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_1056824400670325501333332
|
10568244006703255013333326679647384865369630471112005907451977221918604953602147870828246293911879405315058310890331765085257803539492572077864520223450256
| 2025-04-16T15:44:08
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -73.92032
|
[
[
0.0329911,
-0.300983,
0.143442
],
[
0.146694,
-0.296422,
-0.180145
],
[
-0.101078,
-0.0317425,
0.072111
],
[
-0.232684,
-0.162835,
0.0867199
],
[
0.00572812,
0.093468,
0.138537
],
[
-0.497594,
0.172283,
-0.118023
],
[
0.566393,
0.266795,
0.373423
],
[
-0.00462061,
-0.0033037,
-0.645666
],
[
-0.166125,
-0.133802,
-0.127251
],
[
0.358344,
0.326698,
-0.0233069
],
[
0.176349,
0.387731,
-0.31444
],
[
-0.0624222,
-0.303167,
0.137464
],
[
0.198514,
-0.203272,
-0.0226506
],
[
0.0164506,
0.368746,
0.00483797
],
[
-0.0890505,
-0.138247,
0.844633
],
[
-0.347902,
-0.0419559,
-0.369676
]
] |
[
[
1.06288,
1.05093,
1.06552
],
[
1.05093,
1.06206,
1.06673
],
[
1.06552,
1.06673,
1.06709
]
] | true
| null | null | null | null | null | 0.860492
| 0.427769
| null |
CO_2169366794925294864203159
|
2169366794925294864203159946749007980181246941213708637238415761725347959772769848798552767559545442948666567242567487702848211415561193654194975981536225
|
10159189590110037479130512220770789980240100445808905327689464905810323786569610976755784996130202481722594746813755376897509578699947322563608288736800132
|
[
[
5.46973,
5.46535,
0.002064
],
[
-0.031342,
5.49864,
5.50351
],
[
5.48067,
-0.008915,
5.48107
]
] |
[
[
0.00069638,
0.0134753,
0.0437278
],
[
1.34003,
1.4684,
1.37613
],
[
2.79065,
0.0805409,
2.666
],
[
4.12024,
1.36969,
4.155
],
[
-0.0358094,
2.76791,
2.78632
],
[
1.36884,
4.0984,
4.19126
],
[
2.6784,
2.68594,
5.51884
],
[
4.10302,
4.12015,
6.87382
],
[
2.7447,
2.76595,
-0.0400742
],
[
4.07642,
4.05115,
1.40481
],
[
5.47726,
2.68616,
2.78485
],
[
6.90274,
4.15433,
4.0171
],
[
2.68386,
5.44093,
2.76057
],
[
4.051,
6.81073,
4.10625
],
[
5.48492,
5.46073,
5.38123
],
[
6.80053,
6.79619,
6.90424
]
] |
[
true,
true,
true
] |
Si16
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_884"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1057867769112592940200346
|
10578677691125929402003461574716444518242675581699923606596763442268942356267658380012751084201938295452441598041737153487352678852826208644772715132065111
| 2025-04-16T18:44:03
|
DS_yg0yzoiwoux8_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -268.4454
|
[
[
-0.105,
0.479179,
-0.336837
],
[
0.132105,
-0.150235,
0.252822
],
[
0.56803,
0.197816,
-0.316481
],
[
-0.789323,
0.793758,
0.228397
],
[
0.764702,
1.07871,
0.161528
],
[
-0.621766,
0.151876,
-0.299538
],
[
1.1255,
-1.04166,
-0.208072
],
[
-0.0407367,
0.382891,
-0.171198
],
[
-0.175694,
0.845029,
0.384644
],
[
-0.505733,
2.34592,
0.418197
],
[
-0.162394,
-0.277517,
-0.267021
],
[
-0.0869097,
0.356915,
0.0027242
],
[
-0.577627,
0.157409,
-0.160894
],
[
0.965439,
0.247773,
-0.216514
],
[
-1.5561,
-0.355543,
0.0914425
],
[
0.253443,
-0.275297,
-0.663965
],
[
-0.342049,
-1.04936,
-0.100033
],
[
0.44056,
-0.197685,
0.0464401
],
[
0.570108,
-0.517,
-0.37802
],
[
-0.465713,
-0.207141,
-0.0044879
],
[
-0.36414,
-0.536075,
-0.138676
],
[
0.729647,
-0.271197,
-0.0649177
],
[
0.685271,
-0.664134,
0.0536447
],
[
-0.500959,
1.2534,
-0.135404
],
[
0.686337,
-0.341482,
-0.125862
],
[
-0.450651,
0.766124,
0.102744
],
[
0.164462,
0.0596011,
-0.130956
],
[
-0.423398,
0.000556111,
0.147045
],
[
-0.0358984,
-0.457136,
0.631836
],
[
-0.192328,
-0.970826,
-0.114919
],
[
0.469348,
0.56865,
1.01383
],
[
-0.533986,
-0.0185855,
-0.423086
],
[
-0.581482,
-0.194054,
0.972888
],
[
-0.138538,
-0.741048,
-0.679413
],
[
0.577905,
1.4697,
0.34271
],
[
-0.396643,
-1.52505,
0.0726578
],
[
0.0937115,
0.710027,
0.428801
],
[
-0.102066,
-0.712272,
-0.425223
],
[
0.127013,
0.267239,
0.245682
],
[
-0.134782,
-0.198132,
-0.0770463
],
[
0.590417,
-0.415515,
-0.0391781
],
[
0.423543,
1.09872,
-0.19382
],
[
-0.799831,
-0.459002,
0.10634
],
[
-0.484606,
-0.394028,
0.466678
],
[
0.235534,
-0.797783,
0.0476033
],
[
0.367536,
-0.406596,
-0.0798963
],
[
-1.36481,
0.108341,
-0.482544
],
[
0.786002,
-0.60167,
-0.118197
],
[
0.866881,
-0.600832,
0.161519
],
[
-0.0473826,
0.439453,
0.0636609
],
[
-0.29976,
-0.357372,
0.175224
],
[
0.977068,
-0.885642,
0.0881265
],
[
0.721105,
1.02025,
0.0977725
],
[
-0.492852,
0.331939,
-0.131183
],
[
0.0864991,
-0.083208,
-0.357567
],
[
-0.0693344,
0.803275,
-0.12545
],
[
-0.0605654,
0.844644,
0.0620452
],
[
-0.00740658,
-0.511383,
0.0276586
],
[
0.180035,
0.0817929,
-0.246334
],
[
-0.677732,
-0.646515,
0.318072
]
] |
[
[
-0.0202969,
0.00533163,
0.0114184
],
[
0.00533163,
-0.0184987,
-0.024377
],
[
0.0114184,
-0.024377,
-0.00254984
]
] | true
| null | null | null | null | null | 2.435979
| 0.864357
| null |
CO_1245287822921659643819785
|
12452878229216596438197856049373891788572998103532723009760519813640834578439082321186848345967710173424619800717982571342951348860474017827655818574653539
|
6057394503481969386586479936323208768239470799541044351810842747863560718746170661018424725651023925161067271317712755632460424609853634226702706432891458
|
[
[
19.91459996677799,
0,
0
],
[
0,
19.162803903432152,
0
],
[
0,
0,
14.999995328576649
]
] |
[
[
0.07131019956103862,
0.028882144331818117,
8.395280411854792
],
[
2.2924990470755984,
0.07328373641774631,
8.661660092470411
],
[
3.317449737945751,
1.818569405606219,
7.727830645208249
],
[
5.618599687246918,
1.853850110907363,
7.575089646383056
],
[
19.860999820967407,
3.7594702158883617,
7.501319993726118
],
[
2.2593691185708664,
3.808260985806968,
7.914149651037425
],
[
3.121890357731988,
5.540490643257221,
6.66495060724137
],
[
5.415289544726084,
5.872990778682538,
6.839510041790167
],
[
19.845024328874054,
7.621510578905614,
6.938210782145511
],
[
2.19026943960614,
7.381219024246474,
7.315769691455658
],
[
3.3406402896070637,
9.487279577893093,
7.307760039349019
],
[
5.595389220985638,
9.581619020855713,
6.75495065887123
],
[
0.1443908070591238,
11.50709995638358,
7.804840403279778
],
[
2.3509802613380386,
11.375299159423454,
8.251260016355051
],
[
3.6676499698215386,
13.379600090159833,
8.0369908694725
],
[
5.91700005314912,
13.175800048479816,
8.129719221297808
],
[
0.10739943762083369,
15.34580040823977,
8.56998920590334
],
[
2.3800496029095446,
15.263300194957397,
8.636490029572402
],
[
3.3964609133139425,
17.293199352491072,
8.411130441968352
],
[
5.708249241917362,
17.197400169350885,
8.08909941174557
],
[
6.679669488076815,
19.09329398370811,
7.252879384760573
],
[
8.890010852989471,
0.03687984767847616,
7.408340717941229
],
[
9.91722981679584,
2.0102195498465036,
6.962020677865791
],
[
12.130299481903945,
1.9208806629355408,
7.620369472327518
],
[
6.406349569372774,
3.8399291826741386,
6.750989644937838
],
[
8.709409328810755,
3.8731108891387835,
6.859490359936834
],
[
9.787990037391442,
5.869969733867576,
6.523479280537376
],
[
12.067299644909042,
5.888520183736631,
6.8663907688253225
],
[
6.4820290321665235,
7.708360140820729,
5.731409921678725
],
[
8.716040890599691,
7.932799673906314,
6.397680744007236
],
[
9.94876060292324,
9.677730863215379,
5.564519599577135
],
[
11.891399957782482,
9.621480084149217,
6.9953397950702065
],
[
6.6501401192460765,
11.684300066887971,
6.371459190230979
],
[
8.875299937994013,
11.364200752861967,
6.872420909695262
],
[
9.886459768387171,
13.351100306147375,
6.7798200113097415
],
[
12.142399592843757,
13.580100282625352,
7.325559708799326
],
[
6.596749076735145,
15.199900074503164,
7.284469914687873
],
[
8.880380152445538,
15.363400931690409,
7.492350457901082
],
[
9.999680243578293,
17.23589907400666,
6.8322292640423115
],
[
12.163100819509223,
17.180299502359414,
7.639650788015351
],
[
13.250499712955198,
19.157185994781525,
7.588960165259914
],
[
15.375200332170724,
19.088900822955438,
8.457909837290313
],
[
16.539700590848078,
1.9505992204659637,
7.998770769216259
],
[
18.80440084783005,
1.9617195330874126,
8.232950533145596
],
[
13.183499032826973,
3.972699820652647,
7.289070187280199
],
[
15.349400967913763,
3.966970390242205,
8.039870520627696
],
[
16.704599452952987,
5.731959564637808,
7.545649893252167
],
[
18.867798976824286,
5.84874077030299,
7.976890598232759
],
[
13.203399692573772,
7.836910875066278,
6.62682012268498
],
[
15.463800387422918,
7.644979934966462,
7.197940977832222
],
[
16.547600712654894,
9.690340787914343,
6.937029846367481
],
[
18.723400203925177,
9.66330074407945,
7.523190207409635
],
[
13.14860068784519,
11.473599616319468,
7.24088083828059
],
[
15.406000252479341,
11.370999597290627,
7.964619221733232
],
[
16.61399997186413,
13.324100091512417,
8.331659239340928
],
[
18.900600314429568,
13.242900301607877,
8.741210953497703
],
[
13.520199157385282,
15.329199597707461,
7.362469428377752
],
[
15.46629966971875,
15.300600240695173,
8.586410785035945
],
[
16.657300286571893,
17.21930025493435,
8.475179778381502
],
[
18.926700389146028,
17.311200159401043,
8.825650848816839
]
] |
[
true,
true,
true
] |
Si60
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 60
| 1
| 0
|
[
0,
0,
0
] |
[
"Silicene_Fan_2021_644"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1057761658606773333386465
|
10577616586067733333864655065807824650878929000537650876916594439056378395693355468974633477270943391458270366004075675894480980447188409627500478147345679
| 2025-04-16T18:06:12
|
DS_yg0yzoiwoux8_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -268.278
|
[
[
1.14685,
-0.371358,
-0.102089
],
[
-1.00826,
-1.23144,
0.225227
],
[
1.66509,
0.142355,
0.244278
],
[
-1.64484,
-0.950338,
0.0529299
],
[
-1.17468,
0.973561,
-0.316128
],
[
0.148802,
-0.203539,
0.0995643
],
[
0.892764,
-0.175944,
0.012418
],
[
-0.46868,
1.0481,
-0.00428813
],
[
0.835537,
-1.02294,
-0.0649847
],
[
-0.611832,
0.30957,
0.121775
],
[
-0.429901,
0.527274,
-0.061182
],
[
-0.0959904,
0.938367,
0.282797
],
[
-1.13994,
0.640703,
-0.11776
],
[
1.62158,
-0.615406,
-0.137142
],
[
0.331618,
-0.427251,
0.33973
],
[
-0.927131,
-0.0992959,
-0.0654126
],
[
-0.153804,
0.0714999,
-0.0981892
],
[
0.00061442,
0.222475,
0.337635
],
[
-0.251737,
0.532252,
-0.199942
],
[
-0.280974,
-0.0510662,
-0.356921
],
[
0.275485,
-0.235759,
-0.167171
],
[
0.117049,
0.677295,
0.0497313
],
[
0.736509,
-0.722767,
-0.281414
],
[
-0.812785,
0.66329,
0.0829439
],
[
1.51891,
0.240616,
-0.354032
],
[
-0.857418,
-0.189959,
0.327938
],
[
0.0457623,
0.83449,
-0.0179244
],
[
0.607231,
-0.460768,
-0.169742
],
[
-0.745489,
-0.792057,
-0.0787592
],
[
0.60253,
-0.0314303,
-0.215474
],
[
-0.212223,
0.445797,
0.660335
],
[
-0.747926,
-0.0593628,
-0.132876
],
[
-0.816353,
-0.734584,
-0.179466
],
[
1.04803,
-0.209465,
-0.215329
],
[
0.0301201,
0.286084,
-0.122714
],
[
-0.759179,
0.737662,
0.297874
],
[
0.560589,
0.584751,
0.253183
],
[
-1.02,
-1.54209,
0.0120467
],
[
0.539402,
1.24194,
-0.26508
],
[
-0.337841,
-0.676568,
0.128754
],
[
-0.914908,
0.418914,
-0.364003
],
[
1.63222,
0.299952,
-0.0808245
],
[
-0.352061,
-0.65053,
0.132369
],
[
-0.270481,
-0.203471,
-0.0174824
],
[
-0.200999,
-0.404247,
0.373854
],
[
-0.204143,
1.10372,
-0.0583125
],
[
-0.0813186,
-0.503388,
0.289976
],
[
0.400709,
-0.232566,
0.201236
],
[
-0.040032,
-0.145162,
0.320918
],
[
-0.146628,
-1.69331,
-0.211427
],
[
1.92739,
-0.350675,
-0.330861
],
[
-1.38594,
1.0211,
-0.171384
],
[
0.709014,
-0.436047,
-0.121064
],
[
-0.238409,
1.91668,
-0.0290522
],
[
0.13436,
-1.29159,
0.0814559
],
[
0.520924,
0.206871,
-0.0590676
],
[
-0.412658,
-0.293298,
-0.0926401
],
[
0.60418,
0.485023,
0.119909
],
[
-2.13795,
-0.0641135,
-0.0147129
],
[
2.22925,
0.501438,
0.225972
]
] |
[
[
-0.0900228,
-0.0107245,
0.020091
],
[
-0.0107245,
0.0633236,
0.266792
],
[
0.020091,
0.266792,
0.170096
]
] | true
| null | null | null | null | null | 2.296096
| 1.03642
| null |
CO_1259539676436065608920450
|
12595396764360656089204505377338520187823170039433612809481539452779757715686535581867368106506373557022585764466591947866626245222890863555941461965836596
|
8164167358583797047263990167022654030764774290732294076704119150948233741830549709856908255640064389131932431910749404297141135639899371984968130040848398
|
[
[
20.3169,
0,
0
],
[
0,
19.5499,
0
],
[
0,
0,
15
]
] |
[
[
20.159,
19.4192,
7.54297
],
[
2.24342,
0.06565,
7.6376
],
[
3.2624,
2.04264,
7.4809
],
[
5.65616,
2.03056,
7.95524
],
[
0.0913204,
3.81278,
7.80655
],
[
2.29204,
4.02381,
7.94114
],
[
3.36654,
5.97451,
7.61388
],
[
5.68253,
5.86094,
7.65738
],
[
20.2779,
7.76141,
8.02673
],
[
2.26325,
7.91298,
7.56185
],
[
3.46654,
9.8504,
7.67456
],
[
5.70164,
9.73807,
7.14398
],
[
0.0516557,
11.531,
7.33802
],
[
2.18265,
11.8955,
7.7948
],
[
3.43741,
13.7456,
7.16197
],
[
5.73422,
13.7042,
7.77949
],
[
20.2776,
15.4162,
7.48524
],
[
2.23544,
15.6722,
7.23403
],
[
3.43432,
17.5808,
7.71424
],
[
5.70135,
17.5368,
8.24186
],
[
6.71212,
0.0126595,
7.81833
],
[
9.00491,
19.4581,
7.86364
],
[
10.1633,
1.93456,
7.69854
],
[
12.5483,
1.9519,
7.47498
],
[
6.67869,
3.89286,
7.43847
],
[
9.03303,
3.83962,
7.31699
],
[
10.1449,
5.74544,
6.96415
],
[
12.3674,
5.95912,
7.42474
],
[
6.88336,
7.86277,
7.51654
],
[
9.10922,
7.77735,
7.37069
],
[
10.1822,
9.72508,
6.7057
],
[
12.4199,
9.72767,
7.35376
],
[
6.85804,
11.8043,
7.25709
],
[
9.04017,
11.6048,
7.64097
],
[
10.1851,
13.6167,
7.56537
],
[
12.4848,
13.6528,
7.52181
],
[
6.83472,
15.653,
7.47565
],
[
9.1325,
15.6486,
8.01962
],
[
10.1883,
17.5174,
7.63599
],
[
12.4546,
17.7185,
7.85555
],
[
13.6612,
19.5227,
7.3121
],
[
15.8239,
0.0920579,
7.63485
],
[
17.026,
2.05252,
7.09171
],
[
19.2034,
1.90615,
7.76364
],
[
13.5832,
4.00205,
6.96752
],
[
15.8368,
3.9296,
7.53625
],
[
16.8406,
6.07457,
7.30089
],
[
19.1094,
5.804,
7.6412
],
[
13.5818,
7.85346,
6.79227
],
[
15.6504,
8.07413,
7.8279
],
[
16.8508,
9.83368,
7.25609
],
[
19.2485,
9.56866,
7.37451
],
[
13.4834,
11.7123,
7.14344
],
[
15.726,
11.6735,
7.57458
],
[
16.7833,
13.7798,
7.33792
],
[
19.0484,
13.4682,
7.4098
],
[
13.5007,
15.7201,
7.55635
],
[
15.6911,
15.7287,
7.18774
],
[
16.9496,
17.6692,
7.22337
],
[
19.0538,
17.3533,
7.35687
]
] |
[
true,
true,
true
] |
Si60
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 60
| 1
| 0
|
[
0,
0,
0
] |
[
"Silicene_Fan_2021_303"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1057664812166568846820063
|
10576648121665688468200638030355580008633755576243589166932614715081411025460315085618516908416649155100751452181709631348053681356231966253355055516972708
| 2025-04-16T21:51:46
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -965.94336
|
[
[
0.00109462,
0.131287,
-0.117283
],
[
0.111822,
-0.0321169,
-0.171933
],
[
-0.0342725,
0.130707,
0.0558696
],
[
0.0799613,
0.0121366,
-0.0514077
],
[
-0.0259066,
0.0900714,
-0.311695
],
[
-0.099606,
0.0250136,
0.0668324
],
[
-0.172603,
-0.188285,
-0.0371699
],
[
-0.168577,
0.172372,
0.0769609
],
[
-0.152801,
-0.418673,
-0.246338
],
[
-0.0176682,
0.0650885,
-0.0812946
],
[
0.175736,
-0.186269,
0.120786
],
[
0.209739,
0.00195748,
0.0819174
],
[
0.13981,
-0.129715,
-0.0662258
],
[
-0.0593124,
0.101283,
0.161201
],
[
0.0116547,
0.123008,
0.0624067
],
[
-0.0872349,
-0.0249291,
0.128725
],
[
0.000708073,
-0.107075,
0.0139911
],
[
0.127507,
0.144537,
-0.066441
],
[
-0.00977805,
0.00907508,
-0.0619678
],
[
-0.0304987,
0.119013,
0.118444
],
[
0.0321378,
-0.081602,
0.0149021
],
[
0.106935,
0.14544,
0.0212975
],
[
-0.0069695,
-0.0628143,
0.375821
],
[
0.0282723,
0.0189243,
-0.0326983
],
[
-0.107194,
0.0101519,
-0.0324395
],
[
-0.143289,
-0.149551,
-0.116447
],
[
-0.0161339,
0.132973,
-0.210355
],
[
0.165359,
0.0689173,
-0.0819104
],
[
0.140762,
0.0338806,
-0.0846766
],
[
0.0356265,
-0.20496,
0.203693
],
[
0.024972,
0.0194676,
-0.118231
],
[
-0.112137,
0.103714,
0.0630555
],
[
-0.120294,
-0.0519345,
-0.15949
],
[
-0.327198,
-0.0210183,
-0.0303095
],
[
-0.078797,
0.00587663,
-0.104989
],
[
-0.177083,
0.0173141,
0.0682377
],
[
-0.0663245,
0.0805608,
0.202153
],
[
0.156516,
0.10645,
-0.0519704
],
[
0.444841,
-0.241581,
0.154677
],
[
0.0258377,
0.134083,
0.120079
],
[
0.342626,
0.206182,
-0.00140604
],
[
0.12217,
-0.194065,
-0.0313554
],
[
0.137487,
0.107104,
-0.0938558
],
[
-0.0175006,
0.068252,
0.0365372
],
[
-0.274747,
-0.155025,
-0.046534
],
[
0.0794143,
0.0591275,
-0.00633467
],
[
-0.153067,
-0.0635557,
0.184036
],
[
-0.0959536,
0.160134,
-0.0779055
],
[
0.216583,
0.0126748,
0.382834
],
[
-0.0176397,
0.0401348,
0.0178575
],
[
-0.0073427,
0.0328124,
-0.108479
],
[
-0.0852865,
-0.179507,
-0.0871102
],
[
0.0248025,
0.0641531,
0.0235217
],
[
0.179028,
-0.118862,
-0.0486624
],
[
0.0253026,
0.0867097,
0.0817723
],
[
-0.0310883,
0.0150325,
0.120058
],
[
-0.120159,
-0.104497,
-0.125774
],
[
0.112555,
0.00306434,
0.0662917
],
[
-0.0320744,
-0.0362827,
0.0487629
],
[
0.0756086,
-0.0439306,
0.110031
],
[
-0.0808382,
0.139644,
0.0703125
],
[
-0.149244,
0.0142717,
-0.0256034
],
[
-0.102373,
0.0162956,
-0.114795
],
[
-0.152881,
0.00995978,
0.0167183
],
[
0.0477599,
-0.15447,
-0.086409
],
[
-0.0254725,
0.0903003,
-0.112264
],
[
0.174388,
-0.180264,
0.140047
],
[
0.147674,
-0.254842,
0.0917672
],
[
0.145012,
0.176542,
0.078746
],
[
0.195829,
-0.174377,
-0.124354
],
[
0.178532,
0.0606728,
-0.0486252
],
[
0.168293,
0.414608,
-0.272878
],
[
0.0890189,
-0.000296503,
-0.161908
],
[
-0.0627134,
0.0494966,
0.0137366
],
[
0.109549,
0.111583,
0.0520042
],
[
-0.117458,
-0.0882178,
-0.0598754
],
[
-0.00658423,
-0.246465,
0.0660665
],
[
-0.0948158,
-0.0275249,
0.265061
],
[
0.160169,
-0.0324818,
0.0842396
],
[
-0.130333,
-0.0435949,
0.0217565
],
[
-0.208796,
0.0212075,
-0.0734922
],
[
0.00559415,
0.0462623,
-0.000338987
],
[
-0.143344,
0.0233137,
-0.0963113
],
[
-0.0545968,
-0.0385544,
-0.060982
],
[
-0.14006,
-0.391048,
-0.505808
],
[
0.0630558,
-0.00359543,
-0.0472576
],
[
-0.151918,
0.0308694,
-0.258374
],
[
-0.161967,
-0.0584558,
-0.179158
],
[
-0.125273,
-0.0530079,
-0.0912278
],
[
0.0677344,
0.0435815,
-0.00408375
],
[
0.0533253,
0.0617825,
-0.143048
],
[
-0.015326,
-0.134957,
0.206233
],
[
0.159611,
0.138141,
-0.0202623
],
[
0.10333,
-0.0166911,
-0.0165157
],
[
0.124368,
-0.00969541,
-0.141149
],
[
0.248219,
0.11136,
-0.106066
],
[
-0.116111,
-0.0774845,
0.163327
],
[
0.0456367,
0.00453145,
0.134806
],
[
-0.0607946,
0.05925,
-0.102669
],
[
-0.0662297,
-0.0194214,
-0.111813
],
[
-0.139268,
-0.214736,
0.282797
],
[
-0.294858,
0.317164,
-0.008264
],
[
-0.00652086,
-0.0320957,
-0.0193933
],
[
0.237628,
0.0958692,
0.268374
],
[
0.13889,
0.0782009,
0.215057
],
[
0.15263,
-0.100732,
-0.00563359
],
[
0.0601321,
0.138706,
-0.0464728
],
[
-0.0999431,
-0.00401813,
0.0139602
],
[
0.116436,
-0.058061,
0.210898
],
[
-0.0177943,
0.0872263,
-0.0653116
],
[
0.0874455,
-0.104862,
0.0395031
],
[
-0.0649411,
0.144963,
0.0172675
],
[
0.0215985,
0.0537179,
0.173906
],
[
0.0528312,
0.0973775,
0.10124
],
[
-0.234958,
0.339343,
-0.117342
],
[
0.0496458,
-0.139398,
-0.19619
],
[
0.0695688,
0.0423342,
-0.0635691
],
[
0.0908572,
-0.136258,
0.0946803
],
[
0.0904118,
-0.20016,
-0.225552
],
[
0.0235755,
0.165409,
0.129286
],
[
-0.085201,
-0.0124878,
0.0246817
],
[
0.018169,
-0.146005,
0.180631
],
[
0.0150154,
-0.0771365,
0.0720911
],
[
0.0635829,
0.0301354,
0.0756812
],
[
0.0382393,
-0.140687,
-0.0649259
],
[
0.242137,
0.0639837,
-0.152288
],
[
-0.0180879,
-0.161538,
0.0787704
],
[
0.0702455,
-0.12532,
0.156371
],
[
-0.0570802,
0.126466,
-0.0246194
],
[
0.0617339,
-0.0887983,
0.125712
],
[
0.0805135,
-0.0251121,
0.0121783
],
[
-0.0397323,
-0.0299243,
-0.128595
],
[
0.102365,
-0.0606807,
0.0618727
],
[
0.0595003,
0.106123,
0.0613535
],
[
0.0991955,
0.0240603,
0.097442
],
[
-0.0656085,
0.0405807,
-0.175338
],
[
-0.224832,
-0.190085,
-0.185147
],
[
0.00919312,
-0.104352,
0.163825
],
[
0.0911993,
0.119582,
0.0660379
],
[
0.094593,
-0.0201065,
0.0164128
],
[
0.0222138,
-0.0736048,
0.0912148
],
[
-0.111395,
-0.0660514,
-0.0219211
],
[
-0.136701,
0.0935543,
0.0129935
],
[
0.110282,
-0.381498,
0.128721
],
[
-0.0090368,
-0.0773047,
0.0421443
],
[
0.00520916,
-0.116546,
-0.063471
],
[
-0.0813714,
0.0287314,
0.00304116
],
[
-0.071427,
-0.0611342,
0.0413627
],
[
-0.142901,
0.0937354,
-0.0570377
],
[
0.00845833,
-0.0245178,
0.0751845
],
[
-0.111022,
0.216253,
0.0265449
],
[
0.0574084,
-0.113602,
-0.128082
],
[
0.0186984,
-0.0362006,
0.147511
],
[
-0.0384055,
-0.0743336,
0.0688633
],
[
0.194782,
0.109967,
0.0534929
],
[
0.0228342,
-0.367921,
0.394736
],
[
0.0305685,
-0.0564568,
-0.091174
],
[
-0.194895,
-0.0182289,
-0.101384
],
[
0.0460502,
-0.0243343,
-0.0119037
],
[
0.192151,
-0.0749492,
0.000347618
],
[
0.0628151,
0.0776922,
0.0641378
],
[
-0.218521,
0.0549999,
-0.0491457
],
[
-0.0877205,
-0.0808247,
-0.031834
],
[
0.0342928,
0.224895,
0.119754
],
[
0.0305578,
-0.0543317,
-0.012776
],
[
-0.124893,
0.112534,
0.10133
],
[
0.0408612,
0.0578719,
-0.0535161
],
[
-0.0434371,
0.00601492,
-0.305421
],
[
0.0812222,
-0.12332,
-0.231835
],
[
-0.204932,
-0.0181469,
0.137766
],
[
-0.138701,
0.00622423,
-0.18871
],
[
0.031108,
0.258019,
0.143634
],
[
-0.0583882,
-0.0556867,
0.108666
],
[
0.0514929,
0.0624293,
-0.0078925
],
[
-0.0362871,
0.119636,
-0.0440703
],
[
0.077127,
-0.0130283,
0.0444488
],
[
-0.0541881,
0.0117208,
0.0711666
],
[
-0.470444,
0.6172,
0.0856044
],
[
-0.0381759,
-0.0741905,
0.154743
],
[
0.0567621,
0.0492633,
0.112332
],
[
-0.140513,
-0.0968075,
0.0364443
],
[
-0.0999032,
0.0462176,
0.0979008
],
[
-0.0100036,
-0.08531,
-0.181449
],
[
-0.222392,
-0.0526651,
-0.192092
],
[
0.109662,
-0.0605242,
0.0137878
],
[
-0.149387,
0.00738457,
-0.237708
],
[
0.101333,
0.0260294,
-0.0200281
],
[
-0.150721,
0.0952588,
-0.083509
],
[
-0.0120269,
0.131981,
0.034329
],
[
0.058405,
-0.0200283,
0.123566
],
[
-0.056145,
0.0242102,
-0.21807
],
[
0.0192794,
0.0835866,
-0.0831173
],
[
0.357446,
-0.200671,
0.108383
],
[
-0.0157611,
0.0336018,
-0.0306008
],
[
-0.155961,
0.0997741,
-0.00706837
],
[
-0.0145522,
-0.0638086,
0.0622312
],
[
-0.0338418,
-0.0467631,
-0.0600512
],
[
0.0634249,
0.0769152,
-0.00837496
],
[
-0.0221875,
0.0246799,
-0.0347114
],
[
-0.127666,
-0.147257,
-0.15716
],
[
0.0285833,
0.122318,
0.0172576
],
[
-0.00269753,
-0.0969213,
-0.0198476
],
[
0.00923978,
0.0343328,
-0.0163572
],
[
-0.029322,
-0.063104,
0.169282
],
[
-0.115588,
-0.00604033,
0.0473751
],
[
-0.0619902,
0.139189,
0.210871
],
[
0.146223,
-0.0189612,
-0.157242
],
[
0.124677,
0.0848629,
-0.0137828
],
[
-0.184892,
0.128837,
0.0962246
],
[
0.0523041,
0.0920967,
-0.00619669
],
[
0.0176516,
-0.152447,
-0.0117244
],
[
-0.0130212,
-0.0390922,
-0.0128098
],
[
-0.116211,
0.0597713,
-0.0706179
],
[
0.0519616,
0.111989,
-0.115924
],
[
0.222316,
-0.0365223,
-0.0748681
],
[
0.0754103,
-0.0299955,
-0.0549099
]
] |
[
[
1.99904,
1.82361,
1.80403
],
[
1.82361,
1.93656,
1.82238
],
[
1.80403,
1.82238,
1.87235
]
] | true
| null | null | null | null | null | 0.780757
| 0.190526
| null |
CO_6365377980037195593631565
|
6365377980037195593631565646918587575115639971534418795094857805152085669551155332094294625192381442027499029723627692641264699060468385290638370979714480
|
943523335042658804883181753099227688858268276483374423063388841506306793488330400382591492296598577987129992692187631511316217229489502842024402737092931
|
[
[
16.3644,
0.065262,
-0.05038
],
[
0.065131,
16.3954,
0.025919
],
[
-0.050454,
0.025965,
16.3283
]
] |
[
[
34.0094,
0.786683,
23.9297
],
[
32.4791,
12.032,
23.1817
],
[
37.48,
-0.457311,
20.4365
],
[
38.1438,
0.837469,
11.7014
],
[
27.032,
10.1359,
18.951
],
[
27.3096,
11.0512,
24.4212
],
[
32.9853,
12.865,
13.0527
],
[
27.5516,
2.80273,
14.636
],
[
41.0466,
12.3741,
21.9159
],
[
31.2304,
9.41972,
12.0554
],
[
42.5517,
2.19261,
16.5676
],
[
42.5655,
6.18334,
24.2057
],
[
35.2718,
-0.0208267,
19.6258
],
[
40.0282,
10.3215,
13.531
],
[
39.8917,
4.09082,
11.7261
],
[
31.2399,
10.511,
24.5197
],
[
26.8175,
8.11112,
12.8326
],
[
41.5524,
5.37534,
12.608
],
[
30.4881,
-1.07272,
12.6074
],
[
37.2092,
3.61838,
14.456
],
[
38.7926,
6.75073,
13.947
],
[
36.6107,
3.65759,
22.2088
],
[
34.4495,
-1.27647,
22.896
],
[
34.3951,
1.22549,
15.9766
],
[
40.4819,
11.5915,
9.94032
],
[
37.3923,
-2.8356,
20.6115
],
[
35.3323,
12.3464,
20.333
],
[
39.0633,
0.545937,
18.989
],
[
40.826,
5.61023,
16.8724
],
[
34.384,
11.1688,
22.2113
],
[
37.9539,
4.98521,
12.6698
],
[
35.5504,
0.0914495,
25.573
],
[
35.3962,
3.69467,
10.3331
],
[
42.9998,
5.48507,
20.2378
],
[
34.8142,
8.33476,
17.5821
],
[
29.1385,
2.98279,
22.2055
],
[
37.807,
-0.298595,
17.194
],
[
38.6161,
13.1323,
10.1891
],
[
27.5437,
-2.20112,
22.4856
],
[
32.5469,
9.73725,
10.0753
],
[
34.1441,
-2.05703,
14.2989
],
[
37.9792,
6.51215,
19.3095
],
[
34.8157,
7.46731,
21.0018
],
[
27.0438,
-3.24487,
14.6393
],
[
31.919,
-1.79482,
20.0925
],
[
39.2699,
-1.0392,
10.711
],
[
28.5105,
8.38655,
22.1839
],
[
30.1827,
12.1793,
18.1159
],
[
29.2077,
6.81209,
20.6156
],
[
33.2696,
2.72396,
17.3465
],
[
36.5742,
-1.23839,
23.9492
],
[
26.7162,
2.6501,
8.96476
],
[
27.4292,
0.663323,
13.6725
],
[
40.4883,
-0.379948,
23.2299
],
[
36.5133,
4.83675,
16.3205
],
[
32.0011,
5.8494,
10.8812
],
[
32.8761,
-0.210856,
15.0404
],
[
28.5044,
6.43609,
12.9408
],
[
34.4571,
7.58995,
13.7779
],
[
42.1509,
0.947628,
10.0555
],
[
40.6655,
4.43195,
20.436
],
[
27.529,
2.03108,
18.6722
],
[
34.2238,
2.09258,
19.5088
],
[
38.5414,
12.6145,
22.4846
],
[
29.2248,
7.70725,
9.46664
],
[
28.4571,
-0.531277,
24.1713
],
[
34.294,
11.3752,
9.96052
],
[
40.241,
-1.03084,
14.7764
],
[
39.698,
13.2027,
15.4743
],
[
37.5403,
5.76432,
22.9919
],
[
30.2448,
8.51833,
23.869
],
[
36.4915,
12.0072,
17.0404
],
[
24.7646,
-3.01302,
19.7069
],
[
27.4154,
-1.01066,
15.3668
],
[
39.2788,
6.25641,
21.2516
],
[
41.2727,
7.45708,
11.5399
],
[
29.2677,
6.06931,
15.1474
],
[
41.7119,
-2.35482,
23.377
],
[
29.8633,
10.6714,
16.2957
],
[
38.3365,
11.8678,
13.9925
],
[
31.3491,
7.00486,
15.6261
],
[
35.4308,
7.45094,
11.576
],
[
38.4139,
2.26491,
22.7739
],
[
31.8327,
9.39023,
15.8578
],
[
38.1633,
-2.60394,
17.1531
],
[
35.8304,
8.56619,
15.4683
],
[
38.3211,
10.8039,
18.3723
],
[
42.3089,
12.7153,
8.98236
],
[
31.0268,
-2.10826,
10.5989
],
[
36.2853,
8.13817,
19.3917
],
[
31.6907,
4.25717,
25.4415
],
[
31.0916,
12.9393,
21.5428
],
[
27.5165,
-0.646618,
9.98097
],
[
29.4232,
12.6791,
10.7668
],
[
30.9063,
1.4424,
21.9734
],
[
38.6532,
2.33393,
25.0746
],
[
31.3446,
-1.66063,
16.108
],
[
26.4046,
12.3621,
18.2755
],
[
41.1421,
-0.649238,
18.7456
],
[
41.5753,
11.2647,
12.0153
],
[
30.9288,
5.94906,
21.9589
],
[
28.2813,
10.3263,
20.92
],
[
42.4522,
8.15778,
14.9834
],
[
36.8919,
10.2562,
20.0704
],
[
39.9261,
9.29582,
17.4898
],
[
35.7648,
3.80315,
20.0002
],
[
27.3707,
9.16073,
9.52949
],
[
27.2992,
10.0487,
11.7019
],
[
39.0452,
12.8677,
19.0826
],
[
33.0874,
1.01503,
11.4111
],
[
36.8476,
1.86715,
10.0222
],
[
41.1443,
9.99,
15.5858
],
[
41.4681,
4.12265,
7.94472
],
[
36.6315,
5.57973,
10.8287
],
[
34.1723,
-4.27279,
18.1092
],
[
29.4209,
11.8813,
24.9434
],
[
31.5258,
2.00908,
9.85104
],
[
43.4104,
11.8524,
22.1651
],
[
39.2104,
8.44705,
12.4492
],
[
40.3737,
9.98153,
6.20428
],
[
34.123,
5.48706,
20.0713
],
[
42.3154,
-3.0116,
12.5308
],
[
39.9201,
2.05795,
12.7379
],
[
27.6933,
7.25002,
16.5429
],
[
37.4344,
6.95324,
15.7972
],
[
33.2748,
13.4787,
10.6221
],
[
35.8367,
7.36733,
23.0401
],
[
31.653,
0.845518,
24.1599
],
[
30.8657,
-2.90411,
14.1414
],
[
33.9792,
4.32869,
8.45778
],
[
31.3028,
6.37969,
17.8542
],
[
40.1405,
0.418546,
9.06057
],
[
27.3049,
4.38388,
12.6365
],
[
33.1932,
9.98081,
17.7733
],
[
29.383,
10.9433,
12.3264
],
[
30.4812,
4.3766,
18.8285
],
[
26.5504,
7.01678,
22.1202
],
[
27.5948,
1.5927,
23.3912
],
[
32.0674,
4.51824,
20.5586
],
[
28.7399,
0.229042,
11.7921
],
[
39.2217,
2.53426,
14.9397
],
[
34.501,
2.90037,
23.055
],
[
41.8129,
7.92772,
9.28116
],
[
28.4062,
3.88523,
20.008
],
[
42.8226,
0.447396,
19.9613
],
[
32.8804,
2.54867,
21.3572
],
[
32.2182,
7.5563,
23.0309
],
[
37.4231,
4.34503,
18.4787
],
[
29.6883,
2.3111,
11.2394
],
[
34.2381,
2.89275,
12.1947
],
[
34.1722,
-1.78858,
20.6558
],
[
29.163,
11.9581,
14.4375
],
[
38.0614,
10.3386,
22.0867
],
[
30.8541,
2.73779,
17.2002
],
[
30.7841,
2.95935,
13.2624
],
[
34.9809,
-2.49368,
16.4581
],
[
41.5938,
8.66392,
19.068
],
[
42.5481,
6.60625,
18.1909
],
[
23.875,
9.50362,
8.65917
],
[
38.4571,
0.357155,
15.1331
],
[
30.3206,
11.2111,
20.2128
],
[
34.0696,
6.65366,
8.02022
],
[
35.8509,
-1.67318,
12.7541
],
[
40.9904,
6.32051,
14.671
],
[
41.838,
12.2047,
16.0373
],
[
28.1548,
-1.2646,
20.3792
],
[
30.2516,
7.28521,
11.5344
],
[
40.92,
8.07977,
21.3149
],
[
30.8324,
-1.24546,
24.7185
],
[
40.8424,
-1.22772,
12.508
],
[
38.1376,
6.05636,
8.99463
],
[
41.8492,
-0.184029,
16.4204
],
[
32.0812,
-2.89836,
17.9895
],
[
36.8556,
0.240049,
13.4888
],
[
28.0779,
3.83185,
10.4492
],
[
40.6261,
3.05046,
22.2982
],
[
38.2118,
8.47772,
9.13038
],
[
29.7557,
13.5759,
23.3503
],
[
31.7422,
0.77111,
13.2933
],
[
36.7874,
9.35205,
23.7939
],
[
33.0841,
13.9312,
8.0632
],
[
37.2133,
8.99486,
11.2233
],
[
28.3998,
5.59686,
8.85177
],
[
39.638,
4.35225,
25.762
],
[
34.4487,
-0.934478,
10.9929
],
[
41.8462,
0.856369,
12.3568
],
[
29.1959,
-0.968253,
16.8779
],
[
35.6375,
11.2807,
7.9691
],
[
38.1894,
-0.0730344,
22.6035
],
[
29.5913,
0.961864,
18.1697
],
[
31.925,
9.60425,
19.749
],
[
32.9104,
9.37472,
13.7528
],
[
36.318,
10.8787,
14.9908
],
[
27.2113,
-2.80352,
10.6762
],
[
35.9108,
10.9836,
11.6193
],
[
29.9879,
4.67338,
23.7212
],
[
28.6716,
9.10621,
17.5706
],
[
39.3734,
2.9925,
18.8568
],
[
33.1422,
5.78676,
14.5955
],
[
30.2951,
8.09604,
19.0059
],
[
34.4032,
-5.31107,
13.4788
],
[
37.3169,
-3.42606,
8.12806
],
[
40.4913,
3.29483,
16.8128
],
[
28.3427,
-2.64687,
18.3829
],
[
32.5575,
4.45162,
12.7424
],
[
39.0949,
7.12598,
17.3861
],
[
34.1638,
4.73697,
16.4518
],
[
41.9872,
1.12114,
22.1071
],
[
33.3009,
9.09124,
21.5607
],
[
29.6735,
3.64513,
15.2544
],
[
35.5042,
-0.352484,
17.3269
],
[
33.6276,
6.35128,
17.9936
],
[
35.5109,
2.05853,
14.0292
],
[
30.2615,
-0.0907572,
20.2488
],
[
37.26,
12.8334,
12.111
],
[
33.5661,
7.55621,
10.1221
]
] |
[
true,
true,
true
] |
Si216
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 216
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_84"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1057344531101441602180673
|
10573445311014416021806738835845541549885961863979433778882357079623274448765564198567134324058850796332747596567407588948290938642664191816681587142445796
| 2025-04-16T16:45:20
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -959.35104
|
[
[
0.252683,
-0.205375,
-0.156638
],
[
-0.202557,
0.130916,
0.177959
],
[
0.0469884,
-0.222456,
0.149809
],
[
-0.0736759,
-0.179715,
0.154581
],
[
0.0137607,
0.0327394,
-0.0835608
],
[
0.0202936,
0.00585543,
0.0293062
],
[
0.117322,
0.00941847,
-0.194258
],
[
0.257415,
-0.113005,
-0.186744
],
[
-0.0964957,
-0.0161582,
-0.0387911
],
[
0.0169771,
0.0244419,
-0.0871014
],
[
-0.0853344,
0.131802,
0.118947
],
[
-0.00918367,
-0.0275562,
0.127207
],
[
0.18554,
-0.109272,
-0.122054
],
[
-0.065035,
-0.154004,
0.224358
],
[
0.12836,
-0.236551,
-0.165231
],
[
0.244834,
-0.190187,
-0.0438607
],
[
0.179359,
0.140632,
0.0406549
],
[
0.155219,
0.116233,
0.0882717
],
[
-0.0127245,
-0.14524,
-0.176649
],
[
-0.0146895,
0.139295,
-0.210407
],
[
0.296405,
0.212989,
0.265045
],
[
0.0781584,
0.0980289,
-0.0455214
],
[
0.0918077,
-0.0127487,
-0.0252507
],
[
-0.0210041,
-0.149014,
-0.265603
],
[
0.161136,
-0.0547926,
-0.175599
],
[
-0.187511,
0.266699,
-0.0927735
],
[
-0.193619,
0.169052,
-0.167982
],
[
0.118276,
0.0492504,
0.0586133
],
[
-0.0442352,
0.0318352,
0.0918013
],
[
-0.0611717,
-0.0124751,
0.221874
],
[
0.0486635,
0.0247434,
0.143816
],
[
0.0803619,
-0.0484959,
-0.127925
],
[
0.00612664,
-0.0748964,
0.0191773
],
[
0.0688447,
-0.0440353,
-0.0333507
],
[
-0.14599,
0.231058,
-0.121861
],
[
-0.0582011,
-0.05508,
0.0712913
],
[
-0.0410852,
-0.232701,
0.308985
],
[
0.144555,
0.143409,
0.166791
],
[
-0.0363664,
0.099506,
0.110634
],
[
-0.0149672,
-0.133871,
0.0946594
],
[
-0.00622681,
0.176858,
-0.165846
],
[
-0.0703836,
0.0616105,
0.0102017
],
[
-0.173957,
0.166683,
-0.01078
],
[
-0.102291,
-0.322993,
-0.531701
],
[
-0.0610176,
-0.121831,
0.213911
],
[
-0.294122,
0.0846873,
0.173283
],
[
-0.017831,
-0.00301941,
-0.278928
],
[
0.0230912,
-0.0364348,
0.0371368
],
[
0.110725,
0.124715,
-0.0385674
],
[
0.0946174,
0.172418,
-0.0241024
],
[
-0.0211301,
0.0644972,
0.233702
],
[
-0.0961157,
0.358999,
0.00726393
],
[
0.290396,
-0.0681887,
-0.060372
],
[
0.0769612,
-0.212385,
-0.0617912
],
[
0.11686,
-0.380297,
-0.227869
],
[
-0.0311591,
0.0355704,
0.0225984
],
[
0.248474,
0.0407983,
-0.178165
],
[
-0.0404622,
0.0108545,
0.0658406
],
[
0.163001,
-0.0760035,
0.00399891
],
[
0.0610318,
0.192742,
0.041556
],
[
-0.0258726,
0.0835267,
-0.178818
],
[
0.0476683,
-0.0746121,
0.399313
],
[
-0.00648498,
-0.0790654,
-0.0467017
],
[
-0.156192,
-0.169761,
-0.0980501
],
[
0.0316233,
-0.199779,
-0.103498
],
[
-0.123195,
0.0180903,
0.00529798
],
[
-0.127911,
0.226387,
-0.109837
],
[
-0.0444579,
-0.2057,
0.0872032
],
[
-0.0171693,
-0.0716403,
-0.0777719
],
[
0.103129,
0.0339973,
-0.0280317
],
[
-0.182032,
-0.178831,
-0.0365007
],
[
-0.233374,
0.0960361,
-0.0753758
],
[
0.32351,
-0.0264337,
0.104614
],
[
0.227837,
0.0321043,
0.141259
],
[
0.343279,
0.0597695,
0.025457
],
[
-0.0314113,
-0.0481997,
-0.0901414
],
[
-0.019114,
0.263976,
-0.115909
],
[
-0.0181911,
-0.233692,
0.0493312
],
[
0.0884534,
-0.109207,
-0.0734168
],
[
-0.0978628,
-0.0429249,
0.0541863
],
[
0.0165295,
-0.185597,
-0.0438989
],
[
-0.0919598,
0.00244926,
0.262222
],
[
0.00648412,
0.102838,
-0.141583
],
[
-0.0241335,
0.125481,
-0.122759
],
[
-0.00261505,
-0.0253023,
-0.0671044
],
[
0.161348,
0.0433683,
0.211938
],
[
-0.0786459,
-0.00000528246,
0.294393
],
[
0.178194,
-0.0787776,
-0.127098
],
[
-0.0219226,
-0.0791697,
0.454611
],
[
0.103707,
-0.0033297,
0.0447303
],
[
-0.114024,
0.0215669,
-0.146122
],
[
0.0011818,
-0.0745539,
0.0117703
],
[
-0.194648,
0.0296716,
-0.250597
],
[
-0.185331,
-0.110718,
0.195063
],
[
-0.236312,
-0.184242,
-0.0149838
],
[
-0.0733699,
-0.107772,
0.0494696
],
[
-0.187481,
0.144517,
-0.317936
],
[
-0.181955,
-0.0160241,
0.201804
],
[
-0.27459,
0.0655852,
0.0173619
],
[
0.11398,
0.00251936,
0.0484513
],
[
-0.0216228,
-0.099744,
-0.127015
],
[
0.0413974,
-0.0128323,
0.10652
],
[
0.118393,
-0.0785725,
0.0307957
],
[
0.0539907,
0.00644661,
0.316034
],
[
0.288209,
0.134947,
0.0627836
],
[
-0.0812073,
-0.0166342,
-0.172674
],
[
-0.0872721,
0.1992,
-0.0847475
],
[
-0.197446,
-0.0474869,
-0.397948
],
[
-0.151878,
0.0838372,
-0.0327288
],
[
0.206225,
0.112902,
0.184458
],
[
-0.0362239,
-0.0799205,
0.0200121
],
[
-0.0532007,
0.12596,
0.00458881
],
[
0.155216,
-0.334605,
0.0477681
],
[
-0.420599,
0.221208,
-0.112961
],
[
0.161072,
0.29626,
0.10198
],
[
-0.119914,
0.160516,
-0.0705629
],
[
-0.118103,
-0.0187455,
0.00998896
],
[
0.165668,
0.108547,
0.0800903
],
[
-0.184305,
0.00496489,
-0.274245
],
[
-0.0150132,
-0.00188008,
0.0934049
],
[
-0.0985311,
-0.196207,
0.0722924
],
[
0.118932,
0.0633332,
0.0534669
],
[
-0.283581,
-0.438468,
-0.225993
],
[
-0.109532,
-0.280286,
-0.0987877
],
[
0.033048,
-0.188538,
-0.116203
],
[
0.227787,
0.108739,
0.0861961
],
[
0.146706,
0.0622094,
-0.0404134
],
[
0.182567,
-0.0997664,
0.0155192
],
[
0.233287,
-0.345212,
0.0707024
],
[
-0.0859693,
-0.229613,
0.0673985
],
[
-0.0053388,
0.174987,
-0.21127
],
[
0.141136,
0.387401,
-0.298158
],
[
0.157631,
-0.153171,
0.349362
],
[
0.0610144,
-0.0930815,
0.0863443
],
[
0.0657844,
-0.109209,
0.14298
],
[
-0.236175,
0.0401535,
0.0170462
],
[
-0.0795025,
-0.125771,
-0.063053
],
[
0.169498,
-0.121278,
0.146991
],
[
-0.182017,
-0.164545,
0.120536
],
[
0.130881,
0.22206,
-0.131382
],
[
-0.0456594,
0.163914,
-0.137217
],
[
-0.210268,
0.141626,
0.169841
],
[
0.182861,
-0.0234309,
0.160331
],
[
0.103976,
-0.0717663,
0.31399
],
[
0.198782,
-0.28553,
-0.45873
],
[
0.214197,
0.142789,
0.0414861
],
[
0.00819135,
-0.0724725,
-0.384633
],
[
-0.191997,
0.0193507,
-0.034455
],
[
-0.220007,
-0.14435,
0.187536
],
[
-0.20189,
-0.0415622,
0.0825042
],
[
-0.0260953,
-0.131807,
-0.0944216
],
[
0.177212,
0.271194,
-0.051704
],
[
-0.0342507,
0.0568384,
-0.210507
],
[
0.110624,
0.0111061,
-0.058842
],
[
0.0774298,
0.539927,
0.399632
],
[
-0.0410124,
0.0401537,
0.439843
],
[
-0.175122,
-0.131942,
-0.0683314
],
[
0.0702106,
-0.100719,
0.311549
],
[
-0.0491927,
-0.244677,
-0.0195213
],
[
0.1077,
-0.040688,
-0.198585
],
[
0.0160022,
0.00337407,
-0.0579375
],
[
0.124029,
-0.207449,
-0.126473
],
[
-0.00111967,
-0.0797711,
-0.00733022
],
[
-0.161686,
-0.0384733,
0.113799
],
[
0.0750485,
0.202569,
0.0592208
],
[
-0.0345364,
0.242358,
0.347393
],
[
-0.268947,
-0.200508,
-0.14206
],
[
0.0103546,
-0.104342,
-0.052337
],
[
0.0613666,
0.103344,
0.257063
],
[
-0.180591,
0.104789,
-0.119883
],
[
-0.0710395,
0.072272,
0.116013
],
[
-0.321469,
-0.0198115,
-0.180215
],
[
-0.0390686,
0.128581,
0.0215451
],
[
-0.0534954,
0.13826,
-0.0593231
],
[
-0.0313275,
0.347417,
-0.434611
],
[
-0.061372,
0.0931323,
0.124955
],
[
0.137565,
-0.00836617,
0.0733745
],
[
0.0598187,
0.00907953,
-0.0707203
],
[
0.239919,
-0.0346846,
-0.250328
],
[
0.0875224,
0.00601511,
-0.0325293
],
[
-0.229225,
0.0185906,
0.0311023
],
[
0.160905,
0.0956967,
-0.0651258
],
[
0.0406085,
0.0225597,
-0.153353
],
[
0.00671545,
0.213976,
-0.0754362
],
[
0.0150633,
0.150969,
0.150795
],
[
0.0490781,
0.156384,
-0.192266
],
[
-0.345058,
0.346922,
0.155193
],
[
-0.145335,
-0.109586,
0.427196
],
[
-0.0295033,
0.123537,
0.00341567
],
[
-0.108465,
-0.134075,
0.130992
],
[
0.0793927,
-0.00376295,
0.174478
],
[
0.102607,
0.130592,
0.0251276
],
[
0.0439302,
0.0193262,
0.0400507
],
[
-0.060597,
0.0585355,
-0.0835713
],
[
0.0195941,
-0.101277,
0.144875
],
[
-0.194502,
-0.00205414,
0.285952
],
[
0.0439417,
0.00100844,
0.13501
],
[
-0.00383055,
0.130908,
0.0384139
],
[
0.016011,
0.305633,
0.0752829
],
[
0.157175,
-0.0194027,
-0.041953
],
[
0.0350687,
-0.0414915,
0.174322
],
[
-0.154113,
-0.0511355,
-0.121182
],
[
-0.0840253,
0.010232,
0.251534
],
[
0.103531,
-0.0824708,
-0.0524794
],
[
-0.100357,
-0.0137492,
-0.0609619
],
[
0.00589263,
0.00535989,
0.0835062
],
[
-0.0238133,
0.0428037,
-0.380821
],
[
-0.0674896,
0.0819946,
-0.250891
],
[
0.111161,
0.0337985,
-0.0596005
],
[
0.0468718,
-0.271061,
-0.0594439
],
[
-0.0392404,
-0.139682,
-0.104941
],
[
-0.00175753,
0.00335109,
-0.011652
],
[
0.0323739,
-0.0468989,
0.100984
],
[
0.0566535,
-0.0746902,
0.0826713
],
[
-0.027679,
0.0957414,
-0.278267
],
[
-0.0616284,
-0.0465258,
-0.0837883
]
] |
[
[
0.317292,
1.93375,
1.32787
],
[
1.93375,
1.27283,
1.43967
],
[
1.32787,
1.43967,
1.02563
]
] | true
| null | null | null | null | null | 0.676182
| 0.236241
| null |
CO_1201626403901083133403412
|
12016264039010831334034126787182351137878456855526258943785316972957282727620786031173258881389673920685869126916273928953445156819778224646822687514085928
|
5048497051864020888956263274608232086509535013687723076049443973967611826837949344975601343127098681030453519030428904154474664195694862572654142121390719
|
[
[
16.4057,
0.083815,
0.038874
],
[
0.083528,
16.4412,
0.034074
],
[
0.038687,
0.034082,
16.3138
]
] |
[
[
7.71115,
3.53863,
14.8495
],
[
7.07963,
14.4695,
14.3696
],
[
11.8982,
2.7045,
13.0833
],
[
10.1385,
3.25904,
3.43322
],
[
1.48951,
12.4753,
10.6447
],
[
0.773393,
12.832,
16.1928
],
[
6.58827,
14.4615,
5.82857
],
[
1.44103,
