-0.08642639363803832,
2.325061831658887,
0.38594399384359174
],
[
-0.9953059219575858,
-1.116521601590914,
1.1109753327020282
],
[
0.19764317819396776,
0.32648963919068336,
0.06640171773882238
],
[
0.28112384825403874,
-0.2713179234389976,
1.2813225420547283
],
[
-0.04741301028179161,
-0.19182154724531314,
0.549483906165977
],
[
0.42192188992679686,
1.3994723795422845,
0.5225461248229284
],
[
-2.484034636558462,
-1.009429610598009,
0.7711091683811288
],
[
0.3293534046122786,
0.6627205906815961,
0.48868743249734525
],
[
0.7890445617544141,
-1.2643758502503768,
-1.7750532198357127
],
[
0.648328044596989,
0.5693403293420586,
-0.39096989348567046
],
[
2.0851846181119753,
0.926387351628373,
-0.5179495298094656
],
[
-0.8794370363352008,
-2.29384401326085,
-0.47097753246434304
],
[
-0.2471103460775305,
-2.064261437979939,
-0.12430363747208946
],
[
1.0158735164376371,
1.1529647945089725,
0.41805034273055197
],
[
0.3511811599516812,
-0.3237485941831269,
0.17716534740899065
],
[
0.9344140472603729,
0.12901644828400596,
-0.5415092474586579
],
[
0.5749906720803059,
-0.12291295065999744,
-0.627413537285733
],
[
-2.503778313064402,
0.06093046874968453,
0.39820953063187453
],
[
-0.79167676286118,
-1.1456622794121127,
-1.0110210732111609
],
[
-0.33933105127876606,
-0.14107166916837086,
0.9022899190908134
],
[
-0.2693023598896981,
0.13496643698020636,
0.972882343830589
],
[
-0.4165551484280595,
1.9449277604558968,
-1.7539045463633933
],
[
1.093412870622288,
-2.6227520685260695,
1.5800491810051351
],
[
-0.3454514609032958,
0.2548608123676835,
-0.07361490278164705
],
[
0.2426533834786275,
-0.09847467626577913,
-0.11196611627133168
],
[
-0.5239901494828182,
0.0044429993574469796,
-0.12407337408037733
],
[
0.08481801902436531,
0.0032537951813082816,
1.178931219924648
],
[
-0.41120661985296025,
0.0934648213421436,
-0.27742142106300616
],
[
0.11009061877763103,
0.3236258737690882,
-0.1271708720219967
],
[
1.1022461385868387,
-0.41734220691385526,
-0.2121710202827445
],
[
-0.11132432753360293,
0.7165311072118421,
0.7247659505425648
],
[
-0.6081035018187989,
0.06352494308605702,
-0.14908405464608349
],
[
-1.0779579039921166,
-0.24437450476244205,
-0.005963518296617381
],
[
0.8632448799387191,
0.5517431759791978,
0.04827075225694535
],
[
-0.2443328752226975,
-0.17758684649890438,
1.2556509925455774
],
[
0.5196103749888582,
-0.06509212180102446,
-0.5015015251999706
],
[
0.4775211757429425,
1.3141188138347473,
1.3877727443099048
],
[
0.19373997520187536,
1.5663504605829377,
-0.8941244583263317
],
[
0.11167210764688566,
1.0186488190872753,
-1.1462780496875014
],
[
0.3675532773793502,
0.20553674602699276,
-1.8197442653156641
],
[
0.44853227228539594,
-0.4838783533747695,
-1.4474070599940008
],
[
0.5213059114513715,
-0.5645529322714331,
-0.605852904826358
],
[
0.22622619363900476,
0.07297007855664522,
-1.5255751936852098
],
[
0.351025482818678,
1.782381753394913,
0.2568872169429582
],
[
1.0974934327993338,
1.446257911240635,
-0.4723348289164316
],
[
-0.16581956326443942,
0.07237989310255814,
-0.7243756736074595
],
[