5.05514,
6.4689
],
[
15.2494,
15.23,
11.1726
],
[
5.30541,
11.9292,
3.46629
],
[
16.6674,
5.0762,
8.54015
],
[
16.443,
8.65053,
13.6564
],
[
9.7928,
2.53013,
12.056
],
[
14.2104,
12.1641,
5.5203
],
[
13.0206,
5.56621,
3.27393
],
[
4.21461,
11.3337,
16.4166
],
[
1.18036,
9.69495,
4.51965
],
[
16.1709,
6.49046,
5.40891
],
[
4.67862,
0.978175,
3.74999
],
[
10.9668,
5.6357,
6.31182
],
[
13.1318,
8.33792,
6.23848
],
[
10.5897,
6.03166,
13.2481
],
[
8.60443,
-0.222404,
13.9715
],
[
7.2463,
3.95231,
5.744
],
[
14.0343,
13.637,
1.95114
],
[
12.2234,
-0.834596,
12.769
],
[
10.0539,
15.167,
12.3957
],
[
13.2722,
2.43175,
11.1933
],
[
15.8678,
7.20235,
9.07889
],
[
9.82467,
12.8886,
12.6193
],
[
11.8893,
7.0564,
4.69147
],
[
9.32603,
2.62961,
16.3068
],
[
9.50792,
6.02198,
0.35173
],
[
16.2197,
8.08854,
15.9058
],
[
9.09737,
10.759,
9.45812
],
[
2.56821,
5.14773,
13.9776
],
[
10.313,
1.31869,
10.0694
],
[
12.2368,
15.0115,
2.6077
],
[
1.60289,
-0.0231952,
14.3391
],
[
6.17031,
11.6711,
1.26782
],
[
9.61411,
-0.342645,
4.79685
],
[
12.0307,
9.81202,
12.0602
],
[
9.30568,
10.4881,
16.2397
],
[
0.995381,
-1.08544,
6.34256
],
[
5.35824,
1.07643,
13.7502
],
[
12.9743,
0.62092,
3.32
],
[
1.26057,
5.72137,
12.1043
],
[
4.0699,
15.0585,
9.2987
],
[
0.884342,
8.72641,
9.99635
],
[
6.64402,
3.72586,
9.47464
],
[
10.2092,
0.583171,
15.5521
],
[
0.18567,
4.60543,
0.944781
],
[
1.3505,
2.9118,
5.41737
],
[
14.2942,
1.52644,
15.4559
],
[
10.5239,
6.78173,
8.34732
],
[
3.27494,
8.65746,
4.9138
],
[
7.03531,
0.672941,
7.98131
],
[
6.30125,
7.91786,
1.03372
],
[
8.74594,
10.6559,
5.4201
],
[
15.872,
2.73641,
2.07951
],
[
15.5019,
6.69018,
12.6367
],
[
1.10632,
4.03689,
10.4892
],
[
7.69581,
5.3733,
10.7042
],
[
13.0539,
13.5828,
13.8711
],
[
2.77832,
9.73325,
1.17604
],
[
2.31926,
1.63806,
15.9153
],
[
7.10945,
13.4442,
3.7987
],
[
13.893,
0.790322,
7.01357
],
[
13.8556,
14.9817,
7.59029
],
[
10.662,
8.41036,
13.3971
],
[
3.71768,
10.7729,
13.0081
],
[
9.36927,
14.173,
8.44404
],
[
2.07462,
-0.206281,
10.084
],
[
1.10333,
1.2274,
7.08422
],
[
14.9855,
6.12602,
16.2935
],
[
14.4812,
8.77071,
2.62972
],
[
3.60474,
8.10514,
7.18378
],
[
15.734,
-0.36229,
15.065
],
[
3.91264,
13.2034,
7.84392
],
[
12.4983,
13.6071,
6.18462
],
[
5.65227,
9.05653,
7.85538
],
[
7.58454,
6.05471,
1.6738
],
[
12.1256,
4.65853,
14.3626
],
[
6.1182,
12.6665,
7.27725
],
[
12.3353,
0.313762,
10.6464
],
[
10.203,
10.5182,
7.38099
],
[
15.2607,
14.4687,
13.4439
],
[
15.8623,
14.6967,
0.746823
],
[
4.83479,
-0.109589,
1.60925
],
[
10.7678,
11.4949,
10.9988
],
[
5.47738,
8.01607,
15.1965
],
[
5.13544,
15.2747,
13.3346
],
[
1.43283,
1.37648,
1.82343
],
[
3.17037,
14.6845,
1.87276
],
[
4.68483,
4.25107,
13.486
],
[
11.0176,
4.26028,
16.442
],
[
4.77006,
0.265893,
7.72563
],
[
0.624163,
14.4741,
9.81007
],
[
15.222,
1.16044,
10.7704
],
[
15.4499,
13.2284,
3.8632
],
[
5.35314,
10.3191,
14.6686
],
[
2.30501,
12.6919,
12.8677
],
[
16.7233,
9.96546,
6.74664
],
[
12.4772,
12.5145,
9.70774
],
[
14.2878,
10.9828,
9.43652
],
[
9.82339,
4.78406,
11.4325
],
[
0.742434,
10.9786,
1.31713
],
[
1.07644,
11.8545,
3.48329
],
[
13.3333,
14.7336,
9.8574
],
[
6.47615,
3.95768,
1.68111
],
[
12.082,
3.74533,
2.10515
],
[
15.4353,
11.7676,
7.45386
],
[
13.4239,
6.96826,
1.50174
],
[
10.9279,
8.49215,
3.07982
],
[
9.22941,
-0.733969,
10.2212
],
[
3.06545,
13.3872,
16.2474
],
[
3.01362,
4.4407,
2.0637
],
[
16.657,
12.6026,
13.9725
],
[
13.8896,
10.0004,
4.80129
],
[
12.5663,
11.8059,
1.31583
],
[
8.43207,
9.03982,
12.9175
],
[
16.2335,
-1.06756,
4.34058
],
[
14.5606,
4.84669,
4.86769
],
[
2.08537,
9.59803,
8.21733
],
[
11.7441,
8.80052,
8.11683
],
[
6.88657,
15.0621,
2.03973
],
[
11.1545,
9.17013,
15.6071
],
[
5.55295,
3.67276,
15.7902
],
[
4.56466,
-0.58826,
5.56562
],
[
8.76522,
9.14719,
3.57174
],
[
5.7272,
9.00299,
10.1834
],
[
13.6984,
1.98881,
1.53084
],
[
4.44073,
8.45303,
2.36928
],
[
7.68536,
12.5994,
9.04503
],
[
3.17258,
13.0879,
3.6614
],
[
2.4618,
7.56194,
11.3019
],
[
2.4201,
8.76929,
13.2853
],
[
1.24192,
3.69333,
15.3318
],
[
7.10188,
7.23775,
13.6948
],
[
4.84438,
4.00345,
3.41154
],
[
13.0186,
4.29772,
6.55466
],
[
8.6563,
5.69397,
14.5244
],
[
15.1906,
9.83663,
0.69165
],
[
4.60511,
6.93028,
10.5306
],
[
16.5903,
2.52737,
12.0885
],
[
5.91194,
5.8872,
12.196
],
[
7.67489,
10.7451,
14.4132
],
[
11.1406,
4.81178,
9.49442
],
[
2.7913,
2.46469,
3.51269
],
[
8.30831,
6.82905,
3.75687
],
[
7.71407,
1.88686,
13.1541
],
[
3.0312,
14.1451,
5.82226
],
[
13.371,
11.1607,
13.5664
],
[
4.62024,
4.99751,
9.08737
],
[
5.23209,
5.35594,
5.27994
],
[
7.93111,
2.84407,
7.70582
],
[
16.2434,
10.8653,
10.8047
],
[
14.4288,
5.22115,
14.1907
],
[
0.0888808,
7.82821,
3.5156
],
[
11.9848,
2.18854,
6.73146
],
[
5.57492,
14.8093,
11.053
],
[
7.65059,
9.79326,
1.52218
],
[
8.64689,
-0.0121097,
2.60431
],
[
15.3591,
8.03908,
6.96344
],
[
16.064,
14.0686,
7.74087
],
[
2.0614,
0.967386,
12.1976
],
[
6.99966,
7.28019,
7.39654
],
[
15.6043,
10.7433,
13.0611
],
[
4.66055,
1.47774,
15.9741
],
[
14.759,
0.716118,
4.82648
],
[
11.2072,
7.52716,
0.945006
],
[
15.5232,
1.72653,
8.4274
],
[
6.38198,
2.01868,
11.1496
],
[
11.1214,
1.46946,
4.65418
],
[
1.44191,
6.22189,
2.27246
],
[
13.1854,
10.4419,
15.8078
],
[
12.4892,
10.1886,
3.01773
],
[
3.09196,
14.5046,
14.1786
],
[
6.56907,
2.40073,
4.05583
],
[
10.9149,
12.7507,
14.6648
],
[
7.31155,
13.6074,
0.255536
],
[
10.1721,
11.9637,
1.62569
],
[
1.92396,
7.67408,
0.430003
],
[
14.192,
6.80183,
10.6442
],
[
8.31881,
2.333,
2.18747
],
[
15.6977,
2.84794,
4.39045
],
[
2.92129,
1.42653,
8.55061
],
[
9.68516,
13.6877,
0.149765
],
[
12.261,
0.837261,
14.412
],
[
3.26196,
3.29403,
9.98833
],
[
6.36094,
12.6226,
10.9804
],
[
6.47538,
10.5846,
6.26828
],
[
11.1333,
12.6734,
7.79304
],
[
0.917184,
-0.858361,
2.22974
],
[
9.32684,
12.4941,
3.85698
],
[
3.27642,
7.22839,
14.8629
],
[
3.04719,
11.5126,
9.18787
],
[
13.3987,
4.5318,
10.0613
],
[
3.54332,
6.53164,
3.48468
],
[
4.65377,
10.9521,
10.8556
],
[
8.31582,
-0.857799,
6.71232
],
[
10.3701,
-0.792743,
1.14989
],
[
14.6798,
3.92789,
8.21147
],
[
7.02051,
-0.0228273,
10.2269
],
[
6.49356,
7.3678,
5.09352
],
[
13.107,
8.94921,
10.1064
],
[
8.38168,
7.08178,
9.26315
],
[
15.651,
3.17813,
14.2309
],
[
7.57793,
12.6032,
13.0361
],
[
3.66814,
5.74539,
7.04262
],
[
10.3019,
2.86755,
8.3181
],
[
8.03246,
9.01444,
10.5691
],
[
9.22868,
4.93693,
4.86289
],
[
4.15219,
2.3384,
12.0746
],
[
10.9756,
14.1595,
4.45911
],
[
5.36293,
9.63753,
4.36174
]
] |
[
true,
true,
true
] |
Si216
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 216
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_133"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1018064695975561329860201
|
10180646959755613298602016062679820239925752452976392733238655971930919220692312939174843934378863050990779774031491031771295693433480531281981323150635031
| 2025-04-16T18:01:59
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -972.48155
|
[
[
-0.888547,
0.415266,
0.752005
],
[
-1.39894,
-0.180272,
1.06618
],
[
1.66779,
0.00348438,
-0.482625
],
[
0.110859,
-0.193226,
0.062475
],
[
0.308383,
-0.34888,
-1.37115
],
[
0.731415,
0.141604,
0.793385
],
[
0.944574,
-0.662757,
-0.112684
],
[
-0.26159,
0.502429,
1.48676
],
[
0.269626,
0.48414,
0.257764
],
[
-1.14325,
-0.916338,
-0.0419929
],
[
0.370945,
0.905257,
-1.72524
],
[
-0.907181,
0.672,
0.825246
],
[
0.0880446,
0.124195,
0.528192
],
[
-0.301673,
-0.0483318,
-0.208035
],
[
0.227083,
0.787895,
-0.52781
],
[
-0.754431,
0.424507,
1.05174
],
[
-0.425411,
0.364012,
-0.878519
],
[
-0.761127,
0.618243,
-0.500939
],
[
0.0801908,
0.95587,
-0.298822
],
[
-1.38412,
-0.945507,
1.28375
],
[
-0.392983,
-1.13261,
0.757452
],
[
0.0822236,
0.61089,
1.13215
],
[
-0.60033,
-0.896294,
-1.21351
],
[
-1.50678,
0.162067,
0.88704
],
[
0.65903,
-0.0650961,
0.0407754
],
[
-0.85708,
-0.353806,
-0.271914
],
[
0.95041,
-0.1708,
-0.174488
],
[
0.3448,
1.22584,
-0.17653
],
[
-0.101711,
0.408614,
-0.281406
],
[
-0.178642,
-0.0858284,
0.849584
],
[
-0.164037,
-0.25666,
-0.884647
],
[
-0.0422904,
0.243723,
2.3695
],
[
-1.23703,
-1.57964,
-1.24867
],
[
0.0501136,
1.54214,
1.37301
],
[
-0.00639397,
0.264208,
-1.43335
],
[
-1.18635,
-0.719135,
-0.0306159
],
[
1.72077,
-0.855874,
0.370847
],
[
-0.413426,
-0.971528,
0.860694
],
[
-0.0112268,
-0.291326,
0.759621
],
[
0.00482249,
0.240746,
1.20854
],
[
-0.232275,
-0.534553,
-0.709105
],
[
-1.46236,
-0.833996,
0.996976
],
[
-0.172889,
0.572809,
-1.41405
],
[
-0.509541,
0.646892,
0.297361
],
[
2.16063,
0.872746,
-1.32514
],
[
-0.10404,
-0.408158,
0.949647
],
[
-0.608742,
-0.800236,
-0.495449
],
[
0.0800482,
1.74497,
1.10698
],
[
0.409099,
0.0268775,
-1.9896
],
[
-0.532144,
-0.369417,
0.203278
],
[
0.949934,
-0.471342,
-0.00000396371
],
[
-0.828528,
-0.0495072,
0.0843701
],
[
0.836888,
1.31129,
-0.688814
],
[
-1.30303,
-1.88425,
1.28875
],
[
0.578987,
0.221549,
0.613315
],
[
-0.4849,
-0.286793,
1.33373
],
[
0.383412,
0.436517,
-0.432861
],
[
0.00840996,
-0.250787,
0.724911
],
[
0.977028,
-0.239839,
-0.611525
],
[
-0.158805,
-0.900741,
0.334243
],
[
-1.28239,
-0.643074,
-1.77004
],
[
1.11741,
1.76483,
1.72326
],
[
0.259418,
-0.534467,
-0.533077
],
[
0.27889,
0.504621,
0.429988
],
[
1.56308,
-0.0650424,
0.0179218
],
[
-0.467864,
-1.60604,
0.0741579
],
[
0.404673,
-0.178233,
-0.569036
],
[
-0.126714,
-0.304685,
-0.397908
],
[
0.0945772,
0.222492,
-0.53272
],
[
0.347063,
1.00718,
0.353366
],
[
-0.169778,
0.93133,
-0.547184
],
[
0.154784,
0.0153156,
-0.327839
],
[
1.05896,
1.22752,
0.163724
],
[
-1.48616,
-0.208723,
-1.22027
],
[
-0.188966,
0.412758,
0.253842
],
[
-0.072765,
0.277078,
-0.239917
],
[
0.295338,
-0.124549,
-0.0903252
],
[
-0.272469,
-0.325233,
1.88954
],
[
-0.0873071,
0.610165,
0.774422
],
[
0.496498,
-0.365425,
-0.913258
],
[
-0.365086,
0.489865,
-1.32375
],
[
1.17564,
0.862381,
0.864249
],
[
-0.602525,
-0.445156,
0.0759648
],
[
-1.12494,
-0.622764,
-1.25922
],
[
-0.79685,
-0.98908,
-0.215411
],
[
-0.0368375,
0.977347,
0.619285
],
[
0.183338,
-0.150539,
-0.323418
],
[
-0.744427,
-1.14149,
0.897867
],
[
0.146032,
-0.621082,
-0.218731
],
[
-0.0287092,
2.11162,
0.319919
],
[
0.769353,
-0.380592,
-0.0925151
],
[
-0.557096,
-0.819863,
0.35735
],
[
0.421615,
-0.301211,
0.654453
],
[
0.809258,
-1.02846,
0.463886
],
[
0.676851,
-0.397678,
1.1061
],
[
-1.41914,
-0.0556638,
0.562916
],
[
-0.434954,
-0.388435,
-0.318122
],
[
-0.357096,
0.217172,
-0.903495
],
[
-1.17522,
-0.959632,
-2.34069
],
[
1.28806,
2.23198,
0.726484
],
[
0.575374,
0.08401,
0.240084
],
[
-0.561882,
0.0774573,
-0.5603
],
[
0.294545,
-0.108399,
0.557673
],
[
-0.830219,
-0.00631177,
0.470071
],
[
0.714641,
0.569952,
0.202371
],
[
-1.5655,
-0.461695,
0.780073
],
[
1.28371,
0.722518,
-1.06496
],
[
0.499179,
-1.01491,
-0.18338
],
[
0.712575,
0.845049,
0.140554
],
[
-1.51698,
0.406545,
-0.968373
],
[
1.71338,
0.219937,
-1.22728
],
[
-0.822152,
-0.842048,
0.0551337
],
[
0.289836,
0.926939,
-1.56536
],
[
-1.21295,
-0.23214,
0.749374
],
[
2.25901,
-0.305283,
-0.59576
],
[
-0.351734,
-0.289462,
-0.649814
],
[
0.0696539,
0.283678,
-0.836252
],
[
0.0117127,
-0.0394979,
1.11923
],
[
1.31376,
0.0724917,
-0.831689
],
[
0.243695,
-0.291929,
0.466174
],
[
-0.0950616,
-0.762711,
-0.67474
],
[
-0.254427,
0.39942,
0.711266
],
[
0.759354,
-0.873419,
0.341489
],
[
-0.993944,
-0.242121,
-0.934354
],
[
-0.261979,
-0.424063,
-0.77492
],
[
-0.768661,
1.1503,
0.615342
],
[
2.05652,
-0.00978193,
-0.983488
],
[
0.330559,
-0.89864,
0.490499
],
[
-0.203009,
0.452032,
-0.481425
],
[
-0.329661,
0.376548,
-0.64043
],
[
0.600269,
1.63567,
-0.392957
],
[
-0.846796,
-0.369142,
-0.235323
],
[
1.10536,
-0.509966,
-0.044541
],
[
-0.615703,
-0.349936,
0.996996
],
[
-0.400097,
0.457263,
0.185689
],
[
-0.398851,
-0.541563,
0.625028
],
[
0.41252,
0.562243,
-0.52011
],
[
0.212958,
0.144772,
-0.237507
],
[
-1.43329,
-0.556822,
-1.32848
],
[
0.600266,
0.908906,
1.6949
],
[
-0.23303,
0.781215,
0.68867
],
[
0.622106,
0.60385,
-0.66374
],
[
-0.822603,
-1.49912,
-1.16362
],
[
0.589566,
1.26781,
0.568668
],
[
0.0257884,
0.260156,
-0.927228
],
[
0.0216934,
0.157467,
0.944124
],
[
1.27237,
-0.169781,
-0.441065
],
[
-0.614983,
0.0840518,
0.0961643
],
[
0.938606,
0.431762,
0.633729
],
[
-0.408657,
0.395949,
-0.448241
],
[
0.808691,
0.341125,
-1.251
],
[
-0.29237,
-0.302225,
0.352208
],
[
0.0850987,
0.297911,
-1.08606
],
[
-0.988638,
0.403762,
0.0481165
],
[
-0.0699869,
-0.224875,
-0.286299
],
[
0.0412995,
0.482281,
0.311922
],
[
0.704172,
0.0406974,
-0.264945
],
[
0.356239,
-1.02146,
0.612065
],
[
-0.159553,
-0.490279,
-0.131957
],
[
0.441863,
-0.984807,
0.277837
],
[
0.0395431,
0.291756,
0.223951
],
[
-0.538469,
0.710403,
-0.340192
],
[
-0.533816,
-0.0502764,
0.0452318
],
[
1.13497,
-0.540783,
1.19382
],
[
0.0504232,
-0.535964,
-1.11051
],
[
0.47818,
1.20946,
0.403173
],
[
-0.0256353,
-0.525654,
-1.40885
],
[
0.317857,
1.21323,
0.248598
],
[
0.168532,
-0.179072,
-0.636409
],
[
-0.122899,
-0.415642,
1.72433
],
[
0.700013,
-0.168695,
-1.28239
],
[
0.618657,
1.14366,
0.941416
],
[
-0.342877,
0.356241,
-0.366728
],
[
0.460805,
0.0573115,
0.488455
],
[
-0.509492,
-1.87983,
-0.525684
],
[
0.669598,
-0.166409,
1.0953
],
[
0.590656,
-0.688554,
-1.55221
],
[
1.01019,
0.431412,
0.914032
],
[
0.159907,
0.810193,
-0.831383
],
[
-1.77648,
-0.762429,
0.792981
],
[
0.119101,
-0.304689,
-0.126114
],
[
0.136834,
0.314225,
-0.753584
],
[
-0.578423,
0.77696,
0.0920024
],
[
-0.51299,
-0.685139,
0.0620261
],
[
0.150988,
-0.264096,
-0.278422
],
[
-0.77892,
1.01628,
0.184783
],
[
0.263586,
0.459852,
0.514648
],
[
-0.893152,
-0.386562,
1.02471
],
[
1.253,
-0.759891,
1.17387
],
[
-0.379474,
-0.0845562,
0.810758
],
[
0.313063,
-0.867619,
-0.229522
],
[
-1.77271,
0.332337,
0.699432
],
[
0.664189,
-0.460592,
0.0227348
],
[
-0.822279,
-0.383462,
0.935356
],
[
-0.869406,
-0.232118,
-1.31118
],
[
-0.0137357,
0.927185,
0.280173
],
[
-0.145741,
0.412124,
-0.929615
],
[
-0.666312,
0.0709387,
0.345363
],
[
0.898269,
-1.19547,
0.173354
],
[
0.126424,
0.0866038,
0.151929
],
[
0.0628695,
-0.0428971,
-0.367076
],
[
0.075318,
-0.0480778,
1.37908
],
[
1.0915,
0.22247,
-1.41912
],
[
-0.111631,
-0.415932,
0.650338
],
[
0.438122,
-0.705826,
-0.827806
],
[
-0.659295,
1.28591,
0.0287398
],
[
-0.319353,
-0.20187,
-1.16363
],
[
0.972916,
0.353553,
1.38204
],
[
-0.981658,
0.306042,
-1.63827
],
[
-0.105171,
-0.0803626,
0.833847
],
[
-0.173041,
-0.672678,
-0.6759
],
[
0.604532,
-1.05376,
0.0447269
],
[
1.44962,
0.376112,
-1.13337
],
[
0.514983,
-1.05004,
1.70126
],
[
-0.232588,
0.189496,
0.453069
]
] |
[
[
-1.53147,
-0.756922,
-0.800039
],
[
-0.756922,
-0.762115,
-0.495599
],
[
-0.800039,
-0.495599,
-0.0617346
]
] | true
| null | null | null | null | null | 2.78942
| 1.228875
| null |
CO_2212632689917605927489083
|
2212632689917605927489083066556027655624370188390134396419632732961474738327672081597557258542237616540456866023245935657841504079587494516780834270904238
|
1285064869272014554571697483099872288834461987303097744085875043497703092869070269061955135984020769302718274129880664064727084353488345783635670005788796
|
[
[
16.246795,
-0.518055,
-0.152583
],
[
-0.220801,
16.247527,
0.215254
],
[
0.038218,
0.333854,
16.408677
]
] |
[
[
12.03867909,
14.57599833,
15.11701024
],
[
1.45404513,
1.00685332,
0.88939905
],
[
2.72222639,
2.57719546,
-0.09048493
],
[
4.1408625,
3.86896167,
1.31410744
],
[
2.67367173,
0.04188422,
2.66521338
],
[
4.02284752,
1.22617594,
4.07453022
],
[
-0.1257076,
2.5745536,
2.42586591
],
[
1.35803915,
3.75927819,
3.83944367
],
[
0.03647019,
-0.01442287,
5.21899619
],
[
1.34956409,
1.33959351,
6.81284133
],
[
2.6901237,
2.56161884,
5.53725881
],
[
4.03153589,
3.97494244,
6.81629839
],
[
2.70995525,
0.02551896,
8.15136808
],
[
4.10083201,
1.3573763,
9.53931407
],
[
-0.00848962,
2.6876202,
8.20607863
],
[
1.42955213,
4.01365169,
9.49642588
],
[
0.08023732,
0.31412891,
11.12369715
],
[
1.34409576,
1.66560544,
12.55649629
],
[
2.74255799,
2.66566278,
10.96429962
],
[
4.06013391,
4.24719717,
12.13977074
],
[
2.75000924,
0.27992452,
13.64580056
],
[
4.20686115,
1.56887519,
14.79372341
],
[
-0.15754658,
3.02021266,
14.04276111
],
[
1.35921114,
4.28905702,
15.17126323
],
[
-0.1562049,
5.43718726,
-0.00637965
],
[
1.26093523,
6.5970808,
1.59294066
],
[
2.38481583,
7.84733851,
0.05249066
],
[
3.79565636,
9.13398915,
1.41153016
],
[
2.78647102,
5.19067923,
2.73496925
],
[
4.0107503,
6.71760797,
4.07475476
],
[
-0.1250052,
7.99434045,
2.96222142
],
[
1.30005897,
9.35939273,
4.06333005
],
[
0.1117479,
5.41468477,
5.34321253
],
[
1.35064649,
6.71137584,
6.620952
],
[
2.79865464,
8.17736196,
5.63760887
],
[
4.17073558,
9.65184672,
6.96502842
],
[
2.53509508,
5.51068298,
8.13586078
],
[
3.96454507,
6.85398109,
9.57226699
],
[
0.02902834,
8.21542362,
8.0107101
],
[
1.3123593,
9.55129579,
9.46809754
],
[
0.12296068,
5.57355452,
11.02413836
],
[
1.44368814,
7.03144189,
12.27642153
],
[
2.75216857,
8.27655758,
11.0012659
],
[
3.90826662,
9.51186305,
12.55933064
],
[
2.46581309,
5.45075806,
13.67293363
],
[
3.84069578,
6.74484861,
15.10117808
],
[
-0.0563154,
8.42890625,
13.53752279
],
[
1.04673831,
9.50593652,
15.15770151
],
[
-0.30553325,
10.69930215,
0.32718009
],
[
1.21945142,
12.07173441,
1.48362567
],
[
2.33648856,
13.54932185,
0.11341719
],
[
3.79352593,
14.85660934,
1.47820231
],
[
2.60765564,
10.64629628,
2.82954562
],
[
3.90781939,
12.26193262,
4.20091783
],
[
-0.28874097,
13.55233373,
2.54227732
],
[
1.08969087,
14.85406343,
3.93906049
],
[
0.03226269,
10.94023915,
5.42539733
],
[
1.18868092,
12.33243702,
6.94194791
],
[
2.4041804,
13.67370005,
5.55015191
],
[
3.82549798,
14.91410292,
7.0109701
],
[
2.70564873,
10.97678655,
8.30826556
],
[
3.85524305,
12.18209793,
9.71282483
],
[
-0.20341764,
13.81749365,
8.35772959
],
[
1.09917922,
15.05550978,
9.82271502
],
[
-0.06835054,
11.15375208,
10.96338775
],
[
1.20643754,
12.639789,
12.55127129
],
[
2.57819193,
13.75869267,
11.12821801
],
[
3.90723853,
15.08637521,
12.54889911
],
[
2.39899036,
10.93054089,
13.86293707
],
[
3.72622845,
12.27107949,
15.21149152
],
[
-0.09488611,
14.01015694,
14.01270015
],
[
0.98136685,
15.55660908,
15.64866466
],
[
5.37856396,
-0.24900896,
-0.15753732
],
[
6.90470231,
1.06067207,
1.45000557
],
[
8.1390566,
2.31253889,
-0.04769623
],
[
9.32637047,
3.69076354,
1.50438549
],
[
8.1560308,
-0.25336882,
2.82842319
],
[
9.48035867,
1.1255003,
4.12063201
],
[
5.4738267,
2.45257158,
2.68582295
],
[
6.65456441,
3.8658977,
4.3532733
],
[
5.46458078,
-0.14488801,
5.50588928
],
[
6.70854685,
1.2911273,
6.75819682
],
[
8.29419273,
2.67340012,
5.61241054
],
[
9.62324488,
3.99389313,
7.23441336
],
[
8.32563026,
0.0451746,
8.01068294
],
[
9.61817086,
1.23495422,
9.47760253
],
[
5.43632781,
2.75231398,
8.22792234
],
[
6.76875286,
4.23201113,
9.53993567
],
[
5.45867797,
-0.11489927,
10.69438455
],
[
6.81336376,
1.1215329,
11.99170213
],
[
8.10450303,
2.73234075,
10.80997257
],
[
9.49826389,
4.07546449,
12.26672678
],
[
8.11878638,
-0.13212829,
13.36729365
],
[
9.29651652,
1.27871854,
14.85856903
],
[
5.50954717,
2.79898905,
13.26072241
],
[
6.93111473,
4.01140508,
14.89547026
],
[
5.51846221,
5.17662133,
-0.06355684
],
[
6.73985683,
6.42516122,
1.56176483
],
[
8.03650556,
7.83357324,
0.25201406
],
[
9.31390842,
9.10429971,
1.46215269
],
[
8.0332579,
5.12300111,
2.94406204
],
[
9.41985798,
6.60904041,
4.30090009
],
[
5.34619675,
7.9552842,
2.65762187
],
[
6.74735022,
9.3047963,
4.06181675
],
[
5.28604952,
5.35066539,
5.51322251
],
[
6.7082802,
6.72882541,
6.9727567
],
[
7.92323004,
7.99140675,
5.63172226
],
[
9.17951692,
9.40019401,
7.09477155
],
[
8.16862627,
5.47682987,
8.32927934
],
[
9.47528348,
6.84523244,
9.89648387
],
[
5.28237867,
8.24030037,
8.4490818
],
[
6.59497347,
9.66749053,
9.86631173
],
[
5.45014466,
5.55664963,
11.03454886
],
[
6.73971232,
6.84959598,
12.52320749
],
[
7.85457868,
8.30240214,
11.22492281
],
[
9.42688809,
9.52447276,
12.56778742
],
[
8.21446302,
5.45127836,
13.71911297
],
[
9.43735306,
6.86606092,
15.05499457
],
[
5.16328151,
8.1554783,
13.95937123
],
[
6.52479523,
9.55161056,
15.2904176
],
[
5.12753941,
10.71474987,
0.23369951
],
[
6.52670813,
12.05869679,
1.50778317
],
[
7.85803896,
13.42082179,
0.16530502
],
[
9.29181431,
14.65944587,
1.66727855
],
[
8.04137875,
10.67604159,
2.7550466
],
[
9.5007016,
11.77524651,
4.11461913
],
[
5.05956236,
13.54865876,
2.86760822
],
[
6.52110721,
14.71475483,
4.31403197
],
[
5.4283865,
10.77875751,
5.4341773
],
[
6.61758073,
12.01934884,
7.01941019
],
[
8.00170457,
13.11090456,
5.5572048
],
[
9.38370622,
14.66124522,
6.98751868
],
[
7.91497313,
10.8535757,
8.45895875
],
[
9.54176529,
11.95903058,
9.72698354
],
[
5.29686824,
13.46234251,
8.29418246
],
[
6.79230191,
14.84182372,
9.55833769
],
[
5.15588037,
10.91081448,
11.24766464
],
[
6.56178766,
12.25752115,
12.55445132
],
[
8.11524107,
13.36217635,
11.07106527
],
[
9.35685541,
14.715349,
12.26536599
],
[
7.90134837,
10.74779454,
13.80704794
],
[
9.15284764,
12.12460335,
15.26617703
],
[
5.18334762,
13.68343378,
13.94790964
],
[
6.5551745,
14.92572229,
15.12926792
],
[
10.72682703,
-0.48918561,
-0.16174638
],
[
11.91406856,
0.94372262,
1.2184934
],
[
13.25191147,
2.28662853,
-0.01267831
],
[
14.76050077,
3.607067,
1.21743008
],
[
13.42667951,
-0.51813586,
2.27713221
],
[
14.8377791,
0.80586891,
3.79375052
],
[
10.75105434,
2.39931499,
2.83580801
],
[
12.10397902,
3.84395192,
4.12207808
],
[
10.95470945,
-0.23121713,
5.49894895
],
[
12.41135566,
1.1546491,
6.73809243
],
[
13.64249451,
2.40634311,
5.2332976
],
[
14.98716819,
3.64253599,
6.66953433
],
[
13.59826149,
-0.25058342,
8.08920074
],
[
14.84125428,
1.14491953,
9.52271581
],
[
11.10891871,
2.57577257,
8.24954267
],
[
12.22340634,
4.11871606,
9.56391524
],
[
10.95911189,
-0.18872786,
10.77493616
],
[
12.19872592,
1.18697477,
12.31649224
],
[
13.52423041,
2.55969314,
10.85640372
],
[
14.74090912,
3.9474361,
12.20379746
],
[
13.47129565,
-0.04845081,
13.8376021
],
[
14.79400159,
0.96633086,
15.36461963
],
[
10.73618649,
2.62105073,
13.68102152
],
[
11.97566202,
3.93314603,
15.02387117
],
[
10.59355162,
5.03469103,
0.06010881
],
[
11.98081212,
6.43993156,
1.23551134
],
[
13.43889837,
7.55706078,
-0.05377265
],
[
14.65044505,
8.73781977,
1.45155157
],
[
13.41638223,
5.02984043,
2.62174359
],
[
14.69363708,
6.25701052,
4.12689057
],
[
10.78380513,
7.96234505,
2.82119882
],
[
12.06568372,
9.15779883,
4.22106235
],
[
10.6951227,
5.23203875,
5.66731818
],
[
12.0308514,
6.53907549,
6.88321732
],
[
13.49060795,
7.75861842,
5.59872405
],
[
14.99231884,
9.30282861,
6.73652054
],
[
13.61267057,
5.1924243,
8.04906584
],
[
15.01935901,
6.40411169,
9.47317086
],
[
10.78343229,
7.96643162,
8.30742595
],
[
12.24429474,
9.36648296,
9.55603564
],
[
10.83895953,
5.39615823,
10.98585995
],
[
12.18173482,
6.77555667,
12.2117667
],
[
13.59245779,
7.83968224,
10.68632966
],
[
14.84528218,
9.3155355,
12.05627538
],
[
13.24794903,
5.28333666,
13.48395904
],
[
14.81050196,
6.56853384,
14.73457788
],
[
10.85978134,
8.19110532,
13.76419924
],
[
12.30143464,
9.42130064,
15.11052468
],
[
10.67592958,
10.51217268,
0.07083497
],
[
12.16743039,
11.8338027,
1.41784773
],
[
13.56258594,
13.04636915,
0.06036618
],
[
14.89787161,
14.63219255,
0.96847033
],
[
13.46872967,
10.36052909,
2.87358457
],
[
14.82623036,
11.85348352,
4.06830297
],
[
10.69453269,
13.30189972,
2.80557133
],
[
12.00667491,
14.61684273,
4.18519249
],
[
10.64788379,
10.43881085,
5.61339833
],
[
11.95478601,
11.91386041,
6.77905345
],
[
13.31497832,
13.22280829,
5.56467358
],
[
14.69237732,
14.64684782,
6.80575104
],
[
13.46480739,
10.75229936,
8.1895833
],
[
14.791729,
11.97108714,
9.62768659
],
[
10.73715816,
13.27405321,
8.32212947
],
[
11.98811377,
14.67539945,
9.53892813
],
[
10.97192498,
10.58202016,
11.18550167
],
[
12.14749416,
12.16877801,
12.28742841
],
[
13.50698634,
13.58594505,
11.0523455
],
[
14.63599774,
14.9675556,
12.59705497
],
[
13.37388277,
10.6641204,
13.59351988
],
[
14.72942644,
12.04610934,
14.88421
],
[
10.62922941,
13.31223281,
13.70090805
]
] |
[
true,
true,
true
] |
Si215
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 215
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_2384"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1018079655572302366747204
|
10180796555723023667472048607632421211778798015145504229819991729359390017378495558460716814181903650487264756967154182525693011839885233564168309729082174
| 2025-04-16T20:28:56
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -965.2716
|
[
[
0.130871,
0.0832065,
-0.187558
],
[
0.0390127,
0.113948,
-0.185551
],
[
-0.029132,
0.136883,
0.0343512
],
[
0.0289552,
-0.0203124,
-0.088751
],
[
-0.00369719,
0.117195,
-0.326564
],
[
-0.0104394,
0.119562,
-0.0161083
],
[
-0.127068,
-0.172254,
-0.133842
],
[
-0.160954,
0.114688,
0.109597
],
[
-0.0737203,
-0.558555,
-0.224614
],
[
-0.00179164,
0.0655159,
-0.0948026
],
[
0.174405,
-0.169009,
0.104695
],
[
0.147595,
0.0388101,
0.0920785
],
[
0.0751638,
-0.213311,
-0.0820112
],
[
-0.0105303,
0.0351038,
0.128448
],
[
0.0460263,
0.224819,
-0.0137632
],
[
-0.0605977,
-0.0188293,
0.10537
],
[
0.00267866,
-0.106738,
0.00822051
],
[
0.0918887,
0.131966,
-0.0707471
],
[
-0.0558465,
-0.0283179,
-0.133511
],
[
-0.0454278,
0.141255,
0.140462
],
[
0.0309519,
-0.0371185,
-0.00397428
],
[
0.131877,
0.0559078,
-0.00215932
],
[
-0.111935,
-0.209612,
0.0486916
],
[
-0.012233,
-0.0273577,
-0.0695085
],
[
-0.110838,
0.0470605,
-0.0309635
],
[
-0.191068,
-0.108179,
-0.0915561
],
[
0.0121226,
0.237865,
-0.307548
],
[
0.235854,
0.0315414,
-0.0819505
],
[
0.135388,
0.0354012,
-0.096691
],
[
0.0404475,
-0.186198,
0.182825
],
[
-0.0170483,
-0.00276645,
-0.102703
],
[
-0.220117,
0.0784485,
0.209011
],
[
-0.148623,
-0.031136,
-0.162082
],
[
-0.255025,
0.0283096,
0.039791
],
[
-0.108862,
-0.0265935,
-0.108701
],
[
-0.106008,
0.10718,
0.0189202
],
[
-0.11444,
0.0906452,
0.113438
],
[
0.1649,
0.0500694,
-0.0536445
],
[
0.378907,
-0.201304,
0.218892
],
[
0.0952787,
0.129131,
0.145111
],
[
0.423001,
0.126006,
0.00809887
],
[
0.1481,
-0.18342,
-0.0164045
],
[
0.138783,
0.105895,
-0.064169
],
[
-0.0029957,
0.072217,
0.0261965
],
[
-0.157458,
-0.121795,
-0.109346
],
[
0.0430003,
0.060639,
0.00992606
],
[
-0.149016,
-0.0464509,
0.138971
],
[
-0.218583,
0.0888261,
-0.137564
],
[
0.109882,
0.0286235,
0.259435
],
[
-0.0329939,
0.0620823,
0.03644
],
[
0.120738,
-0.262902,
-0.176324
],
[
-0.134328,
-0.134806,
-0.0725349
],
[
-0.0398557,
0.0360941,
0.154857
],
[
0.102675,
-0.117444,
-0.057249
],
[
0.0453265,
0.0756907,
0.0644417
],
[
0.0327635,
0.0974198,
0.0434086
],
[
-0.0621386,
-0.0436877,
-0.0445305
],
[
0.129906,
0.0156717,
0.0545831
],
[
-0.0286192,
-0.0593223,
0.0369448
],
[
0.0813762,
-0.0330605,
0.130682
],
[
-0.0162282,
0.192608,
0.0619423
],
[
-0.192587,
0.0339054,
-0.0304329
],
[
-0.0519425,
0.0494765,
-0.14925
],
[
-0.138891,
-0.0153948,
-0.0344067
],
[
0.0680646,
-0.118516,
-0.0676554
],
[
0.00660262,
-0.0391186,
-0.115531
],
[
0.199683,
-0.115064,
0.18854
],
[
0.162543,
-0.249677,
0.0950316
],
[
0.110635,
0.152123,
0.0504219
],
[
0.218483,
-0.143106,
-0.111531
],
[
0.152341,
0.102348,
-0.0469981
],
[
0.0334478,
0.346538,
-0.262564
],
[
0.16916,
0.063538,
-0.161747
],
[
-0.100496,
0.0542708,
0.0524334
],
[
0.135363,
0.0396361,
0.0375378
],
[
-0.0923837,
-0.0715489,
-0.0889398
],
[
0.0248142,
-0.227173,
0.076092
],
[
0.0461282,
0.0802543,
0.273933
],
[
0.167546,
-0.0478235,
0.121404
],
[
-0.114284,
-0.0318507,
0.0105963
],
[
-0.230029,
0.0459849,
-0.108167
],
[
0.0358234,
0.0774019,
-0.0164975
],
[
-0.068016,
-0.00659787,
-0.0990434
],
[
-0.113978,
-0.0998815,
-0.0334324
],
[
0.137861,
-0.299525,
-0.421759
],
[
0.0550185,
-0.0721105,
0.000992935
],
[
-0.233079,
0.191423,
-0.144671
],
[
-0.198843,
-0.0627628,
-0.168805
],
[
-0.043601,
-0.0993264,
0.000973783
],
[
0.0466562,
0.00589929,
-0.0544641
],
[
0.0269884,
0.0460491,
-0.0106174
],
[
-0.0275827,
-0.212355,
0.107081
],
[
0.0958966,
0.119575,
-0.0647699
],
[
0.0149003,
0.028454,
0.027791
],
[
0.0018178,
-0.0645067,
-0.056381
],
[
0.162032,
0.131876,
-0.0467961
],
[
-0.173614,
-0.0833377,
0.261494
],
[
0.00880392,
0.0420123,
0.0955772
],
[
-0.106942,
0.0541879,
-0.0947657
],
[
-0.0620733,
0.00796355,
-0.106673
],
[
-0.161706,
-0.213943,
0.288692
],
[
-0.208727,
0.231215,
0.0147343
],
[
0.00651298,
-0.00595686,
-0.00204866
],
[
0.346925,
-0.00902472,
0.386852
],
[
0.104067,
-0.0169526,
0.0978071
],
[
0.107411,
-0.129808,
0.0117445
],
[
0.130785,
0.125646,
-0.0383578
],
[
-0.0742187,
0.0176328,
-0.0202676
],
[
0.00336245,
-0.0205329,
0.192372
],
[
-0.0314949,
0.119909,
-0.0585415
],
[
0.154072,
-0.100059,
0.00488386
],
[
-0.0537085,
0.129629,
-0.0135435
],
[
0.12391,
0.0971053,
0.157703
],
[
0.0293997,
0.0940946,
0.0942414
],
[
-0.485103,
0.384629,
0.139786
],
[
0.00330147,
-0.132635,
-0.120841
],
[
-0.0614957,
0.0954242,
0.147205
],
[
0.108443,
-0.0898202,
0.128401
],
[
0.0629757,
-0.186921,
-0.180043
],
[
0.00701421,
0.197294,
0.072532
],
[
-0.0955982,
-0.00635506,
0.0417186
],
[
0.0215833,
-0.166186,
0.179367
],
[
0.0893235,
-0.148249,
0.0973851
],
[
0.0628834,
0.0377335,
0.104892
],
[
0.0138599,
-0.0908339,
-0.0508469
],
[
0.100413,
0.136378,
-0.188798
],
[
-0.0109495,
-0.157736,
0.0766882
],
[
0.0568939,
-0.120203,
0.0235165
],
[
-0.0110785,
0.118249,
0.0445234
],
[
0.0206823,
-0.095375,
0.212808
],
[
0.0577898,
0.00317687,
0.0158174
],
[
-0.0241117,
-0.0689179,
-0.106356
],
[
-0.0206772,
0.0242426,
0.0831411
],
[
0.178517,
0.0798506,
-0.0509718
],
[
0.102359,
-0.0336787,
0.108314
],
[
-0.0567292,
0.0188348,
-0.170285
],
[
-0.267428,
-0.244462,
-0.22491
],
[
0.255713,
-0.0910334,
0.05561
],
[
0.119091,
0.190516,
0.0892916
],
[
0.148444,
0.0260671,
0.0734075
],
[
0.027229,
-0.0766654,
0.0953552
],
[
-0.199024,
-0.0339727,
-0.0127634
],
[
-0.149205,
0.088499,
-0.0147307
],
[
0.0902331,
-0.429897,
0.0491656
],
[
0.0381857,
-0.0385821,
0.0412285
],
[
-0.05726,
-0.11676,
-0.0569211
],
[
-0.0840777,
0.0166619,
0.0179633
],
[
-0.0636275,
-0.0712692,
0.0191397
],
[
-0.0580054,
0.144947,
-0.195884
],
[
-0.0231399,
-0.0603093,
0.0822911
],
[
0.0429879,
0.177009,
-0.0497744
],
[
0.0508506,
-0.110713,
-0.0929093
],
[
0.0580108,
0.00121096,
0.211199
],
[
-0.0726389,
-0.0746956,
0.128597
],
[
0.26599,
0.0554521,
0.0919843
],
[
-0.252292,
-0.202983,
0.411342
],
[
0.0177995,
0.01704,
-0.0603217
],
[
-0.194443,
-0.0607758,
-0.108595
],
[
0.0143133,
-0.0544107,
-0.0374363
],
[
0.142143,
-0.125655,
0.0259654
],
[
-0.0112956,
0.119053,
0.0140508
],
[
-0.261816,
0.0476142,
-0.0116213
],
[
-0.121918,
-0.0895731,
0.0219439
],
[
0.00988581,
0.206096,
0.161459
],
[
0.0734648,
-0.0378665,
0.021827
],
[
-0.0891292,
0.114132,
0.0554619
],
[
0.0328193,
0.0474263,
-0.0428246
],
[
-0.087919,
0.020804,
-0.232256
],
[
-0.145504,
-0.110866,
0.0389882
],
[
-0.135874,
-0.0853892,
0.12651
],
[
-0.145207,
0.0487345,
-0.205219
],
[
0.0519704,
0.233679,
0.154769
],
[
0.263324,
-0.0251892,
-0.0264239
],
[
0.0626595,
0.0542597,
0.0380108
],
[
-0.0225426,
0.100708,
0.0095057
],
[
0.0443218,
0.0181177,
-0.0222066
],
[
-0.0429509,
0.0261223,
0.0683252
],
[
-0.253843,
0.312578,
-0.175404
],
[
0.00955648,
0.0170261,
0.118964
],
[
0.0373514,
-0.00818132,
0.0709893
],
[
0.15924,
0.0281891,
0.0714866
],
[
-0.117954,
0.0544076,
0.0918271
],
[
-0.00989033,
-0.096391,
-0.200964
],
[
-0.247861,
-0.0706151,
-0.104733
],
[
0.0847098,
-0.0536776,
-0.00883977
],
[
-0.299743,
0.0474392,
-0.261452
],
[
0.135429,
0.0591479,
0.0115893
],
[
-0.15681,
0.173025,
-0.027227
],
[
-0.025371,
0.139595,
0.00861488
],
[
0.00394085,
-0.0103077,
0.119429
],
[
-0.00530718,
0.0765644,
-0.202487
],
[
0.04596,
0.0951384,
-0.107062
],
[
0.297777,
-0.201681,
0.0287845
],
[
-0.0146051,
-0.0372004,
0.00114375
],
[
-0.212558,
0.0576591,
-0.0695867
],
[
-0.0273492,
-0.0715994,
0.0855948
],
[
-0.000488594,
-0.0111894,
-0.0446998
],
[
0.0248448,
0.0956117,
-0.03383
],
[
-0.0370551,
0.0329696,
-0.00460737
],
[
-0.107485,
-0.111439,
-0.105292
],
[
0.0944784,
0.138985,
0.123994
],
[
-0.00209536,
-0.106094,
-0.000260957
],
[
0.0247142,
0.0138687,
-0.0230841
],
[
0.0119413,
-0.104307,
0.126265
],
[
-0.0916498,
0.039098,
0.00698797
],
[
-0.0973395,
0.0940704,
0.18825
],
[
0.158399,
-0.0228091,
-0.171995
],
[
0.0848955,
-0.0226355,
-0.0468418
],
[
-0.249535,
0.122649,
0.126906
],
[
0.0129341,
0.0808541,
0.105573
],
[
0.0729367,
-0.134969,
-0.0279692
],
[
0.0245369,
-0.0515686,
-0.0395947
],
[
-0.159353,
0.0773319,
-0.0914521
],
[
0.0660955,
0.0417202,
-0.131773
],
[
0.176806,
-0.00743812,
-0.115149
],
[
0.0161924,
-0.0758116,
-0.007319
]
] |
[
[
1.84439,
2.34517,
2.32494
],
[
2.34517,
2.24405,
2.29389
],
[
2.32494,
2.29389,
2.25335
]
] | true
| null | null | null | null | null | 0.634669
| 0.190833
| null |
CO_2282425031696893860242477
|
2282425031696893860242477031661768457478686615989442318501169225954641145935457496508235548298494831735100868290124443415818505673411635338203001467134547
|
10175633590173137886182425430827403462852769432986385312147436742224149789216350892908415807010076103202984577617309346264638912231355916962349433898534347
|
[
[
16.361012,
0.052228,
-0.033476
],
[
0.05213,
16.392648,
0.046232
],
[
-0.03353,
0.046282,
16.309267
]
] |
[
[
33.85115548,
0.9861001,
24.27414385
],
[
32.49227349,
12.07564486,
23.21048876
],
[
37.46580554,
-0.36576723,
20.50159892
],
[
38.13915957,
0.93970791,
11.79884295
],
[
27.01397266,
10.24446872,
18.99527866
],
[
27.24057617,
11.14552571,
24.44680659
],
[
32.94970184,
12.93575767,
13.20072438
],
[
27.53935069,
2.91808032,
14.65572822
],
[
41.0180851,
12.56303047,
21.9666474
],
[
31.1894295,
9.49338325,
12.12059363
],
[
42.5245008,
2.29066518,
16.6014647
],
[
42.55662263,
6.30013799,
24.24268524
],
[
35.24235971,
0.07784889,
19.73606872
],
[
40.01450976,
10.41055568,
13.59325221
],
[
39.86248682,
4.16358291,
11.80619234
],
[
31.22537768,
10.60039034,
24.56273776
],
[
26.78119734,
8.20222474,
12.87036528
],
[
41.55119857,
5.43938366,
12.6566994
],
[
30.46855137,
-0.98620623,
12.59353094
],
[
37.16659794,
3.69526559,
14.51883933
],
[
38.78373981,
6.82417891,
14.0171162
],
[
36.54862674,
3.7841921,
22.29008189
],
[
34.38133172,
-1.00517529,
23.08503423
],
[
34.3518947,
1.30502439,
16.05008761
],
[
40.43852263,
11.70664762,
10.00372794
],
[
37.40323627,
-2.7425987,
20.65617483
],
[
35.28087424,
12.55186072,
20.49643408
],
[
39.00351739,
0.62393001,
19.01216969
],
[
40.81143113,
5.7006351,
16.92558961
],
[
34.38929353,
11.20418111,
22.25997849
],
[
37.93004347,
5.06738771,
12.74429254
],
[
35.58383892,
0.24065253,
25.70127624
],
[
35.35662374,
3.80069357,
10.40194716
],
[
42.90458622,
5.56262644,
20.28289788
],
[
34.79481833,
8.43112723,
17.64556033
],
[
29.0641065,
3.12488897,
22.18640269
],
[
37.70015167,
-0.26651199,
17.25842141
],
[
38.56706989,
13.25332958,
10.26305689
],
[
27.58471726,
-1.97066396,
22.55621429
],
[
32.5054029,
9.80683061,
10.14283387
],
[
34.07880802,
-1.94788507,
14.4108892
],
[
37.95066998,
6.61512909,
19.35745082
],
[
34.80829881,
7.53964637,
21.04818272
],
[
27.01639673,
-3.13728266,
14.64568723
],
[
31.88985666,
-1.6782391,
20.14837938
],
[
39.24933037,
-0.92453927,
10.77158341
],
[
28.49981555,
8.52192264,
22.22150903
],
[
30.22033183,
12.31959427,
18.16859886
],
[
29.20851629,
6.91098514,
20.69427049
],
[
33.24811635,
2.81172602,
17.42324978
],
[
36.55016782,
-1.03163362,
24.01755602
],
[
26.61671624,
2.82550578,
9.02271037
],
[
27.45410011,
0.78793893,
13.67221853
],
[
40.46344813,
-0.24325443,
23.27918804
],
[
36.48113455,
4.9225504,
16.38663686
],
[
31.9606019,
5.88350836,
10.9132192
],
[
32.80929393,
-0.07936696,
15.06717974
],
[
28.47726152,
6.53421686,
12.97897006
],
[
34.43122548,
7.68543701,
13.85225993
],
[
42.12025976,
1.07106056,
10.12383827
],
[
40.59038327,
4.55651842,
20.48348678
],
[
27.50992729,
2.1646818,
18.68627155
],
[
34.18157798,
2.17811647,
19.60821714
],
[
38.52595139,
12.73762285,
22.56627139
],
[
29.18896971,
7.79594922,
9.51507114
],
[
28.41363971,
-0.07695356,
24.13714646
],
[
34.27042347,
11.42741032,
10.0426062
],
[
40.19033985,
-0.935077,
14.82635345
],
[
39.65382455,
13.29396789,
15.55985217
],
[
37.51300454,
5.88118812,
23.05739003
],
[
30.24006381,
8.6108886,
23.90304124
],
[
36.48981416,
12.05178343,
17.12151698
],
[
24.73548792,
-2.89845586,
19.69071474
],
[
27.38457016,
-0.89753354,
15.348654
],
[
39.2360263,
6.39765954,
21.30947229
],
[
41.23729149,
7.52061684,
11.60163799
],
[
29.24984727,
6.17368149,
15.18134904
],
[
41.73511652,
-2.19584541,
23.42277825
],
[
29.85688653,
10.79784989,
16.35499855
],
[
38.3265701,
11.94079822,
14.06769818
],
[
31.33343258,
7.10165941,
15.68235204
],
[
35.38946838,
7.54635269,
11.65272362
],
[
38.34757655,
2.40290393,
22.8366623
],
[
31.81870149,
9.50056146,
15.92502523
],
[
38.06898883,
-2.56532448,
17.19002238
],
[
35.81970193,
8.66101244,
15.53039988
],
[
38.29794488,
10.85115016,
18.40515561
],
[
42.2797863,
12.82372894,
9.05445222
],
[
31.04819328,
-2.0881545,
10.62593918
],
[
36.27007575,
8.24824236,
19.45210598
],
[
31.68286545,
4.30062071,
25.41672004
],
[
31.05619181,
13.04869063,
21.63669015
],
[
27.53501466,
-0.46185092,
9.97200398
],
[
29.39261813,
12.73967741,
10.79329799
],
[
30.81444839,
1.52624592,
21.97773387
],
[
38.63928565,
2.46408688,
25.12749662
],
[
31.26603158,
-1.51070229,
16.11494559
],
[
26.39174151,
12.46265093,
18.31251393
],
[
41.10736039,
-0.54317983,
18.75920955
],
[
41.54668042,
11.37392378,
12.06864652
],
[
30.94537944,
6.03792933,
21.99209407
],
[
28.25381064,
10.47762075,
20.96244866
],
[
42.42877201,
8.24086187,
15.03891581
],
[
36.87311898,
10.36784564,
20.13083061
],
[
39.92746372,
9.3863185,
17.5545361
],
[
35.73442176,
3.88937221,
20.07277986
],
[
27.32627768,
9.24763352,
9.58448802
],
[
27.25613173,
10.14608487,
11.75068387
],
[
39.01220902,
12.92317552,
19.12914995
],
[
33.05237592,
1.04314811,
11.42234675
],
[
36.84800148,
2.00426053,
10.14445469
],
[
41.13160426,
10.08146526,
15.6461266
],
[
41.36960173,
4.26547572,
8.01317217
],
[
36.59010794,
5.67756827,
10.92261225
],
[
34.35419937,
-4.30538215,
18.23394131
],
[
29.37003509,
11.92806129,
24.96208019
],
[
31.53160244,
1.97418132,
9.7481885
],
[
43.38459377,
12.01458528,
22.21977611
],
[
39.19464859,
8.52572338,
12.51851103
],
[
40.36167204,
10.09393762,
6.28146313
],
[
34.09708051,
5.56148979,
20.1269936
],
[
42.31299586,
-2.89108465,
12.54105342
],
[
39.90972936,
2.14781297,
12.83559876
],
[
27.67931461,
7.35651588,
16.5766537
],
[
37.41927103,
7.03439007,
15.86094388
],
[
33.28819667,
13.49810915,
10.82452293
],
[
35.83329482,
7.49973371,
23.08945693
],
[
30.71571992,
0.76179705,
24.20098494
],
[
30.80512897,
-2.78919363,
14.15978981
],
[
33.96318909,
4.44751633,
8.50973166
],
[
31.28941229,
6.47184355,
17.90841548
],
[
40.11313786,
0.5384146,
9.12685839
],
[
27.3169329,
4.46851925,
12.64711592
],
[
33.16261089,
10.06794121,
17.86883767
],
[
29.34058595,
11.02877507,
12.37902874
],
[
30.47601709,
4.46405219,
18.86077512
],
[
26.54583902,
7.1400525,
22.13800177
],
[
27.38552508,
1.88049734,
23.34785014
],
[
32.05170476,
4.56249924,
20.61428544
],
[
28.75490439,
0.36818432,
11.78469402
],
[
39.17849446,
2.61937303,
15.0240942
],
[
34.47465965,
2.95706205,
23.17369045
],
[
41.77146797,
8.00674094,
9.35017039
],
[
28.37965796,
4.06008755,
20.0220483
],
[
42.76797462,
0.5751907,
19.98776492
],
[
32.8482262,
2.60079188,
21.48727085
],
[
32.21423962,
7.6476439,
23.07319148
],
[
37.38709836,
4.43939854,
18.54794863
],
[
29.7333821,
2.42985827,
11.22336933
],
[
34.18633854,
2.94314721,
12.2317402
],
[
34.10899861,
-1.6231442,
20.85190223
],
[
29.11741405,
12.05139351,
14.48500833
],
[
38.06073332,
10.45821963,
22.1391946
],
[
30.83923309,
2.84124768,
17.20943237
],
[
30.7587721,
3.05930158,
13.26671428
],
[
34.6013597,
-2.42176575,
16.67236996
],
[
41.58557196,
8.75131854,
19.12172327
],
[
42.52698055,
6.70405712,
18.24034091
],
[
23.8531112,
9.62071186,
8.71937875
],
[
38.40782412,
0.4466643,
15.22744413
],
[
30.32216355,
11.32950089,
20.26874284
],
[
34.0558975,
6.76010977,
8.08047956
],
[
35.84369458,
-1.61862469,
12.90616045
],
[
40.98701687,
6.39218638,
14.71937629
],
[
41.80174157,
12.3026691,
16.09408047
],
[
28.11332673,
-1.12445007,
20.40288023
],
[
30.22907413,
7.35317542,
11.57296868
],
[
40.90685579,
8.20148705,
21.36621338
],
[
31.11589076,
-1.41579489,
24.6906506
],
[
40.81965355,
-1.11886521,
12.56372877
],
[
38.07893557,
6.1592325,
9.08426852
],
[
41.81829846,
-0.08326728,
16.43572411
],
[
32.1242741,
-2.70121823,
17.9836304
],
[
36.82932159,
0.32583388,
13.56656075
],
[
28.08826763,
3.9252082,
10.45905285
],
[
40.52712575,
3.21065032,
22.35600735
],
[
38.18672603,
8.57560071,
9.21254329
],
[
29.70855328,
13.67542077,
23.45209232
],
[
31.69268706,
0.86293536,
13.30433318
],
[
36.79323246,
9.47900645,
23.85254354
],
[
33.22604824,
13.86348239,
8.15261106
],
[
37.18971098,
9.07950293,
11.30799707
],
[
28.37722141,
5.69255733,
8.88059479
],
[
39.59285664,
4.48902552,
25.82746254
],
[
34.4757933,
-0.88896901,
11.11286172
],
[
41.84462731,
0.95489859,
12.42575871
],
[
29.12238839,
-0.85863227,
16.8937385
],
[
35.61178209,
11.37496483,
8.04234615
],
[
38.16949206,
0.07028046,
22.65930333
],
[
29.55956412,
1.07505941,
18.16604268
],
[
31.87660564,
9.67616138,
19.81521302
],
[
32.87717934,
9.45993857,
13.81765857
],
[
36.31169674,
10.96993856,
15.06300169
],
[
27.22668948,
-2.63616807,
10.66913475
],
[
35.90006049,
11.06985532,
11.70676181
],
[
29.96634528,
4.77314687,
23.72754429
],
[
28.64927867,
9.21667624,
17.60890665
],
[
39.33170057,
3.07737289,
18.91400373
],
[
33.12138293,
5.8706181,
14.64877021
],
[
30.25170032,
8.18020194,
19.04525319
],
[
34.39428639,
-5.23432927,
13.53484133
],
[
37.26396421,
-3.27231629,
8.18040272
],
[
40.4626531,
3.38979969,
16.87768036
],
[
28.33434874,
-2.53758224,
18.42653463
],
[
32.54076001,
4.5304397,
12.79271475
],
[
39.08727634,
7.22037803,
17.44352767
],
[
34.1328686,
4.82552939,
16.51605076
],
[
41.8528332,
1.2905745,
22.09049808
],
[
33.29092637,
9.15518814,
21.58788602
],
[
29.66519792,
3.75371969,
15.25890213
],
[
35.38339431,
-0.3113161,
17.42988139
],
[
33.60956795,
6.445542,
18.05740008
],
[
35.46544553,
2.13120206,
14.09033923
],
[
30.2157908,
0.02726273,
20.23567466
],
[
37.24672869,
12.91806833,
12.20690633
],
[
33.53034422,
7.62734149,
10.18514089
]
] |
[
true,
true,
true
] |
Si216
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 216
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_85"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1018115732223811061783007
|
10181157322238110617830071578570783360181694368208383033557798833150999661946066153770260120760850198049550286520864329624563970803687111563992878804925492
| 2025-04-16T21:28:46
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -957.69708
|
[
[
-1.85886,
0.327216,
-0.998942
],
[
1.6696,
-0.378053,
-0.329444
],
[
0.300354,
-1.0327,
0.36224
],
[
0.924519,
-1.47276,
3.27673
],
[
-0.243668,
0.526372,
-1.6177
],
[
-0.263789,
-0.536507,
0.532314
],
[
0.599728,
-0.0874536,
-0.118635
],
[
0.405656,
-0.53378,
-0.155913
],
[
0.424545,
0.073938,
-0.34002
],
[
0.674781,
0.471139,
0.311453
],
[
0.683219,
-0.194184,
-2.87338
],
[
-0.0447522,
-1.21416,
-1.32986
],
[
-0.357718,
1.71566,
-2.14365
],
[
0.174226,
0.0838184,
-0.788913
],
[
0.35423,
0.376204,
1.3496
],
[
0.301362,
0.09197,
0.0612282
],
[
-0.840653,
1.50316,
0.11634
],
[
0.2851,
0.479109,
-0.289107
],
[
-1.18806,
1.56203,
-1.67993
],
[
1.43948,
-0.22014,
1.43308
],
[
-0.656595,
-0.693406,
-0.486076
],
[
-0.348744,
-1.20331,
-0.244676
],
[
0.901515,
-0.0924104,
0.151091
],
[
0.901563,
1.13762,
-0.00488214
],
[
0.259502,
-0.170197,
0.958414
],
[
0.171553,
0.0444252,
0.00423582
],
[
-1.62197,
0.346517,
0.0262636
],
[
-1.24582,
0.581825,
0.619649
],
[
1.07455,
-0.66655,
0.309563
],
[
0.230666,
0.378108,
-1.17199
],
[
0.343349,
1.10185,
-1.45468
],
[
-1.59901,
0.393262,
0.0872572
],
[
0.51034,
0.662779,
0.230776
],
[
1.39926,
-1.42984,
1.57824
],
[
-0.633471,
0.233045,
0.0335666
],
[
-1.1397,
1.78013,
1.38667
],
[
-0.479481,
-1.32701,
-1.1971
],
[
0.03648,
0.0438481,
-1.64232
],
[
-0.64185,
-1.5885,
-0.0502322
],
[
0.744144,
-2.20313,
0.254155
],
[
2.18476,
0.563473,
-0.0902588
],
[
-0.921015,
0.166025,
0.545843
],
[
-1.89415,
0.793971,
0.215945
],
[
0.682309,
0.02129,
-1.55365
],
[
-0.422257,
-0.960758,
1.28785
],
[
-1.37484,
-0.257866,
-0.965883
],
[
1.51817,
0.55525,
1.44526
],
[
-1.69749,
-0.101708,
0.279838
],
[
0.456834,
-0.790211,
-0.0543629
],
[
0.750838,
1.17736,
0.291847
],
[
-0.549529,
-1.60979,
0.139497
],
[
-0.898788,
-0.209543,
-0.316067
],
[
-0.489712,
-0.613328,
0.739174
],
[
-0.87203,
0.818964,
1.08775
],
[
0.412768,
0.752513,
-0.822061
],
[
0.117796,
-0.0393841,
-0.585784
],
[
-1.17774,
0.981025,
-0.198494
],
[
-0.223455,
0.0899566,
-2.20097
],
[
0.000797778,
0.870726,
1.80495
],
[
1.38281,
0.292586,
0.293846
],
[
-0.751362,
-1.27075,
1.16117
],
[
1.56964,
1.03035,
-0.808285
],
[
0.803234,
-0.976182,
-0.685687
],
[
-0.40437,
0.901615,
1.86444
],
[
-0.713126,
-0.0595458,
-0.624488
],
[
-0.0764562,
0.245858,
0.603837
],
[
0.160449,
-0.918153,
-1.27714
],
[
-0.538807,
-0.596818,
-0.387622
],
[
0.8426,
1.72575,
0.380338
],
[
0.994612,
-0.708088,
0.866988
],
[
0.344258,
-0.49866,
0.00374764
],
[
0.0982119,
2.33233,
1.11599
],
[
0.799341,
-0.0121351,
0.123931
],
[
-0.67509,
-1.23056,
0.998372
],
[
-1.61773,
1.54939,
-0.66398
],
[
-0.0368492,
-0.688125,
-1.13571
],
[
2.11554,
0.0399357,
0.341271
],
[
-1.31262,
0.0626185,
-0.00449212
],
[
-0.0679321,
-0.551871,
0.145636
],
[
0.859579,
-0.38959,
0.799627
],
[
0.844002,
-0.276349,
-0.686188
],
[
-1.2304,
0.111255,
0.351097
],
[
0.322789,
-0.74468,
-1.11408
],
[
-0.748752,
-0.344265,
-0.180888
],
[
0.66549,
-2.00938,
0.302051
],
[
-0.813811,
-0.993618,
1.9437
],
[
-0.548035,
1.59118,
0.0814752
],
[
0.340526,
-0.853398,
2.33024
],
[
0.811723,
0.366058,
-1.30074
],
[
-1.42369,
-1.10958,
1.1925
],
[
1.04247,
0.130613,
1.78118
],
[
0.102547,
-0.05981,
0.0920925
],
[
-1.22291,
0.363945,
-0.239268
],
[
0.88915,
-0.111711,
1.36842
],
[
1.31645,
-0.678329,
-1.8079
],
[
-1.2242,
1.0991,
-1.64609
],
[
-0.661113,
2.08493,
-0.379585
],
[
0.575679,
-1.24374,
-0.0925951
],
[
-1.48072,
-0.147816,
-0.041851
],
[
1.42208,
-1.1785,
1.05102
],
[
0.810944,
0.781129,
-0.815166
],
[
1.35304,
-0.846598,
0.81403
],
[
1.85087,
0.983339,
0.253052
],
[
-1.35506,
0.137116,
-0.757983
],
[
0.105075,
1.3817,
0.681222
],
[
-0.780175,
-1.21611,
-0.0622256
],
[
0.336785,
-1.14972,
-2.29653
],
[
-0.416706,
0.157361,
1.37746
],
[
-0.453163,
-0.328782,
0.682743
],
[
1.323,
-0.659549,
-1.35442
],
[
0.850721,
0.0174249,
-0.121672
],
[
0.114916,
-0.792793,
0.353826
],
[
-0.245216,
0.764536,
-0.380873
],
[
-0.189645,
-1.45298,
0.169337
],
[
-1.0955,
1.29604,
0.789265
],
[
0.410212,
-0.529391,
0.502324
],
[
1.77389,
-1.73007,
1.55573
],
[
-1.37019,
0.292951,
-1.03207
],
[
-0.249197,
-0.988078,
-1.50517
],
[
1.79946,
1.1832,
1.7006
],
[
-1.52139,
1.44488,
-0.297272
],
[
-0.555734,
0.877518,
0.126284
],
[
-0.5149,
-0.333613,
0.00133079
],
[
-0.230115,
1.43306,
-0.511104
],
[
-0.00567253,
0.264744,
-1.70554
],
[
0.742914,
0.602839,
1.1706
],
[
0.623806,
0.194431,
0.382159
],
[
-1.19089,
-1.70511,
0.651796
],
[
-0.405182,
0.317122,
-1.87265
],
[
1.06386,
1.73265,
0.911542
],
[
0.47873,
-0.0234675,
1.27466
],
[
-1.07321,
0.305351,
-1.0584
],
[
0.831252,
0.216472,
-0.584385
],
[
0.250686,
0.472994,
-1.23219
],
[
-0.134608,
1.39293,
-0.706142
],
[
-0.927106,
2.15929,
-0.578637
],
[
-0.4811,
-1.46544,
0.488457
],
[
-1.48896,
-1.14088,
1.55514
],
[
0.44735,
-0.67575,
0.0159455
],
[
1.75257,
-0.127813,
-0.451958
],
[
-0.925014,
-1.5811,
0.0393013
],
[
1.01787,
-1.41399,
0.0803999
],
[
0.215465,
-0.938522,
0.416643
],
[
1.65713,
0.0629262,
-0.138151
],
[
-1.50314,
-0.33284,
1.92097
],
[
-2.47029,
-0.239889,
0.995039
],
[
-0.853764,
-0.357231,
-0.616765
],
[
-0.663307,
1.75648,
-0.0533751
],
[
0.20401,
-0.535245,
0.976015
],
[
-0.923596,
0.359675,
-0.804533
],
[
-1.01069,
0.522358,
0.105156
],
[
-1.09653,
0.890823,
-0.232442
],
[
2.95461,
-0.88675,
1.04474
],
[
-0.836763,
0.377051,
-1.33221
],
[
0.26688,
-0.0336795,
0.466164
],
[
-1.03256,
-0.783188,
0.274156
],
[
-0.0650628,
0.347562,
-0.413678
],
[
0.474416,
0.709291,
0.770608
],
[
0.987796,
2.12227,
-0.0982235
],
[
-1.55664,
-2.24989,
1.16705
],
[
1.62786,
1.74592,
-1.88463
],
[
0.439738,
0.989962,
-0.666444
],
[
0.543123,
-0.180351,
0.165892
],
[
0.853749,
-1.25751,
-1.51841
],
[
-0.340392,
0.202737,
-1.00526
],
[
-1.48255,
-0.382758,
0.783567
],
[
-0.303979,
0.716975,
-1.2092
],
[
1.15658,
-0.211448,
2.50928
],
[
-0.110948,
-0.437188,
-0.719088
],
[
1.98657,
0.0127475,
0.71453
],
[
-0.417617,
0.296478,
0.0858913
],
[
1.2702,
-1.76895,
-1.82008
],
[
-0.701098,
0.0619287,
0.533994
],
[
0.236506,
-0.0877355,
-0.0620695
],
[
0.875295,
0.791533,
0.0692451
],
[
-1.59908,
-0.0106963,
-0.16115
],
[
-1.1712,
2.85186,
1.0613
],
[
1.05523,
-1.80936,
0.138503
],
[
0.0330583,
0.195835,
1.01729
],
[
-0.432035,
-0.428057,
-1.11809
],
[
0.561862,
0.26345,
0.157742
],
[
-0.440924,
-0.333921,
0.215778
],
[
-0.0643561,
-0.75978,
-1.36302
],
[
1.87595,
0.62553,
0.477236
],
[
-0.411916,
0.794437,
0.6792
],
[
-0.357557,
-0.646841,
-0.540928
],
[
0.433652,
0.86979,
-1.32836
],
[
-1.80006,
0.54023,
-0.621902
],
[
-1.16371,
0.307439,
-1.11403
],
[
0.752895,
-0.238135,
-0.113727
],
[
-0.60864,
0.799044,
-0.83432
],
[
0.276629,
-0.797975,
1.58766
],
[
0.671509,
0.617769,
0.380196
],
[
0.754943,
-1.23038,
0.266037
],
[
-0.579557,
1.3418,
1.16687
],
[
0.846576,
-0.0681811,
-1.95148
],
[
0.596636,
-1.03574,
0.601034
],
[
1.14351,
-0.291162,
-0.813374
],
[
0.211369,
0.0607312,
-0.0247947
],
[
1.16332,
0.742114,
-0.187133
],
[
-1.46791,
0.682335,
0.931606
],
[
-0.908661,
-0.680908,
1.34518
],
[
-0.665293,
0.891231,
0.0127744
],
[
-1.08315,
-0.623299,
1.03486
],
[
0.706017,
-0.624075,
-0.710414
],
[
-1.07004,
0.0246493,
-1.6288
],
[
1.23659,
0.357366,
0.53392
],
[
1.90358,
-1.82059,
-1.40625
],
[
-0.0403991,
-0.694478,
0.801525
],
[
-1.54127,
-0.403056,
0.175527
],
[
-0.96596,
0.0912361,
-0.289531
],
[
0.808407,
-0.910295,
0.302085
],
[
-1.93181,
0.364742,
1.33229
],
[
0.557505,
2.10019,
-0.0207338
]
] |
[
[
0.00328116,
-0.00122881,
-0.00129579
],
[
-0.00122881,
0.00683137,
0.00126071
],
[
-0.00129579,
0.00126071,
0.00235565
]
] | true
| null | null | null | null | null | 3.709544
| 1.565057
| null |
CO_7119142345131645126014332
|
7119142345131645126014332470828240318550089477941550168500941357307042855951031617987654869146098385636638692772772484534728082410043829195746369550127130
|
1807109238602019850631797671423952694580005664840373326696881405133162477777111873773318694165493881282441742267671220731123829109166618882439602936368975
|
[
[
16.4,
0,
0
],
[
0,
16.4,
0
],
[
0,
0,
16.4
]
] |
[
[
1.3458824,
1.1363888,
0.9843116
],
[
2.4495368,
2.8474336,
-0.0498396
],
[
4.0506032,
4.1019516,
1.2705572
],
[
2.7435068,
0.0181056,
2.2128848
],
[
3.9844292,
1.2829392,
4.017426
],
[
0.1305768,
2.4400412,
2.5862472
],
[
1.3751892,
3.9359672,
3.9496776
],
[
0.1219832,
0.0040508,
5.386826
],
[
1.2796264,
1.3355504,
6.9509432
],
[
2.613504,
2.5958084,
5.4664644
],
[
3.9700792,
3.945676,
7.045358
],
[
2.7161352,
0.2023432,
8.42796
],
[
4.1282572,
1.4201744,
9.8274048
],
[
0.0002132,
2.7412764,
8.2956448
],
[
1.2902372,
4.1798024,
9.5241196
],
[
-0.1636556,
0.1499452,
10.791528
],
[
1.2926316,
1.29437,
12.163388
],
[
2.6677552,
2.8142236,
11.0516812
],
[
4.1061008,
4.0504556,
12.5452292
],
[
2.4236412,
0.042312,
13.6252184
],
[
3.9447576,
1.4156972,
15.0312396
],
[
-0.0649276,
2.732814,
13.5810532
],
[
1.1561344,
4.1174988,
14.9265092
],
[
0.0054448,
5.4171824,
-0.0335544
],
[
1.330204,
6.923916,
1.1739776
],
[
2.7086076,
8.332594,
-0.2220232
],
[
4.0817468,
9.5702856,
1.285186
],
[
2.7217276,
5.40913,
2.5650748
],
[
3.735428,
6.829698,
4.1116276
],
[
-0.2016216,
8.1093244,
2.7651876
],
[
1.0102236,
9.5649064,
4.1639436
],
[
0.18696,
5.2371596,
5.46448
],
[
1.2601596,
6.7510272,
6.9164212
],
[
2.3581232,
8.2818032,
5.3650632
],
[
4.0365484,
9.4531568,
6.6826884
],
[
2.8190452,
5.4117868,
8.2107256
],
[
4.141656,
6.8546588,
9.7701196
],
[
0.0021156,
8.2701264,
8.4839988
],
[
1.6197624,
9.640002,
9.65099
],
[
-0.2708296,
5.5531384,
10.9285992
],
[
1.102982,
6.6945292,
12.3470516
],
[
2.7404892,
8.086512,
11.0402176
],
[
4.3507232,
9.471738,
12.0533276
],
[
2.6414988,
5.5350984,
13.8756792
],
[
4.2464848,
7.0345668,
14.8376212
],
[
0.064042,
8.213284,
13.6915072
],
[
1.3956564,
9.67887,
14.6498248
],
[
0.1583748,
11.008172,
-0.2636628
],
[
1.2945176,
12.2810088,
1.3380596
],
[
2.5212704,
13.5373472,
-0.1890264
],
[
4.139032,
14.9353816,
1.1491152
],
[
2.6613428,
10.891322,
2.7862124
],
[
3.9049384,
12.376998,
4.0995408
],
[
-0.1627536,
13.5615536,
2.5676004
],
[
1.3165756,
14.7854364,
4.0834688
],
[
-0.1914864,
10.916086,
5.6416656
],
[
1.3370264,
12.0783704,
7.003948
],
[
2.604402,
13.5463508,
5.7779168
],
[
3.9689476,
15.1247524,
6.672832
],
[
2.8058432,
10.8319212,
8.144732
],
[
4.2479772,
12.3931356,
9.3564952
],
[
-0.1198676,
13.611672,
8.1582948
],
[
1.2015788,
15.1555844,
9.5776
],
[
0.1293468,
10.9549704,
10.7243044
],
[
1.5028304,
12.4650332,
12.243174
],
[
2.8320504,
13.792728,
10.7846236
],
[
4.0820256,
15.232156,
12.4255092
],
[
2.9321396,
10.9467376,
13.3517156
],
[
4.0554576,
12.1795912,
14.8755216
],
[
-0.007298,
13.9675684,
13.5735912
],
[
1.0602764,
15.4248068,
15.3254392
],
[
5.328032,
-0.3359212,
-0.425498
],
[
6.6436728,
1.261406,
1.0463528
],
[
8.3045172,
2.7924444,
-0.1575548
],
[
9.6174192,
3.854,
1.5032732
],
[
7.996312,
-0.0243704,
2.6102404
],
[
9.2484848,
1.2183396,
4.0794672
],
[
5.5494648,
2.6601456,
2.641876
],
[
6.7984396,
4.0937352,
4.0985076
],
[
5.3351168,
-0.12505,
5.171986
],
[
6.6798348,
1.2147808,
6.702762
],
[
8.2190076,
2.7050652,
5.4948528
],
[
9.5473584,
4.0528008,
7.0022752
],
[
8.1613944,
-0.0588268,
8.123658
],
[
9.5033408,
1.499698,
9.2881564
],
[
5.5595836,
2.7022608,
8.0234704
],
[
6.9178316,
4.0276432,
9.3699268
],
[
5.5162712,
0.0783592,
10.8541432
],
[
6.84618,
1.3905396,
12.325092
],
[
8.2854932,
2.7790456,
10.687716
],
[
9.583258,
4.0608368,
11.9867108
],
[
8.3952912,
0.1346932,
13.5574536
],
[
9.8014764,
1.420814,
14.9676568
],
[
5.3972072,
2.6318884,
13.655788
],
[
6.6799496,
4.0521612,
15.1490572
],
[
5.5174848,
5.4194948,
0.1105524
],
[
6.8009324,
6.6836724,
1.4620764
],
[
8.2137432,
8.1929972,
0.2032944
],
[
9.8321772,
9.4021528,
1.4968444
],
[
8.118,
5.4439308,
2.725598
],
[
9.359972,
6.7355128,
4.2888624
],
[
5.0851808,
8.0364264,
2.5934632
],
[
6.4249296,
9.3624648,
3.9799848
],
[
5.387974,
5.3545836,
5.5390836
],
[
6.751388,
6.7801372,
6.7435816
],
[
8.1555232,
8.4878364,
5.554024
],
[
9.4609468,
9.7787788,
7.2882256
],
[
8.2555304,
5.610276,
8.0842816
],
[
9.0183436,
7.7233012,
10.1511244
],
[
5.2576432,
8.2105124,
8.281262
],
[
6.8998244,
9.436068,
9.3918864
],
[
5.539674,
5.3931728,
10.9324696
],
[
7.0648248,
6.6246488,
12.2526532
],
[
9.625652,
9.505276,
12.315826
],
[
8.303894,
5.117128,
13.6033244
],
[
9.452304,
6.6986456,
15.0675492
],
[
5.6445028,
8.3280676,
13.4262536
],
[
6.9652604,
9.4933696,
15.1881056
],
[
5.3863012,
10.9062952,
-0.0439192
],
[
6.6547592,
12.1315884,
1.2393972
],
[
8.2700772,
13.4572332,
0.0306024
],
[
9.5233488,
14.957538,
1.3101632
],
[
8.0976476,
10.6934888,
2.6436144
],
[
9.5398308,
11.8538052,
4.1056744
],
[
5.3527632,
13.4987088,
2.7431624
],
[
6.78386,
14.8221232,
3.8888992
],
[
5.27752,
10.9376192,
5.330902
],
[
6.695546,
12.5609076,
6.635276
],
[
8.2896424,
13.4606772,
5.3776092
],
[
9.418766,
14.7359412,
6.8371436
],
[
7.9217248,
11.223422,
8.1357776
],
[
9.536846,
12.3481668,
9.735778
],
[
5.3832508,
13.8876512,
8.1071596
],
[
6.8098048,
14.9982264,
9.6693088
],
[
5.6743672,
10.7949392,
10.7953656
],
[
7.01059,
12.0652668,
12.2815172
],
[
8.2884124,
13.8466348,
11.0233584
],
[
9.7905212,
15.2446692,
12.1178124
],
[
8.2122016,
10.7996952,
13.7184032
],
[
9.4777404,
12.18848,
15.0144624
],
[
5.6631004,
13.7966804,
13.552878
],
[
7.0455384,
15.1141416,
14.890298
],
[
10.9276316,
-0.0598764,
-0.0951364
],
[
12.1922848,
1.3124264,
1.3270388
],
[
13.917204,
2.786688,
-0.0896916
],
[
15.4287264,
3.9664548,
1.2973384
],
[
13.540988,
-0.0586136,
2.8383644
],
[
15.0733056,
1.1662532,
4.045962
],
[
10.8708548,
2.5416064,
2.7777828
],
[
12.2779912,
4.0875524,
3.9777216
],
[
10.7889696,
-0.2039668,
5.500314
],
[
12.3646488,
1.0828756,
6.732364
],
[
13.365836,
2.6611624,
5.313518
],
[
15.0798984,
3.922798,
6.8499028
],
[
13.8503084,
-0.1000564,
8.0181404
],
[
14.9329544,
1.5225104,
9.480266
],
[
11.070656,
2.6053532,
8.0797388
],
[
12.1323756,
4.117794,
9.487728
],
[
10.9143476,
-0.0564816,
10.5858392
],
[
12.2388116,
1.3884076,
12.150022
],
[
13.4317476,
2.7006044,
10.958808
],
[
14.8186792,
3.9960896,
12.3501512
],
[
13.4939364,
-0.0199424,
13.6308272
],
[
14.988862,
1.3273996,
15.0535272
],
[
11.0878104,
2.7927724,
13.6131316
],
[
12.5150368,
4.0522104,
14.9897312
],
[
10.8860084,
5.1015808,
0.0085116
],
[
12.19586,
6.7052384,
0.9193348
],
[
13.6426352,
8.1793032,
-0.160064
],
[
14.8942668,
9.5369772,
1.1265816
],
[
13.809784,
5.3359204,
2.5419016
],
[
15.0282712,
6.665124,
4.2249188
],
[
11.0591104,
7.8241448,
2.7267624
],
[
12.3352764,
9.2485996,
4.1314552
],
[
10.7801136,
5.2739284,
5.4716304
],
[
12.2821568,
6.636834,
6.9020712
],
[
13.7146804,
7.8021688,
5.5324252
],
[
14.84487,
9.54234,
6.9027928
],
[
13.7155004,
5.3496636,
8.1538176
],
[
14.8995804,
6.930394,
9.6604036
],
[
10.6894708,
8.0881356,
8.3892888
],
[
12.2505868,
9.4779536,
9.61983
],
[
10.6523576,
5.7968096,
10.9011948
],
[
12.0699408,
6.7420072,
12.3841648
],
[
13.5815452,
8.146946,
11.0659984
],
[
15.1489424,
9.6573696,
12.2829604
],
[
13.6719912,
5.5001664,
13.7796244
],
[
15.2126728,
6.8232528,
15.0781928
],
[
10.9857532,
8.1309724,
13.8906688
],
[
12.3468876,
9.6669144,
14.967706
],
[
10.97488,
10.7986456,
0.0342268
],
[
12.1906612,
12.3480848,
1.2125832
],
[
13.5964856,
13.6345172,
-0.0773588
],
[
14.831504,
15.250114,
1.2227184
],
[
13.5450224,
10.7001308,
2.5515448
],
[
14.8150056,
12.0876856,
4.1524472
],
[
10.7456736,
13.5829884,
2.6919288
],
[
12.0691044,
14.869634,
4.1750136
],
[
10.88837,
10.6179832,
5.5513672
],
[
12.063102,
12.1324904,
6.9317224
],
[
13.6201836,
13.501628,
5.4152636
],
[
15.1792824,
14.9555536,
6.5180488
],
[
13.5779044,
10.8213924,
8.2642716
],
[
15.0617436,
12.2720872,
9.4388232
],
[
10.8880912,
13.7054964,
8.3918636
],
[
12.5773896,
15.0546096,
9.6073988
],
[
10.8109128,
10.856718,
10.9018016
],
[
12.211194,
12.3896588,
12.233908
],
[
13.8108664,
13.6849472,
10.907558
],
[
15.092838,
15.2287284,
12.229808
],
[
13.7770496,
11.0474828,
13.5944028
],
[
15.0424244,
12.5366356,
14.8810156
],
[
10.9051636,
13.62471,
13.4618088
],
[
12.1643556,
14.7665272,
14.9556684
]
] |
[
true,
true,
true
] |
Si214
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 214
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_1315"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4598738765536725310167625
|
4598738765536725310167625226595514830105909890551801062402958628736651380712594707557013484803159190194289464669393264289824891658844812265847491788168331
| 2025-04-16T17:45:49
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -8.88106
|
[
[
0.5437,
-0.781562,
0.471411
],
[
-0.543684,
0.781571,
-0.471412
]
] |
[
[
-0.683724,
0.47946,
0.525408
],
[
0.47946,
-0.0828299,
0.0518257
],
[
0.525408,
0.0518257,
0.29597
]
] | true
| null | null | null | null | null | 1.062392
| 1.062392
| null |
CO_9966575150591194144614126
|
9966575150591194144614126396419592036644979692453317513684069239350561636721861706864084711124237622849285026738370785970297827850129307736272465698090508
|
9966575150591194144614126396419592036644979692453317513684069239350561636721861706864084711124237622849285026738370785970297827850129307736272465698090508
|
[
[
3.64825,
0,
0
],
[
1.59947,
3.2351,
0
],
[
1.76539,
1.22958,
2.96
]
] |
[
[
0,
0,
0
],
[
1.83771,
1.061,
0.750238
]
] |
[
true,
true,
true
] |
Si2
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_822"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4598006365122098156002447
|
4598006365122098156002447585769889303496722845543390758893501294710316874331637694274888958426346344449536569202957874412746884706284873198174951630057122
| 2025-04-16T21:23:51
|
DS_yg0yzoiwoux8_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -269.145
|
[
[
1.24469,
-0.613948,
0.210993
],
[
-0.935228,
-0.885988,
-0.0621549
],
[
1.24595,
-0.35442,
0.112035
],
[
-0.850285,
-0.686037,
-0.0193071
],
[
-1.36795,
0.978835,
-0.267241
],
[
0.253495,
0.36086,
0.237028
],
[
0.887557,
-0.662356,
-0.0915721
],
[
-0.147674,
0.683085,
-0.0650337
],
[
0.257343,
-0.641035,
-0.274718
],
[
-0.752233,
0.493039,
0.211509
],
[
0.402167,
0.330101,
0.159147
],
[
-0.542787,
1.28722,
0.30047
],
[
-0.853446,
0.647731,
-0.077916
],
[
1.14062,
-0.95366,
-0.338014
],
[
0.396272,
-0.0877831,
0.316045
],
[
-0.58111,
0.173768,
-0.127973
],
[
0.4954,
0.268588,
0.0111952
],
[
-0.567567,
0.473884,
0.242789
],
[
-0.735483,
0.132192,
-0.198293
],
[
0.321511,
0.520232,
-0.372063
],
[
-0.197912,
-0.440323,
0.0190395
],
[
0.44663,
0.790303,
-0.0709881
],
[
0.502584,
-0.870388,
-0.113151
],
[
-0.906013,
1.07604,
-0.10063
],
[
0.590313,
0.315892,
-0.190341
],
[
0.0165714,
0.19257,
0.256758
],
[
-0.346072,
0.348403,
0.112981
],
[
0.352057,
-0.505464,
-0.132997
],
[
-1.03969,
-0.908468,
-0.167605
],
[
0.585064,
-0.737138,
-0.0246444
],
[
-0.230043,
1.07721,
0.297556
],
[
-0.49624,
0.0516206,
0.0618224
],
[
-0.74088,
-1.09292,
-0.153624
],
[
0.857802,
-0.0315878,
-0.185224
],
[
-0.0433295,
-0.146005,
-0.152978
],
[
0.0079722,
0.503951,
0.15178
],
[
0.182672,
0.184445,
0.240773
],
[
-0.908888,
-0.913564,
0.145468
],
[
0.761961,
1.14269,
-0.134831
],
[
-0.277596,
-0.883793,
-0.103157
],
[
-0.540891,
-0.0110896,
-0.288127
],
[
1.02633,
-0.283586,
-0.200341
],
[
-0.0457264,
-0.318081,
0.263971
],
[
-0.252185,
-0.0302054,
-0.0950755
],
[
0.158639,
-0.519362,
0.591586
],
[
-0.562011,
1.01556,
-0.374051
],
[
-0.397374,
-0.32517,
0.468988
],
[
0.835378,
-0.327022,
0.0273999
],
[
0.435454,
-0.285522,
0.289023
],
[
-0.0751378,
-1.5,
-0.38803
],
[
1.32923,
0.262331,
-0.131853
],
[
-1.00417,
0.355303,
0.1516
],
[
0.525413,
0.16105,
-0.0431923
],
[
0.06142,
1.10951,
-0.2057
],
[
0.49975,
-1.52291,
0.0272435
],
[
-0.0453577,
0.432729,
-0.227892
],
[
-0.557497,
-0.0138061,
-0.0173496
],
[
0.0721828,
0.637737,
0.296698
],
[
-0.55673,
0.0461359,
0.147271
],
[
0.665076,
0.498617,
0.0448988
]
] |
[
[
-0.00179743,
-0.0165194,
-0.00312244
],
[
-0.0165194,
-0.0161589,
0.014519
],
[
-0.00312244,
0.014519,
0.0144295
]
] | true
| null | null | null | null | null | 1.70318
| 0.886617
| null |
CO_5512265313140709252970558
|
5512265313140709252970558891363157392028512634669656399732731813036410702824607389629967843449618287521363705318677209560270800172854545738177193150105251
|
1880315559475221343364435400319261326671513884577986342989867860716039214034878709352893569798514538026537698360532691360701097343645792553533345413147451
|
[
[
20.31690006012506,
0,
0
],
[
0,
19.54989644905522,
0
],
[
0,
0,
15.000007948190452
]
] |
[
[
20.172217319726894,
19.504230152790075,
7.302960518862103
],
[
2.2508991992112253,
0.08232814242363877,
7.7772301071056384
],
[
3.2873597607084877,
2.063000380695165,
7.408500719604435
],
[
5.610040599522141,
2.0215498411924977,
7.95606961988489
],
[
0.0995040497344685,
3.802740596223686,
7.639869577489139
],
[
2.285600464513919,
3.989509795096404,
7.981160991459144
],
[
3.3557708265909403,
5.961689569142798,
7.49670044614545
],
[
5.667269243611501,
5.863270441871539,
7.714379776769641
],
[
0.009465643738012265,
7.764810386098884,
7.739070905412712
],
[
2.3273598208975,
7.9115105946730235,
7.6941603978298065
],
[
3.333080912603793,
9.93030952759738,
7.381710855185154
],
[
5.7001297977687475,
9.743719117445192,
7.277460777596641
],
[
0.11343941148570827,
11.564999179675018,
7.175689361815462
],
[
2.1712792995656014,
11.953700079935324,
8.020809421926478
],
[
3.4335703319911777,
13.671999870830396,
7.087239737403707
],
[
5.700879491380966,
13.698899446510001,
7.800580320344739
],
[
20.25268240241502,
15.429100877460295,
7.250819226547798
],
[
2.305240811802042,
15.60810089375002,
7.4825700421536325
],
[
3.495169141283471,
17.627499175226152,
7.533760503545124
],
[
5.671159929973015,
17.497499458501434,
8.228639119401521
],
[
6.7061190725558335,
0.004703362363918951,
7.685590729384444
],
[
8.97476914734959,
19.442411920977133,
7.9170002210692685
],
[
10.154500424690843,
1.9244208370750582,
7.537840137077197
],
[
12.552800765528282,
1.9292298473192895,
7.602919231349789
],
[
6.69347992902843,
3.8765498624521144,
7.351769839566548
],
[
8.995661015681417,
3.8661801166614262,
7.4280496408422865
],
[
10.16270032555511,
5.791230777638348,
6.975949853944361
],
[
12.384599181620512,
5.939590876947399,
7.479829292335522
],
[
6.89138075744409,
7.86131972476449,
7.485560689842483
],
[
9.109829803879283,
7.814529903926022,
7.458789110633257
],
[
10.185599503612874,
9.681289346940439,
6.819239508710598
],
[
12.400100976366387,
9.723030418113966,
7.410849353251385
],
[
6.862569361468826,
11.837499601731446,
7.230660798308142
],
[
9.043799878683878,
11.586900797939833,
7.668339649543393
],
[
10.15519932605291,
13.619399416574733,
7.484800837780235
],
[
12.425600717631848,
13.632199063612612,
7.600119562521505
],
[
6.83997087353195,
15.6528001055723,
7.4291691020356
],
[
9.122410028396514,
15.614500717268958,
7.937239916909166
],
[
10.159100170864455,
17.509900894298134,
7.505580963161731
],
[
12.449599039982871,
17.713600165990954,
7.911719858743642
],
[
13.652499710152687,
19.53407974235841,
7.27440917920761
],
[
15.83779970244978,
0.1246198015887951,
7.723000237465152
],
[
17.012699620956738,
2.033760298128633,
7.05872090478931
],
[
19.171900523436594,
1.9057191305697128,
7.8897410362586005
],
[
13.577300767960146,
3.983020577217199,
6.965870639824533
],
[
15.86639980266442,
3.9188293314772347,
7.6343291588427435
],
[
16.87610097509249,
6.042439088431764,
7.194600332391427
],
[
19.07550089603131,
5.8139105331754655,
7.799879387292666
],
[
13.539200485277394,
7.85573054555795,
6.884450662833582
],
[
15.667800072886692,
8.021790728199383,
7.856520872970289
],
[
16.833299361735826,
9.794919737286715,
7.1815507874828075
],
[
19.21479965791355,
9.678770051332984,
7.509969413574718
],
[
13.48640092540114,
11.685399161121326,
7.140939335952624
],
[
15.72559962186774,
11.696100072382995,
7.6646399420424425
],
[
16.828100267010438,
13.760400734682007,
7.25891957460177
],
[
19.11849958331856,
13.448899991270164,
7.62790089166372
],
[
13.503099385560558,
15.690599698134164,
7.406139895817448
],
[
15.754100169272085,
15.703700035292933,
7.36043093406218
],
[
16.919800595431816,
17.67980097105093,
7.111900390696687
],
[
19.10560038347039,
17.41310102396167,
7.585680341648773
]
] |
[
true,
true,
true
] |
Si60
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 60
| 1
| 0
|
[
0,
0,
0
] |
[
"Silicene_Fan_2021_308"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4605003341423919456703516
|
4605003341423919456703516324541067078745995251065917855744328379011300124199830430767373911518758504925228626280374758615393835170694032101304175372582853
| 2025-04-16T18:34:37
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -275.216
|
[
[
-0.727917,
-0.868099,
0.410466
],
[
-1.3513,
-0.581881,
-0.385159
],
[
0.214734,
0.943272,
-0.714117
],
[
0.983661,
-1.15542,
-1.3934
],
[
1.82426,
1.49225,
0.414934
],
[
1.01878,
-0.678913,
0.00739558
],
[
-0.391721,
-0.306465,
-0.011447
],
[
1.25599,
-0.746094,
-0.677217
],
[
-1.40125,
-0.226813,
0.00234067
],
[
-0.265076,
0.719421,
0.0254086
],
[
-0.366111,
1.18922,
0.741104
],
[
0.885289,
-0.978365,
-0.574147
],
[
0.098385,
0.571178,
0.5306
],
[
0.321558,
0.217512,
-0.657164
],
[
0.249866,
-1.19393,
-1.40925
],
[
0.404674,
1.16362,
-1.31051
],
[
1.31786,
0.602306,
0.346481
],
[
0.0165995,
0.262775,
-0.0708057
],
[
-0.928394,
-0.89683,
-0.497234
],
[
1.3183,
-0.290803,
0.410874
],
[
-0.487063,
1.88206,
0.321723
],
[
0.041011,
-0.505741,
-0.514828
],
[
0.842232,
-0.234257,
-0.838574
],
[
0.62879,
0.853713,
1.23695
],
[
1.08708,
0.748386,
-1.60739
],
[
0.972537,
0.208185,
0.417417
],
[
-2.04879,
0.134425,
-0.0453954
],
[
0.315284,
1.09323,
-0.0415089
],
[
1.02621,
0.588087,
-0.743248
],
[
-0.0674362,
-1.09714,
-0.0808595
],
[
1.52725,
-0.833785,
0.343551
],
[
-1.02043,
0.968902,
0.753247
],
[
-0.837787,
-2.1389,
-0.218685
],
[
0.296681,
1.3782,
-0.96662
],
[
-0.447233,
-1.13327,
-0.307462
],
[
0.274699,
-0.000165723,
0.020056
],
[
-0.0186469,
0.700603,
0.413218
],
[
-0.293649,
-0.0666519,
1.05513
],
[
-0.532049,
-0.389891,
0.208122
],
[
-0.950683,
-1.23411,
0.0321903
],
[
-2.13784,
0.153571,
1.55146
],
[
0.707702,
-1.42756,
-0.775115
],
[
-0.497905,
1.03773,
-0.456152
],
[
-0.532701,
-0.0246757,
0.0994296
],
[
-1.17191,
-0.380476,
0.84735
],
[
-0.546258,
1.20659,
0.0899456
],
[
-0.598598,
0.0200072,
-1.02137
],
[
-0.562875,
1.17859,
-0.232005
],
[
-1.30179,
0.204082,
0.0203884
],
[
0.64663,
0.557208,
0.559559
],
[
0.0499356,
-1.61366,
0.800997
],
[
-0.632138,
0.768317,
1.23546
],
[
-0.202064,
0.17874,
0.39336
],
[
-0.0932712,
0.820926,
0.541458
],
[
1.2269,
-0.546472,
0.499215
],
[
0.488051,
0.204836,
0.0177637
],
[
-0.000627875,
1.0151,
0.346569
],
[
0.474988,
-2.05702,
0.161567
],
[
0.83755,
-0.164478,
-0.791321
],
[
1.06904,
0.437545,
-0.189881
],
[
-0.85641,
-0.258708,
0.407208
],
[
-1.44153,
-0.368157,
1.16065
],
[
0.20926,
-1.71838,
0.537123
],
[
0.0796704,
0.616525,
-0.42986
]
] |
[
[
0.126624,
0.113752,
0.0753217
],
[
0.113752,
0.126505,
0.094264
],
[
0.0753217,
0.094264,
0.129757
]
] | true
| null | null | null | null | null | 2.645935
| 1.338553
| null |
CO_4855470060845322138127223
|
4855470060845322138127223758497741155544433178678852847248342388523724480021791577745400789573107890475887669076437107751648961331398139608642657112691273
|
9394550509888217997376718884594077769628348919540947639851200612936759036182830279010737095720187795301098929761891973109602059630382136833669116253332839
|
[
[
11.106,
0,
0
],
[
0,
11.106,
0
],
[
0,
0,
11.106
]
] |
[
[
-0.409652,
-3.19904,
-4.66335
],
[
0.2159,
4.76834,
1.63489
],
[
-1.14013,
-5.54392,
-3.58929
],
[
4.89564,
4.29027,
0.940634
],
[
1.04794,
2.76625,
0.494009
],
[
3.82607,
-3.07951,
0.600084
],
[
1.43082,
0.374476,
3.34114
],
[
4.4604,
2.60646,
4.71708
],
[
-0.552032,
2.4267,
-2.99476
],
[
2.32177,
-0.492679,
-3.95817
],
[
4.20265,
-5.0244,
2.05676
],
[
1.77777,
-2.6786,
-4.35402
],
[
-1.45805,
-1.39504,
-1.07053
],
[
4.6311,
-0.781265,
-4.27131
],
[
-5.39259,
-1.76019,
-2.40964
],
[
-1.44956,
-1.56712,
-3.32178
],
[
0.676909,
5.29606,
-2.13967
],
[
1.38586,
2.89377,
-1.8056
],
[
-4.0928,
-4.79648,
-0.609043
],
[
-1.26478,
0.571513,
-4.44851
],
[
-0.628137,
-3.11527,
4.06984
],
[
-0.821422,
4.42614,
5.41216
],
[
-2.81407,
-2.4104,
3.48439
],
[
-5.28362,
1.1718,
-5.07185
],
[
5.40918,
-0.508632,
3.16109
],
[
2.32272,
-5.38363,
3.63423
],
[
-3.42249,
-2.50982,
-3.82967
],
[
3.6605,
1.05848,
2.94638
],
[
1.7524,
0.381671,
-1.801
],
[
-3.09654,
-4.47274,
-2.74576
],
[
-4.38425,
-3.24805,
4.99877
],
[
4.02032,
4.8754,
-3.75357
],
[
-4.37163,
3.1987,
-3.17975
],
[
-2.76503,
2.39719,
-1.59712
],
[
1.00616,
0.854696,
-5.45887
],
[
-2.23509,
3.89494,
1.8622
],
[
4.71873,
-3.84817,
-1.54426
],
[
-3.61727,
-3.34943,
1.2861
],
[
1.56262,
-2.60925,
0.873374
],
[
3.54395,
2.46014,
0.924981
],
[
4.91111,
-2.03454,
4.71679
],
[
-2.34152,
1.58489,
1.55986
],
[
-2.99748,
0.887328,
5.16437
],
[
-4.7091,
-4.89775,
3.19753
],
[
-5.32446,
-1.70261,
1.09522
],
[
1.05576,
3.05223,
-5.00518
],
[
1.34308,
-1.99499,
3.25802
],
[
0.209915,
-4.70848,
-0.0245174
],
[
3.02551,
4.18789,
5.39425
],
[
2.75742,
-3.22333,
4.577
],
[
0.00219539,
1.06061,
1.41507
],
[
-2.55101,
3.12997,
4.15344
],
[
-2.94206,
0.385214,
-0.527644
],
[
3.94611,
0.981563,
-0.986059
],
[
-2.05518,
-3.56087,
-0.514888
],
[
-5.21335,
-0.280287,
-0.685362
],
[
-3.88831,
3.91986,
0.0555281
],
[
-0.0481022,
-5.19004,
3.67923
],
[
-4.76771,
4.24579,
4.70187
],
[
-4.87889,
5.21369,
-4.22746
],
[
0.619104,
-0.681687,
-0.145471
],
[
-2.95476,
-0.103568,
3.0372
],
[
2.71405,
-4.27763,
-2.92211
],
[
4.45317,
2.8831,
-2.2785
]
] |
[
true,
true,
true
] |
Si64
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 64
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_15"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4596108861854876529450027
|
4596108861854876529450027431874730553501993028859281187236593233178552725841157661709221273590341024875118394037080445671098782387981417876419671503777179
| 2025-04-16T20:32:45
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -534.54336
|
[
[
-0.405935,
-0.0282341,
-0.0212803
],
[
0.0404564,
0.378437,
-0.123183
],
[
-0.130587,
0.0376593,
0.314969
],
[
-0.120939,
0.0311981,
0.267359
],
[
-0.156956,
0.499816,
-0.0790789
],
[
-0.0704958,
-0.00868314,
-0.0672941
],
[
-0.173991,
-0.238362,
-0.293586
],
[
-0.163896,
-0.608796,
0.155443
],
[
-0.03415,
-0.435046,
-0.160643
],
[
-0.10845,
0.279908,
0.0097731
],
[
0.367854,
0.0444855,
-0.145133
],
[
-0.528527,
0.335518,
-0.102437
],
[
-0.37128,
-0.556615,
0.857371
],
[
0.23553,
0.306503,
0.0345454
],
[
0.461821,
-0.0324679,
0.399242
],
[
0.304628,
0.606646,
-0.299066
],
[
0.282178,
0.229328,
0.177737
],
[
0.0192068,
0.386491,
-0.235302
],
[
-0.307618,
-0.260683,
-0.185074
],
[
-0.0870889,
-0.264722,
-0.225438
],
[
0.0403132,
-0.187073,
-0.227464
],
[
-0.437695,
0.189676,
0.0139642
],
[
0.0635728,
-0.132793,
-0.196989
],
[
0.758567,
-0.0801084,
0.436996
],
[
0.00407172,
0.219819,
0.157101
],
[
0.0149213,
-0.0329717,
-0.135524
],
[
-0.196054,
-0.220128,
-0.0605767
],
[
0.359488,
-0.254116,
0.211039
],
[
-0.757406,
-0.476936,
-0.245494
],
[
-0.410372,
-0.0830504,
0.0860891
],
[
0.597369,
0.199321,
-0.0255329
],
[
-0.246582,
0.399281,
-0.20647
],
[
0.324668,
-0.283351,
-0.0496954
],
[
-0.0206742,
-0.512537,
-0.19369
],
[
-0.402205,
-0.171446,
0.22885
],
[
0.267066,
0.394442,
-0.0092309
],
[
0.231583,
0.149607,
0.0683042
],
[
0.113347,
0.162106,
-0.0674438
],
[
0.369258,
0.0712862,
-0.381534
],
[
0.127452,
-0.432732,
-0.0310568
],
[
0.0397273,
0.364247,
0.11455
],
[
-0.138623,
-0.403264,
-0.141803
],
[
0.0461304,
-0.24553,
-0.178134
],
[
-0.309491,
-0.356179,
-0.347324
],
[
0.267007,
-0.383989,
0.189263
],
[
0.176135,
-0.0486867,
-0.0687172
],
[
0.0417934,
0.389279,
-0.201378
],
[
-0.234255,
-0.0651489,
-0.119722
],
[
0.28644,
0.0208866,
-0.0141276
],
[
-0.651138,
-0.0533852,
0.0101369
],
[
0.0988908,
0.480663,
0.00802163
],
[
-0.11256,
-0.288215,
0.171132
],
[
-0.0449846,
0.140886,
-0.330398
],
[
-0.138227,
-0.171303,
-0.264365
],
[
-0.121892,
0.271755,
0.268091
],
[
0.269326,
0.195073,
0.261311
],
[
-0.0817663,
0.479787,
-0.0594317
],
[
-0.367713,
0.26016,
-0.065958
],
[
0.129293,
-0.377855,
0.321093
],
[
-0.193384,
-0.657889,
-0.0405648
],
[
0.0897321,
-0.121402,
-0.164723
],
[
-0.0426691,
0.107663,
-0.0888824
],
[
-0.0392238,
-0.295041,
-0.00525024
],
[
0.382328,
0.0722014,
-0.327985
],
[
0.139098,
-0.0103057,
0.112815
],
[
0.27187,
-0.203842,
-0.11305
],
[
0.144689,
0.157514,
0.287759
],
[
-0.0891872,
0.0895676,
-0.0175237
],
[
-0.222623,
0.309849,
-0.0561476
],
[
0.113047,
-0.260708,
0.181511
],
[
-0.89457,
-0.190185,
-0.114804
],
[
-0.0951162,
0.21866,
0.0123288
],
[
0.212357,
0.207491,
-0.129683
],
[
-0.114892,
0.123229,
0.0946542
],
[
-0.433815,
-0.0740588,
0.202081
],
[
-0.313456,
-0.104847,
0.193459
],
[
0.113019,
0.370396,
0.0699214
],
[
0.297477,
-0.164838,
0.070688
],
[
-0.0516896,
-0.245202,
0.238998
],
[
0.170814,
-0.361671,
0.433237
],
[
-0.0638929,
0.160734,
0.162154
],
[
0.598021,
0.0135661,
-0.0200749
],
[
0.183124,
-0.0857109,
-0.037551
],
[
0.185063,
-0.196981,
-0.161909
],
[
-0.152465,
-0.0458488,
0.0944889
],
[
0.182666,
-0.185841,
-0.164478
],
[
-0.0468967,
0.121553,
0.0641392
],
[
-0.551476,
-0.161201,
-0.162138
],
[
0.627495,
-0.324045,
0.0973228
],
[
0.547375,
-0.223547,
-0.206523
],
[
0.270726,
0.22807,
-0.208041
],
[
0.140839,
0.291986,
-0.0855697
],
[
0.111844,
0.167923,
-0.100149
],
[
-0.59277,
-0.521662,
0.0601628
],
[
-0.401763,
0.187628,
-0.363134
],
[
0.396479,
0.168765,
0.303119
],
[
-0.408645,
-0.0783791,
-0.140579
],
[
0.309508,
0.0702826,
0.508894
],
[
-0.437777,
-0.0273768,
0.291108
],
[
-0.0409304,
-0.290767,
0.0138091
],
[
0.330517,
-0.201334,
-0.246507
],
[
0.109445,
-0.0583606,
0.119467
],
[
0.07603,
-0.166982,
-0.0613266
],
[
-0.458937,
-0.0358135,
-0.261211
],
[
-0.108704,
0.459713,
-0.174721
],
[
0.174509,
0.700144,
0.220246
],
[
0.0327447,
0.303891,
-0.307181
],
[
0.101268,
-0.40191,
0.216386
],
[
0.294596,
0.183572,
0.420318
],
[
0.430038,
0.131536,
0.186455
],
[
-0.393793,
0.00692217,
0.174426
],
[
0.0232388,
0.118186,
0.0787242
],
[
0.0806288,
-0.425239,
0.0289194
],
[
0.437357,
0.0192069,
0.13245
],
[
-0.113318,
-0.228892,
-0.0064061
],
[
0.364897,
0.309353,
-0.0173641
],
[
-0.594263,
-0.451884,
0.306244
],
[
0.232195,
0.210556,
-0.448646
],
[
-0.25656,
-0.126673,
0.0496489
],
[
-0.436334,
0.557588,
-0.0697294
],
[
-0.444626,
0.479962,
-0.43437
],
[
0.147269,
0.122478,
0.281661
],
[
0.0340761,
-0.451373,
-0.044523
],
[
0.221845,
-0.20174,
0.136557
],
[
-0.166333,
0.284043,
-0.106757
],
[
0.38948,
0.371042,
0.246576
],
[
0.332285,
-0.0341659,
-0.224234
],
[
-0.146441,
0.460508,
-0.181701
]
] |
[
[
0.298599,
0.621051,
0.248226
],
[
0.621051,
0.18529,
0.185882
],
[
0.248226,
0.185882,
0.430362
]
] | true
| null | null | null | null | null | 1.087545
| 0.435295
| null |
CO_8314411929949645250407165
|
8314411929949645250407165452253282440115673282926470716549887970408441846897403147187123472279626413381561001814298486350679173863985291656806653537975167
|
1499529576382515713710974758489470724483618376927497820106577437449181047218013181117743917849826262224527982616351887726938686164736085243250895396971835
|
[
[
9.217652,
-9.231417,
-4.989866
],
[
-9.217282,
9.231294,
-4.988961
],
[
9.217244,
9.231379,
4.989185
]
] |
[
[
1.19783364,
0.0054475,
1.0312127
],
[
-1.22275259,
-0.03889117,
-0.91653052
],
[
3.51426155,
2.29336929,
2.1398824
],
[
1.18377233,
2.27027291,
0.28669048
],
[
5.77930246,
4.58995315,
3.48932324
],
[
3.41210328,
4.60685516,
1.54920261
],
[
8.09821956,
6.94379877,
4.8299365
],
[
5.80252132,
6.95677691,
2.85769633
],
[
-1.1440278,
2.31824619,
-0.26285175
],
[
-3.44590249,
2.26527598,
-2.21079404
],
[
1.06713355,
4.55927414,
0.93740694
],
[
-1.13833005,
4.58981148,
-0.92285395
],
[
3.54691066,
6.93770036,
2.10604445
],
[
1.12143317,
6.86328803,
0.32228311
],
[
5.68192354,
9.22784941,
3.38832752