-0.2019362244801265,
0.03525085351720783,
-0.3045369952320471
],
[
-0.6799491491613018,
-0.7245794848957922,
-0.7414698033650733
],
[
-0.01080269210730018,
-0.3816175571974295,
0.5775578270312209
],
[
0.11862163893799474,
-0.735745741650195,
0.12615832019591786
],
[
0.11283123014414853,
0.363671756439208,
-0.9574577320731481
],
[
-1.9591902142288018,
-0.6448979439784522,
0.29887797967301966
],
[
2.044066774793433,
-0.10709936289056812,
0.42589490912616923
],
[
-0.2366353131393032,
0.3055512816222819,
0.2544904829203724
],
[
1.0963009199420675,
-0.1916819148307532,
-1.2932606798585617
],
[
0.04581721125824978,
-0.45086092466485783,
-0.6106142834346432
],
[
-0.6146037809934978,
0.9861864509072911,
-0.5400088494636973
],
[
0.011114610106657149,
-1.149504339017705,
2.02413229623033
],
[
-0.3054918727999381,
0.17364548309537947,
1.5956472491781786
],
[
1.1109840055228084,
1.7160216651958353,
1.1284554029843572
],
[
-0.6890556109804263,
0.025336301621895704,
-0.356504103705479
],
[
0.0009329570133693128,
-1.439519129494483,
-1.0137877030400184
],
[
-0.3223370926011626,
1.6033660596724841,
0.10850652806214237
],
[
-0.13238800736227707,
-0.554232275543092,
-0.9893043299777436
],
[
0.26342045283662163,
-1.5687658411702008,
0.6324004092343013
],
[
-0.8261252069998114,
1.4370647212137089,
-0.9920926418585518
],
[
2.5669164483436653,
1.030409164065116,
0.325438493312133
],
[
-0.43844578171811793,
-0.24709386771804825,
-0.13104025101304664
],
[
-0.021343248206521274,
-0.7134609286556802,
0.05764563787921459
],
[
-0.6056317478964651,
-1.6748214300798816,
-0.6561552653510463
],
[
-0.4623047116842243,
0.39264374789623335,
1.9017241037397357
],
[
-0.6706562216954045,
0.008624599896581184,
-0.5751944833686387
],
[
0.727111948563587,
0.7972620594435766,
1.0101060906188584
],
[
-1.2725543202460285,
1.11110976142412,
0.07556932294444679
],
[
1.1828730169692117,
-0.47135480016827813,
1.0653996595025046
],
[
-0.21373906627978995,
1.0847573954837295,
0.690209096144182
],
[
-0.9642355415128108,
0.1947308449760039,
-1.0124477522294903
],
[
-1.3874691955826006,
-1.1095356444525286,
-0.19383624351253467
],
[
-0.20676611837257455,
0.4627470255440104,
-0.8722732863708228
],
[
-0.06417106823417586,
0.30704213951438436,
-2.2778860230254314
],
[
0.5716386268487901,
0.0069461922551087235,
-0.40924179230522445
],
[
-0.3585825452054344,
-1.283408355452347,
0.4719575612124964
],
[
1.7090573901093997,
-1.7902566746632609,
0.5461492065760214
],
[
0.8387051335413735,
1.7962192389495921,
1.5285543076231807
],
[
-0.18703328289260962,
-0.24119548230548954,
0.02876961118412127
],
[
-1.3619450840267113,
-1.8029016473606736,
0.2057895587527332
],
[
1.208267036213399,
0.10470306250902134,
-0.35996239099155125
],
[
0.826897088049242,
-0.6621611937412784,
0.09584204151797412
],
[
0.35460735780086705,
0.3381897080641024,
-1.3736533920798715
],
[
0.29482863965078226,
-0.6722086566150458,
-2.5210155443648876
],
[
0.699931328238695,
-0.3250638274544319,
-0.9357626708916812
],
[
0.2686787840756075,
-0.8043043899170329,
0.8662933764429308
],
[
-1.2995528113345378,
-0.7228709392021089,
0.15576212664677483
],
[
-1.3199729678613272,
-0.8710374094096558,
-0.5049836627431882
],
[
0.7420031818430507,
0.2729098196931884,
0.44888785793738073
],
[
2.0224150777158667,
-0.6775814690883294,
-0.02366309767289131
],
[
-0.796351413261664,
2.8332717837322794,
1.3785491994102486
],
[
0.03019212724847633,
-1.2922719782896284,
0.23964738379623837
],
[
0.18393665223306824,
2.1915090644658397,
0.3538922837275462
],
[
0.2909124274275197,
0.2825088977326237,
0.5500216210543443
],
[
-0.8446546885965349,
0.31808914498306046,
-0.07210279647863337
],
[
-1.0703691858095126,
-0.0795171909635568,
-0.6821086815355513
],
[
0.5012196585246167,
0.007020951970233347,
-0.31056547295630754
],
[
-1.000370849293175,
1.495194302492454,
0.31699940505203855
],
[
-0.01927916022495694,
0.3030183843134483,
-0.28691555797100204
],
[
0.7688889262614185,
-0.9150346292271976,
-1.4879438243202752
],
[
-0.7173983892898541,
0.42572231999264487,
-0.0791811191583272
],
[
0.6637136286609195,
0.07665776195235167,
1.5811419564234301
],
[
0.7152562025571647,
-0.8112730014138583,
0.5567604028004964
],
[
0.43398795183713695,
-0.24946458327829368,
-0.22974822615781096
],
[
-1.8541493453503948,
1.932083312880541,
-0.2077778029165754
]
] |
[] | null | null | null | null | null | null | 3.627071
| 1.554598
| null |
CO_1200893046998681703915347
|
12008930469986817039153478941927155074739509885050595898991488804652072932901269998876242494172012170491149488507383464723384789876142004251792592825001575
|
504922303461566102429784163622785004090958608319270935136415762565549202320168454500993906012300082302225012171402311842218264359938816255564359899556987
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
6.20423,
-1.59644,
2.98644
],
[
5.75628,
-0.740356,
1.92141
],
[
6.11253,
0.65872,
2.00854
],
[
6.86459,
1.12187,
3.09073
],
[
7.32233,
0.204551,
4.08922
],
[
7.03964,
-1.17611,
3.98408
],
[
5.39433,
1.62511,
1.10749
],
[
4.54556,
2.57494,
1.70565
],
[
3.67119,
3.44991,
1.0231
],
[
3.70576,
3.40063,
-0.508335
],
[
4.71711,
2.53758,
-1.03554
],
[
5.51678,
1.67357,
-0.27901
],
[
2.9713,
4.51674,
1.77753
],
[
2.44442,
5.52567,
1.03528
],
[
2.46572,
5.42952,
-0.401537
],
[
2.81935,
4.35484,
-1.24335
],
[
1.37552,
6.25138,
-0.812202
],
[
0.756057,
6.87915,
0.335004
],
[
1.4537,
6.40887,
1.44753
],
[
-0.535935,
7.37689,
0.400603
],
[
-1.25744,
7.31169,
-0.91535
],
[
-0.61212,
6.82184,
-2.06485
],
[
0.637172,
6.1764,
-1.95931
],
[
1.01257,
5.13572,
-2.87858
],
[
1.99685,
4.24139,
-2.48027
],
[
-1.06842,
7.45807,
1.74619
],
[
-0.422952,
6.95566,
2.85785
],
[
0.967701,
6.36706,
2.76388
],
[
1.68177,
5.5199,
3.65921
],
[
2.6651,
4.54941,
3.2185
],
[
6.49205,
0.769662,
-0.978724
],
[
6.27445,
-0.663324,
-1.14245
],
[
7.21988,
-1.28744,
-2.02121
],
[
8.13647,
-0.644252,
-2.85131
],
[
8.31539,
0.680765,
-2.70841
],
[
7.53226,
1.31348,
-1.65206
],
[
4.89502,
-1.33552,
0.847176
],
[
3.96753,
-2.34717,
1.31299
],
[
3.26851,
-3.1931,
0.467716
],
[
3.43551,
-3.07404,
-0.950095
],
[
4.31571,
-2.09468,
-1.40102
],
[
5.1312,
-1.33066,