],
[
3.38700283,
9.17793648,
1.58025323
],
[
-3.48329604,
4.59276152,
-1.63822923
],
[
-5.76991482,
4.54099407,
-3.36554021
],
[
-1.14892939,
6.94042175,
-0.32718387
],
[
-3.43189566,
6.97273245,
-2.12391666
],
[
1.09789308,
9.23442862,
0.90232708
],
[
-1.0833857,
9.24378982,
-0.90961748
],
[
3.44934027,
11.48607355,
2.20227918
],
[
1.09657643,
11.52546277,
0.2387779
],
[
-5.74010173,
6.88515975,
-2.85397325
],
[
-8.03402008,
6.92018506,
-4.60366542
],
[
-3.388256,
9.30157395,
-1.6223891
],
[
-5.71457798,
9.24018569,
-3.49911171
],
[
-1.14022767,
11.59787997,
-0.3490362
],
[
-3.38340918,
11.58512248,
-2.20410723
],
[
1.12927704,
13.8016881,
0.93646901
],
[
-1.12629297,
13.86802476,
-0.91626557
],
[
3.45011662,
-2.28130511,
-0.3215482
],
[
1.17540906,
-2.24856974,
-2.11517788
],
[
5.8522377,
0.09105597,
0.82130183
],
[
3.44743614,
-0.01672806,
-0.9930408
],
[
8.07598771,
2.36965619,
2.08338932
],
[
5.7705858,
2.38031036,
0.29807287
],
[
10.37286399,
4.64853486,
3.47956959
],
[
8.03619324,
4.71249804,
1.53045749
],
[
1.10881262,
-0.0032977,
-1.4835483
],
[
-1.12200654,
0.06131199,
-3.39018445
],
[
3.47916984,
2.33073513,
-0.32431233
],
[
1.17219279,
2.31128559,
-2.13627755
],
[
5.70835735,
4.69136521,
0.95472998
],
[
3.40931039,
4.63251531,
-0.93807449
],
[
8.09346464,
6.93488717,
2.30978382
],
[
5.82031211,
6.95235175,
0.34195351
],
[
-1.15845181,
2.36033771,
-2.78604201
],
[
-3.41963409,
2.29449058,
-4.66253258
],
[
1.12273429,
4.58501689,
-1.57945454
],
[
-1.1839005,
4.69450094,
-3.4311489
],
[
3.46172808,
6.90428155,
-0.26622433
],
[
1.12896257,
6.94525969,
-2.13427885
],
[
5.76381927,
9.21355663,
0.93810818
],
[
3.42156969,
9.19911889,
-0.94543879
],
[
-3.47096365,
4.59963607,
-4.10964576
],
[
-5.70688594,
4.60159469,
-5.85397187
],
[
-1.16563798,
7.00429876,
-2.88789417
],
[
-3.42833686,
7.02151678,
-4.63595617
],
[
1.15494968,
9.27824648,
-1.60222037
],
[
-1.11584002,
9.28379543,
-3.40602394
],
[
3.45867792,
11.53752589,
-0.29660343
],
[
1.13098288,
11.58376559,
-2.18880683
],
[
5.74835595,
-4.59606505,
-1.62330935
],
[
3.3955383,
-4.58677663,
-3.37660201
],
[
8.07108393,
-2.32523814,
-0.38774933
],
[
5.75025171,
-2.29885366,
-2.16610978
],
[
10.3685825,
-0.02630137,
0.87984899
],
[
8.07095241,
0.03193979,
-0.94897985
],
[
12.74966325,
2.32392505,
2.18883701
],
[
10.37900584,
2.27749146,
0.29773673
],
[
3.43842947,
-2.2956814,
-2.82238169
],
[
1.22864173,
-2.31682989,
-4.64854041
],
[
5.80982863,
0.04112994,
-1.67291
],
[
3.51441919,
0.02809624,
-3.477606
],
[
8.06456738,
2.32973697,
-0.40255109
],
[
5.74370859,
2.36552782,
-2.21059344
],
[
10.34643211,
4.61715342,
0.89399624
],
[
8.06676037,
4.68480958,
-1.00997371
],
[
1.18499597,
-0.00544285,
-4.00033604
],
[
-1.20048251,
-0.0113326,
-5.90935726
],
[
3.42605929,
2.33594787,
-2.82099286
],
[
1.08699666,
2.32474185,
-4.64289072
],
[
5.74657277,
4.64580561,
-1.5254296
],
[
3.41050004,
4.65049479,
-3.44121816
],
[
8.13476011,
6.928431,
-0.21101917
],
[
5.76700654,
6.95554331,
-2.11539549
],
[
-1.20662052,
2.31488847,
-5.3145059
],
[
-3.46372132,
2.3194493,
-7.14511811
],
[
1.09136678,
4.62013017,
-4.05283994
],
[
-1.16915215,
4.57739839,
-5.92224528
],
[
3.43340272,
6.90976212,
-2.74851132
],
[
1.19422498,
6.9495113,
-4.6982011
],
[
5.76135656,
9.23794341,
-1.5046035
],
[
3.39323508,
9.20951977,
-3.4274014
],
[
8.10790433,
-6.94473923,
-2.77692752
],
[
5.74192351,
-6.99452491,
-4.75803204
],
[
10.38026158,
-4.64379126,
-1.61387642
],
[
8.00070632,
-4.61689937,
-3.42789403
],
[
12.67703861,
-2.34223193,
-0.27696511
],
[
10.40538779,
-2.34573146,
-2.22374539
],
[
14.93219299,
-0.03068532,
0.96939998
],
[
12.6745586,
-0.05245259,
-0.8872872
],
[
5.715984,
-4.71337035,
-4.09533445
],
[
3.46497451,
-4.70948295,
-5.88725399
],
[
8.06262848,
-2.36100223,
-2.78944854
],
[
5.74706307,
-2.3154455,
-4.66725295
],
[
10.34347627,
-0.05362047,
-1.66127867
],
[
7.99350746,
-0.05163425,
-3.43158043
],
[
12.68828535,
2.24708027,
-0.32218877
],
[
10.37741129,
2.27898397,
-2.19007956
],
[
3.47740336,
-2.28121977,
-5.37701255
],
[
1.10995028,
-2.32067337,
-7.17824355
],
[
5.77104151,
0.00867897,
-4.15443368
],
[
3.48005707,
0.01331383,
-5.97692187
],
[
8.13344059,
2.30843705,
-2.8991167
],
[
5.71799979,
2.2887207,
-4.65615944
],
[
10.42324965,
4.6165505,
-1.57389026
],
[
8.10919496,
4.58461976,
-3.42191885
],
[
1.1800345,
-0.07889866,
-6.41518295
],
[
-1.16997064,
-0.02774038,
-8.45157453
],
[
3.41129274,
2.35120441,
-5.30230729
],
[
1.17845401,
2.25955569,
-7.17456321
],
[
5.77603057,
4.5422367,
-3.97412632
],
[
3.42534229,
4.59007204,
-5.98196849
],
[
8.01381808,
6.91843997,
-2.6992004
],
[
5.77212266,
6.82458456,
-4.60577819
]
] |
[
true,
true,
true
] |
Si128
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 128
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_699"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4600926827671811494081304
|
4600926827671811494081304542199579876086039613289693578126158379018351883534933261696316591563021930339959724594652213469504521625721758644056688655536287
| 2025-04-16T17:07:30
|
DS_yg0yzoiwoux8_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -271.185
|
[
[
0.339177,
-0.780615,
-0.0650334
],
[
-0.457907,
-0.481514,
0.0324669
],
[
0.305663,
0.3561,
-0.131449
],
[
-0.143876,
0.00177498,
0.0416756
],
[
0.0670151,
-0.839254,
0.0111623
],
[
-0.388042,
-0.0347502,
-0.00841168
],
[
-0.134876,
-0.317945,
-0.105651
],
[
0.593074,
-0.118644,
0.140575
],
[
-0.0578761,
-0.565914,
-0.132573
],
[
-0.0315969,
0.364566,
0.131783
],
[
-0.273189,
-0.0804899,
0.0164739
],
[
0.260138,
0.808921,
0.191029
],
[
-0.325306,
0.587097,
-0.0340432
],
[
0.522408,
-0.0229951,
0.100227
],
[
-0.184912,
0.274695,
-0.0625519
],
[
-0.0256603,
-0.40559,
-0.00690808
],
[
0.643492,
0.17892,
-0.0121415
],
[
-0.465767,
-0.543269,
0.0104042
],
[
0.772696,
0.685059,
-0.00350576
],
[
-0.632065,
0.0802923,
-0.0156049
],
[
-0.141839,
-0.25898,
-0.155292
],
[
0.147648,
0.538082,
0.153596
],
[
-0.383822,
-0.310088,
-0.0696229
],
[
0.0531425,
0.00225429,
0.17299
],
[
-0.156236,
0.454938,
-0.172364
],
[
0.435117,
0.151695,
0.0730728
],
[
-0.281384,
-0.121713,
-0.0818861
],
[
-0.223257,
0.156527,
0.0684937
],
[
0.349336,
-0.163936,
-0.0858814
],
[
-0.229515,
0.194085,
0.110738
],
[
-0.533151,
0.458967,
-0.00188668
],
[
0.19896,
0.183409,
0.183887
],
[
-0.612883,
-0.225507,
-0.0890888
],
[
0.402773,
-0.964274,
0.0614443
],
[
0.255571,
0.763037,
-0.117962
],
[
-0.184773,
-0.130813,
0.0134123
],
[
0.0468879,
0.0823008,
-0.12813
],
[
0.258128,
-0.0403804,
-0.0662202
],
[
-0.0922759,
-0.508086,
-0.0603337
],
[
0.0339071,
-0.510946,
0.181007
],
[
-0.0200333,
0.229747,
-0.105341
],
[
0.159929,
-0.803135,
0.0991819
],
[
-0.0569562,
0.158027,
-0.188596
],
[
0.617111,
0.958527,
0.153199
],
[
0.738318,
0.177266,
-0.090242
],
[
-0.440771,
-0.168998,
0.0262123
],
[
0.112414,
-0.131727,
-0.124239
],
[
-0.0440113,
0.466806,
0.0328802
],
[
-0.581933,
-0.256975,
-0.168047
],
[
0.490094,
0.226627,
0.163564
],
[
0.425689,
-0.153989,
0.00347269
],
[
-0.675853,
0.315199,
0.0495649
],
[
-0.133769,
0.0208147,
-0.0148332
],
[
-0.422837,
-0.651757,
0.190551
],
[
-0.627673,
0.989711,
-0.159506
],
[
0.629229,
-0.655624,
0.129581
],
[
-0.303358,
0.061352,
-0.113552
],
[
0.611371,
-0.463616,
-0.0291335
],
[
-0.128503,
0.661476,
0.0110215
],
[
-0.0733825,
0.12325,
0.0463635
]
] |
[
[
-0.679495,
0.129851,
-0.161897
],
[
0.129851,
-0.151233,
0.026995
],
[
-0.161897,
0.026995,
-0.137555
]
] | true
| null | null | null | null | null | 1.182769
| 0.540593
| null |
CO_3679496064431896077219915
|
3679496064431896077219915482390936767711653848556158745558805016435721429985125611587850430561330673063452013972995074249501971884864938739952238077818472
|
12688158506438826736545285111557605631464336197042227514439287418815422875589042297151627647247297058634971548918462059289628410267414220614689617772819658
|
[
[
20.3169,
0,
0
],
[
0,
19.5499,
0
],
[
0,
0,
15
]
] |
[
[
20.2963,
0.096426,
7.35502
],
[
2.24853,
0.00350263,
7.84851
],
[
3.36168,
1.92012,
7.47703
],
[
5.61539,
1.91762,
7.91333
],
[
20.3049,
3.95075,
7.38528
],
[
2.27249,
3.91635,
7.78542
],
[
3.35511,
5.85343,
7.22802
],
[
5.57902,
5.82096,
7.55984
],
[
0.0303352,
7.83488,
7.35295
],
[
2.29489,
7.81894,
7.55033
],
[
3.41254,
9.7833,
7.15756
],
[
5.6558,
9.67415,
7.50001
],
[
20.3105,
11.699,
7.24416
],
[
2.21984,
11.6978,
7.6349
],
[
3.41064,
13.6459,
7.40637
],
[
5.65762,
13.6813,
7.86267
],
[
20.2686,
15.6645,
7.29753
],
[
2.23651,
15.6104,
7.77487
],
[
3.33628,
17.5374,
7.47012
],
[
5.66573,
17.5625,
7.86614
],
[
6.76239,
19.5446,
7.54189
],
[
9.02503,
19.5266,
7.66176
],
[
10.1436,
1.97364,
7.34926
],
[
12.3963,
1.92576,
7.5373
],
[
6.73004,
3.824,
7.41202
],
[
8.9835,
3.90773,
7.67613
],
[
10.2274,
5.82178,
7.30001
],
[
12.4802,
5.88483,
7.65341
],
[
6.77187,
7.73557,
7.1863
],
[
9.06563,
7.75915,
7.51089
],
[
10.1948,
9.73773,
7.2583
],
[
12.4447,
9.78594,
7.52056
],
[
6.79444,
11.7254,
7.37903
],
[
9.02156,
11.7309,
7.71024
],
[
10.1674,
13.6341,
7.43122
],
[
12.4567,
13.699,
7.6967
],
[
6.79935,
15.6196,
7.50991
],
[
9.05955,
15.6302,
7.83308
],
[
10.1502,
17.6088,
7.315
],
[
12.4109,
17.6792,
7.55134
],
[
13.5636,
0.0156257,
7.12399
],
[
15.7959,
0.0600629,
7.53029
],
[
16.8762,
2.0167,
7.24843
],
[
19.0825,
1.95072,
7.6879
],
[
13.4848,
3.89401,
7.30236
],
[
15.7835,
3.97641,
7.64487
],
[
16.9403,
5.91828,
7.36585
],
[
19.1967,
5.87253,
7.76719
],
[
13.6067,
7.85137,
7.25495
],
[
15.798,
7.85543,
7.67849
],
[
16.9412,
9.80466,
7.30762
],
[
19.2358,
9.75394,
7.70274
],
[
13.5994,
11.7604,
7.25295
],
[
15.8645,
11.7926,
7.59289
],
[
16.9728,
13.6988,
7.30938
],
[
19.175,
13.7201,
7.64934
],
[
13.5249,
15.6805,
7.28249
],
[
15.7455,
15.6731,
7.69788
],
[
16.9253,
17.5676,
7.23944
],
[
19.1809,
17.641,
7.65654
]
] |
[
true,
true,
true
] |
Si60
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 60
| 1
| 0
|
[
0,
0,
0
] |
[
"Silicene_Fan_2021_144"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4603321770835078575083577
|
4603321770835078575083577872208954730368040097511082037401202338124224974288464781882363161605124428433885902451585293286898245221095774770003003248825740
| 2025-04-16T16:01:29
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -73.27248
|
[
[
-0.335052,
-0.557268,
-0.419284
],
[
-0.55444,
0.558412,
0.501887
],
[
-0.152824,
-0.210489,
0.213113
],
[
0.444486,
-0.20055,
0.123634
],
[
0.491438,
-0.180316,
-0.403355
],
[
-0.601692,
0.0841803,
0.474162
],
[
-0.0636868,
0.308131,
-0.206809
],
[
0.599668,
-0.101185,
-0.17673
],
[
-0.0346161,
0.0804365,
-0.320803
],
[
0.46118,
0.351304,
0.486323
],
[
0.0831093,
0.0770132,
-0.565514
],
[
-0.246241,
0.178412,
0.237749
],
[
0.496476,
-0.138188,
-0.242015
],
[
-0.0590055,
-0.0582848,
0.120728
],
[
0.533071,
-0.154883,
0.100695
],
[
-1.06187,
-0.0367171,
0.0762317
]
] |
[
[
1.58286,
1.76682,
1.62017
],
[
1.76682,
1.71752,
1.55045
],
[
1.62017,
1.55045,
1.60536
]
] | true
| null | null | null | null | null | 1.065236
| 0.586559
| null |
CO_1222960321237738486595731
|
12229603212377384865957318830267772837948177045557734298665034614443120146730281814627015549298721924394121709207676001296390349325875136546251898936350678
|
5970050180547186369452373614481677011219608612980648261050508471518026642729975061695761408229207291511203682422760954886529454476099056044623862029545328
|
[
[
5.31252,
5.3126,
0.000059
],
[
-0.000093,
5.31275,
5.31262
],
[
5.31256,
0.000022,
5.3125
]
] |
[
[
0.073319,
-0.00270507,
-0.00248669
],
[
1.34527,
1.33594,
1.30981
],
[
2.61648,
0.0717014,
2.7105
],
[
3.99607,
1.33706,
4.01896
],
[
-0.0575769,
2.69948,
2.63929
],
[
1.38918,
3.93963,
3.93732
],
[
2.67339,
2.63863,
5.33979
],
[
3.87378,
4.04709,
6.6845
],
[
2.64288,
2.64073,
-0.0300768
],
[
4.00582,
3.92204,
1.25827
],
[
5.33159,
2.62948,
2.68202
],
[
6.6091,
4.00551,
4.00231
],
[
2.69032,
5.26114,
2.63388
],
[
3.97654,
6.6429,
3.94449
],
[
5.24281,
5.34503,
5.34425
],
[
6.71605,
6.61329,
6.65316
]
] |
[
true,
true,
true
] |
Si16
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_940"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4591374473738999173608028
|
4591374473738999173608028829391425825268450155078380822158738453580591702649802170440057487860612602063101040757918213185546814903659179343716784262238253
| 2025-04-16T15:43:22
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -8.06846
|
[
[
0.135869,
0.122334,
-0.511437
],
[
-0.135871,
-0.122339,
0.511434
]
] |
[
[
0.0261754,
0.484584,
0.325226
],
[
0.484584,
0.66654,
-0.165049
],
[
0.325226,
-0.165049,
0.0583583
]
] | true
| null | null | null | null | null | 0.543133
| 0.543133
| null |
CO_1313184506457131364222755
|
13131845064571313642227553886693446711468119577417665376957615292111484251868947404404045812968300534697539939841001860986706583336423945456943662429928938
|
13131845064571313642227553886693446711468119577417665376957615292111484251868947404404045812968300534697539939841001860986706583336423945456943662429928938
|
[
[
3.03605,
0.0224091,
-0.00584077
],
[
0.120759,
2.92685,
0.0354865
],
[
-0.0151674,
-0.0555388,
3.15538
]
] |
[
[
0.0496718,
-0.0138253,
0.0647675
],
[
1.69606,
1.52034,
1.52035
]
] |
[
true,
true,
true
] |
Si2
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_224"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4598657831571298486777045
|
4598657831571298486777045000618456821769852999101376105439610694944461976771047078660959053139870869852655669056310290840974055349311680772338601251275130
| 2025-04-16T16:45:11
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -969.19205
|
[
[
-1.34118,
0.78909,
-0.618967
],
[
-0.181156,
0.0453904,
0.470638
],
[
-0.635215,
-1.26635,
-1.00376
],
[
0.898095,
0.919594,
1.99938
],
[
-0.881085,
-0.0463627,
-0.667394
],
[
-0.0556758,
-0.413684,
0.664685
],
[
0.458347,
-0.0233444,
-1.11136
],
[
-0.184379,
0.103259,
0.651672
],
[
-0.564487,
0.0759411,
-0.0729522
],
[
0.900911,
1.041,
0.962696
],
[
-0.233772,
0.1499,
0.464755
],
[
0.156786,
-0.656316,
-0.55568
],
[
-0.517339,
-0.382408,
-1.05277
],
[
-0.131185,
-0.103083,
1.19569
],
[
1.60947,
1.18705,
-0.988328
],
[
-0.300339,
-0.35653,
0.130614
],
[
0.721345,
-0.84439,
0.297357
],
[
-0.143137,
-0.639109,
0.0704681
],
[
1.19065,
0.0317375,
0.152158
],
[
-1.46614,
-0.50997,
1.16009
],
[
-0.473538,
-0.233267,
-0.911194
],
[
0.127796,
-0.488956,
0.905017
],
[
0.690514,
-0.886002,
-0.770591
],
[
-0.61165,
0.757526,
1.01197
],
[
0.361897,
-0.315046,
-1.29064
],
[
0.298303,
0.479323,
-0.485291
],
[
-0.437539,
-0.563568,
-1.67375
],
[
-0.0523034,
0.444059,
1.11137
],
[
-0.598386,
-0.717967,
-1.41062
],
[
0.486895,
1.50497,
1.21111
],
[
-0.360569,
0.805555,
0.0463983
],
[
0.127281,
0.46279,
-0.536506
],
[
0.256566,
-0.979108,
-0.596432
],
[
0.850857,
-0.39962,
0.578235
],
[
0.905853,
-0.759138,
-0.334402
],
[
-0.361318,
-0.855872,
0.69435
],
[
-0.431653,
-0.00282555,
-1.68149
],
[
-0.507579,
1.96504,
0.214776
],
[
0.483396,
0.0714553,
-1.04473
],
[
-0.681182,
0.434735,
0.723076
],
[
0.485673,
0.00706051,
-0.859469
],
[
-0.375491,
-0.410077,
1.18758
],
[
2.02166,
0.948619,
-0.0883915
],
[
-0.256058,
-0.100791,
-0.059388
],
[
-0.818603,
0.288692,
-0.674936
],
[
-0.663407,
0.0699036,
0.43935
],
[
0.0264961,
-0.592619,
-1.28213
],
[
0.514858,
-0.477819,
0.502276
],
[
0.14057,
-0.286822,
-0.377981
],
[
0.370747,
0.305651,
0.371171
],
[
-0.981562,
-0.267322,
-0.294767
],
[
0.173227,
0.399754,
0.401587
],
[
-0.486157,
-1.24439,
0.282303
],
[
-0.0839548,
0.901363,
-0.498312
],
[
0.267261,
0.655818,
-1.33635
],
[
0.996682,
0.519519,
-0.478891
],
[
-0.635827,
0.482989,
-0.278821
],
[
-1.66785,
-0.46461,
1.1078
],
[
1.15183,
0.358563,
-0.599941
],
[
-0.0522603,
-0.828791,
-0.0726032
],
[
1.03606,
1.25833,
0.832092
],
[
-1.28198,
-0.835207,
0.454708
],
[
1.07897,
0.770592,
-1.00422
],
[
0.419847,
0.0933607,
0.65959
],
[
-0.203505,
-0.275007,
-0.56997
],
[
0.753444,
0.0343538,
-0.173524
],
[
-0.233179,
-0.414879,
-0.196326
],
[
-1.19318,
0.479555,
0.709903
],
[
0.651345,
0.0891387,
-1.1909
],
[
0.537772,
-1.09215,
0.244686
],
[
-1.70136,
-1.09858,
-0.345432
],
[
1.18247,
0.796608,
0.882475
],
[
-1.52678,
-1.59919,
-1.53276
],
[
1.53656,
0.685381,
2.01365
],
[
-0.288796,
-0.0732708,
-0.205045
],
[
-0.455135,
-2.3043,
0.853335
],
[
-0.282584,
0.77703,
-1.01984
],
[
0.705171,
0.582648,
-0.1751
],
[
-0.321326,
-0.461616,
-0.972499
],
[
0.292673,
-0.195765,
1.07526
],
[
0.242968,
-0.962561,
-0.350555
],
[
-0.80073,
1.29728,
0.504118
],
[
0.688304,
0.598279,
-0.678234
],
[
-0.947771,
0.662401,
0.00149582
],
[
0.544507,
0.100053,
0.36022
],
[
0.0387574,
-0.825676,
0.368165
],
[
0.478663,
0.390186,
-0.488653
],
[
0.0676803,
0.447148,
-0.456515
],
[
-0.137455,
1.37235,
-0.803303
],
[
-0.578235,
-0.0151871,
1.07242
],
[
1.24607,
-0.117934,
-0.378633
],
[
-0.414067,
0.00265107,
1.08835
],
[
-0.455257,
-0.0748252,
-1.90131
],
[
0.761812,
1.9159,
1.66524
],
[
0.874884,
-0.661035,
-1.59015
],
[
-0.208972,
-0.673254,
0.752803
],
[
1.00186,
0.560923,
0.304531
],
[
-1.07308,
-1.08902,
0.546544
],
[
0.366112,
-0.412492,
-1.46959
],
[
1.17363,
-0.126998,
1.79273
],
[
0.284809,
0.698877,
-1.54749
],
[
0.425328,
-0.43942,
0.761524
],
[
0.690429,
0.30896,
-0.184869
],
[
-1.87152,
0.083473,
-0.0808747
],
[
-1.22767,
-1.57823,
-0.653664
],
[
1.67692,
2.175,
1.65281
],
[
-0.0777864,
-1.33505,
0.0634932
],
[
0.252796,
1.66205,
0.445737
],
[
-0.700751,
-1.0155,
-0.233354
],
[
0.123815,
-0.120641,
1.04514
],
[
0.946739,
-0.958726,
0.760036
],
[
-0.668536,
-0.346162,
0.529796
],
[
0.910786,
0.487092,
-0.715219
],
[
-0.346258,
0.454824,
1.12098
],
[
-0.228992,
-0.278816,
-1.12171
],
[
-0.710763,
0.235063,
1.886
],
[
0.718956,
-0.0160313,
-0.635575
],
[
-0.629411,
0.652475,
-0.0895755
],
[
-0.0607012,
0.694675,
-0.0144168
],
[
-0.468202,
-0.116993,
-0.0632353
],
[
0.0650283,
0.0433647,
0.188083
],
[
-1.43446,
-0.202718,
0.350656
],
[
0.415185,
0.922783,
-1.94361
],
[
-0.236695,
0.595841,
1.06475
],
[
0.101276,
-0.279296,
-0.43595
],
[
-1.08777,
0.346753,
0.764041
],
[
0.283328,
-0.101348,
0.451608
],
[
-1.31121,
0.0391684,
0.736485
],
[
0.403073,
-0.43721,
-2.31075
],
[
0.423241,
0.947559,
1.89012
],
[
0.23229,
-0.750054,
-1.62084
],
[
1.0512,
0.642958,
0.7137
],
[
-0.236961,
-0.226138,
-0.0284719
],
[
-0.170158,
1.23144,
0.0597928
],
[
1.52877,
0.873702,
-1.47425
],
[
-0.19569,
-0.479205,
0.189105
],
[
-0.9011,
-1.72001,
-1.31467
],
[
-0.0761904,
0.10525,
1.6251
],
[
0.463475,
-0.491247,
-0.191457
],
[
0.143177,
-0.232165,
0.0353792
],
[
0.436549,
-1.74716,
-0.428021
],
[
1.03621,
1.42362,
1.85289
],
[
0.8192,
1.08509,
0.320677
],
[
-2.05679,
-1.38693,
0.778178
],
[
1.08785,
-0.858881,
-0.981536
],
[
-1.60229,
-0.306321,
1.36851
],
[
-0.271904,
1.10494,
-1.14939
],
[
0.699795,
0.0474161,
0.0242444
],
[
-0.0515671,
-1.14427,
-1.17692
],
[
-0.117004,
-1.29456,
0.485483
],
[
-0.000486061,
0.500648,
0.508546
],
[
-0.184521,
0.640573,
-1.0241
],
[
1.01203,
-0.0158426,
-0.696499
],
[
-0.3706,
-0.70163,
1.08089
],
[
0.785869,
0.831141,
-0.298897
],
[
-0.956065,
0.459331,
-0.0678214
],
[
-0.202954,
-0.838987,
-0.982942
],
[
-1.39379,
0.541145,
1.19327
],
[
0.15672,
-0.185865,
-0.799433
],
[
1.66382,
0.354537,
-0.0582565
],
[
-0.407471,
0.906846,
-1.3291
],
[
0.563814,
1.08628,
0.156904
],
[
-0.621236,
0.685824,
-0.0835459
],
[
-1.32552,
-0.286293,
0.394045
],
[
0.588243,
-0.0300982,
0.0971508
],
[
0.703407,
1.03917,
-1.34039
],
[
0.176368,
-0.642025,
0.206856
],
[
-0.802059,
-0.41535,
0.357045
],
[
0.703933,
-0.317919,
-1.84674
],
[
0.524264,
0.705618,
0.745517
],
[
-0.0079654,
-0.795939,
0.599812
],
[
-1.01238,
-0.0172818,
0.210897
],
[
-0.0464715,
0.532764,
0.696697
],
[
-1.30007,
-0.401189,
-0.136783
],
[
0.42137,
1.09307,
-0.635717
],
[
-1.56953,
-0.577304,
0.831074
],
[
-0.340687,
-0.572031,
-0.481721
],
[
-0.319951,
0.250157,
1.00081
],
[
0.227151,
-0.934874,
-1.09116
],
[
0.512312,
0.740905,
0.0593493
],
[
0.62823,
-1.00769,
1.3549
],
[
-0.412614,
0.247963,
0.876399
],
[
0.359703,
-1.51533,
-1.25494
],
[
0.275336,
0.93124,
1.35893
],
[
0.279408,
0.170326,
-1.4538
],
[
0.359977,
-0.113577,
2.34775
],
[
-0.36849,
-0.451752,
-1.5566
],
[
0.13103,
0.236425,
1.06342
],
[
-0.865569,
-0.318353,
-1.1588
],
[
0.425823,
0.939986,
1.58338
],
[
-0.0647659,
0.346334,
-0.00430477
],
[
-0.488577,
0.235566,
-0.258346
],
[
-0.434615,
-1.67954,
-1.54603
],
[
0.68539,
0.685156,
1.22434
],
[
1.19331,
0.100204,
0.0541339
],
[
-0.628791,
-1.54269,
2.34226
],
[
0.46363,
-0.129724,
-1.17045
],
[
0.467184,
-0.395404,
1.01476
],
[
-0.136148,
-0.689959,
-1.11957
],
[
-0.374842,
2.00837,
0.654539
],
[
0.193676,
-0.732047,
-0.154842
],
[
-0.215011,
0.666994,
0.783366
],
[
0.403247,
-0.309664,
0.892815
],
[
-0.791324,
-0.457492,
-0.341761
],
[
-0.764196,
-0.487171,
-1.22768
],
[
0.848019,
0.577275,
0.537122
],
[
-0.222336,
-1.25328,
-0.769972
],
[
-0.0533261,
-0.0203271,
1.54972
],
[
1.28722,
0.0912205,
-0.563291
],
[
0.0119347,
0.0262051,
0.236805
],
[
0.467239,
1.58376,
-0.041334
],
[
-1.21674,
-1.1199,
0.457247
],
[
0.903389,
0.603304,
-0.742405
],
[
-0.429523,
0.367944,
-1.12979
],
[
-0.652414,
0.075573,
0.148302
]
] |
[
[
0.307934,
0.111952,
0.00641923
],
[
0.111952,
0.446082,
0.26534
],
[
0.00641923,
0.26534,
0.444513
]
] | true
| null | null | null | null | null | 3.205381
| 1.32258
| null |
CO_8976487295823619663303812
|
8976487295823619663303812105620100340165049333998603736043379467449817717338589518523921566598964995368102098560776075988104892619410299381568682653441307
|
956924389771431367572228784796266917413902400034158375806340716948307602893709629568036024772301905313602514955184030971732717259331866266914578184090468
|
[
[
16.405354,
-0.272951,
-0.155736
],
[
-0.78887,
16.341705,
0.321826
],
[
-0.179314,
0.222426,
16.087212
]
] |
[
[
11.53801064,
14.93018613,
15.03702348
],
[
1.04538545,
1.29617712,
1.3233347
],
[
2.52514661,
2.64228078,
0.09635444
],
[
3.85090925,
3.97701905,
1.21475302
],
[
2.69370632,
-0.03484288,
2.6811814
],
[
3.95250524,
1.50692151,
3.86583527
],
[
-0.15778826,
2.841053,
2.88834353
],
[
1.139387,
4.17932639,
4.22529543
],
[
-0.11194702,
0.05434293,
5.32695644
],
[
1.13582644,
1.33530667,
6.69064467
],
[
2.56450372,
2.73923058,
5.39344313
],
[
3.71619626,
4.20381045,
6.88141732
],
[
2.6038477,
0.09723471,
8.12449328
],
[
3.87748741,
1.42328671,
9.45012065
],
[
-0.34152316,
2.72434754,
8.0971377
],
[
0.88412621,
4.21685734,
9.51778357
],
[
0.03164641,
0.24309114,
10.73393555
],
[
1.16015841,
1.61147117,
12.31944374
],
[
2.31277224,
2.85121272,
10.75213972
],
[
3.87575993,
4.12244587,
12.02690735
],
[
2.69618817,
0.11217302,
13.47625196
],
[
3.85784195,
1.5401195,
14.84333452
],
[
-0.40864761,
2.80465613,
13.85599754
],
[
1.10223473,
4.239822,
14.80117863
],
[
-0.28003641,
5.40716119,
0.23794816
],
[
1.0892821,
6.62642981,
1.63821836
],
[
2.37721503,
8.14370486,
0.37617006
],
[
3.73659367,
9.61582791,
1.41196369
],
[
2.57471087,
5.28897062,
2.83191059
],
[
3.59126476,
6.80808595,
4.05554651
],
[
-0.26448021,
8.06534747,
2.85487525
],
[
0.87647022,
9.66411741,
4.11119475
],
[
-0.35680804,
5.59963823,
5.6240724
],
[
0.77720484,
7.02685205,
6.9841739
],
[
2.05718899,
8.2382832,
5.44984389
],
[
3.42139679,
9.53027294,
6.75870756
],
[
2.27616134,
5.53788339,
8.28729789
],
[
3.78002038,
6.64766166,
9.51508326
],
[
-0.68030339,
8.22575981,
8.42514644
],
[
0.79914498,
9.49917702,
9.61293466
],
[
-0.47597334,
5.56838974,
10.97197724
],
[
0.90689007,
6.93978799,
12.27761529
],
[
2.15407681,
8.06294056,
10.81032864
],
[
3.51641478,
9.60731483,
12.22542839
],
[
2.52450564,
5.53893782,
13.47303975
],
[
3.65088735,
7.05856718,
14.82776982
],
[
-0.46212659,
8.43274054,
13.76669536
],
[
0.70892013,
9.80280912,
15.18641771
],
[
-0.44582991,
11.04181281,
0.37087207
],
[
0.81284895,
12.5136125,
1.57820561
],
[
2.12336069,
13.90794191,
0.19575582
],
[
3.48080078,
15.03552679,
1.62664514
],
[
2.32108206,
11.13987294,
2.76422002
],
[
3.47312571,
12.24381903,
4.43228996
],
[
-0.77735804,
13.73629309,
2.90082229
],
[
0.43341629,
14.97936367,
4.38095096
],
[
-0.54206153,
10.92964925,
5.52189463
],
[
0.7389579,
12.31383606,
6.90580674
],
[
1.92473319,
13.73642765,
5.68029392
],
[
3.23033916,
15.21522737,
6.98367475
],
[
1.94940662,
10.73361057,
8.08327673
],
[
3.29151985,
12.22606311,
9.55809243
],
[
-0.87024401,
13.49784002,
8.43845361
],
[
0.46603476,
14.99279644,
9.6781179
],
[
-0.53756556,
10.95309584,
11.08708882
],
[
0.63447378,
12.37523249,
12.47044759
],
[
1.95617566,
13.6617172,
10.99815998
],
[
3.36621055,
14.8972721,
12.37670873
],
[
2.05342029,
11.02546082,
13.80835972
],
[
3.26787449,
12.650498,
14.97783252
],
[
-0.63465525,
13.89190606,
13.73471805
],
[
0.23272909,
15.41622543,
15.09230007
],
[
5.71230278,
0.03067307,
-0.02786176
],
[
6.88351874,
1.40329067,
1.15292413
],
[
8.26251547,
2.78947163,
-0.13009214
],
[
9.31668033,
4.30686873,
1.39123232
],
[
8.2978059,
-0.24872735,
2.45273715
],
[
9.31066317,
1.16523553,
3.95612683
],
[
5.38139988,
2.73307927,
2.54057308
],
[
6.43276279,
4.03463485,
4.05239699
],
[
5.34217609,
0.05174942,
5.09932398
],
[
6.66534736,
1.13420258,
6.59919429
],
[
7.88424884,
2.57898826,
5.33906929
],
[
9.38346494,
3.87076186,
6.66622917
],
[
8.04757541,
-0.09142143,
7.93106886
],
[
9.32811403,
1.22603866,
9.45730672
],
[
5.18309276,
2.60797268,
7.98345055
],
[
6.56914704,
3.94973824,
9.30820453
],
[
5.35153669,
-0.08807848,
10.7458697
],
[
6.57719752,
1.33650549,
12.12820481
],
[
7.79979493,
2.6256012,
10.7321691
],
[
9.18968955,
4.00486763,
12.0080151
],
[
8.19198637,
0.02526137,
13.34189565
],
[
9.42792415,
1.41993628,
14.49234399
],
[
5.1295162,
2.91397546,
13.58838753
],
[
6.47863219,
4.36297559,
14.76795065
],
[
5.13868752,
5.42633966,
0.00543108
],
[
6.48299893,
6.87574924,
1.4413336
],
[
7.79840645,
8.06992468,
0.03116941
],
[
8.99834897,
9.48505192,
1.28030884
],
[
7.76375687,
5.39329896,
2.84813786
],
[
9.07960515,
6.80178905,
4.03939982
],
[
5.0104943,
8.22321346,
2.83583748
],
[
6.467705,
9.55919561,
4.23200025
],
[
5.0132518,
5.477541,
5.33108387
],
[
6.25683341,
6.6164992,
6.6669257
],
[
7.68311362,
8.09680834,
5.43890275
],
[
9.02060401,
9.37683345,
6.69636929
],
[
7.89939509,
5.38218284,
7.9040188
],
[
9.01711486,
6.83206605,
9.25719619
],
[
4.83474736,
8.19846506,
8.01019398
],
[
6.24828507,
9.64854534,
9.34210391
],
[
5.1889805,
5.27292964,
10.68172675
],
[
6.46592764,
6.72617029,
11.92325494
],
[
7.64120811,
8.2067063,
10.64984161
],
[
9.04695344,
9.3993453,
11.95264867
],
[
7.84040546,
5.50867809,
13.39429945
],
[
9.20583769,
6.76622853,
14.83184676
],
[
5.04409325,
8.13180613,
13.33180959
],
[
6.28867854,
9.6493955,
14.67764889
],
[
5.0133788,
10.87477725,
-0.05696842
],
[
6.32023852,
12.06202286,
1.53494714
],
[
7.67630464,
13.251688,
0.24303523
],
[
8.98841228,
14.71612863,
1.40636579
],
[
7.76894959,
10.82489504,
2.84112876
],
[
9.08668786,
12.19487005,
4.14910573
],
[
4.77776779,
13.45759678,
2.81621466
],
[
6.14666659,
14.8735743,
4.09879747
],
[
4.85548278,
10.82579331,
5.68029426
],
[
6.02868091,
12.26154307,
6.83281639
],
[
7.40613913,
13.53850914,
5.55472321
],
[
8.58328989,
14.7881481,
6.9646899
],
[
7.63551977,
10.90807634,
7.96809474
],
[
8.92635443,
12.10577945,
9.45997923
],
[
4.46794104,
13.62238244,
8.30403348
],
[
5.89301814,
15.01382421,
9.57799004
],
[
4.84887164,
11.07386984,
10.8700425
],
[
6.18589201,
12.46038815,
11.95295875
],
[
7.52433343,
13.75612286,
10.6895594
],
[
8.72979056,
14.90208861,
12.33258811
],
[
7.48781774,
11.00186119,
13.17897019
],
[
8.72253084,
12.14638776,
14.62387087
],
[
4.835608,
13.59380545,
13.59447202
],
[
6.26043643,
15.09475247,
15.05613303
],
[
10.91475165,
-0.03118927,
-0.0966175
],
[
12.36636778,
1.26737096,
1.171432
],
[
13.999286,
2.14138687,
-0.04891459
],
[
14.75531558,
3.78699153,
1.3901948
],
[
13.67056486,
0.05226149,
2.69858315
],
[
14.88589944,
1.4085269,
4.08148282
],
[
10.70545435,
2.56308591,
2.5185366
],
[
11.96652536,
3.86913159,
4.09513204
],
[
10.69654057,
-0.20662489,
5.31490314
],
[
12.03758261,
1.20191756,
6.64339784
],
[
13.32646482,
2.5354728,
5.39520404
],
[
14.70969114,
3.88656609,
6.72180383
],
[
13.60731236,
-0.08806441,
7.91921317
],
[
14.98910422,
1.0784922,
9.2531446
],
[
10.64088602,
2.51871849,
8.10644101
],
[
11.77132336,
3.97603677,
9.42410524
],
[
10.97327711,
-0.2953264,
10.71173373
],
[
12.19636461,
1.10102008,
12.06249588
],
[
13.53282773,
2.43626505,
10.62838445
],
[
14.83105357,
3.79880252,
12.09629344
],
[
13.75170764,
-0.12316137,
13.40207311
],
[
15.39650585,
0.58739979,
15.40540596
],
[
10.84516615,
2.79595056,
13.23192216
],
[
12.2452872,
3.98480858,
14.7868465
],
[
10.82260537,
5.26980645,
0.09763361
],
[
12.06570038,
6.64908683,
1.33327238
],
[
13.43780632,
7.98319185,
-0.09340459
],
[
14.77120776,
9.23996023,
1.42156341
],
[
13.37198752,
5.18761525,
2.67897663
],
[
14.737595,
6.6697295,
4.12082928
],
[
10.48578652,
7.96187342,
2.64770359
],
[
11.9090781,
9.3892979,
3.96765412
],
[
10.55651016,
5.39483932,
5.30788089
],
[
11.77366538,
6.84433241,
6.58526422
],
[
13.24210715,
8.1584141,
5.42163013
],
[
14.50253753,
9.36500251,
6.85554125
],
[
13.05821318,
5.36407267,
7.82217711
],
[
14.42538743,
6.49105587,
9.40142798
],
[
10.39746538,
8.24357284,
8.11512507
],
[
11.80337454,
9.37463035,
9.41886787
],
[
10.3352536,
5.41190948,
10.69010439
],
[
11.81066917,
6.68336858,
11.84315633
],
[
13.25436944,
8.09036832,
10.83746207
],
[
14.45157994,
9.419728,
12.24485561
],
[
13.37815505,
5.31888122,
13.28846986
],
[
14.58702439,
6.6334749,
14.64111746
],
[
10.48036777,
8.05303437,
13.36430781
],
[
11.60395747,
9.45827742,
14.95483234
],
[
10.37112747,
10.88327774,
0.08651099
],
[
11.65908911,
12.05267414,
1.46001717
],
[
13.02194688,
13.422932,
0.2479056
],
[
14.34656651,
15.18203769,
1.25252358
],
[
13.16445066,
10.67904438,
2.66616164
],
[
14.34668153,
12.08161484,
4.0144755
],
[
10.38963787,
13.54373177,
2.85529413
],
[
11.61763835,
14.78625953,
4.23630619
],
[
10.42801403,
10.76289513,
5.37557246
],
[
11.713254,
12.08794444,
6.75780889
],
[
13.04243336,
13.47351907,
5.42032032
],
[
14.30499828,
14.8084322,
6.98002566
],
[
13.12258556,
10.76804507,
8.16297688
],
[
14.29238039,
11.90125996,
9.67179244
],
[
10.22984477,
13.56798323,
8.15623538
],
[
11.59172542,
14.78565731,
9.4868629
],
[
10.301021,
10.78491378,
10.76313745
],
[
11.56007544,
12.07744463,
12.27040602
],
[
12.92058012,
13.30914952,
10.90643054
],
[
14.36218015,
14.93838057,
12.18912295
],
[
12.95894583,
10.77295342,
13.68191666
],
[
14.32774136,
12.25513512,
15.04761256
],
[
10.25486775,
13.56280953,
13.5581246
]
] |
[
true,
true,
true
] |
Si215
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 215
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_2412"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4613426634374451917687560
|
4613426634374451917687560892207973913031850817197920007472563213756430363305998236998150371865910793847142214374353172592378032077286826651733753869789230
| 2025-04-16T15:45:03
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -72.81712
|
[
[
0.00373211,
-0.359987,
-0.0634409
],
[
-0.493386,
0.528188,
0.269566
],
[
0.654116,
-0.484132,
0.405649
],
[
-0.109277,
0.279715,
-0.163617
],
[
0.487364,
0.338167,
-0.0613514
],
[
-0.343581,
-0.681011,
-0.0110959
],
[
-0.362681,
-0.0637951,
-0.521846
],
[
0.0865732,
0.120962,
0.579529
],
[
-0.11048,
0.265292,
0.0548131
],
[
0.0744209,
-0.0849701,
0.162112
],
[
-0.543883,
0.157398,
-0.092068
],
[
0.155363,
-0.0305909,
0.00364876
],
[
0.255544,
-0.0725307,
-0.2156
],
[
-0.0839904,
0.299497,
-0.359085
],
[
0.380035,
0.236122,
0.458234
],
[
-0.0498655,
-0.448359,
-0.445423
]
] |
[
[
0.144617,
0.198094,
0.17647
],
[
0.198094,
0.0661197,
0.145907
],
[
0.17647,
0.145907,
0.0794393
]
] | true
| null | null | null | null | null | 0.909287
| 0.518639
| null |
CO_6262708236310026265882266
|
626270823631002626588226610878485809503239044312868358257323685855420882197747841870308425367129168492261035138211903014356158328031193817279541964786292
|
8064242356492178916858835328403562821285395943455422311121692695590045923845406730248556447024076113936263013969222906458770057432182105198705818515891083
|
[
[
5.269251,
5.269257,
0.000087
],
[
0.000141,
5.269204,
5.269202
],
[
5.269249,
0.00009,
5.269253
]
] |
[
[
-0.04237968,
0.02612931,
-0.00202383
],
[
1.30398273,
1.38842595,
1.20164869
],
[
2.54275005,
0.05291429,
2.50195796
],
[
3.885056,
1.26227353,
3.9233684
],
[
-0.03745153,
2.58892303,
2.66615223
],
[
1.30989274,
3.97321893,
3.98273818
],
[
2.66085155,
2.63429441,
5.29594787
],
[
3.96055571,
3.94337192,
6.57886286
],
[
2.74343356,
2.63589971,
-0.03856238
],
[
3.96190472,
3.96908307,
1.36677585
],
[
5.2769758,
2.63827803,
2.72094773
],
[
6.66041707,
3.96089298,
3.93803595
],
[
2.57975989,
5.28080094,
2.64943969
],
[
3.98868796,
6.46957935,
3.98759782
],
[
5.33070067,
5.21350734,
5.28855156
],
[
6.56812044,
6.65520961,
6.63131884
]
] |
[
true,
true,
true
] |
Si16
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_950"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4616352617210455248804883
|
4616352617210455248804883322372232702110954609623673121505574406152741212661800414034093052636078398098122575010586543143530609398237416203598947176189119
| 2025-04-16T21:27:46
|
DS_yg0yzoiwoux8_0
| 1
|
VASP
|
DFT-PBE
| -945.745
|
[
[
0.464662,
-0.0666455,
-0.40748
],
[
0.330093,
0.573685,
-0.262314
],
[
0.124542,
0.0483619,
-0.329978
],
[
0.103495,
0.466816,
-0.226643
],
[
0.360435,
-0.0212645,
-0.301689
],
[
0.754156,
0.196566,
0.0916904
],
[
0.528171,
0.156107,
0.322532
],
[
0.32047,
0.331394,
-0.257668
],
[
-0.420848,
-0.116511,
-0.439037
],
[
-0.0230366,
0.205311,
-0.204971
],
[
-0.169263,
0.267942,
-0.405209
],
[
-0.00715846,
-0.413817,
0.179332
],
[
-0.209394,
0.30759,
-0.217834
],
[
-0.270061,
-0.267718,
0.463038
],
[
0.000330172,
0.389965,
0.169972
],
[
0.19556,
-0.0873723,
0.087423
],
[
-0.173055,
-0.488537,
0.189799
],
[
-0.0300804,
-0.158248,
-0.0710662
],
[
-0.272033,
-0.238294,
0.215268
],
[
0.0358879,
-0.108007,
-0.773543
],
[
-0.0259362,
0.326701,
-0.177926
],
[
-0.540351,
0.246256,
0.216569
],
[
0.0395219,
0.240369,
0.21427
],
[
0.273133,
-0.266588,
0.67975
],
[
-0.308312,
-0.142738,
0.502868
],
[
-0.0471951,
0.266045,
0.13624
],
[
0.218868,
0.141229,
0.151356
],
[
0.449732,
-0.314017,
0.0987802
],
[
0.543158,
-0.323978,
0.391939
],
[
-0.0685934,
0.361501,
-0.105122
],
[
0.0252098,
-0.102102,
-0.180469
],
[
0.0912486,
0.266727,
-0.0317087
],
[
-0.228299,
0.63597,
-0.239066
],
[
-0.21492,
-0.252749,
0.0119981
],
[
0.143072,
0.257665,
-0.0325054
],
[
-0.0298328,
-0.442345,
-0.277909
],
[
-0.518627,
0.220695,
0.0256011
],
[
-0.0853192,
-0.0787638,
0.194589
],
[
0.0051361,
0.210287,
-0.163206
],
[
0.177246,
-0.292467,
0.0874406
],
[
-0.150963,
-0.0352508,
-0.570317
],
[
0.125286,
0.447427,
-0.294912
],
[
0.27467,
0.255861,
0.157203
],
[
-0.0659498,
0.563348,
-0.164518
],
[
0.0624455,
-0.0340946,
-0.148783
],
[
-0.179013,
0.0528282,
0.0689458
],
[
0.0290464,
-0.652966,
0.422849
],
[
0.428334,
0.118742,
0.29114
],
[
-0.201555,
-0.00915014,
-0.412865
],
[
-0.187424,
0.074153,
0.355811
],
[
-0.431424,
0.299845,
1.16923
],
[
-0.460437,
0.151388,
0.153406
],
[
0.272302,
-0.0191092,
0.0471923
],
[
-0.0366535,
0.165311,
0.307144
],
[
-0.438254,
-0.243196,
0.333003
],
[
-0.0046033,
0.099455,
0.171484
],
[
-0.293851,
-0.0506732,
-0.0466643
],
[
-0.351219,
-0.542209,
0.303071
],
[
-0.0223815,
-0.599947,
-0.0556458
],
[
-0.148485,
-0.025692,
0.299508
],
[
-0.396994,
-0.111823,
-0.203111
],
[
0.445401,
0.154631,
-0.0211015
],
[
-0.536573,
-0.0770839,
-0.420095
],
[
-0.424231,
-0.0400298,
0.185083
],
[
0.166944,
0.075559,
0.476233
],
[
0.601111,
-0.164499,
-0.226529
],
[
-0.118579,
-0.352864,
0.302707
],
[
0.482073,
-0.214401,
0.084291
],
[
-0.143066,
-0.277744,
-0.145345
],
[
-0.279891,
0.370611,
-0.364624
],
[
0.095001,
0.162927,
-0.126677
],
[
0.464191,
-0.390082,
0.430826
],
[
-0.0563378,
-0.064413,
0.308555
],
[
-0.0909834,
0.0624797,
-0.0913252
],
[
-0.152633,
-0.0999975,
0.252361
],
[
-0.253531,
0.916694,
-0.398658
],
[
-0.278252,
-0.0272394,
-0.182153
],
[
0.561732,
0.232311,
0.0743319
],
[
0.0817304,
0.100728,
-0.239333
],
[
0.173754,
-0.274102,
-0.283016
],
[
0.722712,
-0.192367,
-0.000335038
],
[
-0.00568678,
-0.352339,
-0.195123
],
[
-0.256841,
0.125385,
-0.0271042
],
[
0.424192,
-0.332246,
-0.288275
],
[
0.684935,
-0.0281679,
-0.302958
],
[
-0.238023,
0.0308217,
-0.0125735
],
[
0.726081,
0.0517545,
-0.0560416
],
[
-0.0305539,
-0.386516,
0.0137915
],
[
0.171893,
0.864409,
-0.0700557
],
[
0.138551,
-0.114959,
-0.168139
],
[
0.173062,
-0.48136,
0.121956
],
[
0.168193,
-0.48481,
-0.507969
],
[
-0.458273,
0.337494,
0.0100683
],
[
-0.0305663,
0.104957,
0.271806
],
[
-0.136451,
-0.313695,
-0.203979
],
[
0.22053,
-0.320904,
-0.0139917
],
[
-0.122025,
-0.505946,
-0.269667
],
[
0.144526,
-0.391032,
-0.194767
],
[
-0.24794,
0.716615,
-0.380256
],
[
0.44269,
0.0810823,
-0.29261
],
[
-0.0395185,
0.167686,
0.374863
],
[
-0.191543,
-0.453551,
-0.474311
],
[
-0.0710592,
-0.303546,
-0.0655586
],
[
-0.265734,
0.387924,
-0.613702
],
[
-0.153522,
0.531244,
-0.0436868
],
[
0.167778,
-0.372651,
0.347227
],
[
0.245083,
-0.295226,
0.0296898
],
[
-0.421694,
-0.282,
0.138764
],
[
0.218194,
0.423832,
0.277331
],
[
0.168014,
-0.0258398,
-0.207684
],
[
-0.0322037,
-0.377851,
-0.444677
],
[
0.0307858,
0.0226054,
-0.228672
],
[
0.000618994,
0.375846,
0.227242
],
[
-0.0763393,
-0.0143906,
0.532574
],
[
0.182521,
-0.0838084,
0.399557
],
[
0.198275,
-0.0882844,
0.104301
],
[
0.0559355,
0.475886,
0.120028
],
[
0.461641,
0.444025,
-0.160764
],
[
-0.0982584,
0.9305,
0.0858093
],
[
0.012697,
-0.0806016,
0.164457
],
[
0.206243,
0.838572,
0.52384
],
[
-0.181055,
0.223947,
-0.476787
],
[
-0.055401,
0.67096,
0.226992
],
[
0.125121,
0.367434,
0.112899
],
[
-0.771055,
0.220409,
-0.31166
],
[
0.234539,
-0.330261,
-0.137054
],
[
-0.3708,
-0.415963,
0.323853
],
[
-0.403501,
0.262448,
0.0653144
],
[
0.196113,
0.129122,
0.108229
],
[
1.01452,
0.266927,
0.0851679
],
[
-0.0869419,
0.0173684,
0.0452666
],
[
-0.536883,
-0.46008,
0.143448
],
[
-0.271505,
0.200457,
-0.337556
],
[
-0.0732228,
-0.0637906,
0.263891
],
[
0.0972894,
0.101467,
0.134723
],
[
-0.0152792,
0.296411,
0.422726
],
[
0.241397,
0.213714,
0.0304965
],
[
0.492852,
-0.366749,
-0.230831
],
[
-0.0325872,
0.10606,
-0.291217
],
[
-0.113214,
-0.406701,
-0.0701645
],
[
-0.618302,
-0.539972,
-0.0711225
],
[
0.054706,
-0.469477,
0.430006
],
[
0.264528,
-0.0945476,
0.107803
],
[
0.121295,
-0.212056,
-0.0156084
],
[
-0.0416432,
-0.42351,
-0.356491
],
[
0.0699777,
0.181008,
0.10165
],
[
-0.368764,
0.148197,
0.00786516
],
[
-0.0217889,
0.121846,
-0.257915
],
[
-0.158461,
-0.0445596,
-0.176482
],
[
-0.0321928,
-0.0368149,
0.066205
],
[
0.388407,
-0.0145629,
0.021292
],
[
0.807562,
0.379785,
0.0600252
],
[
-0.252283,
-0.190037,
-0.154394
],
[
-0.361378,
0.471205,
0.115518
],
[
-0.203866,
-0.106101,
0.0518337
],
[
-0.273328,
0.042556,
-0.0850132
],
[
-0.119485,
-0.182151,
-0.469045
],
[
0.287417,
-0.179443,
0.200492
],
[
0.0366817,
-0.067962,
0.095608
],
[
-0.150491,
-0.404988,
-0.379212
],
[
0.0584809,
-0.591262,
-0.219229
],
[
0.0961262,
0.244051,
0.152059
],
[
-0.0654675,
0.28058,
-0.201606
],
[
0.379719,
0.17752,
-0.0984435
],
[
0.0797444,
0.422112,
0.195605
],
[
0.355291,
-0.0580015,
0.0437337
],
[
0.0608526,
-0.434229,
0.165678
],
[
-0.0891176,
0.163056,
-0.102463
],
[
-0.0418086,
-0.497569,
-0.340929
],
[
-0.171181,
0.304763,
-0.0717828
],
[
0.0282361,
0.0603697,
0.331677
],
[
0.141602,
-0.189972,
0.208724
],
[
0.140897,
0.101399,
0.395638
],
[
-0.263782,
-0.467742,
-0.74305
],
[
0.461787,
0.561293,
-0.135585
],
[
-0.480593,
-0.14999,
-0.0971091
],
[
-0.376453,
-0.0240033,
-0.0984554
],
[
0.201477,
-0.0893341,
-0.255057
],
[
0.0471754,
-0.412252,
-0.0682284
],
[
0.341142,
0.105466,
0.208972
],
[
0.0586451,
-0.363648,
0.121576
],
[
-0.0941946,
0.379505,
0.25519
],
[
-0.0446708,
0.195159,
-0.119926
],
[
-0.302201,
-0.387971,
-0.187648
],
[
0.144274,
-0.0413278,
0.184558
],
[
-0.354927,
0.172705,
-0.224577
],
[
-0.274391,
0.105596,
-0.0682026
],
[
-0.466658,
0.283152,
0.200762
],
[
0.290048,
-0.187553,
0.0483249
],
[
0.170447,
0.214735,
0.0175405
],
[
-0.337789,
-0.0322899,
0.0113239
],
[
-0.274702,
-0.126607,
-0.384737
],
[
0.068695,
0.224559,
0.408218
],
[
0.0921957,
0.00644732,
0.27354
],
[
-0.048794,
-0.0595519,
-0.643728
],
[
-0.227628,
0.327554,
0.630165
],
[
-0.0710855,
0.0662246,
-0.145114
],
[
0.0355326,
0.454685,
-0.148284
],
[
0.462016,
-0.0954812,
0.272935
],
[
-0.220797,
-0.369785,
-0.0492954
],
[
0.127604,
0.31844,
0.291628
],
[
-0.0927195,
-0.430744,
0.20991
],
[
-0.350423,
-0.320984,
1.00929
],
[
-0.177702,
-0.645583,
-0.272672
],
[
-0.12248,
-0.768883,
-0.413766
],
[
-0.148452,
-0.755793,
0.0527268
],
[
-1.03989,
-0.0588983,
0.469779
],
[
-0.217409,
-0.556423,
0.0642961
],
[
-0.0472469,
0.297688,
0.115396
],
[
0.739924,
0.338993,
0.24732
],
[
-0.217181,
-0.27073,
0.214806
],
[
0.153812,
0.126401,
0.366373
],
[
-0.67754,
-0.224295,
0.115527
],
[
0.0163272,
0.36859,
0.0430274
],
[
0.20038,
-0.434973,
0.69393
],
[
0.618042,
0.2307,
0.219852
],
[
-0.0318821,
-0.227247,
-0.276361
],
[
0.439887,
0.0783904,
-0.149125
],
[
0.0718912,
-0.187201,
-0.38735
],
[
-0.194635,
0.0196882,
-0.441737
],
[
-0.497011,
-0.0256876,
-0.383937
],
[
-0.335204,
-0.0815255,
-0.63133
],
[
-0.290188,
0.162561,
0.330781
],
[
0.163091,
-0.0765026,
-0.201895
],
[
0.184289,
0.633677,
-0.329438
],
[
-0.0373882,
-0.616686,
0.0428519
],
[
0.698953,
-0.105664,
0.304858
],
[
0.150939,
-0.176281,
0.217971
],
[
0.418299,
0.181685,
0.0285321
],
[
0.325356,
0.20932,
-0.00930399
],
[
-0.103561,
0.184935,
-0.548098
],
[
0.317046,
0.503239,
0.0131651
],
[
-0.514279,
0.0159411,
0.115446
],
[
-0.0590786,
-0.715416,
-0.474653
],
[
-0.152214,
-0.423575,
0.40207
],
[
0.0427506,
0.140683,
-0.0340433
],
[
0.393421,
0.174607,
0.0676534
],
[
-0.0760529,
0.0221411,
0.512473
],
[
-0.297899,
-0.508749,
0.312084
],
[
-0.0561123,
0.0756726,
0.276031
],
[
0.194969,
0.264776,
-0.325141
],
[
-0.0849349,
0.382207,
0.318999
],
[
-0.118632,
0.400855,
0.025746
],
[
-0.344351,
-0.101211,
-0.259891
],
[
-0.0049177,
0.0333773,
0.195579
],
[
-0.448879,
0.88867,
0.111708
],
[
-0.609291,
-0.165168,
-0.548175
],
[
0.288539,
0.126881,
-0.079661
],
[
0.128691,
-0.669313,
-0.0548038
],
[
0.0547507,
0.122151,
-0.33617
]
] |
[
[
-0.014981,
0.00124732,
-0.0132948
],
[
0.00124732,
-0.000650826,
0.00456769
],
[
-0.0132948,
0.00456769,
0.00771831
]
] | true
| null | null | null | null | null | 1.281847
| 0.49284
| null |
CO_1433617675095675727962864
|
1433617675095675727962864405695451710642725029365856333922991534709728465446736718636570078624763456478613880609158222546298823167435307522309306960627252
|
5360171448068602380964380270525829229292475460974960664131213069954902369241504581861638859214997159366539323367747899853732607542664932765400612196341552
|
[
[
0,
16.42598265,
16.42598265
],
[
16.42598265,
0,
16.42598265
],
[
16.42598265,
16.42598265,
0
]
] |
[
[
3.14052485,
3.16798187,
3.35610848
],
[
3.25262134,
6.51679491,
6.76786787
],
[
3.11318758,
9.70220721,
9.83274713
],
[
3.31309606,
12.97004164,
13.21046744
],
[
3.11909289,
16.3730399,
16.53922206
],
[
6.36029949,
3.11020676,
6.63185005
],
[
6.39052724,
6.53190879,
9.91107114
],
[
6.52717219,
9.85313243,
13.24403492
],
[
6.73042944,
13.12941408,
16.55811063
],
[
6.46179054,
16.4013647,
19.75215264
],
[
9.77135025,
3.28558238,
9.92762393
],
[
9.88255678,
6.68243534,
13.05601951
],
[
9.96287442,
9.6113119,
16.55287222
],
[
10.000905,
13.18702608,
19.43147541
],
[
9.78237455,
16.3625593,
22.83428625
],
[
13.00931009,
3.25902813,
13.12736314
],
[
13.17740325,
6.72750003,
16.34928382
],
[
13.09489948,
9.87554437,
19.77559909
],
[
13.23257796,
13.13609289,
22.92103383
],
[
13.17311557,
16.54533729,
26.44183201
],
[
16.34624042,
3.07814685,
16.49968127
],
[
16.40225236,
6.40487566,
19.63894888
],
[
16.46819759,
9.66315099,
22.88423241
],
[
16.20010633,
13.00773845,
26.15317805
],
[
16.49416033,
16.46080064,
29.39103852
],
[
6.6436559,
6.54352952,
3.37611845
],
[
6.55336835,
9.85225101,
6.59223863
],
[
6.40137183,
13.26802063,
9.88321185
],
[
6.43390103,
16.55266131,
12.98647338
],
[
6.50842653,
19.66841955,
16.5590134
],
[
9.8776735,
6.76483366,
6.60189136
],
[
9.81172335,
9.75837783,
9.74687734
],
[
9.99081567,
12.84726432,
13.07899798
],
[
9.88076274,
16.58297349,
16.26643297
],
[
9.82910187,
19.6109135,
19.75078255
],
[
13.22257733,
6.78826894,
9.91087123
],
[
13.41452857,
9.78254308,
13.10848705
],
[
13.21198618,
13.28269117,
16.21473104
],
[
12.97153279,
16.48563919,
19.80248957
],
[
12.936565,
19.81928876,
22.98201825
],
[
16.62637143,
6.57899962,
13.26156538
],
[
16.40915144,
9.5689442,
16.53982818
],
[
16.26231942,
12.9549327,
19.51172866
],
[
16.31002441,
16.27432944,
23.07436168
],
[
16.34968593,
19.77663623,
26.4168246
],
[
19.82098737,
6.49218419,
16.46990737
],
[
19.67439336,
9.96562659,
19.62070142
],
[
19.66562812,
13.15550939,
22.90663876
],
[
19.71558512,
16.30487914,
26.43072427
],
[
19.68758096,
19.616214,
29.54359762
],
[
10.18122188,
9.87192392,
2.67927587
],
[
10.14813306,
13.14434694,
6.38199755
],
[
9.75555568,
16.3612991,
9.71619542
],
[
9.93108817,
19.71703373,
13.07564445
],
[
9.8281789,
23.14926449,
16.38632934
],
[
13.26120681,
9.801078,
6.47830818
],
[
13.24334059,
13.22964067,
9.7473624
],
[
13.39117049,
16.55933387,
12.93614794
],
[
13.11644725,
19.93133219,
16.40299252
],
[
13.1290238,
23.00459938,
19.59621126
],
[
16.50006153,
9.94712206,
10.04662771
],
[
16.41067429,
13.16423487,
13.05156675
],
[
16.49528896,
16.34269947,
16.50640426
],
[
16.53248757,
19.71256718,
19.67512234
],
[
16.55030434,
22.94400836,
22.81487353
],
[
19.66174469,
9.955384,
13.28203627
],
[
19.77524199,
13.36619052,
16.40858589
],
[
19.36402622,
16.45959448,
19.72915249
],
[
19.62914799,
19.84625858,
23.16626127
],
[
19.90114436,
22.75971212,
26.40826716
],
[
22.92117428,
9.8489236,
16.6921404
],
[
22.73326169,
13.22801679,
19.80207778
],
[
23.0264075,
16.51740803,
22.84093089
],
[
22.99774597,
19.68714517,
26.4031549
],
[
23.17671214,
23.09912237,
29.68011396
],
[
13.28609118,
12.96327348,
3.27662693
],
[
13.19136714,
16.36010296,
6.43624485
],
[
12.93821844,
19.66782674,
9.813669
],
[
13.22312859,
22.90249481,
13.16566311
],
[
12.96992732,
26.44479329,
16.40582501
],
[
16.46330938,
13.19636721,
6.6368879
],
[
16.37213039,
16.62687587,
9.85705364
],
[
16.6003824,
19.83503947,
13.20642993
],
[
16.10751208,
23.19804046,
16.42862362
],
[
16.36410187,
26.28581786,
19.90703603
],
[
19.72197121,
12.99741308,
9.89790752
],
[
19.67898606,
16.4781657,
13.12206066
],
[
19.70852704,
19.90574462,
16.46165923
],
[
19.59474229,
22.72463444,
19.81217795
],
[
19.76956747,
26.35293788,
23.08452821
],
[
22.97248215,
13.30210701,
13.31321984
],
[
22.8863328,
16.48590217,
16.55555031
],
[
23.12665527,
19.59048599,
19.83859306
],
[
23.05558563,
22.96724669,
23.06670815
],
[
22.92083656,
26.27128103,
26.52864924
],
[
26.28133012,
13.27913248,
16.32203887
],
[
26.0822753,
16.6527164,
19.61509096
],
[
26.1537183,
19.9022674,
23.05482905
],
[
26.34715413,
22.80673544,
26.58669554
],
[
26.03727205,
26.28590558,
29.42934703
],
[
16.3082118,
16.22010004,
3.07273614
],
[
16.4219348,
19.749717,
6.77933386
],
[
16.39554415,
23.06200178,
9.9498519
],
[
16.45252835,
26.3404975,
13.26779083
],
[
16.55688705,
29.48091213,
16.46700145
],
[
19.57438902,
16.57003868,
6.44520539
],
[
19.63105554,
19.70154764,
9.79335253
],
[
19.79128163,
23.07384754,
13.21259411
],
[
19.59723197,
26.20343433,
16.28035712
],
[
19.79034322,
29.38482522,
19.84893289
],
[
22.95144753,
16.47001085,
9.91052218
],
[
22.99384874,
19.74583439,
13.29083714
],
[
22.95546565,
22.84338017,
16.45354824
],
[
22.97055801,
26.23285803,
19.61430005
],
[
23.00350426,
29.48976245,
22.88103476
],
[
26.26234628,
16.47835607,
13.05811004
],
[
26.30457059,
19.57558746,
16.36873268
],
[
26.10872491,
22.94786124,
19.86044208
],
[
26.35819173,
26.12384486,
22.97364116
],
[
26.19287275,
29.55213667,
26.24595118
],
[
29.52106282,
16.23835029,
16.18186364
],
[
29.61536947,
19.56260929,
19.79707951
],
[
29.59278424,
22.74977736,
22.93755262
],
[
29.35337062,
26.08422457,
26.25584685
],
[
29.77272168,
29.31695421,
29.64953897
],
[
16.34389725,
16.41896974,
32.75893428
],
[
16.49640149,
3.31310789,
19.65573787
],
[
16.61123833,
22.81974564,
6.65394711
],
[
32.54373436,
26.10552743,
26.03859056
],
[
32.69499992,
29.54649319,
29.57949431
],
[
19.5388537,
32.59040863,
19.68807209
],
[
3.38642148,
3.50477545,
6.45456048
],
[
19.71197108,
22.83436411,
10.07361856
],
[
3.36283312,
9.87585252,
12.92898096
],
[
3.33624323,
13.07334333,
16.37036986
],
[
22.90493128,
32.65494894,
22.88080726
],
[
22.78887974,
19.53139384,
9.92432411
],
[
22.84013209,
23.2006443,
13.33391625
],
[
23.09416287,
26.20389032,
16.50759235
],
[
6.74725835,
13.31394916,
19.74897454
],
[
10.1122799,
0.22793581,
9.90151746
],
[
9.7369843,
3.55226839,
13.03013643
],
[
26.09699544,
22.84485029,
16.36545455
],
[
9.80266622,
10.01882706,
19.78795012
],
[
9.89804911,
13.386825,
23.17957699
],
[
29.48910984,
32.72324489,
29.47422413
],
[
13.21361351,
3.42344269,
16.38625115
],
[
29.4247057,
22.9628419,
19.82215493
],
[
13.32643915,
9.71809081,
23.03481333
],
[
29.42219286,
29.44526479,
26.1529476
],
[
19.47022053,
3.22213455,
16.43311415
],
[
19.37858013,
6.27997265,
19.66318542
],
[
19.86077504,
9.9800601,
22.92107358
],
[
3.3650457,
12.80818773,
9.77531088
],
[
3.3516871,
16.3094743,
13.14385844
],
[
6.77739444,
3.35877097,
3.44620795
],
[
6.60746847,
6.68445755,
6.87074265
],
[
6.39747083,
9.97770823,
9.79288143
],
[
6.61248497,
13.28962293,
13.17739996
],
[
6.58370813,
16.61748119,
16.58750427
],
[
9.69443329,
3.73840894,
6.59194149
],
[
9.71596972,
6.55854796,
9.77791605
],
[
10.05099472,
9.75160524,
13.25090821
],
[
9.79775026,
12.83836128,
16.29640202
],
[
9.73087811,
16.28099871,
19.50652803
],
[
12.91333537,
3.51480236,
9.82777087
],
[
13.21595076,
6.70241952,
13.08159838
],
[
13.21287664,
9.94729174,
16.57013083
],
[
13.1984878,
13.42250076,
19.74870171
],
[
13.06784852,
16.26865245,
23.04248361
],
[
16.22197753,
3.27771203,
13.04426787
],
[
16.32966956,
6.46533313,
16.31858071
],
[
16.36532363,
9.79730232,
19.61383733
],
[
16.57410362,
13.22548522,
23.17798482
],
[
16.28314592,
16.03421048,
26.32945694
],
[
6.6871358,
6.65505257,
0.26242248
],
[
7.13719722,
9.92101756,
3.43645322
],
[
6.65912852,
13.38712675,
6.73248515
],
[
22.93384397,
16.59695397,
26.20932075
],
[
22.80586963,
19.66808759,
29.65419688
],
[
9.85295683,
6.80622286,
3.2325667
],
[
10.13154692,
9.92126034,
6.32475875
],
[
10.00645436,
12.9567706,
9.82595301
],
[
10.2348427,
16.66907947,
12.94345521
],
[
9.72840731,
19.75925064,
16.280729
],
[
13.50646611,
22.92265524,
23.09919596
],
[
13.2524327,
9.94100224,
9.79073291
],
[
13.36951119,
12.90666396,
12.94988253
],
[
12.97612747,
16.62931611,
16.21320064
],
[
13.07603703,
19.75160007,
19.64986887
],
[
16.64235818,
22.99698298,
26.30642754
],
[
16.65024314,
9.95054721,
13.40948547
],
[
16.39482667,
12.93842031,
16.20686743
],
[
16.19765623,
16.50941284,
19.579611
],
[
16.30127232,
19.77158327,
23.39018092
],
[
19.97127739,
22.79780693,
29.47734901
],
[
19.73015595,
9.74956792,
16.51436725
],
[
19.47937621,
12.95536996,
19.67493279
],
[
19.40277692,
16.54686786,
22.87462666
],
[
19.74287016,
19.55872536,
26.36744761
],
[
26.10215353,
26.33071073,
32.51841552
],
[
26.45473462,
13.46173159,
19.58189273
],
[
26.42150716,
16.76659774,
22.60723433
],
[
9.8631278,
19.78107995,
9.94493347
],
[
10.05909306,
23.30492367,
13.32759521
],
[
13.31422906,
26.42378873,
19.61985072
],
[
13.5026336,
13.08283558,
6.31762002
],
[
13.12035598,
16.64210275,
9.62534626
],
[
13.296989,
19.60370283,
13.067895
],
[
12.85147397,
23.00370334,
16.35419946
],
[
16.62889281,
26.29956115,
23.01851317
],
[
16.37918388,
13.13880137,
9.7778648
],
[
16.74094873,
16.74844769,
13.01599514
],
[
16.50930263,
19.48865853,
16.50063776
],
[
16.25888523,
23.19144838,
19.3892199
],
[
19.49446084,
26.05666013,
26.22541427
],
[
19.79460182,
13.28244757,
13.36380908
],
[
19.55992594,
16.56598508,
16.51444774
],
[
19.70352615,
19.67537119,
19.94589777
],
[
19.90356899,
23.07654732,
23.21314168
],
[
22.94307192,
9.95325372,
13.51186648
],
[
23.18805165,
13.27833631,
16.84599059
],
[
22.74026754,
16.36548001,
19.60445793
],
[
22.85642929,
19.71687834,
23.13344659
],
[
23.08816131,
22.73836705,
26.64131079
],
[
13.28504764,
29.66572727,
16.44071889
],
[
29.16580117,
16.47373528,
19.41155694
],
[
29.4623759,
19.67626066,
22.90128405
],
[
13.01427895,
22.83228852,
9.81874217
],
[
12.97259129,
26.02177233,
13.16820897
],
[
16.67050623,
29.46441617,
19.93792755
],
[
16.30385859,
16.32074302,
6.33242246
],
[
16.59215742,
19.81506514,
9.88640227
],
[
16.51609411,
23.37638261,
13.40046333
],
[
16.32861567,
26.45021764,
16.29808716
],
[
19.8392432,
29.59680056,
23.08499192
],
[
19.47850054,
16.14714125,
9.69349159
],
[
19.83873219,
19.70474184,
12.93680071
],
[
19.80472417,
23.12880543,
16.42177513
],
[
19.71902357,
26.02064748,
19.42057759
],
[
22.82705159,
12.90910897,
10.26550886
],
[
23.12802043,
16.36152151,
12.93206576
],
[
23.03689992,
19.50155769,
16.52064033
],
[
23.00356503,
22.9436557,
19.95525532
],
[
23.08798128,
26.23175421,
22.90479774
],
[
26.68942216,
29.2445815,
29.4391788
],
[
26.47638637,
16.4856773,
16.46514876
],
[
26.20174788,
19.85997345,
19.75585309
],
[
26.30059665,
23.18212631,
23.19540359
],
[
26.01786311,
26.19598959,
26.25793312
]
] |
[
true,
true,
true
] |
Pb125Te125
|
PbTe
|
AB
|
[
"Pb",
"Te"
] |
[
0.5,
0.5
] |
[
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 250
| 2
| 0
|
[
0,
0,
0
] |
[
"PbTe_Fan_2021_116"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4618381995974740921501040
|
4618381995974740921501040583725370154581814683861778137991573274877172795812672881862822703893976293535687832682266068307439182380327407478184959484087173
| 2025-04-16T17:06:57
|
DS_yg0yzoiwoux8_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -270.843
|
[
[
-0.454352,
-0.227718,
-0.283188
],
[
0.889955,
0.129011,
0.00964139
],
[
-0.629574,
0.446863,
0.0795214
],
[
0.508779,
0.0634298,
0.179551
],
[
0.565247,
0.22214,
-0.155227
],
[
0.0805895,
-0.58521,
0.0140871
],
[
-0.229997,
0.516074,
-0.0312503
],
[
0.165911,
-0.526676,
-0.0612206
],
[
-0.148188,
-0.367565,
-0.155906
],
[
0.588857,
-0.359178,
0.0420062
],
[
0.67621,
-0.283331,
0.00137088
],
[
-0.0109373,
-0.205884,
-0.354079
],
[
-1.0956,
0.0385976,
-0.206506
],
[
0.665862,
0.00387046,
0.273879
],
[
0.359533,
0.110935,
-0.19823
],
[
0.122095,
0.397154,
-0.0614459
],
[
0.111891,
-0.115325,
-0.0185865
],
[
-0.181105,
0.651248,
0.156258
],
[
-0.54117,
-0.028915,
-0.0162467
],
[
0.656153,
0.120782,
-0.0767604
],
[
-0.0111149,
-0.302547,
-0.0558804
],
[
-0.341841,
0.252281,
0.185618
],
[
0.139738,
-0.754118,
-0.149862
],
[
0.0308124,
-0.402973,
-0.0784859
],
[
-0.273562,
0.369467,
0.020436
],
[
-0.177621,
0.153764,
0.0994699
],
[
-0.0856386,
0.30705,
-0.0434377
],
[
0.045561,
0.107316,
0.172814
],
[
0.0432103,
0.598418,
0.268654
],
[
-0.29269,
-0.235736,
-0.188186
],
[
-0.301761,
-0.341344,
-0.166183
],
[
-0.351086,
0.11655,
0.251982
],
[
-0.854051,
-0.785731,
-0.0690089
],
[
0.594773,
-0.199049,
0.303065
],
[
0.0280374,
0.540476,
0.0107618
],
[
-0.310743,
0.0983397,
-0.137243
],
[
0.00300164,
-0.0179809,
0.368111
],
[
-0.0396058,
-0.490915,
-0.151563
],
[
0.225166,
0.223516,
0.0468174
],
[
-0.368609,
0.681734,
0.161581
],
[
-0.0983311,
0.476571,
-0.0991035
],
[
-0.358118,
0.0766374,
0.226243
],
[
0.385727,
0.900054,
-0.0466791
],
[
-0.674495,
-0.0497758,
0.140813
],
[
-0.593345,
-0.104681,
-0.133062
],
[
0.850943,
-0.595267,
0.116587
],
[
0.143939,
0.176213,
-0.0253429
],
[
-0.312777,
0.141944,
0.227435
],
[
0.749958,
-0.0802501,
-0.154397
],
[
0.00174284,
-0.160484,
-0.0723543
],
[
-0.77931,
-0.00543366,
-0.170423
],
[
0.193706,
0.286236,
0.0876823
],
[
0.734239,
0.619771,
0.047707
],
[
-0.468428,
-0.175399,
0.0286394
],
[
-0.00596711,
0.21582,
-0.0888844
],
[
0.180935,
0.324288,
0.0861075
],
[
0.0214303,
-0.847466,
-0.11076
],
[
0.0979508,
-0.0431902,
-0.0598767
],
[
0.478012,
-0.389609,
0.13887
],
[
-0.349946,
-0.684799,
-0.126329
]
] |
[
[
-0.243553,
-0.16957,
-0.393215
],
[
-0.16957,
-0.100784,
-0.424828
],
[
-0.393215,
-0.424828,
0.411738
]
] | true
| null | null | null | null | null | 1.162557
| 0.559809
| null |
CO_6755727637675579548909609
|
6755727637675579548909609855838857721970256165668166948585769650320745082879543120659717409217633019205453436711565114508052621961534837919381883101349018
|
10530865083895854194373861436529028470386816626847717377676385027031179326610236410620132318797772867875606596749338661943626735075810134258908330255904424
|
[
[
20.31690006012506,
0,
0
],
[
0,
19.54989644905522,
0
],
[
0,
0,
15.000007948190452
]
] |
[
[
0.05557688011447211,
0.0775557025995154,
7.3438401534730815
],
[
2.2473701536707815,
19.47589417227622,
7.7026101965648115
],
[
3.35861925597937,
1.8692299780617276,
7.156670711669179
],
[
5.588199931957506,
1.9341506005138513,
7.488579781191418
],
[
20.248182209051702,
3.9120597403772006,
7.264640813658701
],
[
2.227079665580735,
3.902909008590121,
7.542799492381874
],
[
3.4063395908405916,
5.836840186583322,
7.293159646273099
],
[
5.6466293048404195,
5.913780287111017,
7.77726058245573
],
[
0.008193805794248436,
7.873249808479796,
7.352810064849627
],
[
2.22991996820914,
7.810880988675224,
7.722220068502845
],
[
3.3673392694851754,
9.78125052692626,
7.439500245716174
],
[
5.676990880290271,
9.842719308058168,
7.886660994209484
],
[
0.04676137717838384,
11.707701022317325,
7.5858692888193335
],
[
2.2307895315317134,
11.69169943182997,
7.810620932354455
],
[
3.3360207680424927,
13.604600586570939,
7.383340270569976
],
[
5.608579814407817,
13.740599883883407,
7.640749299261742
],
[
20.24931386038505,
15.697399764584288,
7.457669649439944
],
[
2.2286907957555027,
15.553700362149028,
7.559999779972776
],
[
3.3892896483101347,
17.530699304889684,
7.206390229496317
],
[
5.631300203745056,
17.580099847385878,
7.490249830376361
],
[
6.807660907366333,
0.024211649801651036,
7.158220891143766
],
[
9.125930947176933,
0.010900016882257094,
7.3288991051688654
],
[
10.18680023240643,
2.0769398058264166,
7.239240625203534
],
[
12.435300005720554,
1.9616393662952007,
7.680919874060622
],
[
6.744899971390601,
3.906899247761929,
7.279080034531432
],
[
8.979880879404718,
3.913760264912233,
7.7541297917372765
],
[
10.105999920867312,
5.875480898807675,
7.443549403898157
],
[
12.358199401682384,
5.776980503936175,
7.719859244715856
],
[
6.804739337137687,
7.845259215266962,
7.326989316563213
],
[
9.063570254132385,
7.89528958166502,
7.911900679154178
],
[
10.17739960274861,
9.869730626688105,
7.524890144978873
],
[
12.426600309114809,
9.741640698569041,
7.740159891255935
],
[
6.809810435392694,
11.84140044654299,
7.391570646784333
],
[
9.036829150273249,
11.847099337009855,
7.546019721041404
],
[
10.262200311909565,
13.724399187775465,
7.251010205408363
],
[
12.538599252386254,
13.656500107774526,
7.730539839077466
],
[
6.73895930981302,
15.630900518997493,
6.900360827270665
],
[
8.981429027189298,
15.668799664369649,
7.545800298520754
],
[
10.138799524324378,
17.532200723804127,
6.9534590455778025
],
[
12.38060081568868,
17.46789976680384,
7.48468096806988
],
[
13.483201013641672,
19.45828957837412,
7.305859740500684
],
[
15.754699517823859,
19.484532918181785,
7.569839254671893
],
[
16.855800328552416,
1.8828890299721501,
7.325439137088626
],
[
19.167599435693862,
1.9696300030888483,
7.599930615350945
],
[
13.57740032077044,
3.9009301425242646,
7.3050897299884054
],
[
15.773799435570382,
3.9431994530993544,
7.641659496384436
],
[
16.88620050611238,
5.908560875485571,
7.35028061079214
],
[
19.18349944168092,
5.8930692391897255,
7.502990558404064
],
[
13.443800449355072,
7.756669404244793,
7.509390381923005
],
[
15.75000021883995,
7.854800031535197,
7.806939510063561
],
[
17.04290069289611,
9.752999877392657,
7.530010003794025
],
[
19.242899962386705,
9.746010863771973,
7.995659131342049
],
[
13.551699442194383,
11.632199358313887,
7.298899170540084
],
[
15.84199920569221,
11.689200453122575,
7.777189473305519
],
[
16.93279934809028,
13.658700428051038,
7.477529419248716
],
[
19.18719914918187,
13.663099036914055,
7.7878599092170955
],
[
13.660900748327549,
15.647601010846914,
7.319309528340486
],
[
15.882399361461768,
15.683799631684039,
7.833339290001686
],
[
16.966100778978834,
17.619400858862186,
7.220140707457009
],
[
19.208099144273717,
17.746800012379204,
7.825689977129049
]
] |
[
true,
true,
true
] |
Si60
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 60
| 1
| 0
|
[
0,
0,
0
] |
[
"Silicene_Fan_2021_216"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4623607983576769263990554
|
4623607983576769263990554119667908033379394591244745634823297810832139182644214878842356443906152157069692775167306391674492642119459688746170122052363373
| 2025-04-16T17:32:46
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -988.55001
|
[
[
0.798965,
-0.0916362,
0.095355
],
[
-0.204695,
-0.342219,
0.258514
],
[
0.165766,
-0.37523,
-0.458945
],
[
0.593011,
-0.568849,
0.513083
],
[
0.697355,
-0.668006,
-0.889694
],
[
-0.700267,
-0.509699,
0.33476
],
[
0.42274,
0.0471308,
0.0445351
],
[
0.321123,
0.0896354,
-0.378205
],
[
-2.11613,
-1.81985,
1.28254
],
[
0.780507,
-0.696047,
-0.644066
],
[
-0.0988667,
0.622437,
-0.938609
],
[
-0.250572,
-0.770465,
0.411041
],
[
1.82843,
-1.86948,
-0.448595
],
[
-0.0959718,
-0.861954,
1.18015
],
[
1.09082,
0.30871,
-0.936221
],
[
0.172049,
0.383326,
0.402981
],
[
0.112542,
0.114626,
-0.475939
],
[
-0.00627555,
-0.864676,
-0.1059
],
[
0.650223,
0.644037,
0.492386
],
[
-0.709708,
0.381943,
-0.390665
],
[
0.11065,
-0.552284,
1.18524
],
[
0.136958,
1.0292,
-0.89915
],
[
0.17153,
0.908863,
0.0393916
],
[
-0.136261,
-0.0448849,
0.828548
],
[
0.146,
-0.108016,
-0.987909
],
[
-1.11707,
-0.731692,
1.09706
],
[
0.484966,
1.1156,
-0.651194
],
[
-0.509153,
0.103728,
0.604341
],
[
-2.12037,
-0.0639902,
-0.497743
],
[
0.897624,
1.80137,
-0.896285
],
[
0.453149,
0.129515,
0.710275
],
[
-0.760437,
-1.55237,
-0.320485
],
[
-0.0258535,
0.871547,
-0.860234
],
[
0.312747,
0.366192,
0.109916
],
[
-0.788773,
0.468787,
0.0550732
],
[
0.65942,
-1.32079,
0.215983
],
[
-1.27665,
0.74211,
0.0654483
],
[
-1.47135,
0.185013,
0.975217
],
[
0.877841,
1.2189,
-0.771691
],
[
0.414417,
-0.654258,
0.662537
],
[
-0.699039,
0.0129745,
-0.0532871
],
[
0.232815,
0.520396,
-0.868245
],
[
1.05928,
0.607184,
0.995471
],
[
-0.723943,
0.378238,
0.579983
],
[
-0.042432,
0.188478,
0.385924
],
[
-0.697621,
-0.133751,
-0.959749
],
[
-0.287089,
0.948131,
0.357106
],
[
0.0336934,
-0.776962,
-0.251426
],
[
-0.292135,
0.488079,
0.436252
],
[
-0.0225754,
-0.523871,
0.196552
],
[
0.681662,
-0.987222,
-0.985605
],
[
1.14128,
0.168884,
-0.157759
],
[
-1.5581,
-0.797217,
-0.476474
],
[
0.353088,
-0.0233728,
-0.000849456
],
[
0.974485,
-1.3414,
-0.40405
],
[
-0.121917,
0.434262,
0.331435
],
[
0.146981,
1.20097,
-0.297881
],
[
-0.631165,
1.20918,
-1.14964
],
[
-0.672996,
0.521048,
1.43172
],
[
-0.0775574,
0.592327,
1.10088
],
[
0.848404,
0.54894,
-0.524207
],
[
1.18789,
-0.278998,
0.358487
],
[
-0.419309,
0.0141272,
0.39146
],
[
0.963533,
0.167141,
-0.315926
],
[
0.473737,
-0.10282,
-0.0326314
],
[
0.219676,
0.729629,
0.507306
],
[
-0.223955,
0.193532,
-0.348213
],
[
-0.684053,
0.244751,
0.241428
],
[
-0.409985,
-0.349738,
-0.846937
],
[
-0.0801214,
-0.393285,
-1.57078
],
[
0.0251311,
0.338096,
1.17329
],
[
0.75925,
0.043983,
0.00035207
],
[
-1.01317,
-0.688881,
0.694149
],
[
-0.09437,
0.339454,
0.119897
],
[
0.568839,
0.745119,
-0.0759985
],
[
0.151891,
-0.587609,
0.242059
],
[
-0.36897,
-0.0776832,
0.519158
],
[
-0.0225172,
-0.350584,
-0.605409
],
[
0.325099,
0.473096,
-0.175973
],
[
-0.889096,
-0.627583,
-0.23265
],
[
0.253882,
0.833583,
0.0772919
],
[
-0.218789,
-0.934159,
1.03142
],
[
-0.473755,
0.265937,
0.257272
],
[
0.522606,
-0.102424,
0.655335
],
[
-1.03087,
1.07412,
-0.182604
],
[
-0.0292097,
-0.0662569,
-0.450042
],
[
0.16171,
-0.716789,
-0.159251
],
[
-1.16905,
-0.705995,
-0.726568
],
[
1.00185,
-0.371332,
-0.842237
],
[
-0.0400763,
0.272138,
0.0438279
],
[
0.141738,
0.0117296,
-0.21762
],
[
0.968005,
0.0355466,
0.428544
],
[
-0.756861,
-0.272279,
0.327553
],
[
-0.100882,
-0.317437,
0.0351373
],
[
0.0922713,
-0.418795,
0.402283
],
[
-1.4252,
-0.274134,
-0.817495
],
[
0.316597,
0.291958,
1.3206
],
[
0.228067,
-0.611037,
-0.402892
],
[
1.07154,
-0.655565,
-0.475977
],
[
-0.187632,
-0.0389257,
0.464671
],
[
1.15186,
-0.533369,
-0.756854
],
[
0.388922,
0.181836,
-0.0888517
],
[
0.510999,
-0.0712667,
-0.393617
],
[
-0.143881,
-0.370852,
0.846101
],
[
0.297276,
-1.17426,
1.84303
],
[
-0.253379,
0.496619,
-0.70229
],
[
0.46692,
0.14071,
-0.861486
],
[
-1.34928,
0.320085,
-0.463597
],
[
-0.532782,
-0.333464,
-0.236292
],
[
0.701058,
-1.10685,
-0.873145
],
[
0.4286,
0.812995,
-0.34609
],
[
-1.28112,
-1.5384,
1.25106
],
[
0.344679,
0.546785,
0.639602
],
[
0.548933,
1.6313,
1.34746
],
[
-1.06806,
-0.241573,
-0.772189
],
[
-0.0506216,
-0.156071,
0.167429
],
[
-0.306609,
0.754603,
0.576905
],
[
1.6181,
-0.223611,
-0.39532
],
[
-0.523926,
-0.012244,
0.201617
],
[
0.267833,
0.721663,
-0.638999
],
[
0.298253,
0.0861569,
-0.540204
],
[
-0.617071,
0.810853,
-0.888774
],
[
-1.14092,
0.997101,
0.298205
],
[
0.0405044,
1.12127,
1.64085
],
[
-0.700888,
-0.206311,
-0.960221
],
[
-0.0322932,
0.0259011,
-0.000361256
],
[
0.830665,
0.963909,
0.420928
],
[
1.43742,
-0.239619,
0.185745
],
[
0.0639013,
-0.576234,
0.329058
],
[
-0.825978,
0.311594,
-0.73881
],
[
-1.43474,
0.193486,
1.22098
],
[
-0.419044,
-0.22783,
-3.06886
],
[
1.53522,
0.712562,
1.50683
],
[
0.663389,
-0.0645681,
0.21301
],
[
-1.05491,
-1.19477,
1.51506
],
[
-0.2031,
-0.25266,
-0.784479
],
[
-0.51132,
-0.343329,
-0.143372
],
[
-0.780442,
-0.115471,
0.177052
],
[
0.145603,
-0.159848,
-1.07886
],
[
0.411148,
-0.59733,
-0.226436
],
[
1.1923,
-0.177233,
0.616217
],
[
0.0263039,
-0.802061,
-0.114201
],
[
1.1802,
0.379266,
-0.998838
],
[
-0.0605536,
0.813284,
0.553974
],
[
-0.174776,
-0.148457,
-0.566252
],
[
0.170698,
0.923361,
0.126862
],
[
-1.14445,
-1.01925,
-0.298354
],
[
0.436799,
-0.103553,
-0.580902
],
[
0.409829,
0.0164165,
-0.381678
],
[
0.88584,
-0.699594,
-0.844563
],
[
0.430422,
-0.133549,
0.121853
],
[
0.750991,
0.391958,
0.539108
],
[
-0.623263,
-0.442676,
-0.543113
],
[
0.0986099,
-0.00545767,
0.421111
],
[
0.887626,
-1.55276,
-0.539188
],
[
-0.823442,
0.484931,
0.715381
],
[
0.275142,
-0.204866,
0.247218
],
[
-0.535351,
0.379543,
-0.725451
],
[
-0.896697,
0.73903,
0.0260848
],
[
-0.118472,
0.0112839,
0.386135
],
[
0.411502,
-0.380076,
0.943943
],
[
-0.256907,
0.579288,
-0.0537793
],
[
1.15491,
-0.605398,
-0.0266327
],
[
-0.103467,
0.437296,
0.894281
],
[
-1.61576,
-1.31216,
-0.991504
],
[
-0.53442,
1.17075,
0.0469214
],
[
0.260921,
0.249203,
0.0806814
],
[
-0.486582,
0.418186,
0.359872
],
[
0.438307,
0.157525,
0.323165
],
[
0.367333,
-0.667962,
-1.28833
],
[
-1.0427,
0.840692,
0.965518
],
[
-0.0700338,
0.183276,
0.187964
],
[
0.617029,
0.676044,
-0.906481
],
[
0.576188,
-0.753732,
-0.237951
],
[
0.780867,
0.739296,
-0.422474
],
[
0.164342,
-0.0130716,
-0.849803
],
[
0.0964106,
-1.40136,
0.0754444
],
[
0.272376,
-0.609514,
0.533898
],
[
0.036663,
0.709273,
-0.94368
],
[
-0.882982,
-0.73733,
-0.264613
],
[
-0.170973,
0.226651,
0.616672
],
[
0.860377,
0.310245,
-0.363297
],
[
-0.640788,
-0.0939025,
-1.16329
],
[
0.38938,
-0.363509,
-0.00216164
],
[
0.309119,
-0.851375,
-0.829779
],
[
0.408178,
-0.534214,
0.281191
],
[
0.0381332,
-0.138136,
-0.146995
],
[
0.989424,
0.582261,
0.851623
],
[
-0.00654808,
-0.201154,
-0.2993
],
[
-1.76431,
-0.346824,
0.530766
],
[
-0.010093,
1.27719,
-0.365559
],
[
-0.0629808,
-0.327731,
0.359986
],
[
-0.710822,
-0.305261,
0.422157
],
[
-0.34369,
0.0485818,
1.5217
],
[
0.001854,
0.397333,
-0.169663
],
[
0.638144,
-0.476052,
-0.332259
],
[
-0.397986,
0.973067,
0.00137098
],
[
-0.193551,
0.285831,
-0.0247568
],
[
0.450011,
-1.41942,
0.981476
],
[
-0.736827,
-1.21899,
0.706696
],
[
0.342081,
-0.131428,
0.37297
],
[
0.240609,
1.59082,
0.237635
],
[
0.638705,
-1.53792,
-1.63459
],
[
-1.08383,
-0.167131,
-0.959235
],
[
0.182658,
0.50692,
1.33155
],
[
0.603954,
0.544677,
-0.51512
],
[
0.269032,
0.0366242,
0.789744
],
[
-1.15978,
1.17747,
-1.46735
],
[
1.09023,
0.490817,
1.69613
],
[
-1.0459,
1.60607,
0.170377
],
[
-0.949618,
0.597972,
-0.347665
],
[
0.865886,
0.316557,
-0.941796
],
[
-0.673632,
0.287007,
-0.110547
],
[
0.917916,
-0.0131937,
0.809967
],
[
0.224323,
0.0621984,
0.62133
],
[
-0.279936,
-0.701581,
0.334191
],
[
-0.0524313,
0.456962,
0.514875
]
] |
[
[
0.163227,
0.466321,
0.36087
],
[
0.466321,
0.289337,
0.377701
],
[
0.36087,
0.377701,
0.462498
]
] | true
| null | null | null | null | null | 3.105705
| 1.099493
| null |
CO_1184329263241055382722560
|
11843292632410553827225601663900016655314748515368187762370207213082013590114748248110438743899425379152828681823608252039639044303885214123437913040212580
|
11806404374817314023935393254055141475761818665023338349617522870103257728522979225963464702179518124418225321021413488304823733669423756621468666585437360
|
[
[
16.25472,
0,
0
],
[
0,
16.25472,
0
],
[
0,
0,
16.25472
]
] |
[
[
-1.30083273,
-1.34016915,
-1.63499727
],
[
-0.06129655,
0.08909212,
0.02701534
],
[
1.2623253,
1.52040149,
1.44753158
],
[
2.69005863,
2.70086802,
0.0136052
],
[
4.00373259,
4.06361498,
1.45777205
],
[
2.72889116,
0.14804799,
2.65969481
],
[
3.99391474,
1.52760233,
4.02130394
],
[
-0.06796098,
2.89244615,
2.80923824
],
[
1.40624459,
4.27918508,
4.07374167
],
[
-0.06417363,
0.17860686,
5.44373824
],
[
1.39468749,
1.4210689,
6.78662193
],
[
2.71123853,
2.91521901,
5.40815666
],
[
3.958642,
4.24074266,
6.84777219
],
[
2.69210673,
0.00055266,
8.00419799
],
[
3.94705238,
1.2144389,
9.58313272
],
[
-0.01132954,
2.69695063,
8.09094943
],
[
1.40774003,
3.92912343,
9.55467071
],
[
0.06628675,
-0.11196251,
10.79263018
],
[
1.36591663,
1.06487922,
12.23681329
],
[
2.70307866,
2.51749852,
10.97664987
],
[
3.97657096,
4.01225007,
12.18032814
],
[
2.74651127,
-0.25749102,
13.64261901
],
[
4.0170127,
1.19909444,
14.94143615
],
[
0.06498637,
2.5053725,
13.53631314
],
[
1.33072516,
3.95943848,
14.96676101
],
[
0.22561551,
5.47795442,
0.0099804
],
[
1.40083177,
6.73793904,
1.54697796
],
[
2.86717006,
8.07836827,
0.08478462
],
[
4.24786223,
9.55689761,
1.46884152
],
[
2.75285062,
5.36127804,
2.81226162
],
[
4.10049694,
6.80377066,
4.04828678
],
[
0.06023999,
8.20404977,
2.88493647
],
[
1.39272066,
9.45077054,
4.22892548
],
[
-0.04315628,
5.44900477,
5.47499606
],
[
1.46798002,
6.76472682,
6.75273084
],
[
2.81401713,
8.22688765,
5.45243451
],
[
4.31904165,
9.54568185,
6.63421768
],
[
2.72273062,
5.4401622,
8.18230095
],
[
4.11580889,
6.70705508,
9.45585827
],
[
0.05100731,
8.13930722,
8.07167133
],
[
1.57119749,
9.43196383,
9.34217275
],
[
0.10268107,
5.27730616,
10.90829877
],
[
1.32960359,
6.75329975,
12.12231504
],
[
2.84327562,
8.05843999,
10.77595284
],
[
4.13094203,
9.41195427,
12.21563339
],
[
2.67175582,
5.35207787,
13.61326298
],
[
4.04931083,
6.57776503,
14.95047378
],
[
0.04089688,
8.20388722,
13.53506152
],
[
1.41378678,
9.3943179,
15.00328536
],
[
-0.04730124,
10.86285057,
0.03958024
],
[
1.20518996,
12.27119202,
1.50741397
],
[
2.6162622,
13.53819868,
0.13892909
],
[
4.17377322,
15.04762824,
1.37523059
],
[
2.63454876,
10.84207704,
2.75447609
],
[
3.99396351,
12.29617553,
4.0294313
],
[
-0.10125065,
13.6475767,
2.72263309
],
[
1.27737717,
14.98062628,
4.03476285
],
[
-0.05347803,
10.74011118,
5.4634227
],
[
1.37622212,
12.15908322,
6.52766799
],
[
2.64651224,
13.59149791,
5.24398398
],
[
4.00846272,
14.84857294,
6.71329689
],
[
2.74043201,
10.87281472,
7.9048979
],
[
4.22149708,
12.11319615,
9.33240367
],
[
-0.11818807,
13.43202285,
8.03350525
],
[
1.34893045,
14.76351199,
9.39092066
],
[
0.04852034,
10.67421455,
10.64370444
],
[
1.49948167,
11.96093818,
12.14632327
],
[
2.86954325,
13.40624287,
10.77093013
],
[
4.16052562,
14.74759862,
12.30500184
],
[
2.79231708,
10.75943805,
13.75303732
],
[
4.11548379,
12.12400553,
15.01025864
],
[
0.00908639,
13.30117236,
13.46386585
],
[
1.31921682,
14.8224516,
14.9132017
],
[
5.51660815,
-0.06654682,
-0.06760338
],
[
6.77431711,
1.29530613,
1.32300417
],
[
8.06677866,
2.81009974,
-0.05638762
],
[
9.39020545,
4.16572713,
1.32505226
],
[
8.11333218,
-0.01220729,
2.74878694
],
[
9.40130743,
1.33218809,
4.08960628
],
[
5.50118242,
2.7495184,
2.67911921
],
[
6.69850509,
4.04383299,
4.11129007
],
[
5.35789706,
0.14042453,
5.29138275
],
[
6.74479854,
1.37212593,
6.76128082
],
[
8.06131707,
2.72393347,
5.38447353
],
[
9.46162869,
4.04944087,
6.77521112
],
[
8.13061094,
0.12581153,
8.19782421
],
[
9.40403822,
1.54359698,
9.54800627
],
[
5.37925576,
2.7218041,
8.21141316
],
[
6.62404222,
4.06460652,
9.55959589
],
[
5.38564387,
-0.08668642,
10.91333773
],
[
6.66459775,
1.36508764,
12.24986583
],
[
7.95067119,
2.77334782,
10.90387749
],
[
9.46471709,
4.11398836,
12.21379661
],
[
8.11853369,
0.11924463,
13.55416082
],
[
9.50910873,
1.48610403,
14.85873214
],
[
5.38632657,
2.68526349,
13.64798306
],
[
6.63899656,
4.09885521,
14.87519817
],
[
5.37195739,
5.43624481,
0.15068125
],
[
6.69728599,
6.89232637,
1.37927801
],
[
8.19990482,
8.1156566,
-0.0211799
],
[
9.51201832,
9.54217083,
1.32677527
],
[
7.98982881,
5.46672241,
2.74758409
],
[
9.41083269,
6.83928722,
4.06710975
],
[
5.4870083,
8.21181953,
2.74530842
],
[
6.88918921,
9.68282292,
3.84882511
],
[
5.44008093,
5.44131628,
5.5283278
],
[
6.83681651,
6.81443376,
6.80341306
],
[
8.26848348,
8.23761577,
5.47033096
],
[
9.56156271,
9.54738859,
6.89505717
],
[
7.98566761,
5.43500945,
8.24167945
],
[
9.3698708,
6.63524172,
9.58414052
],
[
5.58071676,
8.26692303,
7.98602521
],
[
6.83974236,
9.43973358,
9.42770509
],
[
5.27233222,
5.27091805,
10.80036743
],
[
6.75061773,
6.71541,
12.2289135
],
[
8.05991917,
8.04727299,
10.82926832
],
[
9.49457701,
9.28994634,
12.13141769
],
[
8.00501072,
5.44889098,
13.6334676
],
[
9.56629283,
6.78644313,
14.86555912
],
[
5.35887234,
7.94712766,
13.64528478
],
[
6.73655739,
9.35137293,
14.94268777
],
[
5.60186415,
10.76442824,
0.11578237
],
[
6.9564675,
12.20420632,
1.29257533
],
[
8.24770995,
13.47049778,
-0.15401347
],
[
9.56276556,
14.93234976,
1.39862113
],
[
8.29944872,
10.97148087,
2.63298831
],
[
9.48796134,
12.25446592,
4.10275635
],
[
5.34401553,
13.55609513,
2.63539401
],
[
6.71521495,
14.92958646,
4.05587773
],
[
5.60049876,
10.95537244,
5.3158461
],
[
6.94333369,
12.19827335,
6.69975671
],
[
8.16897208,
13.66220594,
5.6032133
],
[
9.42499055,
14.98537266,
6.80279538
],
[
8.13595875,
10.88451812,
8.14863743
],
[
9.52837057,
12.23658573,
9.47900499
],
[
5.53086354,
13.60268116,
8.10190511
],
[
6.8075255,
14.99197208,
9.4945445
],
[
5.54471256,
10.78164199,
10.81166446
],
[
6.80256781,
12.11241592,
12.27239487
],
[
8.01265044,
13.54172596,
10.82808173
],
[
9.25498244,
15.00648754,
12.05090806
],
[
8.10253904,
10.68595046,
13.51906688
],
[
9.4084595,
12.02922426,
14.83223694
],
[
5.4818393,
13.37558647,
13.60965443
],
[
6.87392603,
14.85702539,
14.87316633
],
[
10.84284101,
0.02511354,
-0.03350098
],
[
12.21041563,
1.55692585,
1.38722657
],
[
13.5055267,
2.87497233,
0.03608548
],
[
14.86640436,
4.25426659,
1.41312034
],
[
13.3801703,
0.1561916,
2.82082785
],
[
14.83594302,
1.45765827,
4.04776663
],
[
10.66446172,
2.7562316,
2.68638506
],
[
12.12564726,
4.17348063,
4.10825044
],
[
10.80818595,
0.0781852,
5.45123166
],
[
12.14762364,
1.54003719,
6.81389735
],
[
13.54790275,
2.78389713,
5.3638788
],
[
14.83604055,
4.10595853,
6.79678113
],
[
13.6076551,
-0.01804274,
8.09124201
],
[
15.05282975,
1.21258586,
9.42907049
],
[
10.77866738,
2.78176776,
8.12953813
],
[
12.14778619,
4.09584809,
9.42708741
],
[
10.76068966,
-0.01674236,
10.72710741
],
[
12.0940806,
1.40658594,
12.00682526
],
[
13.65191671,
2.66483131,
10.68291082
],
[
15.14489648,
4.00043288,
12.27504439
],
[
13.45265009,
-0.20580101,
13.32841527
],
[
14.70650668,
1.32318297,
14.84909309
],
[
10.9164749,
2.73805882,
13.4635245
],
[
12.17967795,
4.18112035,
14.84138835
],
[
10.81223338,
5.53096106,
0.11683893
],
[
12.30488806,
6.84120528,
1.25582341
],
[
13.723535,
8.07402826,
-0.08850695
],
[
14.897012,
9.39106695,
1.4753109
],
[
13.4388986,
5.58070051,
2.78058117
],
[
14.78449683,
6.7987317,
4.21161421
],
[
10.8796417,
8.20263561,
2.78158896
],
[
12.21101705,
9.68132749,
4.1010496
],
[
10.76130734,
5.54637054,
5.44344565
],
[
12.12712644,
6.78367983,
6.95225753
],
[
13.4977732,
8.24062289,
5.52647476
],
[
14.87568581,
9.47494131,
6.82760008
],
[
13.53044518,
5.44848462,
8.23312946
],
[
15.07896734,
6.71979878,
9.59740437
],
[
10.69147706,
8.08925894,
8.27277473
],
[
12.11664215,
9.39400906,
9.57274596
],
[
10.82639124,
5.41886852,
10.85672254
],
[
12.2904051,
6.65130139,
12.21712883
],
[
13.48314395,
7.95549885,
10.73757545
],
[
14.90726873,
9.40520856,
12.05204589
],
[
13.84221071,
5.40176855,
13.5057055
],
[
15.10728306,
6.67134346,
14.913348
],
[
10.95145505,
8.07310174,
13.46991261
],
[
12.42276729,
9.39825154,
14.71793375
],
[
10.95013842,
10.71706199,
-0.29518572
],
[
12.13258803,
12.06743911,
1.26552748
],
[
13.35513803,
13.60494056,
-0.02088732
],
[
14.76120382,
14.93290242,
1.40520429
],
[
13.56649815,
10.86668669,
2.66440868
],
[
14.80538415,
12.3239711,
4.00951927
],
[
10.97361024,
13.62143911,
2.64376519
],
[
12.1524838,
14.9472716,
4.13313642
],
[
10.8188653,
10.83206413,
5.48479766
],
[
12.13634287,
12.28949484,
6.95451693
],
[
13.54387158,
13.55580255,
5.52793769
],
[
14.93171583,
14.90752881,
6.63938668
],
[
13.38060917,
10.70241649,
8.1803829
],
[
14.77428887,
12.09349543,
9.39461048
],
[
10.82322157,
13.53288339,
8.2353401
],
[
12.1223313,
14.93215471,
9.32593429
],
[
10.83559141,
10.66815154,
10.85140725
],
[
12.09884323,
12.11656087,
12.17260715
],
[
13.36601244,
13.46536128,
10.81771122
],
[
14.99091552,
14.67747575,
12.04866491
],
[
13.52038351,
10.79089093,
13.291322
],
[
14.76442225,
12.09742907,
14.81013052
],
[
10.62387368,
13.54767519,
13.36344419
],
[
11.98684821,
14.82419086,
14.73779702
]
] |
[
true,
true,
true
] |
Si217
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 217
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_1521"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4617986078454284447985363
|
4617986078454284447985363397882225579348234183745589803676545715242398147227069861910459167467976161513886660267089430822540752891287306644060370960888797