-0.552265
],
[
2.67573,
-3.91971,
-1.87075
],
[
2.23743,
-5.07716,
-1.29647
],
[
2.01676,
-5.2723,
0.143253
],
[
2.33213,
-4.23281,
1.0624
],
[
0.883991,
-6.15068,
0.344981
],
[
0.265431,
-6.36251,
-0.908444
],
[
1.06554,
-5.63145,
-1.86079
],
[
2.03482,
-3.39783,
-3.02856
],
[
0.970797,
-4.09296,
-3.62986
],
[
0.418395,
-5.20373,
-3.01068
],
[
-0.952948,
-5.53731,
-3.2664
],
[
-1.70605,
-6.07712,
-2.28341
],
[
-1.08718,
-6.41844,
-1.05652
],
[
1.63353,
-4.3283,
2.29593
],
[
0.577047,
-5.23575,
2.49301
],
[
0.10148,
-6.13634,
1.48343
],
[
-1.26921,
-6.6362,
1.35846
],
[
-1.92371,
-6.48861,
0.103954
],
[
0.49458,
4.89019,
-3.80081
],
[
2.1318,
3.35074,
-3.09063
],
[
3.22058,
3.92686,
3.93298
],
[
1.24296,
5.39909,
4.62292
],
[
-0.842477,
6.95651,
3.86886
],
[
-2.12969,
7.69138,
1.88817
],
[
-2.33153,
7.66571,
-0.923647
],
[
-1.13514,
6.56518,
-3.01689
],
[
-1.30154,
-5.20896,
-4.23737
],
[
-2.75995,
-6.13417,
-2.39981
],
[
-3.01122,
-6.75235,
0.0171825
],
[
-1.95109,
-6.65387,
2.17357
],
[
-0.0441028,
-5.11897,
3.4134
],
[
1.67989,
-3.56023,
2.99923
],
[
2.37022,
-2.44682,
-3.30601
],
[
0.27368,
-3.69305,
-4.32953
],
[
4.44011,
2.52721,
2.86049
],
[
4.85683,
2.71155,
-2.06776
],
[
3.63057,
-2.23249,
2.37266
],
[
4.51064,
-2.00996,
-2.4305
],
[
7.61417,
2.35669,
-1.59951
],
[
8.96955,
1.12905,
-3.39374
],
[
8.87774,
-1.28996,
-3.31823
],
[
7.23555,
-2.38336,
-1.97706
],
[
7.19543,
2.17715,
3.28776
],
[
8.01883,
0.659228,
4.78686
],
[
7.34736,
-1.7757,
4.82232
],
[
5.83577,
-2.62869,
3.15646
],
[
-1.50457,
2.20182,
3.0949
],
[
-2.86467,
1.69044,
3.5182
],
[
-2.70672,
0.287523,
3.88599
],
[
-1.34913,
-0.113011,
3.69893
],
[
-0.587905,
1.07156,
3.22644
],
[
0.432208,
0.887615,
2.26034
],
[
0.681818,
-0.386665,
1.63619
],
[
-0.0114249,
-1.51821,
2.08028
],
[
-1.07013,
-1.39008,
3.08925
],
[
-2.09172,
-2.34134,
2.84891
],
[
-3.42802,
-1.91773,
3.11407
],
[
-3.73554,
-0.62753,
3.63833
],
[
-4.94808,
-0.0778245,
3.01723
],
[
-5.11367,
1.29261,
2.62541
],
[
-4.011,
2.14247,
2.9159
],
[
-3.9859,
3.10373,
1.78834
],
[
-4.95177,
2.83646,
0.805979
],
[
-5.68156,
1.70968,
1.33462
],
[
-6.01436,
0.725571,
0.44042
],
[
-5.8626,
-0.685417,
0.821574
],
[
-5.34194,
-1.10151,
2.0647
],
[
-4.46378,
-2.27981,
2.12752
],
[
-4.08098,
-3.01985,
0.996139
],
[
-2.71715,
-3.34473,
0.69935
],
[
-1.69922,
-3.10538,
1.63297
],
[
-0.373235,
-2.58953,
1.22581
],
[
-0.0885673,
-2.37015,
-0.137992
],
[
0.606834,
-1.2327,
-0.634208
],
[
1.0131,
-0.249158,
0.284053
],
[
0.832348,
1.15541,
-0.0668801
],
[
0.298194,
1.55229,
-1.32036
],
[
-0.204007,
0.505617,
-2.23925
],
[
-0.00559578,
-0.884853,
-1.9776
],
[
-1.07691,
-1.79953,
-2.21608
],
[
-1.16104,
-2.65103,
-1.07945
],
[
-2.45764,
-3.14294,
-0.686581
],
[
-3.70172,
-2.71755,
-1.30476
],
[
-4.70217,
-2.59013,
-0.230216
],
[
-5.54572,
-1.46212,
-0.283518
],
[
-5.48572,
-0.572813,
-1.45123
],
[
-5.7674,
0.802746,
-1.01056
],
[
-5.02634,
1.87509,
-1.50147
],
[
-4.61376,
2.93522,
-0.567648
],
[
-3.36509,
3.37348,
-1.04774
],
[
-3.04262,
2.61507,
-2.25059
],
[
-4.04984,
1.60297,
-2.54973
],
[
-3.79714,
0.346679,
-3.03124
],
[
-4.55915,
-0.840275,
-2.51305
],
[
-3.60175,
-1.91146,
-2.4359
],
[
-2.25711,
-1.42087,
-2.85306
],
[
-2.39532,
-0.0250488,
-3.17256
],
[
-1.4067,
0.910862,
-2.86672
],
[
-1.69298,
2.20883,
-2.36707
],
[
-0.68113,
2.59622,
-1.36576
],
[
-1.00525,
3.32221,
-0.202114
],
[
-2.38707,
3.66499,
-0.0653836
],
[
-2.72936,
3.52592,
1.31141
],
[
-1.49903,
3.1043,
2.01743
],
[
-0.425722,
2.92608,
1.06603
],
[
0.543137,
1.84393,
1.16356
]
] |
[
false,
false,
false
] |
C120H28
|
C30H7
|
A30B7
|
[
"C",
"H"
] |
[
0.8108108108108109,
0.1891891891891892
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 148
| 2
| 0
|
[
0,
0,
0
] |
[
"md22_buckyball-catcher_580"
] | null |
data/MD/2961/MD_7890667458612317251312961.json
| null | null | null |
{"basis-set": "light", "thermostat": "Nos\u00e9-Hoover, effective mass=1700/cm", "hash": "7890667458612317251312961339601979772712227171218720793950751378133659527318060406299244235912932892356919559939561599348145732565767944749410529436160118", "id": "MD_7890667458612317251312961"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Chmiela, S., Vassilev-Galindo, V., Unke, O. T., Kabylda, A., Sauceda, H. E., Tkatchenko, A., and Müller, K. MD22 buckyball catcher. ColabFit, 2023. https://doi.org/10.60732/3ac33c6f
Cite this dataset
Chmiela, S., Vassilev-Galindo, V., Unke, O. T., Kabylda, A., Sauceda, H. E., Tkatchenko, A., and Müller, K. MD22 buckyball catcher. ColabFit, 2023. https://doi.org/10.60732/3ac33c6fThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_7g8q68fszjvs_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
MD22 buckyball catcher
Description
Dataset containing MD trajectories of the buckyball-catcher supramolecule from the MD22 benchmark set. MD22 represents a collection of datasets in a benchmark that can be considered an updated version of the MD17 benchmark datasets, including more challenges with respect to system size, flexibility and degree of non-locality. The datasets in MD22 include MD trajectories of the protein Ac-Ala3-NHMe; the lipid DHA (docosahexaenoic acid); the carbohydrate stachyose; nucleic acids AT-AT and AT-AT-CG-CG; and the buckyball catcher and double-walled nanotube supramolecules. Each of these is included here in a separate dataset, as represented on sgdml.org. Calculations were performed using FHI-aims and i-Pi software at the DFT-PBE+MBD level of theory. Trajectories were sampled at temperatures between 400-500 K at 1 fs resolution.
Dataset authors
Stefan Chmiela, Valentin Vassilev-Galindo, Oliver T. Unke, Adil Kabylda, Huziel E. Sauceda, Alexandre Tkatchenko, Klaus-Robert Müller
Publication
https://doi.org/10.1126/sciadv.adf0873
Original data link
License
CC0-1.0
Number of unique molecular configurations
6102
Number of atoms
903096
Elements included
C, H
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 15
Size of downloaded dataset files:
33.4 MB
Size of the auto-converted Parquet files:
33.4 MB
Number of rows:
6,103
Models trained or fine-tuned on colabfit/MD22_buckyball_catcher