| 2025-04-17T17:45:49
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -4.15463
|
[
[
-6.71484e-7,
-0.00000671833,
-1.88593e-7
]
] |
[
[
-0.0498071,
-0.157866,
0.165691
],
[
-0.157866,
0.0665304,
-0.0170692
],
[
0.165691,
-0.0170692,
0.125425
]
] | true
| null | null | null | null | null | 0.000007
| 0.000007
| null |
CO_4026005354015405281561521
|
4026005354015405281561521339774717050442023859625509634120366453661034956438021255024482401897751894852511919889658892446884855391448667064856611106649938
|
4026005354015405281561521339774717050442023859625509634120366453661034956438021255024482401897751894852511919889658892446884855391448667064856611106649938
|
[
[
2.50061,
0,
0
],
[
-1.17019,
2.19004,
0
],
[
0.331018,
0.010881,
2.56479
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Si
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14
] | 1
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_1772"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4617269767221199646957249
|
4617269767221199646957249365690971566955321577479186961025912907032717796973203983277440749706287961994492150195123205289531650445908603928705540917873198
| 2025-04-16T16:50:51
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -270.08
|
[
[
0.050945,
-0.0160403,
0.0340307
],
[
-0.0115893,
0.154371,
-0.231862
],
[
-0.351204,
-0.202978,
-0.292482
],
[
-0.0583463,
0.00284854,
0.197777
],
[
-0.158484,
0.159376,
-0.266866
],
[
0.0515981,
0.204861,
0.098842
],
[
0.074655,
0.0265091,
-0.343026
],
[
0.0927159,
0.196468,
0.333738
],
[
-0.145231,
-0.262777,
0.173957
],
[
0.191461,
0.0517491,
-0.137645
],
[
0.0712845,
-0.0901356,
0.11985
],
[
-0.122921,
-0.046193,
-0.391945
],
[
0.0550592,
0.0335998,
-0.00723544
],
[
-0.198454,
-0.208951,
-0.262742
],
[
0.144678,
-0.0232773,
-0.0765409
],
[
-0.21811,
0.0116295,
0.0155049
],
[
-0.0000955518,
-0.0774832,
0.246709
],
[
0.441514,
-0.0339786,
-0.0720463
],
[
0.0897691,
0.0675083,
0.113928
],
[
0.0856192,
0.186785,
0.131428
],
[
-0.0300323,
0.0455734,
-0.230865
],
[
-0.273864,
0.356871,
-0.163015
],
[
0.0135978,
-0.430712,
0.0741543
],
[
0.0516357,
0.0308433,
-0.0741508
],
[
0.218473,
0.0633112,
0.395049
],
[
-0.117262,
-0.0254537,
0.0515841
],
[
-0.0968294,
0.126527,
-0.253739
],
[
-0.136179,
-0.225064,
0.175541
],
[
0.0106845,
-0.0649534,
0.304768
],
[
0.265483,
0.00825448,
-0.137431
],
[
-0.340712,
0.145877,
-0.288038
],
[
-0.026725,
-0.086289,
0.0586588
],
[
0.124242,
0.166496,
-0.266545
],
[
-0.38339,
0.0605085,
-0.319366
],
[
0.0809059,
-0.11996,
0.183543
],
[
0.0896578,
0.213072,
0.0648134
],
[
0.128169,
-0.0116704,
-0.267041
],
[
0.0311059,
-0.146124,
0.383857
],
[
-0.214861,
0.155864,
-0.0631485
],
[
-0.072428,
0.0460476,
0.0266259
],
[
-0.125836,
0.201153,
-0.196026
],
[
-0.075179,
-0.0334225,
0.250661
],
[
-0.0633295,
-0.191258,
0.00477557
],
[
0.117304,
-0.014134,
0.0967177
],
[
-0.146506,
-0.152548,
0.213189
],
[
-0.111255,
0.590476,
0.150449
],
[
0.178818,
0.0675646,
-0.113071
],
[
0.262221,
-0.225578,
-0.0651503
],
[
-0.0635279,
0.0103336,
0.128307
],
[
0.339487,
-0.249615,
0.0937635
],
[
-0.127299,
-0.0984501,
-0.0629053
],
[
0.117792,
0.0940956,
0.106537
],
[
-0.188821,
-0.109212,
-0.101456
],
[
-0.143869,
-0.346107,
0.196691
],
[
0.132743,
0.238594,
0.19566
],
[
-0.135001,
-0.081149,
-0.123195
],
[
0.101681,
-0.0358223,
0.0986745
],
[
-0.0311676,
-0.000241724,
0.0388778
],
[
0.0318623,
-0.0996131,
-0.0838944
],
[
0.0941635,
0.145124,
0.0969238
],
[
-0.0231024,
0.0320912,
0.16185
],
[
0.372199,
-0.187848,
0.156852
],
[
0.155663,
-0.132841,
-0.0637139
],
[
-0.0755695,
0.135494,
-0.219141
]
] |
[
[
-0.0128683,
-0.0250784,
-0.00914675
],
[
-0.0250784,
-0.0590709,
-0.0429802
],
[
-0.00914675,
-0.0429802,
-0.0328927
]
] | true
| null | null | null | null | null | 0.619415
| 0.276536
| null |
CO_3330152334109619887962108
|
3330152334109619887962108021405906051537914949808234892900403506802127747288025726806997764411546707333887822115221824708651983676256569831441778451669546
|
5713658805884433104579008423912105569799462109603635185517302492463497203490154963458455922834372834817910274399305859210580052049383024515223398897180743
|
[
[
5.10695,
-8.85442,
0.000018
],
[
5.10709,
8.85451,
-0.000032
],
[
-0.000013,
-0.000027,
9.61788
]
] |
[
[
0.0152651,
0.0351434,
0.0296422
],
[
-0.0333984,
-0.0330963,
2.4667
],
[
0.0888563,
0.0865837,
4.86396
],
[
0.0114347,
-0.0501985,
7.22786
],
[
1.33972,
2.19922,
0.0417143
],
[
1.24063,
2.12871,
2.42474
],
[
1.31097,
2.26645,
4.84899
],
[
1.23264,
2.16192,
7.21734
],
[
2.60535,
4.50768,
0.0247786
],
[
2.52386,
4.37758,
2.43763
],
[
2.55658,
4.4999,
4.82842
],
[
2.57609,
4.43296,
7.27052
],
[
3.82075,
6.68325,
0.0384378
],
[
3.80829,
6.65603,
2.46857
],
[
3.81641,
6.69928,
4.85311
],
[
3.85812,
6.64583,
7.24174
],
[
1.24257,
-2.21673,
-0.0557888
],
[
1.18503,
-2.22776,
2.37321
],
[
1.25124,
-2.20766,
4.76436
],
[
1.31912,
-2.25269,
7.1588
],
[
2.5631,
-0.0447473,
0.0580597
],
[
2.59128,
-0.0851036,
2.45673
],
[
2.58628,
0.0565346,
4.83533
],
[
2.55692,
-0.0108195,
7.25379
],
[
3.80719,
2.19314,
-0.0757714
],
[
3.8254,
2.1941,
2.3593
],
[
3.83956,
2.22766,
4.79068
],
[
3.813,
2.27403,
7.16285
],
[
5.11073,
4.42344,
-0.0153504
],
[
5.05588,
4.41173,
2.42493
],
[
5.1548,
4.40154,
4.8361
],
[
5.12355,
4.47694,
7.21225
],
[
2.54679,
-4.44691,
0.0573605
],
[
2.58724,
-4.43674,
2.45863
],
[
2.55192,
-4.38294,
4.81949
],
[
2.56491,
-4.51362,
7.23153
],
[
3.78636,
-2.2424,
0.00366555
],
[
3.8036,
-2.23326,
2.3687
],
[
3.86549,
-2.21905,
4.80401
],
[
3.83808,
-2.26931,
7.20997
],
[
5.12419,
-0.0175074,
-0.0097595
],
[
5.09898,
-0.0355862,
2.36948
],
[
5.12539,
0.0553071,
4.79148
],
[
5.06084,
-0.0248596,
7.19411
],
[
6.41721,
2.23677,
-0.0399678
],
[
6.35116,
2.12736,
2.36381
],
[
6.3849,
2.22163,
4.79797
],
[
6.29006,
2.22874,
7.20328
],
[
3.86745,
-6.63536,
-0.041882
],
[
3.78983,
-6.5655,
2.36567
],
[
3.83243,
-6.63478,
4.7837
],
[
3.79463,
-6.68901,
7.17817
],
[
5.16663,
-4.4373,
-0.0011487
],
[
5.166,
-4.34492,
2.37477
],
[
5.0858,
-4.47923,
4.7764
],
[
5.14857,
-4.43985,
7.21548
],
[
6.3438,
-2.19975,
-0.0363196
],
[
6.41411,
-2.17243,
2.38299
],
[
6.35518,
-2.18968,
4.79676
],
[
6.38076,
-2.23153,
7.18219
],
[
7.67065,
-0.00045928,
-0.0190539
],
[
7.63763,
0.0583628,
2.38513
],
[
7.64545,
0.0159343,
4.81683
],
[
7.64906,
-0.011601,
7.22845
]
] |
[
true,
true,
true
] |
Si64
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 64
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_1883"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4617955323855552714194148
|
4617955323855552714194148212664426019668532826518324758142350752284066982375660538184837004599894182151286656584736170889645096558256788910546251694613400
| 2025-04-16T18:06:19
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -67.29536
|
[
[
-0.315012,
-0.0867703,
0.0684421
],
[
-0.0529486,
-0.541149,
0.198454
],
[
-0.137044,
0.340567,
-0.269063
],
[
-0.15323,
0.267243,
-0.0352778
],
[
0.14117,
0.294829,
-0.329112
],
[
-0.371076,
-0.169064,
0.513447
],
[
0.160792,
0.461583,
-0.0297154
],
[
0.1527,
0.00245215,
0.0287206
],
[
0.154854,
0.24997,
0.44685
],
[
-0.457654,
-0.0723814,
-0.528417
],
[
0.259449,
-0.222414,
0.10032
],
[
-0.0475553,
0.485315,
0.117128
],
[
0.0870825,
0.169178,
0.0357325
],
[
-0.0388313,
-0.805054,
-0.170682
],
[
0.564321,
-0.0352009,
-0.0303467
],
[
0.0530354,
-0.339136,
-0.1165
]
] |
[
[
1.29263,
1.04417,
2.46616
],
[
1.04417,
6.33069,
2.11049
],
[
2.46616,
2.11049,
0.966677
]
] | true
| null | null | null | null | null | 0.823864
| 0.467753
| null |
CO_1207920845942337586937368
|
12079208459423375869373683173846120767721986370367086552199117663138672884637983892211120878465282337126096157321054933246223343537052088072861792420566064
|
10329782858341204332638762375923585163071647474003151758502360532621474785001359234387555138131174620286480921396836865301082760891416441746565542586631615
|
[
[
4.62959,
-4.62994,
-2.52238
],
[
-4.6296,
4.62994,
-2.5224
],
[
4.62969,
4.63003,
2.52239
]
] |
[
[
1.17682,
-0.0382233,
0.92981
],
[
-1.17251,
0.027741,
-0.988289
],
[
3.50541,
2.28302,
2.29706
],
[
1.1672,
2.24623,
0.345213
],
[
-1.16324,
2.28577,
-0.294295
],
[
-3.4038,
2.29854,
-2.25292
],
[
1.13313,
4.55766,
0.926259
],
[
-1.18188,
4.61892,
-0.945789
],
[
3.50595,
-2.32243,
-0.362557
],
[
1.17953,
-2.27973,
-2.17215
],
[
5.73836,
0.0596949,
0.933515
],
[
3.46117,
-0.0291021,
-0.96902
],
[
1.13395,
0.0241479,
-1.60219
],
[
-1.16122,
0.0631338,
-3.49662
],
[
3.43418,
2.33727,
-0.276969
],
[
1.16571,
2.38757,
-2.1606
]
] |
[
true,
true,
true
] |
Si16
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_462"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4617548855172303669872142
|
4617548855172303669872142962596108202812174925510091903501071214394600191125073103125408619145254050094380035420695846342330244686282439273036752107913688
| 2025-04-17T18:06:06
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -394.36224
|
[
[
-0.280184,
1.1941,
1.44264
],
[
0.618244,
-0.49402,
0.567251
],
[
-0.0987529,
-0.927407,
-0.203694
],
[
-0.720184,
0.974374,
0.289561
],
[
0.855011,
1.45576,
-1.02978
],
[
0.185345,
-1.74532,
0.441051
],
[
-0.877693,
-1.40999,
-1.21735
],
[
-1.10963,
0.784778,
-0.313898
],
[
-1.8195,
-1.59219,
0.170531
],
[
-0.314902,
-0.115467,
0.887809
],
[
0.794209,
0.341293,
-0.778358
],
[
1.59344,
0.43795,
-0.351814
],
[
-0.393948,
-0.11184,
1.72225
],
[
0.0260111,
0.340323,
-2.15276
],
[
0.293743,
0.468464,
0.731109
],
[
-0.361953,
-0.558518,
-1.5607
],
[
0.825209,
-1.44827,
-1.13108
],
[
0.703416,
0.303549,
-0.497704
],
[
-0.845667,
0.0670259,
0.516151
],
[
-0.44444,
0.416599,
0.568314
],
[
0.911096,
-0.900508,
0.53976
],
[
-0.401814,
0.135767,
1.70096
],
[
0.31712,
0.130078,
-1.11714
],
[
1.89984,
-1.25012,
-1.0684
],
[
-0.107682,
-0.00940934,
0.342958
],
[
-0.0413964,
0.419899,
0.175764
],
[
-0.298976,
-0.206849,
0.622318
],
[
-0.258232,
-0.655233,
-1.40476
],
[
0.625768,
1.104,
0.239987
],
[
-1.78206,
-0.243009,
-0.16416
],
[
1.22932,
-1.05202,
2.27115
],
[
0.646217,
-0.282916,
-0.085049
],
[
-0.254411,
-0.808246,
-0.756694
],
[
-1.56957,
0.125254,
0.306606
],
[
1.09232,
-0.111422,
-0.145555
],
[
-0.0555281,
0.879003,
-0.807563
],
[
-0.185511,
0.247582,
1.10113
],
[
0.329632,
-0.146846,
-1.14363
],
[
0.0862015,
-0.634959,
1.43548
],
[
0.237426,
0.967973,
-0.582115
],
[
-2.10208,
-0.56141,
-1.93705
],
[
-0.36926,
0.470753,
0.775986
],
[
1.03328,
0.1692,
0.326245
],
[
-1.51282,
0.669269,
0.940161
],
[
-0.0740377,
-0.893823,
-0.825397
],
[
0.663095,
0.561077,
-0.0688549
],
[
0.653084,
-0.768789,
0.571147
],
[
1.61161,
0.401596,
0.638101
],
[
-0.76794,
-0.557873,
0.535743
],
[
-0.777133,
1.13709,
-1.10276
],
[
1.09225,
0.186543,
-1.21755
],
[
1.21501,
-0.0118035,
0.460944
],
[
-0.164839,
0.604408,
0.109677
],
[
0.0792041,
-0.523466,
0.57406
],
[
0.115871,
-0.182913,
-0.0916729
],
[
-1.12742,
-0.100227,
-0.583063
],
[
0.115473,
0.244366,
0.843467
],
[
-0.856474,
1.04263,
2.47041
],
[
-0.483164,
-0.0832559,
0.523157
],
[
1.53495,
0.108029,
-2.5712
],
[
-0.523335,
-0.850688,
0.68797
],
[
-1.24377,
0.345946,
0.94651
],
[
1.74563,
-0.065292,
0.285068
],
[
-1.02671,
-0.439547,
0.484524
],
[
-0.252823,
0.124544,
0.556077
],
[
1.77888,
0.408799,
-0.900941
],
[
-0.713848,
1.16201,
-0.0164793
],
[
0.956734,
0.254468,
-0.992536
],
[
-1.28897,
0.953359,
0.271822
],
[
-2.84331,
0.297578,
-3.3674
],
[
-0.813704,
-0.488046,
-0.539628
],
[
-0.743796,
-0.515491,
-0.253772
],
[
-1.29877,
0.0717678,
-0.456447
],
[
-0.641583,
-0.727984,
0.484751
],
[
0.824154,
-0.289669,
-0.211034
],
[
0.0919003,
1.23499,
-0.629619
],
[
0.204699,
-0.278542,
-0.626796
],
[
-0.203557,
0.410339,
-0.242335
],
[
-0.379028,
-0.651664,
-0.39085
],
[
0.233247,
0.528066,
0.304985
],
[
-0.625762,
0.148446,
-0.25104
],
[
-0.800696,
0.372822,
-1.2904
],
[
-0.517897,
0.730908,
0.467758
],
[
2.71924,
0.585166,
4.29695
],
[
0.0057151,
-0.332401,
-0.354203
],
[
2.49996,
0.828544,
-0.212762
],
[
-0.662839,
-0.580064,
0.00700675
],
[
0.661824,
-0.215043,
-0.154225
],
[
0.771814,
-0.277852,
0.119206
],
[
0.818774,
0.630689,
0.784471
],
[
0.231678,
-0.449502,
1.05828
],
[
0.805762,
0.160075,
-0.296637
],
[
-0.606693,
-1.40876,
-0.0741634
],
[
-0.439941,
0.48912,
0.31488
],
[
-0.589313,
-0.514776,
-0.0275432
],
[
0.940144,
0.347087,
0.286423
]
] |
[
[
-0.0725343,
0.0154321,
-0.0131347
],
[
0.0154321,
0.0324875,
-0.0409763
],
[
-0.0131347,
-0.0409763,
0.0115861
]
] | true
| null | null | null | null | null | 5.118639
| 1.382395
| null |
CO_1304807087687490954694435
|
13048070876874909546944357727603337312587782794338077579940534865047903416129904286612695698659496637314789580812479566928660236600839731542735624603214528
|
8035071775390802456827468700692321171041785054990910623998552396296411194846051187519327446475269841487965730024861085289785096434475007300225908350397199
|
[
[
13.325224,
0,
0
],
[
0,
15,
0
],
[
0,
0,
15.386644
]
] |
[
[
0.63967738,
1.61955,
2.09449153
],
[
-2.44849658,
3.418035,
0.05106827
],
[
-1.65739136,
2.273145,
2.21086072
],
[
-1.6981932,
-0.32187,
1.93343953
],
[
1.98651107,
1.94526,
0.31970369
],
[
1.8587355,
-0.241905,
0.00627775
],
[
-0.31250315,
-1.001805,
0.26300391
],
[
1.0973855,
-4.87344,
-0.01684838
],
[
3.27064958,
-0.999285,
1.79311333
],
[
-2.11633873,
-4.33347,
1.72395037
],
[
1.36615527,
-3.980295,
2.12780361
],
[
-1.22445483,
-3.42159,
-0.14248032
],
[
0.93868208,
3.38955,
5.69996688
],
[
-2.68679157,
1.87578,
4.4732513
],
[
-1.08335404,
2.225355,
5.95013833
],
[
-1.44180256,
-0.088905,
5.5648106
],
[
1.8858923,
2.32251,
3.99029532
],
[
1.78555337,
-0.309465,
3.62601653
],
[
-0.37371923,
-1.149165,
3.67686938
],
[
0.68073239,
-5.056215,
4.02180717
],
[
3.04871797,
-1.13439,
5.44902611
],
[
-2.5994314,
-3.58293,
5.43396258
],
[
1.86647745,
-3.776055,
5.720108
],
[
-1.25434331,
-3.342825,
3.6913636
],
[
0.94389224,
1.980735,
9.75033166
],
[
-2.46056924,
1.900665,
7.81724603
],
[
-1.35812016,
2.530635,
9.76830326
],
[
-1.38980754,
0.08046,
9.77142675
],
[
1.85501776,
1.82448,
7.55659628
],
[
2.25830566,
-0.51,
7.56444347
],
[
-0.53572731,
-0.806355,
7.47269291
],
[
0.64586028,
-4.06707,
7.58792349
],
[
3.13293339,
-1.45377,
9.58021693
],
[
-2.50528869,
-3.770025,
9.41553368
],
[
1.80753999,
-4.41273,
9.47386444
],
[
-1.39764277,
-3.212205,
7.49932719
],
[
1.02193808,
2.576355,
13.54818623
],
[
-2.71883873,
2.319945,
11.75639615
],
[
-1.29030809,
2.32257,
13.49581009
],
[
-1.30715117,
-0.213225,
13.65452332
],
[
2.03732015,
1.417605,
11.92092553
],
[
1.7103458,
-1.057425,
11.38836301
],
[
-0.71628409,
-1.2858,
11.55850852
],
[
0.98244212,
-4.01151,
11.47980584
],
[
2.75051279,
-1.214985,
13.54043136
],
[
-2.75873445,
-3.218745,
13.41001417
],
[
1.94752146,
-3.454515,
13.54175461
],
[
-1.48458986,
-3.593115,
11.45049428
],
[
8.11434185,
3.339345,
2.00311025
],
[
4.46389674,
1.767015,
0.69507626
],
[
5.79621926,
2.412105,
2.46010896
],
[
5.35736633,
-0.193125,
1.65955726
],
[
9.03825959,
1.98057,
0.2868532
],
[
8.42131504,
-0.17565,
-0.40774607
],
[
6.23035506,
-1.14717,
-0.29043829
],
[
7.7019395,
-3.57291,
0.12124675
],
[
9.35811826,
-1.15611,
1.60167271
],
[
3.68883509,
-3.72219,
1.71022548
],
[
9.05003908,
-3.518445,
2.00001753
],
[
5.31270018,
-3.445995,
0.30265529
],
[
7.44470937,
2.705085,
5.82162908
],
[
4.24537639,
1.901985,
3.97095431
],
[
4.95389188,
2.241345,
6.09788088
],
[
5.38598891,
-0.14904,
5.44030188
],
[
8.40003466,
1.76253,
3.81776488
],
[
8.29272663,
-0.68181,
3.82364258
],
[
6.2240389,
-1.51422,
3.5991976
],
[
7.61252724,
-4.042725,
4.03660912
],
[
9.93068981,
-1.43535,
5.44210212
],
[
4.17557887,
-3.56769,
5.69938219
],
[
8.92567477,
-5.01177,
5.74235709
],
[
5.34185577,
-3.641925,
3.69100971
],
[
7.50679159,
1.98129,
9.73659139
],
[
3.99638126,
3.16725,
7.99294612
],
[
5.05788192,
1.83132,
9.80210772
],
[
5.21390697,
-0.559695,
9.46704816
],
[
8.52125422,
1.477365,
7.70621601
],
[
8.67310847,
-1.28478,
7.5321469
],
[
6.26272203,
-1.22148,
7.47580101
],
[
7.74450026,
-4.17444,
7.55274962
],
[
9.99107973,
-1.468695,
9.52710223
],
[
4.09935859,
-3.78684,
9.47637247
],
[
8.81666111,
-5.22471,
9.41713389
],
[
5.39700887,
-3.601155,
7.35461581
],
[
7.66255013,
2.235075,
13.83843988
],
[
4.1926085,
1.524855,
12.04815769
],
[
5.38629539,
2.218605,
13.94808511
],
[
4.91526205,
-0.486765,
13.12413032
],
[
8.39443806,
1.48551,
11.75347269
],
[
8.34505478,
-0.97032,
11.16874944
],
[
6.07652867,
-1.59756,
11.27499422
],
[
7.47831559,
-4.564095,
11.40099544
],
[
9.81981062,
-0.763785,
13.20297148
],
[
4.28206073,
-3.951165,
13.56183418
],
[
8.5482911,
-4.19277,
13.44424945
],
[
5.25798681,
-3.913215,
11.4418316
]
] |
[
true,
true,
true
] |
Si96
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 96
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_2227"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4626964040943679288584561
|
4626964040943679288584561606037486653104581445181144409955479470606530440376955001651681196611060859299484273935006703275640982073911367659057363090819919
| 2025-04-17T18:37:27
|
DS_yg0yzoiwoux8_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -264.0906
|
[
[
-0.824528,
-1.0521,
0.75325
],
[
0.219133,
0.107063,
0.0481067
],
[
0.652215,
0.0283823,
-0.328123
],
[
0.0115993,
0.462464,
0.290849
],
[
0.0647782,
0.905769,
-0.0464722
],
[
-0.238944,
1.05973,
-0.317177
],
[
0.922501,
-0.0456721,
0.439332
],
[
-0.414263,
0.310371,
0.234617
],
[
0.203163,
0.303805,
-0.306482
],
[
-0.302454,
-0.389481,
0.484161
],
[
0.00267312,
0.268837,
-0.983608
],
[
-0.663698,
-0.867954,
0.746431
],
[
-0.474776,
0.633363,
0.55028
],
[
0.244783,
-0.575659,
0.459075
],
[
0.545782,
0.0964945,
0.084667
],
[
-1.00902,
-0.672631,
-0.0134472
],
[
-0.76043,
-0.055076,
-0.236295
],
[
-1.17014,
1.34137,
0.228394
],
[
0.740762,
0.150888,
-0.395055
],
[
-0.853229,
-1.52447,
0.275205
],
[
1.2659,
0.492962,
-0.296415
],
[
0.495852,
0.000237256,
-0.313119
],
[
-0.652581,
-0.25425,
-0.186117
],
[
2.30442,
0.41892,
0.674665
],
[
-0.0168483,
-1.33893,
0.608999
],
[
-1.99387,
0.891597,
-0.0787883
],
[
-0.37912,
0.373028,
-0.0849239
],
[
0.236487,
-0.730187,
0.00486802
],
[
1.04592,
-0.565868,
-0.994198
],
[
-0.549046,
0.853721,
0.11568
],
[
-0.10265,
-1.95119,
0.0489558
],
[
0.98504,
0.605959,
0.0633591
],
[
-0.14138,
-0.00591449,
0.0538509
],
[
0.269396,
1.37695,
-0.0844334
],
[
0.100668,
0.710343,
0.575433
],
[
-1.13685,
-1.77455,
-0.626244
],
[
1.16134,
1.23518,
-0.541656
],
[
0.136777,
-0.171783,
0.461061
],
[
-0.0920662,
0.331957,
0.357627
],
[
-0.541348,
0.645023,
-0.065913
],
[
-1.21577,
-0.692086,
-0.144856
],
[
0.234758,
0.063241,
0.13923
],
[
0.124388,
0.609306,
-0.525245
],
[
-0.620717,
-0.90874,
-0.265768
],
[
0.362026,
0.234897,
0.787977
],
[
-0.418764,
-0.166487,
-0.43246
],
[
-0.820896,
1.12551,
0.0844745
],
[
0.133459,
-0.57593,
-0.012657
],
[
-0.0914319,
-0.0505587,
-0.214202
],
[
1.48849,
-0.640483,
-0.245894
],
[
-1.74094,
0.320904,
0.636104
],
[
1.37834,
-0.670946,
0.0132386
],
[
-0.275712,
-0.697816,
0.55627
],
[
-0.183478,
0.206732,
-1.465
],
[
0.173222,
0.193582,
0.38783
],
[
1.1243,
0.112364,
-0.974948
],
[
0.653425,
0.417789,
-0.607944
],
[
-0.415693,
-0.048207,
0.423956
],
[
0.298898,
-0.3291,
0.144303
],
[
0.520149,
-0.132667,
0.0551948
]
] |
[
[
-0.00501206,
0.00503394,
0.00727532
],
[
0.00503394,
-0.0045934,
0.00788728
],
[
0.00727532,
0.00788728,
0.00579336
]
] | true
| null | null | null | null | null | 2.43742
| 1.040503
| null |
CO_1244632157391553152091973
|
12446321573915531520919734664173865923502661225744807951680436313436771107282876774002825534785238095264140011177224942939772672117224162938533800642761268
|
1133320662804482316862710487282787645429521084095406403188769612967413566738046824069526154120282357837478780867389427509477391473256848173506258554143632
|
[
[
20.115700006205337,
0,
0
],
[
0,
19.356292099571075,
0
],
[
0,
0,
14.999995874827231
]
] |
[
[
0.042045836152970396,
0.42097533501986345,
6.8837092131835025
],
[
2.17869928255209,
19.237860915784537,
7.453019731619125
],
[
3.3522793944641185,
1.8365090981765304,
7.308190714714447
],
[
5.58566924219308,
2.221129328575179,
6.732300350806796
],
[
0.06949974352143945,
3.9012408707734636,
7.9567007672145005
],
[
2.3520201769455564,
3.655829330697758,
8.219299161375508
],
[
3.1445707109100445,
5.647150867692046,
7.207839522093491
],
[
5.553880401473273,
5.936189337941209,
7.279560038895616
],
[
20.11120012411395,
7.8548107235430695,
8.042260885620895
],
[
2.2720904429708995,
7.806229296458083,
7.478930764797118
],
[
3.4540608133555164,
9.629019487230382,
8.341280766213137
],
[
5.604260172138815,
9.834660276823818,
7.246849899115524
],
[
19.995888885398376,
11.728100829157912,
7.6219996579512515
],
[
2.141449029280599,
11.392800272034476,
7.496749251862615
],
[
3.476169979232337,
13.18980012382882,
7.348920984087012
],
[
5.758209647426306,
13.496600757183462,
7.6475305043991275
],
[
0.125099538338591,
15.51249965644533,
7.835889896117233
],
[
2.3947398890487346,
15.105599276719811,
7.510510402236859
],
[
3.2251200084448928,
17.224699763293515,
7.745160042809245
],
[
5.442869899419029,
17.563599019148057,
7.191050958868312
],
[
6.452549299250497,
0.1482989751557476,
7.02572002051731
],
[
8.749100433428943,
19.15869960155012,
6.9205692218748736
],
[
9.867279895953882,
1.6595392158019384,
6.0071997705331155
],
[
11.939599310593154,
1.9219304182528814,
6.735430353727761
],
[
6.960360088057148,
4.262989550265057,
6.510689706978432
],
[
9.298279159298353,
3.582429152945116,
7.079380661853864
],
[
10.211099452029943,
5.671750357229635,
7.263199940080568
],
[
12.42709927710354,
5.930289403129389,
7.279819531425695
],
[
6.513819709899398,
7.907839731899429,
8.221610455306221
],
[
8.875239953457854,
7.5274598910620885,
7.607860332416891
],
[
9.980949693548945,
9.643400201164818,
7.777870182589335
],
[
12.191299018490799,
9.936620725445271,
7.798189051165604
],
[
6.777800052650831,
11.709700998362234,
6.717479103042224
],
[
8.934860876706246,
11.472500687029063,
7.249639946706386
],
[
10.241200585519229,
13.372000088205024,
6.872219125339958
],
[
12.282099276748811,
13.899399545677719,
8.185259373825009
],
[
6.540340248787579,
15.50390019469268,
7.214650698115593
],
[
8.85771917875245,
15.304199571311072,
6.755129658743837
],
[
10.06569914924509,
17.25939934580422,
6.525669868773053
],
[
12.415800288410054,
17.501900144089028,
6.977339750432386
],
[
13.523000601871606,
0.21749899474709455,
6.878889491462015
],
[
15.69149921295055,
0.01082224660333847,
7.4547396239696555
],
[
16.812100605756235,
1.825139704533023,
8.184370259884734
],
[
19.15179991644799,
1.9780994873802085,
8.359690654858817
],
[
13.389500747210423,
3.8294901804213297,
6.704880640128337
],
[
15.48739928597759,
3.7119098907450585,
7.989109171494499
],
[
16.783900405917535,
5.607209133759724,
7.858640752824251
],
[
19.01040062639437,
5.8826192172546845,
8.372810114402863
],
[
13.31950012275883,
7.9448606661908485,
7.835700808537174
],
[
15.528499684230265,
7.713290739289414,
8.179389612563197
],
[
16.762700469680993,
9.617461006006817,
7.617859846889973
],
[
18.862399363598715,
9.835869230394191,
8.26805961819055
],
[
13.559500539532866,
11.959200048679202,
7.7918204205436385
],
[
15.648499892617286,
11.444000763260272,
8.894490678363793
],
[
16.66309959267027,
13.328200163011513,
7.823619319113448
],
[
18.85080065097514,
13.646899232919825,
8.509669290965082
],
[
13.51180018010815,
15.717800490708663,
7.818310785881811
],
[
15.758100284101095,
15.426599582708834,
7.395120712291264
],
[
16.857300583670177,
17.426599032685797,
7.319950352938075
],
[
19.14269957376518,
17.640799052631873,
7.470170377444415
]
] |
[
true,
true,
true
] |
Si60
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 60
| 1
| 0
|
[
0,
0,
0
] |
[
"Silicene_Fan_2021_765"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1059832945706562228844087
|
10598329457065622288440873638105446117229650322549882895647126143911114198567763289609101026602731613831384349625385002417922660374759710539390798780740871
| 2025-04-16T21:23:51
|
DS_yg0yzoiwoux8_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -272.0754
|
[
[
-0.0277404,
-0.00234225,
0.0114338
],
[
-0.0290086,
-0.0732824,
0.0194181
],
[
0.0115289,
0.0823549,
-0.0128487
],
[
0.1351,
0.113517,
-0.0435456
],
[
0.25207,
-0.117211,
-0.0463734
],
[
-0.0325784,
0.07511,
-0.0296661
],
[
-0.00865226,
-0.0335697,
0.0373383
],
[
-0.20715,
-0.00805309,
0.0162314
],
[
0.275608,
-0.282983,
0.0209427
],
[
-0.180692,
0.0513506,
-0.0443399
],
[
0.0433775,
-0.107615,
-0.00882746
],
[
0.108831,
-0.0546315,
-0.0618537
],
[
-0.0412074,
-0.143179,
0.0375335
],
[
-0.0986923,
0.114097,
0.0131111
],
[
-0.0344484,
-0.0392662,
0.00608504
],
[
0.0140074,
-0.328379,
0.0131267
],
[
0.0601772,
-0.259357,
0.00045082
],
[
0.0684757,
0.120859,
-0.0608719
],
[
-0.037493,
-0.133001,
0.0601934
],
[
-0.0963111,
-0.036616,
-0.0107552
],
[
-0.140283,
0.0662564,
-0.02736
],
[
0.194866,
-0.219374,
-0.00872947
],
[
0.161127,
0.0406948,
-0.00197116
],
[
-0.13541,
0.315309,
-0.0145878
],
[
0.0971561,
-0.26226,
0.0475036
],
[
-0.0738429,
0.102653,
-0.0302317
],
[
0.0447054,
0.114614,
0.0649137
],
[
-0.282497,
-0.202336,
0.0175552
],
[
-0.064648,
0.196973,
-0.00103126
],
[
0.1035,
-0.174696,
0.00793806
],
[
0.177862,
-0.0585767,
-0.00733814
],
[
-0.0714494,
-0.0804954,
-0.0367296
],
[
-0.198689,
0.138795,
0.0456812
],
[
0.0176284,
0.0722064,
0.0262705
],
[
0.0872149,
-0.0062067,
0.0196901
],
[
-0.168734,
-0.0276395,
0.0220762
],
[
0.169377,
0.205608,
-0.0361012
],
[
0.0518372,
0.0579312,
-0.0297198
],
[
-0.277608,
0.098806,
0.0474042
],
[
0.0980193,
-0.125168,
0.0223702
],
[
-0.0247199,
-0.107783,
-0.066807
],
[
0.200822,
0.0645742,
-0.00622955
],
[
-0.169388,
-0.0477914,
0.0341068
],
[
0.058549,
-0.0884871,
0.0113693
],
[
0.0473285,
-0.0944363,
0.052781
],
[
-0.093309,
-0.0152609,
-0.0534783
],
[
-0.146589,
-0.0237491,
0.0238791
],
[
0.0144661,
0.306076,
0.0244665
],
[
0.181912,
0.287087,
-0.0240199
],
[
-0.0273175,
-0.0369776,
-0.0282167
],
[
-0.237304,
0.136379,
0.00934643
],
[
0.122278,
0.254151,
0.0356763
],
[
0.0325924,
-0.0700985,
-0.0137514
],
[
0.0908972,
-0.119515,
-0.0492044
],
[
-0.102115,
-0.0687428,
-0.0176765
],
[
0.160011,
0.133117,
0.00184748
],
[
-0.0530624,
0.0620693,
-0.0361081
],
[
0.00322358,
-0.0974551,
0.0551208
],
[
0.124209,
0.169062,
0.00119583
],
[
-0.147819,
0.166884,
0.00131714
]
] |
[
[
-0.378827,
0.25913,
0.0561633
],
[
0.25913,
0.388908,
0.0364324
],
[
0.0561633,
0.0364324,
-0.296916
]
] | true
| null | null | null | null | null | 0.395573
| 0.177393
| null |
CO_4388657080642837034445551
|
4388657080642837034445551414509635019015934189157243315521367994109547427948784946196227171800261530445667873159789336711407617896923684378341484143186861
|
560527006157690924245745406755380411086476608884829487525630266293280659359707139971396099427388784705862030812596568854919796706702942183448377531151687
|
[
[
20.115700006205337,
0,
0
],
[
0,
19.356292099571075,
0
],
[
0,
0,
14.999995874827231
]
] |
[
[
20.11399218327481,
0.00021724956006701764,
7.270180087982722
],
[
2.2338002080090877,
0.0012190114203760435,
7.728079801933976
],
[
3.345339477961978,
1.9285907265249362,
7.258120725829001
],
[
5.575219136039856,
1.9304192436555,
7.735049891986125
],
[
20.10021292877056,
3.874229508805131,
7.275629431114402
],
[
2.232390097438653,
3.866010233782596,
7.729300824924352
],
[
3.36618940101841,
5.801969341219805,
7.262580376520377
],
[
5.607430406459793,
5.809969355112273,
7.747179659089868
],
[
20.096897861409538,
7.753369259981778,
7.272909788473563
],
[
2.239470823840837,
7.733579434315672,
7.73155981803505
],
[
3.3497991286533537,
9.677369583765296,
7.26288010045047
],
[
5.579920175131306,
9.677210669735247,
7.754779370552211
],
[
0.005040994421555058,
11.621700845545089,
7.256620094608539
],
[
2.2437896646321693,
11.610601002281665,
7.724869336212985
],
[
3.348380971802916,
13.559500539532866,
7.265060642331142
],
[
5.582430614492081,
13.555899829231757,
7.724949799013011
],
[
20.108693707893178,
15.49940031260129,
7.2713709374230895
],
[
2.2270594369370085,
15.488099312337805,
7.756010451392592
],
[
3.3583201391759823,
17.427299059046014,
7.259470489299417
],
[
5.59627021609635,
17.42349920331484,
7.735619166296302
],
[
6.711380022800342,
19.355811334340924,
7.267070200761763
],
[
8.932660219125568,
0.0009554957502947536,
7.735999353026419
],
[
10.053100686331202,
1.9245293666936831,
7.270829825092922
],
[
12.301199133904701,
1.9151293000807836,
7.738900036967314
],
[
6.697329206346008,
3.8803708320170256,
7.252959037207409
],
[
8.938139735807258,
3.8560589969895256,
7.74388068428885
],
[
10.063200779304319,
5.7907005260763285,
7.269069701342379
],
[
12.312500134168188,
5.806139325831091,
7.740969942497952
],
[
6.710169057659968,
7.7382905312571255,
7.267919083302025
],
[
8.94236000966856,
7.7478595697500765,
7.71797970896086
],
[
10.051099174180587,
9.687809632068516,
7.26702996936175
],
[
12.295100053662821,
9.688489542728728,
7.737449694996867
],
[
6.711500717000379,
11.602399831389135,
7.257149137518701
],
[
8.937640866447103,
11.614400858012836,
7.733559318615667
],
[
10.05270038390108,
13.551999395000552,
7.264879601031087
],
[
12.300199383614395,
13.561600618613515,
7.719800179811421
],
[
6.688979179273432,
15.474199363633517,
7.26612073972147
],
[
8.928779900594371,
15.481499351165766,
7.731809252715126
],
[
10.068599833185985,
17.41279966248154,
7.252590919897297
],
[
12.288900394920908,
17.43889978323959,
7.733750417765724
],
[
13.417799513979155,
0.004155903621282023,
7.261469989880035
],
[
15.640099576294693,
19.350683842409342,
7.730620414844759
],
[
16.775699235025005,
1.9317207294459018,
7.253980914767725
],
[
18.996500677690083,
1.9379505617378234,
7.742380053068388
],
[
13.419300145199616,
3.86579901893253,
7.264670397751021
],
[
15.66430077497216,
3.872030862794453,
7.733730302065718
],
[
16.775699235025005,
5.812570315123075,
7.256099097978378
],
[
18.996999547050237,
5.794510439657504,
7.740990058197957
],
[
13.3985005113932,
7.732819060855438,
7.270379233412783
],
[
15.643400562665713,
7.742750181948502,
7.7334607516856355
],
[
16.769799300213187,
9.673720595784172,
7.266669898331639
],
[
18.99130076923848,
9.676200861594936,
7.732209555145249
],
[
13.412100736167394,
11.625699846706324,
7.267249230491817
],
[
15.644899182316173,
11.623599767625674,
7.74115903007801
],
[
16.76450082483155,
13.557100736522125,
7.265420713361253
],
[
18.98999928344808,
13.546499762618854,
7.728270901084035
],
[
13.410600104946933,
15.498700286241075,
7.282740331066596
],
[
15.642599957805464,
15.489700522058298,
7.722670690202307
],
[
16.757800285159487,
17.41069958340089,
7.268080008902074
],
[
18.99960050706104,
17.417100399142868,
7.745839953469454
]
] |
[
true,
true,
true
] |
Si60
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 60
| 1
| 0
|
[
0,
0,
0
] |
[
"Silicene_Fan_2021_16"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1059976571948954439805118
|
10599765719489544398051189558588785155705715560604745899393911381653508662037308587771053373817759802962450135774405906713742864753153425570007480062932935
| 2025-04-16T17:52:40
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -850.69
|
[
[
0.859589,
-0.0214841,
-0.0398068
],
[
0.275168,
0.0397614,
0.942773
],
[
-0.334587,
-1.44157,
-0.937356
],
[
-0.0844621,
1.11108,
-0.0375387
],
[
-0.0385987,
-0.046227,
-0.0636737
],
[
0.280857,
-0.131455,
0.227111
],
[
0.0734714,
0.365498,
-0.121208
],
[
-0.148478,
1.01151,
0.174804
],
[
0.383141,
-0.443161,
-0.124412
],
[
-0.692577,
-0.627127,
-0.0404403
],
[
0.41812,
-0.300475,
0.028201
],
[
-0.252425,
0.737339,
0.340745
],
[
-0.603992,
0.183696,
0.45866
],
[
0.828448,
0.336474,
0.146542
],
[
-0.448446,
0.957432,
-0.103074
],
[
-0.119441,
-0.340376,
-0.175541
],
[
0.38429,
-0.117617,
0.220788
],
[
-0.0304005,
0.0447899,
0.476628
],
[
-0.0947727,
-0.0396485,
-0.518935
],
[
-1.27212,
0.367037,
-0.397358
],
[
0.112382,
0.53708,
0.275048
],
[
0.353282,
-0.322886,
0.367889
],
[
-0.417631,
0.278881,
-0.67835
],
[
0.292672,
-0.0127798,
-0.279343
],
[
-0.018669,
-0.577873,
0.0603497
],
[
0.211989,
0.351915,
0.45002
],
[
-0.232888,
-0.201872,
-0.395775
],
[
-0.327078,
0.644076,
-0.0236025
],
[
0.0136873,
0.153332,
-0.210872
],
[
0.152312,
0.266403,
-0.634009
],
[
0.0143206,
-0.771571,
0.631974
],
[
-0.274598,
-0.120284,
0.0486777
],
[
0.0986738,
-0.457193,
-0.411663
],
[
0.245568,
-1.11842,
-0.220045
],
[
0.0256426,
0.464492,
0.242877
],
[
-0.322673,
0.443504,
0.351763
],
[
-0.511261,
0.0389188,
0.45262
],
[
0.173254,
-1.04081,
-0.245775
],
[
0.23891,
-0.626806,
0.26745
],
[
0.538639,
0.850751,
-0.636063
],
[
0.241373,
0.827904,
-0.131741
],
[
-0.0414304,
-0.748834,
0.46641
],
[
0.0763631,
-0.0937544,
0.456418
],
[
0.22681,
0.976733,
-0.293046
],
[
0.0623418,
-0.250625,
0.857216
],
[
0.577743,
-0.355416,
-0.251694
],
[
-0.0370091,
-0.444688,
0.390824
],
[
0.270494,
0.483813,
-0.95507
],
[
0.388875,
0.196958,
-0.717888
],
[
0.216824,
0.307136,
0.0763738
],
[
-0.318048,
0.047891,
-0.277715
],
[
-0.688072,
-0.14072,
0.615987
],
[
0.0499958,
-0.110132,
-0.669856
],
[
0.413319,
-0.260945,
0.173533
],
[
-0.540051,
0.525101,
-0.0038835
],
[
0.804954,
-0.0651433,
0.38374
],
[
1.36902,
-0.807676,
0.0938388
],
[
0.0146621,
0.334811,
0.0151699
],
[
-0.057848,
0.721941,
0.0235506
],
[
-0.620467,
-0.556945,
-0.528708
],
[
0.424251,
-0.406346,
-0.719553
],
[
-0.75212,
0.21564,
-0.495153
],
[
0.0906591,
0.103936,
0.410708
],
[
0.0726508,
0.419905,
0.762085
],
[
-0.480603,
-0.0909377,
-0.217208
],
[
0.217515,
0.0349055,
-0.623071
],
[
-0.82978,
0.28538,
0.773831
],
[
0.791852,
-0.255759,
0.487663
],
[
0.675342,
-0.407556,
-0.347806
],
[
0.510265,
0.0573012,
0.788272
],
[
-0.172874,
0.194076,
-0.621881
],
[
-0.695992,
-0.472946,
0.39774
],
[
-0.464016,
0.369052,
-0.419624
],
[
-0.0298129,
0.212836,
-0.270553
],
[
0.417573,
1.037,
0.387337
],
[
-0.0417582,
-0.672341,
0.606826
],
[
-0.183856,
0.134764,
-0.0462844
],
[
0.0997397,
-0.953396,
0.0269514
],
[
0.19941,
-0.975096,
-0.0122148
],
[
0.165165,
0.670294,
0.178452
],
[
0.11136,
0.921976,
-0.0995751
],
[
-0.986741,
0.190167,
-0.0463526
],
[
0.364456,
-1.06805,
0.146781
],
[
0.27714,
1.32023,
-0.000898533
],
[
-0.00257306,
0.924402,
-0.736859
],
[
0.411692,
-0.195047,
0.888039
],
[
-0.853175,
-0.0571395,
-0.605339
],
[
-0.447135,
-0.0660278,
0.144488
],
[
-0.288145,
0.220239,
0.71719
],
[
-0.332349,
0.321507,
-0.03018
],
[
0.193703,
-0.174012,
-0.0124441
],
[
-0.361688,
-0.337633,
-0.762057
],
[
-0.326796,
-0.339683,
-0.371768
],
[
-0.376408,
-0.549731,
0.102346
],
[
-0.159666,
-0.269382,
0.249999
],
[
0.9662,
0.0402793,
0.231312
],
[
0.432966,
0.287456,
0.0558093
],
[
-0.28931,
-0.174094,
-0.571563
],
[
0.281494,
0.305119,
0.283688
],
[
-0.0111221,
-0.459348,
0.219179
],
[
0.444969,
-0.416107,
0.558329
],
[
-0.0871397,
0.0251272,
-0.775076
],
[
-0.368865,
-0.0198058,
0.256801
],
[
-0.340593,
-0.0667072,
-0.68774
],
[
0.888838,
-0.738888,
0.746702
],
[
0.0213411,
-0.420508,
0.210329
],
[
-0.675009,
-0.137389,
-0.269942
],
[
-0.444336,
0.35663,
-0.352474
],
[
0.470204,
0.201659,
0.0808505
],
[
0.396061,
-0.506894,
-0.259757
],
[
-0.279115,
0.68207,
-0.140534
],
[
-0.360932,
-0.32845,
0.0800381
],
[
-0.5511,
0.0700023,
0.386758
],
[
-0.563178,
0.184336,
-0.521205
],
[
0.536073,
-0.263375,
0.0357198
],
[
0.629551,
-0.372607,
-0.385036
],
[
-0.138069,
0.024514,
0.313189
],
[
-0.111709,
-1.07799,
0.0227001
],
[
-0.0100638,
-0.904254,
-0.0128215
],
[
0.151194,
0.436864,
-0.134529
],
[
0.201152,
0.984601,
-0.00537917
],
[
0.422152,
-0.524406,
-0.743771
],
[
0.119484,
0.266378,
0.15348
],
[
-0.0812424,
1.21193,
0.29513
],
[
0.652825,
-0.117451,
-0.414842
],
[
-0.920704,
0.416479,
-0.610739
],
[
0.431185,
0.114126,
0.524046
],
[
-0.805741,
-0.429124,
0.32841
],
[
0.117147,
-0.111871,
-1.14487
],
[
-0.365784,
-0.0160676,
-0.170642
],
[
0.741521,
-0.00320762,
0.0713625
],
[
0.121732,
-0.0396396,
1.19581
],
[
-0.68463,
0.419415,
-1.88053
],
[
0.929157,
-0.0196567,
-0.305047
],
[
-0.679891,
0.295977,
0.134361
],
[
0.0712364,
-0.667602,
2.06668
],
[
0.275248,
0.274766,
-0.0456314
],
[
0.00266146,
0.330126,
0.338187
],
[
-0.521109,
-0.330391,
-0.508275
],
[
0.453916,
0.413765,
0.184462
],
[
0.303116,
0.176426,
0.256326
],
[
-1.7593,
-0.0562658,
0.108261
],
[
0.411646,
0.760607,
-0.685616
],
[
0.64445,
-0.295517,
0.249437
],
[
0.44135,
-0.270508,
0.661373
],
[
-0.419865,
-0.515218,
0.397095
],
[
0.503227,
-0.132877,
-0.342664
],
[
-0.0277904,
0.0151403,
-0.379095
],
[
0.308367,
0.503544,
0.377935
],
[
0.328008,
-0.078667,
0.733493
],
[
-0.340039,
0.0172387,
-0.802509
],
[
-0.16367,
0.486522,
-0.430729
],
[
0.573867,
0.728371,
-0.0954898
],
[
0.599479,
0.243002,
0.192506
],
[
-0.200738,
-0.155826,
-0.386005
],
[
-0.480684,
-0.584095,
0.327752
],
[
0.250029,
0.613645,
0.580568
],
[
-0.113579,
-0.712096,
0.15129
],
[
0.0503497,
-0.858798,
0.126401
],
[
-0.582129,
0.0551707,
-0.564688
],
[
-0.589558,
-1.32542,
-0.0714623
],
[
0.238811,
0.534078,
0.0281935
],
[
-1.02723,
1.00993,
-0.0727499
],
[
0.522036,
0.173501,
-0.248308
],
[
0.369833,
-0.506958,
0.111508
],
[
0.186,
0.278736,
0.064932
],
[
0.914573,
-0.122377,
-0.465541
],
[
-0.425605,
-1.01907,
0.711239
],
[
0.0819084,
0.430958,
0.123371
],
[
0.0805744,
0.107454,
-0.94745
],
[
-0.167566,
0.339132,
0.771865
],
[
-0.614865,
0.0580547,
0.103463
],
[
-0.378697,
0.23735,
-0.640715
],
[
-0.228354,
0.222747,
0.0515175
],
[
0.530891,
0.196001,
0.135509
],
[
0.0583667,
0.240787,
1.01975
],
[
-0.606471,
-0.715885,
0.45906
],
[
0.0907804,
-0.594984,
1.03585
],
[
0.14717,
0.305331,
-0.721364
],
[
0.341038,
-0.363433,
-0.811791
],
[
-0.782977,
-0.373949,
-0.0291102
],
[
-0.245888,
0.86506,
-0.343095
],
[
0.453909,
-0.846337,
0.276269
],
[
0.427251,
0.701562,
-0.0464028
],
[
0.218169,
0.489855,
-0.0530788
],
[
-0.295249,
-0.190327,
-0.129544
],
[
-0.00281113,
-0.161994,
0.421707
],
[
0.445427,
0.47608,
-0.1139
],
[
-0.0598965,
0.490868,
0.400649
],
[
-0.155024,
-0.109585,
-0.425622
],
[
-0.210487,
-0.502438,
0.454946
],
[
0.547076,
0.786642,
-0.471498
],
[
-0.355188,
-0.414016,
0.675684
],
[
0.549248,
-0.440805,
-0.0843636
],
[
0.000882059,
0.767572,
-0.0634359
],
[
-0.137434,
-0.622226,
-0.715245
],
[
-0.348436,
-0.505129,
-0.889331
],
[
-0.831157,
0.105286,
0.0334588
],
[
0.284154,
-1.25367,
0.0236495
],
[
-0.216394,
0.761771,
0.910003
]
] |
[
[
1.61436,
2.47468,
2.27723
],
[
2.47468,
2.87169,
2.16031
],
[
2.27723,
2.16031,
2.32434
]
] | true
| null | null | null | null | null | 2.173001
| 0.794003
| null |
CO_9018559782391032641521524
|
9018559782391032641521524326661584072801883105527859736565700339140491914302220310862291354562234237083017761585678227311613274565271074826093627895614605
|
13009017231176393567007551939432485244419805338709196109896663034709850820231112758165011564807070069141355469049389098139974454665507567035293199393261798
|
[
[
45.9253,
0,
0
],
[
0,
56.6639,
0
],
[
0,
0,
3.85936
]
] |
[
[
-12.9627,
-20.8052,
0
],
[
-8.72622,
-18.6346,
-0.166466
],
[
-10.1268,
-18.5655,
1.8522
],
[
-11.5982,
-20.8052,
1.92968
],
[
-12.1243,
-15.4836,
-0.223473
],
[
-8.60755,
-14.5435,
-0.17107
],
[
-9.9488,
-14.7898,
1.76696
],
[
-11.5175,
-16.6989,
1.71075
],
[
-12.7792,
-13.1727,
-0.287067
],
[
-8.68361,
-10.4701,
-0.121925
],
[
-10.1655,
-10.6001,
1.74347
],
[
-11.3117,
-12.8525,
1.60893
],
[
-11.64,
-7.22845,
-0.565497
],
[
-8.53527,
-6.47618,
0.0762957
],
[
-9.76372,
-6.6362,
2.01686
],
[
-11.2979,
-8.49273,
1.43298
],
[
-10.7986,
-4.37548,
-1.5383
],
[
-7.15985,
-0.647102,
-1.79485
],
[
-8.25884,
-1.46459,
0.21519
],
[
-9.66879,
-3.40601,
0.411068
],
[
-13.2154,
4.92138,
0.1822
],
[
-9.23361,
4.66418,
0.139196
],
[
-10.5984,
4.59012,
2.13818
],
[
-12.8432,
3.64961,
2.14011
],
[
-12.6631,
7.36563,
-0.0590753
],
[
-8.56999,
8.56453,
-0.147991
],
[
-9.87316,
8.69219,
1.8168
],
[
-11.3533,
6.80579,
1.86512
],
[
-12.2066,
9.70115,
0.213797
],
[
-8.72099,
12.6366,
0.0172977
],
[
-10.0905,
12.7209,
1.9063
],
[
-11.2668,
10.6224,
2.11241
],
[
-12.6388,
15.3653,
0.101501
],
[
-8.44388,
16.7723,
-0.0904712
],
[
-9.76414,
16.5086,
1.8153
],
[
-11.3153,
14.7075,
1.96919
],
[
-11.8116,
17.5102,
0.292134
],
[
-8.86919,
20.8052,
0
],
[
-10.2337,
20.8052,
1.92968
],
[
-11.1365,
18.5381,
2.24508
],
[
-7.5047,
-20.8052,
0
],
[
-3.20012,
-18.5515,
-0.322021
],
[
-4.65853,
-18.6739,
1.60236
],
[
-6.14021,
-20.8052,
1.92968
],
[
-7.32082,
-16.5604,
-0.187723
],
[
-3.19034,
-14.3552,
-0.0586198
],
[
-4.58229,
-14.4003,
1.82542
],
[
-5.91229,
-16.5906,
1.82845
],
[
-7.32302,
-12.4675,
-0.0233877
],
[
-3.23452,
-10.2334,
0.0314499
],
[
-4.58647,
-10.317,
1.9766
],
[
-5.85424,
-12.3785,
1.84693
],
[
-7.38043,
-8.49925,
0.132087
],
[
-3.64192,
-5.94784,
0.00477789
],
[
-4.91383,
-6.25468,
1.96022
],
[
-6.0851,
-8.40621,
2.02203
],
[
-7.54851,
-4.16491,
0.292694
],
[
-3.81166,
-1.56313,
0.065833
],
[
-5.14497,
-1.95678,
2.01554
],
[
-6.11385,
-4.12553,
2.24
],
[
-8.22692,
2.53917,
0.0664852
],
[
-3.78016,
3.63567,
-0.0428235
],
[
-5.26176,
3.76674,
1.82722
],
[
-7.05422,
1.85552,
1.91864
],
[
-7.54897,
6.41736,
-0.111937
],
[
-3.51609,
8.12997,
-0.0807765
],
[
-4.81835,
8.15944,
1.79426
],
[
-6.27147,
6.13019,
1.78258
],
[
-7.37997,
10.6419,
-0.06114
],
[
-3.30603,
12.326,
-0.164837
],
[
-4.61921,
12.4152,
1.81391
],
[
-5.92359,
10.4606,
1.81488
],
[
-7.25455,
14.5599,
-0.0854772
],
[
-3.24655,
16.4327,
-0.089734
],
[
-4.64434,
16.3774,
1.79827
],
[
-5.92423,
14.4596,
1.79389
],
[
-7.25822,
18.8257,
-0.114206
],
[
-3.41124,
20.8052,
0
],
[
-4.77573,
20.8052,
1.92968
],
[
-5.90163,
18.5397,
1.80154
],
[
-2.04675,
-20.8052,
0
],
[
2.3939,
-18.5255,
-0.0254486
],
[
0.885991,
-18.3104,
1.88568
],
[
-0.682267,
-20.8052,
1.92968
],
[
-1.82631,
-16.5239,
0.0895063
],
[
2.10448,
-14.0009,
-0.0901431
],
[
0.82762,
-14.0493,
1.8959
],
[
-0.372179,
-16.2602,
1.98638
],
[
-1.81915,
-12.2232,
-0.0218672
],
[
1.93644,
-9.63077,
0.0306472
],
[
0.524329,
-9.60958,
1.9665
],
[
-0.423386,
-11.9177,
1.99042
],
[
-2.22302,
-7.89935,
0.0457952
],
[
1.64945,
-5.31213,
-0.153139
],
[
0.23973,
-5.37939,
1.77417
],
[
-0.946934,
-7.63042,
1.94393
],
[
-2.62394,
-3.68797,
-0.137891
],
[
1.17679,
-1.00658,
0.0782756
],
[
-0.265219,
-1.10415,
1.9666
],
[
-1.24343,
-3.37881,
1.77267
],
[
-2.89013,
1.25097,
0.040311
],
[
1.3418,
3.44505,
0.212388
],
[
-0.0312292,
3.4637,
2.09955
],
[
-1.39709,
1.21283,
2.05858
],
[
-2.5376,
5.93277,
-0.189993
],
[
1.70052,
7.83776,
0.00205704
],
[
0.381088,
7.88207,
1.93826
],
[
-1.04223,
5.73337,
1.83427
],
[
-2.18458,
10.1453,
-0.105959
],
[
1.89777,
12.0971,
0.171248
],
[
0.558819,
12.1015,
2.08422
],
[
-0.755747,
10.0917,
1.84791
],
[
-1.95013,
14.3544,
-0.0256725
],
[
2.06912,
16.3725,
0.227768
],
[
0.592345,
16.5056,
2.10848
],
[
-0.637765,
14.3858,
1.96053
],
[
-2.06324,
18.6446,
-0.0643587
],
[
2.04675,
20.8052,
0
],
[
0.682267,
20.8052,
1.92968
],
[
-0.65168,
18.6201,
1.90257
],
[
3.41124,
-20.8052,
0
],
[
7.22786,
-17.699,
0.508753
],
[
5.87541,
-18.2982,
2.34486
],
[
4.77573,
-20.8052,
1.92968
],
[
3.30446,
-16.1543,
0.0686156
],
[
7.13656,
-13.7676,
0.0566824
],
[
5.71371,
-13.7945,
1.9216
],
[
4.76884,
-16.0358,
1.96338
],
[
3.08301,
-11.7617,
0.00925861
],
[
6.96614,
-9.66324,
-0.138161
],
[
5.5244,
-9.45336,
1.77516
],
[
4.45292,
-11.6682,
1.82495
],
[
3.09188,
-7.42689,
-0.0734784
],
[
6.72856,
-4.72685,
-0.109745
],
[
5.48555,
-5.01991,
1.80769
],
[
4.47368,
-7.19332,
1.65254
],
[
2.55565,
-3.09742,
-0.0627031
],
[
6.45361,
-0.688013,
-0.0486781
],
[
5.10331,
-0.790745,
1.91437
],
[
3.93644,
-3.05532,
1.84953
],
[
2.30219,
1.19147,
-0.113778
],
[
6.83378,
3.26928,
0.0674308
],
[
5.2624,
3.14043,
2.06468
],
[
3.69359,
1.22995,
1.81319
],
[
2.67464,
5.57953,
-0.0106866
],
[
6.96434,
7.53778,
0.0375362
],
[
5.49827,
7.47924,
2.01612
],
[
4.11009,
5.39067,
1.98125
],
[
3.03796,
9.81601,
0.0910848
],
[
7.01192,
12.0039,
0.175038
],
[
5.66994,
12.017,
2.16291
],
[
4.44047,
9.6816,
2.06842
],
[
3.1863,
14.1625,
0.0811585
],
[
7.16834,
16.5418,
0.18567
],
[
5.84262,
16.5678,
2.13579
],
[
4.63203,
14.3757,
1.99077
],
[
3.30281,
18.5395,
0.0585079
],
[
7.5047,
20.8052,
0
],
[
6.14021,
20.8052,
1.92968
],
[
4.76879,
18.7166,
2.05728
],
[
8.86919,
-20.8052,
0
],
[
10.7363,
-18.2545,
-1.38895
],
[
9.53088,
-18.7201,
0.568322
],
[
10.2337,
-20.8052,
1.92968
],
[
8.43014,
-15.6567,
0.223291
],
[
11.3987,
-14.3762,
-0.535313
],
[
10.3619,
-13.4976,
1.46852
],
[
9.86898,
-15.8155,
2.16953
],
[
8.1984,
-11.7042,
-0.145949
],
[
10.1794,
-9.10533,
1.87595
],
[
8.98993,
-8.40604,
3.70843
],
[
9.53304,
-11.3652,
1.78657
],
[
8.81849,
-6.06111,
-0.25471
],
[
12.6511,
-2.82662,
-0.310258
],
[
11.4488,
-3.58042,
1.61712
],
[
9.84703,
-5.25496,
1.60048
],
[
7.85833,
-2.56971,
-0.100386
],
[
11.719,
-0.521592,
-0.456439
],
[
10.4402,
-0.927079,
1.55443
],
[
9.11002,
-2.81076,
1.86179
],
[
7.93498,
1.20751,
-0.0439427
],
[
11.7299,
1.80543,
0.0386438
],
[
10.6797,
2.85932,
1.928
],
[
9.1694,
0.983063,
1.87181
],
[
8.12626,
5.23784,
-0.107773
],
[
11.2038,
6.56894,
0.703079
],
[
10.5099,
7.68692,
2.53588
],
[
9.49501,
4.96841,
1.78007
],
[
8.09875,
9.70466,
0.205063
],
[
11.6696,
13.0129,
0.314627
],
[
10.6764,
12.1159,
2.19668
],
[
9.43733,
9.78507,
2.19615
],
[
8.16166,
14.35,
0.143078
],
[
11.926,
15.3548,
0.23106
],
[
10.9835,
16.1667,
2.14939
],
[
9.51926,
14.3159,
2.14103
],
[
8.78051,
18.7009,
0.152757
],
[
12.9627,
20.8052,
0
],
[
11.5982,
20.8052,
1.92968
],
[
10.2106,
18.4588,
1.98503
]
] |
[
true,
true,
true
] |
Si200
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 200
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_715"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1019472762796115094210834
|
10194727627961150942108347909387355491630729424501095443105407943772752743515215488981731748862321158050591962972642055026618116943193227963204597298154005
| 2025-04-17T17:56:16
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -956.06854
|
[
[
1.17274,
-1.57575,
-0.918957
],
[
-0.143835,
-0.0384619,
0.900442
],
[
0.0785706,
0.421389,
-1.12265
],
[
1.67668,
1.22554,
-1.59999
],
[
-0.0171625,
0.73832,
0.309209
],
[
-0.797857,
-0.302265,
1.89073
],
[
-1.07271,
-0.286752,
1.48668
],
[
0.0219125,
0.298927,
0.573788
],
[
-0.513709,
-1.38466,
-0.417651
],
[
0.989659,
-0.740927,
-0.0174412
],
[
-2.08995,
0.365832,
0.517198
],
[
0.827929,
0.902846,
0.614565
],
[
-1.40357,
-0.50369,
0.189234
],
[
-1.81533,
-2.05787,
-0.646887
],
[
1.95134,
2.48334,
2.38191
],
[
-0.539478,
-0.00356915,
1.27294
],
[
0.531461,
0.157576,
0.583837
],
[
0.219933,
-0.303586,
-0.906458
],
[
1.05536,
1.27987,
1.99166
],
[
-1.95538,
-1.38009,
-2.00514
],
[
1.2159,
0.743079,
-0.123302
],
[
0.428088,
-0.682142,
-0.756777
],
[
0.553065,
-0.00433487,
1.6084
],
[
0.0920607,
1.03796,
-2.06031
],
[
-0.439832,
-1.62911,
1.75269
],
[
0.63496,
2.56607,
-0.6565
],
[
-0.409544,
-0.80119,
-0.731371
],
[
1.62186,
1.86714,
-1.61
],
[
-1.19675,
0.554895,
-0.250946
],
[
0.562585,
-0.832063,
-1.13901
],
[
-1.38238,
-1.29438,
-0.510571
],
[
-0.894631,
1.89059,
-0.575
],
[
-1.40743,
-0.999115,
0.411404
],
[
2.41445,
0.324315,
-0.229109
],
[
0.0257113,
0.00241639,
0.255749
],
[
1.17525,
-1.06279,
0.786915
],
[
2.3911,
-0.920529,
-0.676562
],
[
0.9012,
-1.01125,
-0.592494
],
[
1.35471,
-0.800798,
1.09292
],
[
0.0106538,
-0.666619,
-1.30907
],
[
0.6306,
0.476134,
-1.43499
],
[
-0.589599,
0.654083,
1.9167
],
[
0.733358,
-2.1438,
-2.86198
],
[
-0.268758,
-1.08221,
-1.17775
],
[
1.03667,
-0.848488,
-0.215448
],
[
0.815753,
2.93834,
-1.80981
],
[
-0.618758,
-0.118989,
1.15338
],
[
0.501725,
0.992218,
0.0645233
],
[
-0.637278,
-0.393921,
-0.739984
],
[
0.349879,
0.653062,
0.887423
],
[
-1.42471,
-0.349364,
0.390771
],
[
0.444751,
-0.576727,
-1.071
],
[
1.38036,
1.67178,
1.25637
],
[
-0.946918,
-0.375655,
-1.34103
],
[
0.0488186,
0.518436,
1.82398
],
[
-0.612069,
1.13801,
-1.35128
],
[
1.46992,
1.88885,
-1.08069
],
[
-1.36754,
-0.144838,
0.510983
],
[
1.32755,
-1.40932,
0.0641134
],
[
0.536025,
-0.631851,
-0.0718622
],
[
-0.726634,
-0.0970903,
0.853272
],
[
-0.647778,
0.0421513,
1.59895
],
[
1.14174,
-1.51724,
-0.891123
],
[
-2.74083,
0.0391505,
-0.194066
],
[
1.38586,
1.51619,
0.965352
],
[
-0.525968,
0.217159,
1.05468
],
[
0.0480488,
0.998556,
0.0562528
],
[
-0.843316,
1.37194,
1.26474
],
[
-1.25888,
-0.85544,
0.0526142
],
[
-1.62929,
-1.72615,
-1.80988
],
[
1.18689,
0.935504,
1.38411
],
[
0.337651,
0.739109,
0.034924
],
[
0.925025,
-0.252755,
-0.952486
],
[
1.9996,
-0.995802,
1.68486
],
[
-2.53495,
-0.240953,
0.116098
],
[
-1.83359,
-1.37424,
-1.16755
],
[
1.9647,
2.1515,
2.00121
],
[
-1.28354,
0.486367,
0.145157
],
[
-1.61534,
-1.35885,
2.09091
],
[
-1.53946,
-0.774629,
-0.598966
],
[
0.454483,
-0.530851,
1.32438
],
[
1.28966,
1.32036,
-1.2953
],
[
1.60738,
-1.65381,
-0.723901
],
[
0.118698,
0.174615,
-2.23312
],
[
-0.790683,
0.0539036,
0.860554
],
[
-0.615082,
-0.694386,
1.89032
],
[
0.827106,
-0.205079,
0.528108
],
[
-2.03519,
-0.408786,
-1.43339
],
[
0.806497,
0.388496,
-0.13937
],
[
0.529206,
0.232142,
0.567511
],
[
0.452389,
-1.22574,
-1.84945
],
[
0.537434,
1.29022,
0.288206
],
[
0.463155,
-0.0832538,
-0.109862
],
[
0.335621,
-0.326474,
0.86897
],
[
-1.06556,
3.1743,
-1.37806
],
[
0.797826,
-0.774638,
-0.193499
],
[
-0.42828,
-0.4962,
-1.05033
],
[
-1.26261,
1.35128,
-0.434308
],
[
-1.08286,
0.738509,
1.06429
],
[
1.90761,
0.759235,
-0.844331
],
[
0.744189,
-1.06039,
-0.511015
],
[
-0.512483,
0.0960208,
0.315181
],
[
0.523603,
0.00213984,
0.739788
],
[
2.17112,
1.26219,
-0.000297308
],
[
0.567951,
-0.737939,
-1.50331
],
[
-1.85326,
-0.258225,
0.157935
],
[
1.38942,
1.13714,
1.43016
],
[
0.13401,
1.20705,
-0.180825
],
[
0.0759606,
-0.286272,
0.132401
],
[
-1.22927,
-0.355555,
0.356257
],
[
0.304278,
-0.572538,
-0.264197
],
[
-0.553552,
-0.0676151,
-0.413461
],
[
-1.34362,
0.436599,
-1.29383
],
[
1.14524,
0.858623,
-0.16284
],
[
-0.458514,
1.1792,
2.3385
],
[
0.348827,
-1.58125,
-0.697917
],
[
-1.13189,
-0.239926,
-0.442018
],
[
2.73809,
-1.05891,
-0.0731277
],
[
-1.26554,
0.968099,
1.35214
],
[
0.679306,
-0.874444,
-1.42649
],
[
1.39404,
0.159925,
0.328155
],
[
-0.569834,
1.14707,
-1.55835
],
[
-0.708369,
0.465037,
0.443342
],
[
1.0568,
-0.459927,
-1.1421
],
[
-0.443515,
0.558405,
1.71257
],
[
-0.163383,
-1.14843,
0.12786
],
[
0.986221,
0.208368,
-2.20492
],
[
0.178926,
-0.75805,
-0.837108
],
[
-0.706388,
0.271083,
0.14816
],
[
-0.102635,
-0.308344,
1.30715
],
[
-0.788708,
-0.608864,
-0.750401
],
[
0.420536,
0.894805,
0.940618
],
[
-0.695302,
1.73345,
0.662222
],
[
-0.597212,
-1.57597,
0.209391
],
[
-0.750627,
0.579631,
1.1712
],
[
-0.378836,
1.96832,
-0.989423
],
[
-0.192395,
-0.703121,
-0.679066
],
[
0.237779,
0.132587,
0.200193
],
[
1.78587,
-1.47867,
2.37657
],
[
-0.487507,
-1.65783,
-0.189213
],
[
1.10143,
0.214358,
-0.0902475
],
[
-1.64469,
-0.988519,
-0.364918
],
[
-0.723535,
0.29681,
0.684873
],
[
-0.295494,
0.0560007,
0.864358
],
[
-0.081368,
1.27811,
0.744499
],
[
-2.06419,
-0.112732,
0.0723397
],
[
-2.19795,
-1.63463,
-0.734681
],
[
0.868445,
0.779181,
1.11663
],
[
0.154422,
-1.38336,
-0.295039
],
[
0.20263,
-0.760914,
-0.0724477
],
[
-0.789775,
1.05785,
-1.09393
],
[
-0.487421,
-0.0945566,
0.210992
],
[
0.372474,
0.638214,
-0.453093
],
[
0.432636,
-0.395874,
-1.03064
],
[
0.645484,
-0.299939,
-0.0311567
],
[
-0.794177,
-0.0207323,
-0.941328
],
[
-0.548297,
0.382711,
-0.0722624
],
[
0.398725,
-0.209678,
1.40478
],
[
-0.638704,
-0.573923,
0.137315
],
[
-0.150568,
-0.107897,
1.0669
],
[
-0.655182,
-1.01771,
-2.70039
],
[
1.20725,
1.00975,
1.4643
],
[
-0.952877,
-0.88309,
-0.391521
],
[
0.413732,
0.565619,
0.623487
],
[
0.205817,
-0.811077,
1.01273
],
[
0.115514,
-1.15784,
-1.8366
],
[
-0.488886,
1.24511,
-0.286406
],
[
0.619265,
0.186805,
1.22213
],
[
-0.916894,
0.325768,
-0.431467
],
[
0.704746,
0.368192,
0.640264
],
[
0.243644,
-0.132217,
-0.885481
],
[
0.913114,
0.0377695,
-0.293058
],
[
1.276,
-0.668329,
-0.949176
],
[
0.963781,
-0.135248,
-1.46778
],
[
-1.49884,
0.900441,
-0.415868
],
[
-2.9482,
-1.91646,
2.07202
],
[
2.4691,
2.00481,
-0.988134
],
[
-2.7772,
-0.77654,
-1.22005
],
[
1.0608,
0.809658,
1.52115
],
[
-2.15321,
-0.294849,
1.36196
],
[
0.406843,
0.207109,
-0.576983
],
[
-0.309821,
0.916558,
-0.0494705
],
[
0.160331,
0.546544,
-0.541269
],
[
-0.114357,
1.00217,
-0.116997
],
[
1.33008,
-0.629564,
0.727742
],
[
-0.614899,
-1.21956,
0.451093
],
[
-1.28429,
-2.56332,
-0.598753
],
[
0.570863,
-0.214715,
3.65001
],
[
-1.46266,
-0.540728,
-0.00093485
],
[
-2.10435,
-1.87756,
1.50221
],
[
0.981131,
1.788,
-1.03635
],
[
0.417552,
-0.563092,
0.750862
],
[
0.0229083,
0.587501,
0.118057
],
[
1.03988,
0.299011,
-1.12318
],
[
-0.492344,
0.477891,
-0.133044
],
[
0.0359222,
-0.166938,
0.842496
],
[
-0.877249,
-1.15403,
-0.58958
],
[
0.35723,
1.439,
-1.49974
],
[
-0.851395,
0.346422,
1.91076
],
[
-0.476855,
0.185589,
0.0631116
],
[
2.0754,
-1.27956,
-0.352061
],
[
-1.03612,
0.889406,
0.676814
],
[
-0.401639,
-1.06067,
-0.539031
],
[
1.64393,
1.88631,
1.13687
],
[
-1.18554,
0.011456,
0.161713
],
[
1.63467,
-0.0736082,
-0.755667
],
[
-0.506366,
-0.909521,
0.371541
],
[
-0.839964,
-0.607507,
1.64606
],
[
0.653138,
0.339085,
0.421432
],
[
-0.0375105,
-0.497194,
-0.863608
],
[
2.39678,
1.47105,
-1.52674
],
[
0.116915,
0.343802,
-0.854669
],
[
0.806972,
1.79203,
-0.344062
],
[
1.13977,
-1.2481,
-1.30651
]
] |
[
[
-0.223908,
0.0926688,
0.0622997
],
[
0.0926688,
-0.405905,
0.309502
],
[
0.0622997,
0.309502,
-0.114616
]
] | true
| null | null | null | null | null | 4.081418
| 1.704312
| null |
CO_7844450302672918011917358
|
7844450302672918011917358227710176660164739492328410069081068703878301372661747692460034758381260125582769439341713379804143480394919483301018442620298144
|
8663987067824343114974869836798627839267909408184701269658632219612323989133618344517540218809244025837187432916868251388918618859425431913223941845195519
|
[
[
16.25,
0,
0
],
[
0,
16.25,
0
],
[
0,
0,
16.25
]
] |
[
[
1.23461,
1.36294,
1.36903
],
[
2.58741,
2.76018,
-0.0705087
],
[
3.88191,
3.95655,
1.61681
],
[
2.59477,
-0.159916,
2.7519
],
[
4.08969,
1.16998,
4.06458
],
[
0.142707,
2.86525,
2.51855
],
[
1.40195,
4.01643,
4.00718
],
[
0.194253,
0.0520975,
5.31477
],
[
1.38538,
1.62268,
6.83161
],
[
2.72391,
2.72376,
5.32747
],
[
4.16109,
4.03551,
6.61871
],
[
2.6306,
0.096525,
8.12323
],
[
4.43183,
1.42846,
9.42308
],
[
-0.0766675,
2.83429,
8.20277
],
[
1.33104,
4.00203,
9.2627
],
[
-0.0049075,
0.0680387,
10.9214
],
[
1.34662,
1.40806,
12.2537
],
[
2.64142,
2.61107,
10.6738
],
[
3.82471,
4.0559,
11.9335
],
[
2.83733,
0.119957,
13.7605
],
[
4.06897,
1.41463,
15.0367
],
[
-0.13403,
2.80296,
13.6047
],
[
1.25895,
4.20261,
14.7734
],
[
0.073385,
5.44284,
0.240175
],
[
1.17042,
7.11994,
1.46879
],
[
2.73229,
7.98983,
0.159169
],
[
4.05413,
9.61084,
1.45275
],
[
2.48675,
5.47463,
2.83865
],
[
4.14565,
6.74339,
4.02564
],
[
-0.134924,
8.38253,
3.19498
],
[
1.52461,
9.79873,
4.25831
],
[
0.0903175,
5.08287,
5.62562
],
[
1.32676,
6.88269,
6.68371
],
[
2.55543,
8.07864,
5.29462
],
[
3.92884,
9.34391,
6.80868
],
[
2.63299,
5.53312,
7.94269
],
[
3.77726,
6.90033,
9.54688
],
[
0.123061,
8.25255,
8.20385
],
[
1.38325,
9.70705,
9.35828
],
[
0.175061,
5.47118,
10.9725
],
[
1.4104,
6.84456,
12.3923
],
[
2.69059,
8.34099,
10.8326
],
[
4.26519,
9.63979,
12.4442
],
[
2.81807,
5.5476,
13.6753
],
[
4.12778,
6.85046,
15.0452
],
[
0.0239688,
8.02154,
13.7309
],
[
1.55857,
9.43204,
14.8352
],
[
0.0321263,
10.6148,
0.0688512
],
[
1.23638,
12.3498,
1.40239
],
[
2.64207,
13.4999,
-0.132015
],
[
4.12899,
14.8505,
1.24384
],
[
2.58812,
11.0108,
2.70962
],
[
4.1462,
11.9658,
3.98093
],
[
-0.158438,
13.7188,
2.84105
],
[
1.44602,
14.6902,
4.0293
],
[
-0.0175988,
10.8446,
5.54512
],
[
1.30359,
12.0864,
6.85019
],
[
2.96073,
13.4412,
5.37202
],
[
3.97109,
15.1315,
6.69537
],
[
2.79155,
10.946,
8.07827
],
[
4.31633,
12.231,
9.26747
],
[
0.0567775,
13.5792,
8.00061
],
[
1.22762,
15.0727,
9.50869
],
[
0.201403,
10.9177,
10.7933
],
[
1.39534,
12.2297,
12.1097
],
[
2.81224,
13.5594,
10.5839
],
[
4.047,
14.866,
12.1837
],
[
2.8217,
10.891,
13.4822
],
[
4.24057,
12.2794,
14.9058
],
[
0.149614,
13.6225,
13.7475
],
[
1.23866,
15.04,
15.0036
],
[
5.4823,
-0.0354737,
0.01131
],
[
6.78004,
1.28204,
1.47904
],
[
8.02906,
2.6825,
-0.00182
],
[
9.80015,
3.97581,
1.35644
],
[
8.38329,
0.0550388,
2.72751
],
[
9.60442,
1.21163,
4.07491
],
[
5.50139,
2.60081,
2.78237
],
[
6.94546,
4.04445,
3.91056
],
[
5.63664,
0.0853125,
5.4861
],
[
6.97586,
1.32951,
6.78821
],
[
8.15326,
2.64154,
5.45093
],
[
9.19456,
4.3471,
6.91745
],
[
8.35768,
0.0645287,
8.35528
],
[
9.68807,
1.55769,
9.45282
],
[
5.60396,
2.81112,
7.8103
],
[
6.47158,
4.08247,
9.53314
],
[
5.67622,
0.0508787,
11.0877
],
[
6.84617,
1.41403,
12.3974
],
[
8.02622,
2.73242,
10.7753
],
[
9.43935,
4.0775,
12.3114
],
[
8.27664,
-0.093405,
13.5429
],
[
9.52946,
1.40213,
14.9461
],
[
5.19605,
2.75065,
13.3849
],
[
6.55913,
3.74611,
15.05
],
[
5.27902,
5.39219,
0.252769
],
[
6.8562,
6.7378,
1.5326
],
[
8.18098,
7.9072,
-0.0086775
],
[
9.59855,
9.1375,
1.29465
],
[
8.25583,
5.32855,
2.74662
],
[
9.44221,
6.66037,
4.34973
],
[
5.47173,
8.18555,
2.70657
],
[
6.73182,
9.53038,
4.10792
],
[
5.37379,
5.2947,
5.289
],
[
6.6054,
6.75555,
7.00094
],
[
8.02488,
8.01744,
5.46161
],
[
9.34004,
9.34687,
6.65319
],
[
7.93273,
5.44677,
8.45686
],
[
8.53208,
7.8883,
10.5361
],
[
5.42245,
8.22933,
8.24543
],
[
6.99982,
9.44838,
9.48777
],
[
5.36058,
5.58092,
10.9479
],
[
7.10973,
6.70797,
12.2725
],
[
9.43714,
9.39044,
12.1646
],
[
8.11179,
5.19584,
13.621
],
[
9.64816,
6.89413,
14.8486
],
[
5.65117,
8.05249,
13.6108
],
[
6.6547,
9.60646,
14.8672
],
[
5.51008,
10.8437,
0.0258537
],
[
6.81564,
12.1077,
1.56081
],
[
8.05282,
13.4728,
0.139214
],
[
9.62853,
14.6808,
1.60296
],
[
8.32117,
10.6596,
2.67642
],
[
9.43338,
12.1986,
4.14325
],
[
5.46604,
13.5269,
2.61779
],
[
6.85331,
15.0491,
3.98518
],
[
5.34025,
10.8063,
5.76753
],
[
6.85696,
12.3108,
6.85952
],
[
8.14512,
13.5983,
5.37388
],
[
9.5264,
14.9027,
6.72524
],
[
8.25768,
10.8798,
8.10865
],
[
9.55331,
12.2035,
9.37857
],
[
5.56397,
13.7099,
8.03203
],
[
6.9081,
15.1006,
9.54844
],
[
5.52654,
10.7228,
10.6574
],
[
6.67171,
12.1525,
12.0802
],
[
8.18421,
13.5904,
10.8513
],
[
9.60976,
14.8434,
12.1807
],
[
7.96759,
10.9272,
13.3151
],
[
9.41065,
12.1997,
14.9353
],
[
5.45937,
13.6223,
13.5428
],
[
7.01343,
14.9903,
14.9956
],
[
10.8781,
-0.00492375,
0.153757
],
[
12.4812,
1.26399,
1.37472
],
[
13.6917,
2.59184,
-0.103886
],
[
14.9552,
4.11055,
1.37386
],
[
14.3771,
-0.0663325,
2.44411
],
[
15.0825,
1.42412,
3.91771
],
[
11.0455,
2.75529,
2.85105
],
[
12.2528,
4.18732,
4.24151
],
[
11.0551,
-0.115895,
5.5751
],
[
12.3266,
1.36923,
6.81501
],
[
13.5943,
2.5843,
5.36785
],
[
14.7191,
3.97912,
6.88015
],
[
13.6012,
0.0978737,
8.28124
],
[
14.9051,
1.55049,
9.76545
],
[
10.8782,
2.8404,
7.96081
],
[
11.9806,
4.30594,
9.35441
],
[
10.9004,
0.219034,
10.9353
],
[
12.266,
1.53234,
12.2299
],
[
13.4083,
3.05986,
11.0027
],
[
14.8548,
4.19841,
12.1484
],
[
13.5664,
0.102375,
13.6225
],
[
15.033,
1.16764,
14.9531
],
[
10.9574,
2.9296,
13.6108
],
[
12.4583,
4.31074,
15.0446
],
[
10.934,
5.39672,
0.025285
],
[
12.0705,
6.84192,
1.39519
],
[
13.6707,
8.00117,
0.0695338
],
[
14.8361,
9.37446,
1.45871
],
[
13.5199,
5.51299,
2.82779
],
[
14.8469,
6.67488,
4.3661
],
[
10.6635,
8.09739,
3.02884
],
[
12.1673,
9.44102,
4.19393
],
[
11.05,
5.43085,
5.79233
],
[
12.2626,
7.14737,
6.93552
],
[
13.5163,
8.14999,
5.57544
],
[
15.1169,
9.60453,
7.00755
],
[
13.4263,
5.4809,
7.97688
],
[
15.2212,
6.67938,
9.30389
],
[
10.3105,
7.96666,
8.47785
],
[
12.0599,
9.29396,
9.39598
],
[
10.5476,
5.53074,
10.8729
],
[
12.1835,
6.77545,
12.0195
],
[
13.5866,
8.11653,
10.6142
],
[
15.0337,
9.56829,
12.1204
],
[
13.634,
5.7445,
13.438
],
[
14.939,
6.73064,
14.8154
],
[
11.1887,
8.32583,
13.5173
],
[
12.5529,
9.64772,
14.9438
],
[
10.7444,
10.566,
0.00368875
],
[
12.0186,
12.1657,
1.28632
],
[
13.4506,
13.4504,
-0.0184275
],
[
15.8028,
16.0443,
0.577086
],
[
13.4679,
10.7936,
2.69358
],
[
14.7695,
12.2368,
4.07217
],
[
11.068,
13.554,
2.9583
],
[
12.4149,
14.9027,
4.18178
],
[
10.816,
10.7783,
5.31692
],
[
12.1849,
12.054,
6.76289
],
[
13.4105,
13.6203,
5.64348
],
[
15.0442,
14.9421,
6.67319
],
[
13.4579,
10.767,
8.16244
],
[
14.8059,
12.0705,
9.34931
],
[
10.9827,
13.5597,
8.06362
],
[
12.0244,
15.0272,
9.55736
],
[
10.9026,
10.8817,
10.748
],
[
12.3287,
12.284,
11.9363
],
[
13.5993,
13.6734,
10.6808
],
[
14.9207,
14.9273,
12.3535
],
[
13.4941,
10.8766,
13.4483
],
[
14.9351,
12.0936,
15.0274
],
[
10.8577,
13.3168,
13.5576
],
[
12.0858,
14.9747,
14.9905
]
] |
[
true,
true,
true
] |
Si214
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 214
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_1284"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1019410555768524862199675
|
10194105557685248621996755952401254459448425653159332536232897813301100298980504286539891401769740281358018356634374060345432753468673255002303658488875610
| 2025-04-16T15:42:26
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -31.87992
|
[
[
0.387786,
-0.804153,
-0.523097
],
[
-3.29017,
-0.507101,
2.96736
],
[
-0.85358,
-1.33805,
0.573471
],
[
0.444776,
0.638873,
-0.375245
],
[
-1.51908,
0.595651,
0.652464
],
[
1.11763,
0.9491,
-1.23165
],
[
-0.361799,
8.43639,
-10.4541
],
[
4.07442,
-7.97065,
8.3908
]
] |
[
[
2.25821,
2.54082,
2.54118
],
[
2.54082,
2.25713,
2.54035
],
[
2.54118,
2.54035,
2.25665
]
] | true
| null | null | null | null | null | 13.438444
| 4.678255
| null |
CO_2054329127224797981496661
|
2054329127224797981496661538254373780170811665186228799031784008992818579305973886244337248374390702688524501238914882987335297496124070974800084044413720
|
1655548922334709939754164172700287402742580643734122830706552473925121770797169977360108159228110469706847243768249156133810412611353982251226525410656017
|
[
[
-3.30034,
3.30877,
3.04016
],
[
3.38302,
-3.34114,
3.49284
],
[
3.216,
3.31363,
-3.02829
]
] |
[
[
2.7039,
0.659764,
-0.608823
],
[
4.15371,
-0.697004,
0.650177
],
[
0.831508,
0.750335,
0.626644
],
[
0.727845,
-0.71993,
2.60765
],
[
-0.649393,
2.4629,
0.501099
],
[
0.617361,
3.90012,
-0.642165
],
[
-0.764392,
0.53236,
4.14797
],
[
2.63165,
2.66098,
2.51175
]
] |
[
true,
true,
true
] |
Si8
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_194"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1019416639824256119765742
|
10194166398242561197657428503207952622657683261773650269363563810486906330331860387913240970224731044807401495376393699262649110144845252456161355482218952
| 2025-04-16T17:18:32
|
DS_yg0yzoiwoux8_0
| 1
|
VASP
|
DFT-PBE
| -958.0525
|
[
[
-0.00553141,
-0.0039346,
0.00533629
],
[
-0.0505695,
-0.060555,
-0.0521838
],
[
-0.0154301,
-0.0276726,
0.09858
],
[
-0.0759197,
-0.007772,
-0.0328388
],
[
0.112122,
-0.00984933,
-0.00500681
],
[
0.0720841,
-0.0551601,
0.0436175
],
[
-0.136606,
0.0215862,
0.0237291
],
[
0.0612837,
-0.0807489,
-0.0336336
],
[
0.0212261,
-0.0235042,
0.127266
],
[
0.0152922,
-0.0371726,
-0.0422268
],
[
-0.00917954,
-0.0344178,
-0.0963688
],
[
-0.0230169,
0.0242689,
-0.0721057
],
[
0.0756076,
-0.0689536,
-0.0207536
],
[
-0.00394726,
0.238611,
-0.0120454
],
[
-0.0241726,
-0.0314863,
-0.0152126
],
[
-0.059385,
0.0407386,
-0.0546323
],
[
-0.137693,
-0.0315699,
-0.0440506
],
[
0.0404524,
0.0116283,
-0.0208157
],
[
0.0673585,
0.013796,
0.113771
],
[
0.0718067,
0.000222655,
-0.0197301
],
[
0.00535,
-0.0533329,
0.0723832
],
[
0.0538244,
0.0182621,
0.0932716
],
[
-0.0689934,
0.0546973,
0.0568887
],
[
0.108522,
0.013462,
0.0214579
],
[
0.00290025,
0.0704521,
-0.0487063
],
[
0.014945,
-0.0654318,
-0.0487308
],
[
0.100538,
0.107144,
0.00981458
],
[
0.0445533,
0.174167,
-0.144641
],
[
-0.0311257,
0.0305992,
0.0378529
],
[
-0.0394242,
0.0327664,
-0.0131246
],
[
0.0888842,
-0.0581684,
0.12215
],
[
-0.0475854,
0.0438126,
0.0184562
],
[
0.0272248,
-0.00663107,
-0.136164
],
[
-0.0256576,
0.0246532,
0.00786415
],
[
-0.124625,
-0.102192,
-0.0100494
],
[
-0.00399969,
-0.0486135,
-0.0761458
],
[
0.0430432,
0.0876085,
0.0175483
],
[
0.0194645,
0.109846,
0.0238139
],
[
-0.171832,
-0.00261295,
0.00663954
],
[
0.0649209,
0.129801,
0.062076
],
[
-0.0744196,
0.0451251,
-0.094402
],
[
-0.0469804,
0.0651549,
-0.121383
],
[
0.0724592,
-0.0842221,
-0.0410911
],
[
0.0982315,
0.0167735,
0.132081
],
[
-0.0603247,
0.00391595,
0.0736789
],
[
0.0546801,
0.0276089,
0.0948331
],
[
-0.0594678,
-0.0465724,
0.0103201
],
[
0.0276786,
0.123279,
0.0647892
],
[
-0.0700021,
-0.00947263,
-0.0249387
],
[
0.130543,
0.0841963,
-0.0328868
],
[
0.00674924,
-0.0715499,
-0.119003
],
[
-0.0138185,
0.0232629,
0.0554784
],
[
-0.14182,
-0.0604128,
-0.0227287
],
[
-0.0577307,
-0.046749,
-0.0425609
],
[
-0.0903553,
0.102776,
-0.059959
],
[
0.00325968,
-0.107385,
-0.0667862
],
[
-0.042556,
-0.0671881,
-0.110573
],
[
0.000766803,
-0.139783,
0.0166059
],
[
-0.000612235,
-0.0603021,
0.0068236
],
[
-0.0144944,
-0.0423374,
0.0245557
],
[
0.138293,
-0.0184877,
0.0831957
],
[
-0.0536977,
-0.0241211,
-0.0926775
],
[
-0.0625851,
-0.0753669,
-0.00482501
],
[
-0.0387091,
-0.0982858,
0.0372379
],
[
-0.11087,
0.0153398,
0.0570204
],
[
-0.024263,
-0.0281753,
-0.066524
],
[
0.0715319,
-0.0461353,
0.00926604
],
[
0.154079,
0.0134232,
0.0870847
],
[
-0.00482785,
-0.0935225,
0.12267
],
[
-0.0192764,
0.084151,
-0.0799178
],
[
0.0515124,
0.0351165,
-0.0471268
],
[
0.0367825,
0.0589103,
0.133335
],
[
-0.0537267,
-0.0589431,
-0.0026864
],
[
0.0832713,
-0.0900868,
0.0557738
],
[
0.0596027,
-0.148893,
0.0212835
],
[
-0.0549686,
0.00735812,
-0.0526119
],
[
0.000129082,
-0.0230776,
-0.0470034
],
[
-0.0154595,
-0.0478391,
0.070925
],
[
-0.0483394,
-0.0209293,
-0.0638365
],
[
-0.0851143,
0.0621206,
0.111552
],
[
-0.0181223,
0.0501709,
0.0691757
],
[
0.087728,
0.0252856,
0.0236802
],
[
0.19465,
-0.0323015,
-0.167186
],
[
0.00774233,
0.0486781,
-0.0257216
],
[
0.0184622,
0.017565,
0.0330019
],
[
0.0233322,
-0.101794,
0.0472527
],
[
-0.034437,
0.0275874,
-0.159957
],
[
0.021063,
0.0597754,
-0.0186915
],
[
0.0376109,
0.082017,
0.045063
],
[
0.066545,
0.0814666,
0.0724325
],
[
0.0161078,
0.0960335,
0.0257732
],
[
0.0398525,
-0.0369201,
0.078544
],
[
0.079569,
0.0222553,
0.0597861
],
[
0.0288532,
-0.119406,
0.00946902
],
[
-0.0530059,
0.0388086,
0.0629942
],
[
-0.0451127,
0.105996,
0.0469343
],
[
-0.0669549,
0.0214632,
0.0619395
],
[
-0.00155327,
-0.0464282,
-0.028763
],
[
0.0568503,
-0.0210894,
0.00984407
],
[
-0.0183831,
-0.0794408,
0.178533
],
[
-0.0019891,
0.0917848,
-0.123748
],
[
0.0439115,
-0.0635005,
0.0125052
],
[
0.0964097,
0.0205051,
-0.0604076
],
[
-0.0443168,
-0.139373,
-0.00225257
],
[
-0.0351013,
-0.000526959,
-0.00620853
],
[
0.0493762,
-0.0135152,
0.0654212
],
[
-0.0187511,
0.00902501,
-0.00743826
],
[
-0.0390019,
0.00866168,
-0.0524974
],
[
-0.108668,
-0.0832428,
-0.0660805
],
[
0.026987,
0.0106355,
0.0580799
],
[
-0.0416201,
0.0154593,
-0.00415558
],
[
-0.0370462,
0.0746298,
-0.121876
],
[
-0.0341617,
0.00794569,
-0.0346741
],
[
-0.0670703,
-0.042603,
-0.0283091
],
[
-0.0567131,
0.0503287,
-0.0944747
],
[
0.0428124,
0.0283156,
-0.0721857
],
[
0.0473502,
-0.115039,
0.078912
],
[
-0.00773931,
-0.158676,
0.0687495
],
[
-0.0227664,
-0.0054122,
0.0357604
],
[
0.0231703,
0.0272643,
0.00558551
],
[
-0.0879503,
-0.0782583,
0.0483372
],
[
-0.00148812,
-0.106854,
-0.0999409
],
[
-0.0394524,
-0.00809232,
0.00272182
],
[
-0.00930749,
0.110512,
0.0150472
],
[
-0.0676676,
-0.0113051,
-0.0378785
],
[
0.0371277,
0.0791417,
-0.00988552
],
[
-0.0118659,
0.0287035,
0.00963468
],
[
0.0311476,
-0.0312457,
-0.109651
],
[
-0.0448918,
0.0580099,
-0.0254978
],
[
0.0753832,
0.0597808,
-0.00899006
],
[
-0.0464265,
-0.0453175,
-0.0413382
],
[
-0.0286199,
0.0172479,
-0.00969067
],
[
-0.0254853,
0.053831,
0.0179549
],
[
0.0113622,
0.0115182,
0.0489615
],
[
0.00246948,
0.0327806,
0.0232236
],
[
0.0623415,
0.00298692,
0.0731014
],
[
0.0629041,
-0.0972961,
0.059994
],
[
-0.0163269,
-0.0744515,
0.0737926
],
[
-0.005933,
0.0234294,
0.135372
],
[
0.0905866,
-0.0421461,
-0.0600675
],
[
-0.120002,
0.00134012,
0.0210958
],
[
-0.0299484,
-0.0636972,
0.0128897
],
[
0.11778,
0.114242,
-0.0165
],
[
0.0301377,
-0.0170694,
0.0524862
],
[
0.0234006,
-0.0141399,
-0.0454031
],
[
0.0396968,
0.0394368,
0.069178
],
[
-0.00405429,
0.0674207,
-0.0159621
],
[
0.0536437,
0.168646,
0.0064593
],
[
0.000957956,
-0.018032,
-0.142402
],
[
-0.0361061,
-0.131488,
-0.0606654
],
[
0.0149589,
-0.00697668,
-0.0872128
],
[
-0.110486,
0.0584385,
-0.0438173
],
[
0.0303097,
-0.0515535,
-0.0919347
],
[
-0.0359371,
0.017544,
-0.0163972
],
[
-0.0593067,
0.00759067,
0.028016
],
[
0.0418878,
0.0155464,
-0.0343492
],
[
0.0245088,
0.0505295,
-0.0209556
],
[
0.0294977,
-0.0235681,
-0.0203991
],
[
-0.0188835,
0.040262,
-0.0145917
],
[
-0.0341331,
-0.00342754,
-0.00222057
],
[
-0.0464136,
0.0384304,
0.00698047
],
[
0.0626018,
0.0000526285,
0.0134612
],
[
-0.0113444,
-0.027741,
0.0191394
],
[
0.0227179,
0.021072,
0.107837
],
[
0.0361725,
-0.021951,
0.00570664
],
[
-0.0106551,
0.0464469,
0.00980651
],
[
0.0347148,
-0.0442107,
0.0695094
],
[
-0.00244832,
-0.0991954,
0.0662186
],
[
-0.142912,
-0.0493893,
-0.0234283
],
[
-0.0129055,
-0.00119518,
-0.110596
],
[
0.0293631,
-0.0799681,
0.0154023
],
[
0.0527686,
-0.00061,
0.0430838
],
[
-0.0544864,
-0.065182,
0.0260576
],
[
-0.0336493,
-0.0352702,
0.0468099
],
[
0.0664953,
-0.0593973,
0.0910872
],
[
-0.0576168,
-0.016505,
0.00718771
],
[
-0.0309728,
-0.0531439,
-0.00739494
],
[
-0.0552515,
-0.0671554,
0.0609944
],
[
0.0299776,
0.0121098,
-0.0430307
],
[
-0.0035372,
0.00483418,
0.00479079
],
[
0.0815586,
0.0286855,
-0.0735994
],
[
-0.0270512,
-0.0276048,
0.0624988
],
[
0.0225912,
-0.020832,
0.0586949
],
[
0.0747048,
0.0363557,
0.0520401
],
[
0.0411659,
-0.000559749,
-0.000522548
],
[
-0.0144976,
-0.0580756,
-0.0323206
],
[
-0.14408,
0.0797584,
-0.00418819
],
[
0.0213294,
0.0652539,
0.0260113
],
[
0.0482616,
-0.00328697,
-0.028946
],
[
0.110226,
0.060245,
0.00242888
],
[
0.0281243,
-0.017579,
0.0149318
],
[
-0.0131229,
-0.0853488,
0.075277
],
[
0.015804,
0.0135415,
0.0410824
],
[
0.00973841,
0.109503,
-0.15974
],
[
0.00792768,
0.0433443,
-0.0738125
],
[
0.018697,
-0.0821142,
0.0652173
],
[
-0.00876635,
0.0196519,
0.0658438
],
[
-0.00561083,
0.0543355,
-0.0423263
],
[
0.00491105,
0.0340864,
-0.0672095
],
[
-0.0469176,
-0.0165186,
0.00769933
],
[
0.0887278,
-0.0522666,
-0.0381922
],
[
0.037487,
0.0222864,
-0.116324
],
[
-0.0229127,
0.0259976,
-0.0402594
],
[
0.0914139,
0.0481718,
0.044761
],
[
-0.0141034,
0.024487,
0.115364
],
[
0.010822,
-0.0479462,
-0.0782774
],
[
0.0572968,
0.0762701,
0.0999193
],
[
0.0234701,
0.00889092,
0.0493961
],
[
-0.117432,
-0.00691945,
-0.0347432
],
[
0.0824354,
0.0167905,
0.114967
],
[
-0.0566529,
-0.0561769,
-0.105111
],
[
0.028903,
0.0244178,
-0.0305035
],
[
-0.0156154,
0.0582474,
0.121101
],
[
0.0145461,
0.00463168,
0.0914945
],
[
-0.0409862,
-0.0156707,
0.0140595
],
[
0.0893426,
0.0468895,
-0.0557828
],
[
0.0153037,
0.0394158,
0.00502028
],
[
-0.0123421,
-0.0379261,
0.0449902
],
[
-0.0533549,
-0.0224881,
-0.0959743
],
[
0.00127235,
-0.0782432,
-0.00707938
],
[
0.000705325,
0.0233247,
-0.00678356
],
[
-0.080346,
0.0338446,
-0.0694575
],
[
-0.0684355,
0.0154585,
-0.00458596
],
[
-0.0649463,
0.0890068,
-0.0883322
],
[
-0.0573616,
-0.0249788,
0.0238806
],
[
0.0596325,
-0.0657616,
0.0660241
],
[
0.098681,
0.0105904,
-0.0035209
],
[
-0.0247388,
0.0231003,
0.0725532
],
[
-0.017905,
-0.0297482,
-0.0399236
],
[
0.0323035,
0.0646335,
0.0480544
],
[
-0.0459047,
-0.0264405,
-0.0111296
],
[
-0.0581914,
0.0447466,
-0.00851785
],
[
-0.0637187,
-0.00481403,
-0.0049223
],
[
0.0505282,
0.0735422,
0.0594366
],
[
0.0598099,
-0.0446649,
-0.0314413
],
[
0.00492323,
0.0379433,
-0.00499172
],
[
0.0579305,
-0.050464,
0.0415686
],
[
-0.00969791,
-0.0483967,
0.0789575
],
[
-0.0471067,
0.00959565,
0.0170834
],
[
0.0418276,
-0.0476975,
-0.0826529
],
[
-0.0490388,
0.0143012,
0.00226648
],
[
-0.0149225,
0.0220267,
-0.0896768
],
[
-0.0911826,
-0.0030529,
0.0188171
],
[
-0.0145564,
0.022335,
-0.000102337
],
[
0.071839,
-0.00185672,
-0.0641653
],
[
-0.0261547,
0.0187497,
-0.00241418
],
[
-0.0288826,
-0.0158703,
-0.00302113
],
[
-0.024372,
0.0975923,
0.00119264
],
[
-0.0100992,
0.0432877,
-0.101785
],
[
0.0105906,
0.0125071,
-0.105583
]
] |
[
[
0.51135,
0.498033,
0.444351
],
[
0.498033,
0.578103,
0.473549
],
[
0.444351,
0.473549,
0.515173
]
] | true
| null | null | null | null | null | 0.258618
| 0.096021
| null |
CO_1268761955677290082747274
|
12687619556772900827472747546063889739832135680439219484687930846859825084177783613788851137273160909754494922379009115145842869452898950812367558881497929
|
8812195190422721408881698610482377663722119043508419128806292040363514069557914825826187048023947654531458415989449029492724534144323929761159883856723130
|
[
[
0,
16.42598265,
16.42598265
],
[
16.42598265,
0,
16.42598265
],
[
16.42598265,
16.42598265,
0
]
] |
[
[
3.29381344,
3.28992738,
3.30053774
],
[
3.29595604,
6.58474986,
6.59741282
],
[
3.30286892,
9.85237979,
9.83313149
],
[
3.31855244,
13.13603162,
13.13132393
],
[
3.25046198,
16.43275213,
16.42896052
],
[
6.5400909,
3.29426203,
6.56042922
],
[
6.62419932,
6.55900575,
9.84688563
],
[
6.55289758,
9.8811471,
13.13333053
],
[
6.55589467,
13.15492511,
16.3983755
],
[
6.58289537,
16.46161077,
19.72251147
],
[
9.86834765,
3.30259772,
9.88978372
],
[
9.87978753,
6.57918655,
13.15886406
],
[
9.83787105,
9.87111559,
16.40587166
],
[
9.84824898,
13.07913481,
19.71920771
],
[
9.84271228,
16.44820569,
23.00417969
],
[
13.16326803,
3.26352458,
13.16155398
],
[
13.18290316,
6.58567612,
16.44178954
],
[
13.14417809,
9.84509618,
19.72640294
],
[
13.11066448,
13.13243104,
22.96095456
],
[
13.126713,
16.4388235,
26.29168013
],
[
16.4270009,
3.28860443,
16.38826531
],
[
16.4185315,
6.55676606,
19.69799799
],
[
16.43797411,
9.83837943,
22.98428208
],
[
16.38424127,
13.13490365,
26.25981537
],
[
16.42756677,
16.40696054,
29.56885963
],
[
6.56749929,
6.6038339,
3.29514082
],
[
6.53360034,
9.83029177,
6.57149721
],
[
6.55179622,
13.08141884,
9.8825806
],
[
6.58479766,
16.43640231,
13.12863976
],
[
6.57894656,
19.69709193,
16.43007978
],
[
9.83717803,
6.60071887,
6.53898839
],
[
9.8802353,
9.85636785,
9.8458002
],
[
9.85892965,
13.15545304,
13.16812109
],
[
9.86185232,
16.40816867,
16.42709518
],
[
9.89192551,
19.73813274,
19.72935437
],
[
13.15669994,
6.58438208,
9.87876468
],
[
13.13165344,
9.82848787,
13.14216623
],
[
13.12443438,
13.11968563,
16.41157706
],
[
13.19049229,
16.42870509,
19.71841729
],
[
13.11633884,
19.67430416,
22.97999457
],
[
16.45474668,
6.5770786,
13.15275803
],
[
16.44075388,
9.84376255,
16.4537419
],
[
16.41332643,
13.16891069,
19.72002523
],
[
16.39020177,
16.41102252,
22.96067696
],
[
16.44924825,
19.71068443,
26.23700543
],
[
19.71869407,
6.55964981,
16.39630648
],
[
19.74473845,
9.85773515,
19.7053105
],
[
19.70319073,
13.11052059,
22.97028484
],
[
19.73687763,
16.41650502,
26.28201361
],
[
19.67029261,
19.68481745,
29.57896506
],
[
9.8631439,
9.89065709,
3.31205564
],
[
9.85097537,
13.15024519,
6.56406101
],
[
9.89668576,
16.44896293,
9.8589832
],
[
9.85959753,
19.74007626,
13.15237777
],
[
9.88676216,
22.95250273,
16.43520732
],
[
13.13047734,
9.89071721,
6.60132105
],
[
13.14144283,
13.1714986,
9.89125188
],
[
13.14227431,
16.47542124,
13.1401593
],
[
13.13649565,
19.7284966,
16.41890683
],
[
13.14249294,
23.0245645,
19.71156355
],
[
16.39208238,
9.86293611,
9.84166381
],
[
16.44328808,
13.15470993,
13.17021409
],
[
16.44413336,
16.44778748,
16.41260073
],
[
16.44206237,
19.75054815,
19.69740616
],
[
16.4619774,
22.9853887,
22.97933622
],
[
19.71710321,
9.86990779,
13.1590211
],
[
19.69194386,
13.14947694,
16.41227155
],
[
19.68140068,
16.40740782,
19.69616107
],
[
19.72161116,
19.73422352,
22.9669116
],
[
19.71821853,
22.97284188,
26.29415405
],
[
22.9839212,
9.83456302,
16.44197597
],
[
22.98463721,
13.13446688,
19.66677942
],
[
23.01530666,
16.44240075,
22.99648478
],
[
22.96582404,
19.7353666,
26.26824699
],
[
22.98730857,
23.04261649,
29.55269597
],
[
13.15563028,
13.1520279,
3.29300002
],
[
13.14642615,
16.43351051,
6.57583187
],
[
13.13974783,
19.74140496,
9.82933643
],
[
13.16121528,
23.01282255,
13.15475412
],
[
13.16312578,
26.27972021,
16.38860319
],
[
16.42453684,
13.12096226,
6.55575587
],
[
16.40113424,
16.4164357,
9.8436571
],
[
16.37843124,
19.72518364,
13.18519261
],
[
16.43810732,
22.99231718,
16.42488769
],
[
16.41756286,
26.28337302,
19.71043903
],
[
19.69435815,
13.17444378,
9.82584641
],
[
19.72554584,
16.4239588,
13.17880274
],
[
19.71799646,
19.70398099,
16.42102841
],
[
19.71197732,
22.97351994,
19.69584175
],
[
19.67548026,
26.26311272,
22.99825386
],
[
23.00237924,
13.1011995,
13.13804183
],
[
23.00764377,
16.42272439,
16.41330688
],
[
22.98813249,
19.70036382,
19.69844461
],
[
22.9998521,
23.04252944,
22.98150165
],
[
22.99001294,
26.28053822,
26.26782517
],
[
26.30353706,
13.09336841,
16.41536145
],
[
26.29793843,
16.42010083,
19.6947624
],
[
26.29038741,
19.72930607,
23.00058848
],
[
26.26554787,
23.00549969,
26.27353123
],
[
26.29647586,
26.3112374,
29.51465718
],
[
16.4282041,
16.39126798,
3.33403229
],
[
16.41662017,
19.72610678,
6.56968674
],
[
16.409921,
22.97793459,
9.88730323
],
[
16.44510151,
26.320444,
13.1418952
],
[
16.43174094,
29.56142491,
16.42024095
],
[
19.69034151,
16.42766286,
6.55460818
],
[
19.72001734,
19.71457936,
9.86134328
],
[
19.74468178,
22.99562126,
13.15592069
],
[
19.75220931,
26.30770466,
16.44904604
],
[
19.70504539,
29.57136164,
19.68481367
],
[
23.006354,
16.43147188,
9.85605724
],
[
23.01691952,
19.68702362,
13.17348335
],
[
23.01441095,
22.99496308,
16.42300807
],
[
23.00598803,
26.31198938,
19.7132114
],
[
22.99925633,
29.56713113,
23.03201631
],
[
26.27419467,
16.42539263,
13.17005492
],
[
26.28451249,
19.7339203,
16.40775704
],
[
26.2774664,
23.02606436,
19.69765238
],
[
26.27854625,
26.28670602,
22.97659259
],
[
26.27329601,
29.56902159,
26.28250589
],
[
29.59237573,
16.45681176,
16.40886086
],
[
29.56899416,
19.72466425,
19.74150614
],
[
29.58113855,
23.00219396,
23.00970654
],
[
29.58024415,
26.26301794,
26.28542808
],
[
29.59595199,
29.56262154,
29.56935767
],
[
16.42113222,
32.80568805,
16.42639445
],
[
16.43201854,
3.27494672,
19.68808655
],
[
16.40837055,
23.01165943,
6.60984351
],
[
16.45363136,
26.25468537,
9.87268214
],
[
32.83870198,
29.55512341,
29.55752915
],
[
3.29931778,
0.01918505,
3.28323592
],
[
19.70955777,
19.72046446,
6.58175311
],
[
19.73470365,
22.97068827,
9.85599006
],
[
19.68981883,
26.2805535,
13.13626273
],
[
3.28426156,
13.12479116,
16.39623684
],
[
22.95448699,
16.42335893,
6.56177303
],
[
6.55687431,
3.31164745,
9.83840078
],
[
6.59872969,
6.60286986,
13.10176801
],
[
6.57224065,
9.84759572,
16.36774663
],
[
22.9674829,
29.58226751,
19.75156312
],
[
9.87364306,
16.43245514,
26.28114549
],
[
9.88924298,
3.32816132,
13.12904926
],
[
26.24157251,
22.95441209,
16.45242027
],
[
9.85464838,
9.85925439,
19.6753661
],
[
26.26650846,
29.56085919,
23.00053247
],
[
29.55879691,
32.83121879,
29.55107752
],
[
13.16495252,
3.29009213,
16.43822576
],
[
29.54879119,
22.93729917,
19.70071698
],
[
29.54943722,
26.28855246,
23.06209015
],
[
13.1546894,
13.19550534,
26.29294756
],
[
3.27259879,
3.2921549,
0.03561284
],
[
3.32178787,
6.55888633,
3.29026017
],
[
19.68259386,
9.87208308,
23.02744283
],
[
3.28599253,
13.12743853,
9.86279222
],
[
3.29354569,
16.42760537,
13.14436041
],
[
6.56691667,
3.30511566,
3.29992111
],
[
6.55073099,
6.55018122,
6.56530544
],
[
6.58512979,
9.8585507,
9.84272657
],
[
6.57562342,
13.1341699,
13.15839592
],
[
6.57705429,
16.41967704,
16.43061297
],
[
9.88189054,
19.69978661,
23.00442888
],
[
9.8541804,
6.57893276,
9.84249841
],
[
9.85779642,
9.87774611,
13.12204604
],
[
9.82900151,
13.11495692,
16.40256938
],
[
9.86749613,
16.39786547,
19.70522131
],
[
13.15315193,
19.71951225,
26.27386106
],
[
13.14460467,
6.57253599,
13.13630133
],
[
13.13656941,
9.90029816,
16.44216898
],
[
13.19039916,
13.13084692,
19.70947991
],
[
13.11414367,
16.40979139,
23.03441402
],
[
16.41554197,
3.32358208,
13.11591882
],
[
16.40491337,
6.56356839,
16.42470767
],
[
16.4444443,
9.86460499,
19.70285285
],
[
16.42331638,
13.13440495,
22.97808275
],
[
16.40822337,
16.44654026,
26.24500899
],
[
6.60274025,
22.98951589,
16.41053253
],
[
6.58518827,
9.88529384,
3.30754917
],
[
23.00641281,
13.16252344,
22.96204573
],
[
6.55995648,
16.40775917,
9.88008237
],
[
22.98870609,
19.72808727,
29.5774859
],
[
9.83834346,
6.5586539,
3.31107304
],
[
9.84008001,
9.858087,
6.55474222
],
[
9.84931059,
13.13986298,
9.83993234
],
[
9.83638072,
16.43170809,
13.12389134
],
[
9.83937649,
19.69239804,
16.42442448
],
[
13.15966007,
23.02650622,
22.98185728
],
[
13.1837923,
9.83549552,
9.87726055
],
[
13.12635228,
13.12336768,
13.12589104
],
[
13.13973716,
16.43758202,
16.43938001
],
[
13.12190642,
19.69138604,
19.69284631
],
[
16.42375562,
22.99217263,
26.26256869
],
[
16.43137464,
9.90084087,
13.1306917
],
[
16.41731236,
13.15197928,
16.41480625
],
[
16.43936194,
16.41161189,
19.74782161
],
[
16.43287811,
19.69877871,
22.98460189
],
[
19.70090325,
6.5978481,
13.1154111
],
[
19.69782042,
9.84435635,
16.42566891
],
[
19.70575696,
13.11096146,
19.70318268
],
[
19.70918819,
16.41342072,
23.01011128
],
[
19.72956741,
19.70961148,
26.28618301
],
[
26.23835121,
9.84716766,
16.44607918
],
[
9.84712085,
13.12604084,
3.33075021
],
[
9.89197117,
16.43533429,
6.5931713
],
[
26.23705356,
19.69542814,
26.27217313
],
[
26.27685273,
22.98657679,
29.51576823
],
[
13.14850666,
9.86646277,
3.31723459
],
[
13.12501997,
13.12338296,
6.51679344
],
[
13.13491482,
16.44400491,
9.8433542
],
[
13.18365498,
19.70604721,
13.14372588
],
[
13.11352392,
23.00212004,
16.3863962
],
[
16.43985669,
9.87007813,
6.59757888
],
[
16.40558322,
13.14399724,
9.86686586
],
[
16.43482837,
16.40867673,
13.0929466
],
[
16.43292181,
19.7081292,
16.41464921
],
[
16.44126161,
22.99547737,
19.68479544
],
[
19.6725502,
9.83301027,
9.90344981
],
[
19.7256347,
13.14455835,
13.13715286
],
[
19.70623135,
16.4493266,
16.41617075
],
[
19.72271761,
19.70421062,
19.74998244
],
[
19.72602498,
23.02128686,
22.98468747
],
[
23.01753845,
26.27532068,
29.56896952
],
[
23.02907672,
13.11993071,
16.43004759
],
[
23.00513585,
16.43638276,
19.70216362
],
[
23.03810099,
19.6852805,
23.02555335
],
[
23.02067713,
23.03439348,
26.24980767
],
[
29.54939205,
13.1706249,
16.38844172
],
[
29.53463955,
16.41621658,
19.71501908
],
[
13.17263068,
19.70747397,
6.55822831
],
[
13.14701387,
23.00576759,
9.86441445
],
[
13.13722645,
26.24247052,
13.12243386
],
[
16.45438794,
29.57051012,
19.7047287
],
[
16.44834613,
16.40338033,
6.5658861
],
[
16.42873794,
19.70235169,
9.85760489
],
[
16.42222866,
22.96838879,
13.14441561
],
[
16.39941559,
26.28488454,
16.45346545
],
[
19.70555887,
29.54333924,
22.99383609
],
[
19.69453982,
16.43787276,
9.85262979
],
[
19.74537446,
19.73443886,
13.13772448
],
[
19.72549147,
22.98851111,
16.42666186
],
[
19.70395043,
26.2969013,
19.73983891
],
[
23.01234866,
13.15922478,
9.87405026
],
[
23.00740067,
16.40319686,
13.17480548
],
[
23.03246392,
19.70650155,
16.41856878
],
[
23.00862391,
23.00739196,
19.70714036
],
[
22.9713752,
26.28768616,
23.00740444
],
[
26.29608854,
29.57375458,
29.56134639
],
[
26.30145228,
16.42729969,
16.41668423
],
[
26.27795918,
19.67625984,
19.70753425
],
[
26.29534083,
23.0031713,
23.02678891
],
[
26.27631264,
26.29131843,
26.29742693
]
] |
[
true,
true,
true
] |
Pb125Te125
|
PbTe
|
AB
|
[
"Pb",
"Te"
] |
[
0.5,
0.5
] |
[
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 250
| 2
| 0
|
[
0,
0,
0
] |
[
"PbTe_Fan_2021_33"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1058695550712474728708930
|
10586955507124747287089303540272609031299630000356711541082297518212121181777140108216394598528119268069744605270074395073751431705513807101925661558661536
| 2025-04-16T21:51:00
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -966.37752
|
[
[
-0.114252,
0.0747717,
-0.115315
],
[
-0.0354208,
-0.0737989,
0.0521151
],
[
0.0327898,
0.160305,
-0.0342683
],
[
0.0372606,
-0.00644496,
-0.081279
],
[
-0.268406,
-0.0308101,
-0.279562
],
[
-0.0365819,
-0.0724294,
0.162168
],
[
-0.183362,
-0.140303,
-0.0895198
],
[
-0.0650167,
0.152604,
-0.00705709
],
[
-0.00917619,
-0.0699327,
-0.0413768
],
[
-0.0605809,
-0.00299053,
-0.123452
],
[
0.0949658,
-0.11447,
0.0554977
],
[
0.130301,
0.0176038,
0.176198
],
[
-0.0272718,
-0.138974,
0.0249759
],
[
0.0135126,
0.0758527,
0.105168
],
[
0.0183398,
0.144984,
0.000433266
],
[
-0.0734703,
-0.0248227,
0.0814328
],
[
0.0195489,
-0.0903752,
0.0846396
],
[
0.0515967,
0.193999,
-0.187729
],
[
-0.00643888,
0.054571,
-0.0887828
],
[
0.0199336,
0.101602,
0.104904
],
[
-0.00691044,
-0.137233,
0.203873
],
[
0.111256,
0.0346644,
-0.0643966
],
[
-0.107365,
-0.0511042,
0.163315
],
[
0.00326818,
0.0426962,
-0.0100243
],
[
-0.151924,
0.0387346,
-0.0319573
],
[
-0.0364751,
-0.0999161,
0.0155188
],
[
0.020378,
0.116915,
0.0457582
],
[
0.0984943,
0.000916585,
-0.00265924
],
[
-0.0631143,
-0.0547509,
-0.061434
],
[
0.0643726,
-0.0989722,
0.153235
],
[
0.00110503,
-0.0212168,
-0.046274
],
[
-0.0186228,
0.149098,
0.0939838
],
[
-0.141168,
-0.0525082,
-0.146173
],
[
0.0415922,
-0.0302917,
-0.0734078
],
[
0.0823587,
-0.070395,
-0.045154
],
[
-0.190671,
0.0462947,
-0.0428956
],
[
-0.0318837,
0.0941858,
0.0340723
],
[
0.184001,
0.122666,
-0.131249
],
[
0.228372,
-0.0620763,
-0.054146
],
[
0.101385,
0.132903,
0.132357
],
[
0.0880446,
0.121218,
-0.0467188
],
[
0.151256,
0.0623808,
0.130486
],
[
0.156231,
0.130262,
0.0462953
],
[
-0.09072,
0.103989,
0.0143757
],
[
0.0252458,
-0.0288625,
0.127865
],
[
0.0234091,
0.0622918,
0.0386072
],
[
0.114453,
-0.0815996,
0.0336922
],
[
-0.056157,
0.00833887,
0.0714101
],
[
-0.318082,
-0.176627,
0.213552
],
[
-0.0274748,
0.0493257,
0.0462545
],
[
0.0119768,
-0.115166,
-0.0454616
],
[
0.00514954,
-0.195705,
0.02071
],
[
0.0807916,
0.0824136,
0.0264715
],
[
0.0748929,
-0.00384264,
-0.0885299
],
[
-0.0202188,
0.142772,
0.13669
],
[
0.0697765,
0.0612611,
0.0734764
],
[
-0.0892593,
-0.0590576,
0.0191102
],
[
0.0978055,
-0.0070771,
-0.00914617
],
[
-0.0525803,
-0.0342126,
0.0212365
],
[
-0.00725368,
-0.0418611,
0.0744211
],
[
-0.16771,
-0.093468,
-0.0669019
],
[
-0.077149,
-0.0976474,
0.041878
],
[
-0.103636,
0.0368291,
-0.200176
],
[
-0.282512,
0.0795531,
0.0545609
],
[
0.0421603,
-0.139919,
-0.0361977
],
[
-0.0951819,
0.130419,
0.294724
],
[
0.0795087,
-0.0777634,
0.186948
],
[
0.12509,
-0.158705,
0.115445
],
[
0.126227,
0.00901321,
-0.0141367
],
[
0.228627,
-0.0833989,
0.0769463
],
[
-0.0132481,
0.166064,
0.00261202
],
[
0.165557,
-0.15129,
-0.313674
],
[
-0.0117848,
0.0660783,
-0.0380006
],
[
-0.0359799,
0.00802103,
-0.0661955
],
[
-0.184888,
0.0492325,
-0.0374475
],
[
-0.0602247,
-0.133595,
-0.104947
],
[
-0.0554903,
-0.110673,
-0.0177106
],
[
-0.0282523,
-0.03697,
0.0561083
],
[
0.0626247,
0.0110378,
0.189965
],
[
-0.146442,
-0.0886136,
0.0346814
],
[
-0.103582,
-0.0868313,
0.0153244
],
[
0.0421983,
0.0674271,
-0.0102014
],
[
-0.0626734,
0.018612,
-0.140681
],
[
-0.0812617,
0.159482,
-0.121183
],
[
-0.0931559,
0.113095,
-0.0410269
],
[
0.116742,
-0.115837,
-0.039386
],
[
-0.163632,
-0.0402151,
0.287688
],
[
0.0375429,
-0.114643,
-0.099817
],
[
-0.155205,
-0.0390888,
0.0321942
],
[
0.181036,
-0.0396072,
-0.09594
],
[
0.00767004,
-0.0365025,
-0.109655
],
[
-0.0343066,
-0.130695,
0.00172172
],
[
0.0850079,
0.0900625,
-0.0451128
],
[
0.102455,
-0.0117309,
-0.00467405
],
[
0.280463,
-0.101957,
-0.0804109
],
[
0.21919,
0.105731,
-0.0815033
],
[
-0.239993,
0.123811,
0.0352037
],
[
0.163187,
-0.241071,
0.0144796
],
[
0.0575414,
-0.0454714,
0.0720911
],
[
-0.106319,
0.0317418,
-0.119067
],
[
-0.0328973,
0.0153294,
0.0824017
],
[
0.0108038,
0.123911,
0.170678
],
[
0.000874896,
0.0779284,
-0.0125559
],
[
-0.0983838,
-0.148659,
0.151527
],
[
0.104024,
0.206514,
-0.160973
],
[
0.134029,
-0.131314,
-0.0815971
],
[
0.118638,
0.130486,
-0.210525
],
[
-0.0883968,
0.0372728,
-0.0203838
],
[
0.299221,
0.0578268,
-0.172992
],
[
-0.068677,
0.0792255,
-0.0674374
],
[
-0.0118245,
-0.129778,
0.0928218
],
[
-0.0888923,
-0.0723704,
0.0539796
],
[
-0.0347545,
-0.00479222,
0.0968768
],
[
0.0673291,
0.0561961,
0.131464
],
[
-0.194379,
-0.389436,
-0.149248
],
[
-0.202273,
-0.166097,
-0.0989664
],
[
0.0919916,
0.00764033,
0.0155344
],
[
-0.0673688,
-0.0258582,
0.111973
],
[
0.138065,
-0.204861,
-0.163485
],
[
-0.0588046,
-0.122957,
-0.0273974
],
[
-0.161079,
-0.201155,
0.07183
],
[
0.0254461,
-0.188296,
0.154138
],
[
0.0254874,
-0.0109506,
0.0742795
],
[
0.0121823,
0.0760962,
0.0573203
],
[
-0.0175175,
0.147113,
-0.234497
],
[
0.27391,
0.0294965,
-0.194732
],
[
0.109294,
-0.148896,
-0.00969949
],
[
-0.0510606,
-0.0254675,
0.125315
],
[
0.00279888,
0.0634037,
0.0165894
],
[
0.0785705,
-0.0735053,
0.131498
],
[
0.0444559,
0.0644466,
0.0580548
],
[
-0.0964664,
-0.08891,
-0.0943892
],
[
-0.00486129,
-0.0342756,
0.0757148
],
[
0.00750062,
-0.0944153,
0.174536
],
[
0.0772044,
-0.00358661,
0.100518
],
[
-0.22545,
-0.0296238,
0.102179
],
[
-0.0715178,
0.0511322,
-0.261496
],
[
-0.0511117,
-0.218473,
-0.00492314
],
[
0.00742007,
0.297019,
0.100462
],
[
0.119413,
-0.015928,
-0.00616781
],
[
0.00439829,
-0.0814628,
0.107181
],
[
-0.112582,
-0.0286851,
-0.00892643
],
[
-0.153001,
0.0802427,
0.0654189
],
[
0.194318,
-0.214251,
-0.261045
],
[
-0.0464216,
0.0848068,
-0.114578
],
[
-0.00122661,
-0.0582674,
-0.0881989
],
[
0.0335581,
-0.0219537,
-0.00904146
],
[
-0.06069,
-0.0400666,
-0.0904514
],
[
-0.0688649,
0.15124,
-0.114757
],
[
0.0134652,
-0.031347,
0.0940679
],
[
-0.00936913,
0.139238,
-0.0568992
],
[
0.113763,
-0.122068,
-0.1018
],
[
-0.0127848,
-0.048791,
0.0164089
],
[
-0.0301225,
-0.033452,
0.068173
],
[
0.226107,
0.110832,
0.0809499
],
[
0.052732,
0.414287,
0.142315
],
[
0.0378206,
-0.0860179,
-0.00912612
],
[
-0.123681,
0.178641,
0.0311074
],
[
-0.0403947,
0.00827327,
-0.0718868
],
[
0.115233,
-0.00125051,
0.0197491
],
[
0.164972,
-0.0915253,
-0.00619639
],
[
-0.115985,
0.0945208,
-0.0154955
],
[
0.0764787,
-0.0803267,
0.0282188
],
[
0.200919,
0.0770013,
0.0909224
],
[
0.0276719,
-0.0847683,
0.151128
],
[
-0.139829,
0.158832,
0.0865426
],
[
0.0159482,
0.045136,
-0.00745186
],
[
0.122748,
0.00109759,
0.0313598
],
[
0.136494,
-0.121642,
-0.132698
],
[
-0.142581,
-0.0950943,
0.0869286
],
[
-0.209248,
0.019036,
-0.204307
],
[
-0.0544841,
0.0729484,
0.223937
],
[
0.0107441,
0.25273,
-0.18928
],
[
0.0100782,
0.0233637,
0.0453154
],
[
-0.00640321,
0.135696,
0.00662468
],
[
-0.0629952,
0.00477973,
-0.0458153
],
[
-0.108604,
0.00758658,
0.028721
],
[
0.196449,
0.0937153,
-0.0750306
],
[
-0.040793,
-0.106836,
0.142794
],
[
0.100894,
0.101729,
0.0221936
],
[
-0.0165148,
-0.0908571,
-0.0102054
],
[
-0.127579,
0.0336009,
0.0834039
],
[
0.00353096,
-0.0473986,
-0.214815
],
[
-0.155449,
-0.045961,
-0.16196
],
[
-0.00270906,
-0.0555177,
0.0169436
],
[
-0.12837,
-0.024629,
-0.197961
],
[
0.18445,
0.16787,
0.0158155
],
[
0.0794027,
0.171473,
-0.00898089
],
[
-0.0988655,
0.0413069,
0.104744
],
[
0.0304732,
-0.043723,
0.0817683
],
[
0.0308911,
0.0686989,
-0.325683
],
[
0.045589,
0.0909324,
-0.104251
],
[
0.175865,
-0.0962398,
0.0633342
],
[
-0.0790732,
0.012178,
0.0330135
],
[
-0.081415,
0.0148677,
-0.0639884
],
[
0.0155693,
-0.0459179,
0.0213389
],
[
0.0678752,
-0.011922,
-0.0123467
],
[
0.106092,
0.158064,
0.237105
],
[
-0.0530682,
0.0103733,
-0.0203855
],
[
-0.0435177,
0.0572619,
0.148249
],
[
-0.0460345,
0.0842531,
-0.0576613
],
[
0.0137659,
-0.102894,
0.059022
],
[
0.0238379,
0.0527692,
0.0432226
],
[
-0.0311341,
0.103661,
0.00190897
],
[
-0.123618,
0.025913,
0.0562174
],
[
-0.030154,
-0.050821,
0.20714
],
[
0.115271,
-0.125204,
-0.0781061
],
[
-0.045714,
0.231794,
-0.162634
],
[
-0.19422,
0.163279,
0.0585115
],
[
0.077633,
-0.0387284,
0.00391962
],
[
-0.0689338,
-0.0745965,
-0.0861733
],
[
0.0735095,
-0.019457,
0.0289518
],
[
-0.0852013,
0.0646241,
-0.0582096
],
[
-0.0235462,
0.0864279,
-0.222438
],
[
0.144785,
-0.0696694,
-0.0315973
],
[
0.0246933,
-0.0774822,
-0.0573688
]
] |
[
[
0.54935,
0.562862,
0.558704
],
[
0.562862,
0.550393,
0.555167
],
[
0.558704,
0.555167,
0.552208
]
] | true
| null | null | null | null | null | 0.460129
| 0.169959
| null |
CO_6471061664238701776665040
|
6471061664238701776665040864971717411420805119415821826156689788896186922334120994709322515696743569711156381642553218865541750570885351632056497588471550
|
1708918940643166648560573883336928360235034203652970933724083387247561474260661106430652082584213249418341160148492758202170439064942091587000558683242880
|
[
[
16.37462,
0.031255,
0.053794
],
[
0.032072,
16.461501,
0.206152
],
[
0.054447,
0.205387,
16.30321
]
] |
[
[
32.01746593,
-0.74312494,
25.71215674
],
[
30.44639357,
10.5437957,
25.00435414
],
[
35.47831186,
-2.10911155,
22.24733883
],
[
36.06665501,
-0.91555713,
13.45534628
],
[
24.87723747,
8.30377579,
20.77141224
],
[
25.17158808,
9.51709034,
26.32233202
],
[
30.86605484,
11.2102433,
14.96196119
],
[
25.49249448,
1.04646353,
16.30929609
],
[
39.10315976,
11.30539376,
23.80794629
],
[
29.12257374,
7.79357066,
13.86917093
],
[
40.40142578,
0.32049623,
18.14636532
],
[
40.6474519,
4.65645178,
26.34506965
],
[
33.2817175,
-1.62812344,
21.33746111
],
[
37.93372137,
8.61874909,
15.5411995
],
[
37.75258484,
2.43988628,
13.68594755
],
[
29.21806929,
9.04094753,
26.34272349
],
[
24.66918349,
6.42659153,
14.84283502
],
[
39.38378635,
3.61196993,
14.79035911
],
[
28.39218358,
-2.8201198,
14.28544793
],
[
35.08715752,
1.87387034,
16.30624803
],
[
36.58843469,
5.12403647,
15.9755138
],
[
34.50592655,
2.18371618,
24.07240144
],
[
32.47280779,
-2.78463012,
24.64996088
],
[
32.31407152,
-0.54740736,
17.76707755
],
[
38.38642532,
9.886913,
11.89857418
],
[
35.47897286,
-4.44522747,
22.57035297
],
[
33.31887792,
11.17902779,
22.55256094
],
[
36.99177453,
-1.48193001,
20.60603575
],
[
38.52380382,
3.73169182,
19.05755706
],
[
32.37441522,
9.67411937,
24.11786877
],
[
35.81598652,
3.35669698,
14.62046186
],
[
33.60344807,
-1.46967291,
27.28820612
],
[
33.32835072,
1.99145754,
12.16381824
],
[
41.09329705,
2.45031049,
21.24411947
],
[
32.55906251,
6.94370042,
19.30550448
],
[
27.2743994,
1.63393149,
24.10883264
],
[
35.67389958,
-2.38692546,
18.90438804
],
[
36.52150983,
11.45512425,
12.10163045
],
[
25.65330961,
-3.30004837,
24.32598604
],
[
30.45467164,
8.09306312,
11.89713287
],
[
32.03860118,
-3.73794718,
15.99554189
],
[
36.85486532,
4.22570512,
20.84885447
],
[
33.0672393,
6.24207784,
22.59739747
],
[
24.98627135,
-4.97844968,
16.26504457
],
[
29.73756338,
-3.39023122,
21.84679841
],
[
37.2098034,
-2.76127262,
12.3992624
],
[
26.48781831,
6.84586843,
24.13241628
],
[
27.81946477,
10.49696087,
20.00786253
],
[
27.32027299,
5.24079375,
22.63976729
],
[
31.26263322,
1.04299097,
19.13704791
],
[
34.66762606,
-2.74216868,
25.61701403
],
[
24.51101303,
1.06381974,
10.64931871
],
[
25.33266924,
-1.07534594,
15.31859822
],
[
38.58825103,
-1.7174043,
24.91169832
],
[
34.50984844,
3.05256401,
18.23176613
],
[
29.9261782,
4.19528311,
12.76269071
],
[
30.74668491,
-1.9278538,
16.79355493
],
[
26.37165099,
4.75911683,
14.78149944
],
[
32.26447603,
5.92663449,
15.56575588
],
[
40.07884124,
-0.73138249,
11.83948418
],
[
39.18665219,
1.42591237,
22.28896121
],
[
25.28762853,
0.34388996,
20.09935739
],
[
32.27550683,
0.53436672,
21.30724384
],
[
36.80516825,
10.98758072,
24.43688631
],
[
27.14958965,
6.06748254,
11.3449599
],
[
26.51074102,
-1.68019258,
25.79554467
],
[
32.25483959,
9.69484633,
11.80598327
],
[
38.12577534,
-2.81723064,
16.43328913
],
[
37.71126915,
11.46905556,
17.31761091
],
[
35.39763128,
4.30975269,
24.81185502
],
[
28.31256772,
7.0093902,
25.70900757
],
[
34.40039759,
10.54493948,
18.76140734
],
[
22.5923801,
-4.76493075,
21.22229207
],
[
25.31424835,
-2.74491957,
17.0097429
],
[
37.30740125,
4.42316229,
23.26791088
],
[
39.14110776,
5.6947287,
13.70802103
],
[
27.13385318,
4.28522592,
16.95268185
],
[
39.8755797,
-3.69352953,
25.1565332
],
[
27.62196269,
8.9546794,
18.1309489
],
[
36.25532658,
10.19738885,
15.8716329
],
[
29.19834678,
5.23366725,
17.40336272
],
[
33.30625659,
5.78453203,
13.4181589
],
[
36.37388133,
0.91441952,
24.60916021
],
[
29.50453176,
7.60356461,
17.55177965
],
[
36.25536046,
-4.65582927,
18.87284782
],
[
33.62801865,
6.89529375,
17.23064644
],
[
36.49002086,
8.71238585,
21.45191077
],
[
40.16002537,
11.09420537,
10.9155735
],
[
28.92252146,
-3.86823394,
12.26716183
],
[
34.26717875,
7.48028772,
20.94457768
],
[
29.77734643,
2.7735548,
27.3227764
],
[
28.91805565,
11.38158666,
23.46008992
],
[
25.46276781,
-2.26073069,
11.60129078
],
[
27.26197052,
10.99208809,
12.55859495
],
[
28.88124071,
-0.04402923,
23.71776831
],
[
36.67803849,
0.8720351,
26.90617738
],
[
29.15308036,
-3.34764192,
17.84693838
],
[
24.23034511,
10.60104097,
20.12010472
],
[
39.11091728,
-2.50471669,
20.37532883
],
[
39.47979384,
9.59329913,
14.00391398
],
[
29.12761846,
4.42306515,
23.88246038
],
[
25.9156143,
8.68859401,
22.81551051
],
[
40.24335511,
6.37406848,
17.09214664
],
[
33.36411462,
9.77295763,
20.70745214
],
[
37.88489114,
7.53691267,
19.83214119
],
[
33.81005405,
2.27408141,
21.82458675
],
[
25.25227485,
7.4838603,
11.51355581
],
[
25.16756024,
8.35232781,
13.68286911
],
[
36.80908769,
11.01145946,
21.14082083
],
[
30.98884615,
-0.71415624,
13.16222666
],
[
34.75574943,
0.14181165,
11.81350936
],
[
38.9523408,
8.25024412,
17.70441468
],
[
39.27537802,
2.56698379,
9.86703089
],
[
34.50788363,
3.89643629,
12.73387481
],
[
31.39834295,
-5.90821934,
19.35627937
],
[
27.33077466,
10.33356102,
26.71554735
],
[
29.42707841,
0.310372,
11.62123403
],
[
40.51426596,
9.438307,
24.25783273
],
[
37.06744942,
6.77551031,
14.44258555
],
[
38.63500803,
7.74846005,
8.34389409
],
[
32.34256704,
4.12698977,
21.83604954
],
[
40.2619983,
-4.71882098,
14.25897375
],
[
37.7842287,
0.32576244,
14.54382326
],
[
25.56181241,
5.39156161,
18.39007311
],
[
35.19398669,
5.28906828,
17.81482091
],
[
31.15212085,
11.79525205,
12.5036308
],
[
33.8585052,
6.03172148,
24.75999247
],
[
29.64953518,
-0.69799044,
25.89897461
],
[
28.76488717,
-4.61830296,
15.859759
],
[
31.92888431,
2.69844255,
10.29136608
],
[
29.33073562,
4.77549325,
19.66261748
],
[
38.07995858,
-1.21940753,
10.80758876
],
[
25.1559716,
2.70210075,
14.45937323
],
[
30.7133486,
8.34577926,
19.41969505
],
[
27.25991951,
9.29214162,
14.16707921
],
[
28.61826163,
2.7938428,
20.67629048
],
[
24.75035298,
5.3021533,
24.16208273
],
[
25.52308623,
0.34736849,
25.00448872
],
[
30.26937422,
3.08662148,
22.36534704
],
[
26.65683072,
-1.49528407,
13.46553675
],
[
37.04953174,
0.68994249,
16.76077822
],
[
32.44199781,
1.38679408,
24.88031936
],
[
39.76299568,
6.13264269,
11.48729003
],
[
26.74605033,
2.98606232,
22.21112598
],
[
40.82340674,
-1.3745946,
21.55985784
],
[
30.90040675,
1.02958987,
23.12751888
],
[
30.31905341,
6.14102832,
24.82116451
],
[
35.55827947,
2.37496628,
20.3190149
],
[
27.56770327,
0.61815023,
13.00524632
],
[
32.13491882,
1.15469486,
13.98294461
],
[
32.02662661,
-3.26236965,
22.40735771
],
[
27.04664642,
10.29634994,
16.27217704
],
[
36.60312716,
8.7122658,
23.88429071
],
[
28.83054678,
1.12226715,
19.01753741
],
[
28.68375946,
1.2395845,
15.03158094
],
[
32.69585057,
-4.38163745,
18.13313906
],
[
39.65212852,
6.55538122,
21.05821095
],
[
40.51216661,
4.45288283,
20.06174073
],
[
21.85171694,
7.68849482,
10.66252126
],
[
36.30750588,
-1.51563274,
16.9068125
],
[
27.99475363,
9.66538386,
22.17046943
],
[
32.03713773,
5.04664605,
9.82071984
],
[
33.74148596,
-3.4063472,
14.46100561
],
[
38.68483235,
4.60759997,
16.85089539
],
[
39.78826529,
10.45574419,
17.94107822
],
[
26.15567596,
-2.91671065,
22.05118932
],
[
28.1604381,
5.63423495,
13.40919429
],
[
39.08085865,
6.04155049,
23.31911984
],
[
28.82045989,
-2.81477543,
26.36336937
],
[
38.77837615,
-2.93470946,
14.19449177
],
[
35.95518617,
4.38757459,
10.86231625
],
[
39.70750871,
-2.00216485,
18.04886609
],
[
29.61177028,
-4.55263232,
19.81235798
],
[
34.74967696,
-1.5082471,
15.22256712
],
[
25.90874095,
2.12101692,
12.25208539
],
[
38.17725855,
2.40525187,
24.09780826
],
[
36.10651812,
6.78567181,
11.02893545
],
[
27.59898545,
12.09279971,
25.23418683
],
[
29.62299305,
-0.96525227,
15.03006255
],
[
35.00816756,
7.89946741,
25.51332218
],
[
30.92719633,
12.25984583,
9.94315028
],
[
35.1049941,
7.32456653,
13.1236985
],
[
26.37775192,
3.92504576,
10.78975678
],
[
37.5841008,
2.90914092,
27.68112658
],
[
32.35474733,
-2.67026295,
12.70169318
],
[
39.74757585,
-0.8244739,
14.13161008
],
[
27.01348565,
-2.60920988,
18.60652283
],
[
33.64754171,
9.58933022,
9.80097141
],
[
36.27146373,
-1.44943828,
24.31543129
],
[
27.47638333,
-0.60988243,
19.88465627
],
[
29.67041632,
8.09137401,
21.59117703
],
[
30.7623921,
7.73970305,
15.57114651
],
[
34.27239659,
9.17882165,
16.87455335
],
[
25.13252029,
-4.44522609,
12.28198955
],
[
33.79828184,
9.32282475,
13.53888752
],
[
28.11619961,
3.21971772,
25.65915535
],
[
26.51028961,
7.30442921,
19.39608274
],
[
37.41548112,
0.82380431,
20.6044924
],
[
31.06715278,
4.06546073,
16.42503916
],
[
28.20309779,
6.42143171,
20.82492652
],
[
32.32934637,
-7.02550085,
15.22974128
],
[
35.35522916,
-5.14486419,
9.80084844
],
[
38.40471688,
1.43180969,
18.56893642
],
[
26.12666633,
-4.35752628,
20.0863123
],
[
30.48337768,
2.73069457,
14.57159926
],
[
36.01204588,
6.1367798,
19.81484877
],
[
32.14763713,
3.08422246,
18.30431444
],
[
40.09753889,
-0.36825754,
23.57149008
],
[
31.32313185,
7.63413314,
23.2468077
],
[
27.58262571,
1.90634601,
17.04161839
],
[
33.35435587,
-2.25402062,
19.07058711
],
[
31.6607576,
4.81924068,
19.75493958
],
[
33.40782558,
0.30912122,
15.81101483
],
[
28.17433473,
-1.60367808,
21.98018687
],
[
35.1560803,
11.17594605,
14.00965546
],
[
31.4757226,
5.9095277,
11.93605147
]
] |
[
true,
true,
true
] |
Si216
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 216
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_95"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1018863834050345705828183
|
10188638340503457058281830852748509444773011927545502556005959059034041613032290712803274165254576691910869096266785622290554049864131576066414821783010843
| 2025-04-16T17:43:28
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -4.03601
|
[
[
-0.00000299094,
-0.00000378676,
0.00000266545
]
] |
[
[
0.238724,
0.0491565,
0.0817903
],
[
0.0491565,
-0.27521,
-0.029641
],
[
0.0817903,
-0.029641,
-0.309787
]
] | true
| null | null | null | null | null | 0.000006
| 0.000006
| null |
CO_2547707220878151831456486
|
2547707220878151831456486661032688861980277670228642834756935557394101748157749452730205792111502524808377140887899760452888276094759979030386251290740044
|
2547707220878151831456486661032688861980277670228642834756935557394101748157749452730205792111502524808377140887899760452888276094759979030386251290740044
|
[
[
2.554027,
0,
0
],
[
-1.469988,
2.13358,
0
],
[
-0.013123,
0.2176,
2.313315
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Si
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14
] | 1
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_1777"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1058899401585857584978895
|
1058899401585857584978895958246846771161963282074981384812352031546453686582460224841214934675145387361346968142956489895476633729609685514780874895430777
| 2025-04-16T18:10:37
|
DS_yg0yzoiwoux8_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -265.209
|
[
[
0.171864,
0.0261299,
-0.272439
],
[
-2.1272,
0.559911,
-0.44323
],
[
0.796079,
1.41564,
0.423269
],
[
0.152935,
1.20202,
-0.0658826
],
[
1.98908,
0.483613,
0.114063
],
[
-0.817567,
-0.917935,
0.654953
],
[
-0.833284,
-0.457464,
-0.652383
],
[
-0.415675,
0.950705,
-0.0576146
],
[
0.482044,
0.0234328,
-0.600317
],
[
-0.17269,
0.33009,
0.233929
],
[
-0.52457,
-0.92248,
-0.0639689
],
[
0.0363585,
-0.998742,
0.114593
],
[
-1.28318,
1.02535,
0.278541
],
[
1.09869,
0.759815,
-0.17979
],
[
0.545113,
-0.291501,
-0.0424384
],
[
-0.733978,
-0.012697,
0.0657029
],
[
0.227089,
-0.648469,
0.207249
],
[
0.705282,
0.922038,
0.0850403
],
[
0.881399,
-1.64551,
-0.0985081
],
[
-1.19832,
0.00822694,
0.158013
],
[
-0.250176,
-0.23938,
0.116792
],
[
0.290286,
1.48867,
0.143208
],
[
-0.837817,
-0.786648,
-0.402011
],
[
-0.04398,
-1.47422,
-0.540018
],
[
-0.931853,
-1.56198,
0.0215439
],
[
1.90667,
0.122714,
0.215404
],
[
-2.41665,
0.701959,
0.0506562
],
[
1.82487,
0.611832,
-0.674708
],
[
-0.258949,
0.109514,
-0.179583
],
[
1.35407,
-0.411146,
-0.0860894
],
[
-0.49676,
0.618362,
-0.0594539
],
[
0.508119,
-0.47917,
0.257006
],
[
0.344125,
0.168114,
-0.0111156
],
[
0.432359,
-0.629181,
0.198941
],
[
-0.705104,
0.651955,
0.440802
],
[
0.0426441,
0.661693,
-0.0509348
],
[
0.176775,
0.526198,
0.39724
],
[
0.169009,
-0.0270072,
-0.312625
],
[
1.17579,
-2.44929,
-0.106049
],
[
-0.872709,
0.659172,
-0.121283
],
[
-1.84485,
0.00641659,
0.303915
],
[
-0.326389,
0.683692,
0.542228
],
[
-1.79037,
-0.938688,
0.327041
],
[
1.42252,
-0.853982,
-0.27764
],
[
0.0279965,
1.38309,
0.727589
],
[
2.67185,
0.396045,
-0.907955
],
[
0.647897,
0.113202,
-0.609401
],
[
-1.03605,
1.06567,
1.0423
],
[
-2.29691,
-0.262174,
0.270663
],
[
0.75175,
0.162119,
-0.12265
],
[
0.694523,
-1.20836,
-0.311855
],
[
-0.330295,
0.721862,
0.482185
],
[
-0.156369,
-0.270562,
0.0566326
],
[
-0.389727,
-1.21326,
-0.524543
],
[
1.80134,
1.84685,
0.915312
],
[
-0.871259,
-1.62366,
-0.684534
],
[
-0.549577,
-0.400048,
0.137126
],
[
0.268686,
-0.218679,
-0.184019
],
[
0.590174,
-0.0479431,
-0.161717
],
[
0.32486,
0.584055,
-0.17718
]
] |
[
[
-0.00340949,
0.00101774,
-0.0023946
],
[
0.00101774,
0.00333398,
-0.00208581
],
[
-0.0023946,
-0.00208581,
0.000206625
]
] | true
| null | null | null | null | null | 2.849564
| 1.260514
| null |
CO_6527260042253999024425636
|
6527260042253999024425636520262407971374316476992731736541019681893536829520635884378380843895472192991891447255780844539380755151286889736121933507432088
|
12410020246618206833410609286251469106701214504003455559675693594806236033717158607901700915824855065845502834798840853401410918801880550969314364228984371
|
[
[
19.91459996677799,
0,
0
],
[
0,
19.162803903432152,
0
],
[
0,
0,
14.999995328576649
]
] |
[
[
19.879972460355752,
19.161445727714415,
7.103490013109788
],
[
2.365669270273534,
18.973300553068285,
6.740970609694552
],
[
3.1223802568911707,
1.8818400811606693,
6.897270347533809
],
[
5.376300740911126,
1.764859729495819,
7.361820212418835
],
[
19.892954788074096,
3.710480299970088,
6.829070808487581
],
[
2.4141991589325755,
4.12224054326318,
6.462490818139119
],
[
3.386119261551195,
5.701189516229139,
7.986859846976131
],
[
5.647999611177872,
5.780310221897148,
7.889120981799179
],
[
19.72740073563028,
7.3192408062298675,
7.784320399474011
],
[
2.193650938680499,
7.617410162772455,
7.529170561779658
],
[
3.318300091364333,
9.658590941187308,
8.039860563327712
],
[
5.5490997248228595,
9.665330041816066,
7.685749104018449
],
[
19.87810048795888,
11.219600842503192,
7.8043405468206135
],
[
2.0938907416069212,
11.39130054049676,
7.32514946804001
],
[
3.1770796886199193,
13.430300670215251,
7.6136602435987095
],
[
5.486769018386841,
13.408099874172288,
7.0621692096387205
],
[
19.878000914959042,
15.538999908357471,
8.080830869839364
],
[
2.0496405004807405,
15.343099988484276,
7.199259324350024
],
[
3.410229867730973,
17.267099277774612,
7.62444997386071
],
[
5.723750766531503,
17.141400314244308,
6.987740383722885
],
[
6.631310864977489,
19.089599825414272,
7.631790495408465
],
[
8.82325910536083,
0.18049995971888563,
7.301829471478913
],
[
10.001000581556093,
1.9751698539049745,
8.216849579072454
],
[
12.23019908117729,
1.729379878195007,
7.841009299739442
],
[
6.576400338489092,
3.7857296074045554,
7.912859184959579
],
[
8.758359415529096,
3.907419761961549,
8.03988047792768
],
[
10.004300430770586,
5.745730510514835,
8.796400284385635
],
[
12.003700378455141,
5.762940707806124,
7.9791409480290065
],
[
6.480810258648558,
7.778330087804004,
8.70862071065207
],
[
8.663649561007093,
7.661919293698203,
8.231030765708796
],
[
9.938729618919973,
9.563869137905325,
7.954229774930564
],
[
12.119300648342293,
9.477549304349326,
7.2946602154908735
],
[
6.611340504130804,
11.624699652107397,
7.826039494944413
],
[
8.83409065628276,
11.570000220378649,
7.356769869867261
],
[
10.074600960113308,
13.382099372455665,
6.64230969853914
],
[
12.189899896684517,
13.31999967537926,
7.361770425918919
],
[
6.871180230117333,
15.197900648666499,
6.860490072855167
],
[
9.119550515126548,
15.438500879625122,
7.318410367411253
],
[
10.11419915068725,
17.622799922161224,
7.56590901579837
],
[
12.506299078036692,
17.325200123177687,
7.6133396185392455
],
[
13.902300586947849,
0.026727384615412738,
7.515909429661779
],
[
15.906000096765231,
0.09299919038485653,
6.473370164100969
],
[
16.69109934563551,
2.22539082810755,
7.259120620390162
],
[
18.66130050684877,
1.9205998670760094,
6.34954914734753
],
[
12.947799784920171,
3.7058501554778123,
8.285550966037846
],
[
14.97600022707668,
3.820709602246201,
7.516080695221495
],
[
16.46489936191286,
5.599370149518997,
7.676970748353094
],
[
18.6872990171054,
5.561120177362807,
6.541989901206496
],
[
13.490100230995491,
7.669650141405305,
7.900639586419964
],
[
15.58690049565756,
7.700059735554576,
7.274679897344205
],
[
16.528299482367096,
9.82731938086583,
7.659740636461837
],
[
18.759600963744784,
9.309609482829487,
7.104139229068705
],
[
13.314499262868432,
11.411199208783565,
7.454819402803692
],
[
15.463700814423085,
11.64270045901737,
6.780879468027975
],
[
16.512600803213285,
13.291000034907636,
7.734569745837005
],
[
18.88829906603009,
13.490500514454824,
8.004579858026569
],
[
13.363899419546023,
15.292498981428688,
7.137659483732786
],
[
15.530400784091816,
15.36189937085291,
7.630999885789783
],
[
16.409600500725112,
17.47010074399596,
7.8996697454015825
],
[
18.61000049733435,
17.22869994611867,
7.337940615598671
]
] |
[
true,
true,
true
] |
Si60
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 60
| 1
| 0
|
[
0,
0,
0
] |
[
"Silicene_Fan_2021_775"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1059423884809696454321869
|
10594238848096964543218696546645121770122246778558926566406586808113532129087247777639831285572932127901512769656277862795873499941531835978417340774110876
| 2025-04-16T15:43:48
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -31.36792
|
[
[
0.205894,
-0.866221,
-1.39798
],
[
-2.49793,
-0.778585,
1.35431
],
[
-0.675105,
-1.38728,
0.84089
],
[
-6.39394,
1.2243,
-4.44109
],
[
5.55849,
0.235471,
5.70886
],
[
2.13816,
0.0145993,
0.104286
],
[
0.392412,
6.06513,
-8.64512
],
[
1.27207,
-4.50737,
6.47584
]
] |
[
[
2.10842,
2.5105,
2.50979
],
[
2.5105,
2.53834,
2.51508
],
[
2.50979,
2.51508,
2.53548
]
] | true
| null | null | null | null | null | 10.567776
| 5.364155
| null |
CO_7493618200585633965961827
|
749361820058563396596182739717939611218155009698342125794726832304736501281776240386998206027012118267195509632839177689872136655116406557946809814355935
|
6950111029831975218598150514389797761156672877624682084506011901141141356374626143885870231118591084219246979098385032300782234480594685485551182886372270
|
[
[
-3.17231,
3.43866,
3.30385
],
[
2.97886,
-3.29468,
3.19832
],
[
3.3477,
3.24219,
-3.17654
]
] |
[
[
2.70389,
0.659765,
-0.60882
],
[
4.15371,
-0.697004,
0.650172
],
[
0.83151,
0.750335,
0.626643
],
[
0.727847,
-0.719932,
2.60765
],
[
-0.649392,
2.4629,
0.501097
],
[
0.617361,
3.90013,
-0.642167
],
[
-0.764392,
0.532362,
4.14797
],
[
2.63165,
2.66098,
2.51175
]
] |
[
true,
true,
true
] |
Si8
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_171"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1058100826148543047917210
|
10581008261485430479172109161622115476981585957685899917731586797305793844634333970203864930173048014770817565268277562025813304671057051838305932283382871
| 2025-04-16T16:45:28
|
DS_yg0yzoiwoux8_0
| 1
|
VASP
|
DFT-PBE
| -931.18
|
[
[
-0.472927,
-0.375278,
0.228178
],
[
0.758449,
0.997637,
-0.116103
],
[
0.605853,
-0.00999984,
-0.331886
],
[
0.604405,
0.809637,
0.160506
],
[
-0.0903667,
0.0671157,
0.657987
],
[
-0.0786498,
0.166911,
-0.0411385
],
[
1.16984,
-0.0455286,
1.12147
],
[
-0.812189,
1.37895,
-0.834339
],
[
-1.71145,
-0.192692,
-0.241465
],
[
-0.176348,
0.479742,
0.208334
],
[
0.412802,
-0.481672,
-0.505767
],
[
-0.627024,
-0.129007,
0.483187
],
[
-0.201675,
0.279639,
0.885952
],
[
0.0177254,
-0.330471,
-0.302765
],
[
-0.115957,
0.569322,
0.330445
],
[
-0.0206344,
0.633713,
0.528289
],
[
0.623355,
0.289321,
-0.827654
],
[
0.105875,
0.182481,
0.641952
],
[
-0.375472,
0.133651,
-0.480946
],
[
0.193184,
-0.495501,
0.219096
],
[
0.339997,
-0.0686106,
0.562226
],
[
0.290051,
-0.0450498,
0.211642
],
[
-0.0380773,
0.532237,
-0.00194658
],
[
0.546571,
0.181999,
-0.0166246
],
[
-1.11145,
-0.301149,
0.358019
],
[
0.100355,
-0.0529589,
0.856399
],
[
0.533839,
0.0498815,
0.205414
],
[
-1.31971,
-0.156563,
0.078679
],
[
0.580535,
0.321367,
-1.21642
],
[
-0.544428,
0.75318,
-2.40187
],
[
0.204072,
-0.559238,
-0.0892702
],
[
0.974113,
-0.309313,
0.242582
],
[
-0.154796,
-1.14685,
0.217781
],
[
-0.357914,
0.012442,
-0.149745
],
[
0.20466,
-0.419382,
0.351042
],
[
0.257323,
-0.533304,
0.173453
],
[
0.308705,
-0.14192,
-0.124452
],
[
0.0652128,
-0.315546,
-0.471721
],
[
-0.0169892,
0.140925,
-0.172245
],
[
-0.612495,
0.0240594,
-0.304884
],
[
0.325581,
0.327289,
1.49025
],
[
0.296884,
0.0189375,
0.675201
],
[
-0.15726,
-0.113687,
-1.00988
],
[
-0.0515226,
-0.418498,
0.0874918
],
[
-0.36734,
-0.977647,
-0.206919
],
[
0.226901,
0.474908,
-0.144136
],
[
0.0592774,
0.144941,
-0.561616
],
[
-0.382368,
-0.149863,
0.448771
],
[
0.985477,
-0.309892,
-0.382002
],
[
0.180396,
0.0137475,
0.40322
],
[
-0.141345,
0.630171,
0.194556
],
[
-0.344332,
-0.0155047,
0.237354
],
[
-0.132608,
-0.478557,
0.341131
],
[
-0.13503,
-0.684821,
-0.144995
],
[
-0.233836,
0.30879,
-0.316899
],
[
-0.0445859,
-0.119981,
-0.818837
],
[
-0.79937,
-0.61417,
0.333932
],
[
-0.122018,
0.765546,
-0.483488
],
[
-0.12247,
-0.77365,
-0.259518
],
[
0.297441,
-0.682692,
-0.130835
],
[
1.27938,
-0.0184167,
0.0213549
],
[
0.265555,
-0.229073,
-0.0239808
],
[
-0.46377,
0.0919288,
-0.197235
],
[
0.214116,
0.54478,
-0.0219419
],
[
-0.0474184,
-0.358141,
0.561965
],
[
-0.733694,
0.0270759,
-0.255982
],
[
-0.296993,
0.150599,
0.104493
],
[
-0.553788,
-0.026681,
0.182876
],
[
0.211628,
0.0810165,
-0.0217205
],
[
0.0317843,
0.54587,
0.661885
],
[
0.0836035,
-0.243799,
-0.118636
],
[
0.780312,
-1.30076,
-0.277301
],
[
0.18171,
0.184636,
0.739978
],
[
-0.933652,
0.219448,
-0.315675
],
[
-0.242681,
1.1415,
-0.307515
],
[
-0.257049,
-0.300088,
-0.149381
],
[
0.227861,
0.289117,
-0.0532248
],
[
0.810743,
-0.631932,
0.138298
],
[
0.105004,
-0.829027,
-0.904232
],
[
0.325921,
0.165718,
-0.0436975
],
[
0.0870164,
0.934074,
0.357033
],
[
0.317253,
-0.304766,
0.367429
],
[
-0.320826,
-0.0640232,
0.038888
],
[
0.421435,
-0.298595,
-0.0220548
],
[
-0.78519,
-0.209082,
-1.51473
],
[
0.581389,
0.0527069,
-0.215595
],
[
0.182192,
-0.0899762,
0.19716
],
[
-0.395409,
-0.809155,
0.674914
],
[
-0.0685455,
-0.52763,
-0.0585578
],
[
0.386652,
1.41957,
1.03382
],
[
-0.292654,
0.435302,
0.188866
],
[
0.215083,
0.0568425,
-0.30838
],
[
0.139566,
0.342316,
0.645058
],
[
0.104083,
0.800453,
0.166365
],
[
-0.099545,
0.478237,
0.163238
],
[
0.542418,
0.796068,
-0.224375
],
[
-0.590566,
0.186653,
0.0426112
],
[
0.0725195,
0.335484,
0.165498
],
[
-0.13819,
-0.103582,
0.285651
],
[
-0.639311,
-0.234392,
-0.044483
],
[
-0.256816,
0.0377288,
-0.255544
],
[
-0.411637,
0.375352,
-0.166461
],
[
-0.463896,
0.101896,
-0.316376
],
[
-0.0314513,
-0.154417,
0.197834
],
[
0.400922,
-0.0598964,
-0.192386
],
[
0.167124,
-0.304572,
0.235286
],
[
-1.20885,
0.149156,
-0.396103
],
[
-0.350702,
0.0401394,
0.6121
],
[
-0.144761,
0.170711,
0.699219
],
[
0.152541,
0.507983,
-0.243537
],
[
0.0830552,
-0.192611,
0.0576527
],
[
0.267677,
0.99965,
0.0899362
],
[
0.733814,
-0.207316,
0.0127568
],
[
1.04652,
-0.403072,
-0.0243225
],
[
0.242689,
-0.134862,
0.0599536
],
[
-0.474344,
-0.474476,
-0.810155
],
[
-0.0632273,
0.0729611,
0.48407
],
[
-1.12034,
0.086965,
-0.019473
],
[
1.11732,
-0.129976,
-0.18622
],
[
-0.145585,
0.343041,
0.674418
],
[
0.422568,
0.114013,
-0.00837901
],
[
0.342586,
0.0336081,
-0.0633689
],
[
0.759879,
0.135819,
0.225349
],
[
-0.21958,
-0.488641,
0.103088
],
[
0.359399,
0.0108761,
-0.392865
],
[
0.412061,
0.305396,
-0.124644
],
[
-0.121362,
-0.310916,
0.559064
],
[
-0.711834,
-0.544321,
0.255449
],
[
0.180261,
0.240801,
0.132383
],
[
-0.0470891,
-0.21187,
-0.255118
],
[
0.323757,
0.0325597,
-0.265341
],
[
-0.0504909,
-0.0868821,
0.158639
],
[
-0.998229,
-0.174752,
0.00936942
],
[
-0.371063,
-0.505757,
-0.205548
],
[
-0.240863,
-0.31028,
0.330606
],
[
0.15259,
-0.625155,
-0.210488
],
[
0.287486,
0.229534,
-0.21329
],
[
0.203375,
-1.24925,
0.141428
],
[
-0.102282,
-0.288737,
1.14343
],
[
-0.18812,
0.151721,
0.649719
],
[
-0.662042,
-0.632275,
-0.025988
],
[
-0.0599567,
0.450078,
-1.01938
],
[
-0.631623,
-0.278419,
0.240129
],
[
-0.38815,
-0.046903,
-0.0408416
],
[
-0.318063,
-0.307647,
0.500688
],
[
0.424134,
-0.540554,
-0.0962187
],
[
0.471659,
-0.152484,
0.264107
],
[
0.357798,
-0.530279,
0.705331
],
[
-0.314061,
0.327204,
-0.597211
],
[
-0.517351,
0.644874,
0.316653
],
[
-0.0992055,
-0.44447,
0.0985929
],
[
-0.43967,
0.553635,
0.101502
],
[
-0.209719,
-0.132297,
0.857951
],
[
-0.0977563,
0.219258,
-0.0925987
],
[
0.599537,
-0.112196,
-0.199758
],
[
-0.413927,
0.0699691,
1.86217
],
[
-0.409684,
0.0777847,
-1.06021
],
[
-1.47249,
0.172925,
-0.259851
],
[
0.0346754,
0.18468,
-0.525656
],
[
-0.173598,
-0.677912,
0.467093
],
[
0.383575,
-0.149379,
-0.0861183
],
[
-0.414117,
0.63222,
-0.249205
],
[
1.18741,
0.0825944,
-0.867428
],
[
1.29292,
-0.249976,
-0.282895
],
[
0.579988,
0.141655,
0.431843
],
[
-0.19334,
0.46924,
0.302754
],
[
-0.390094,
0.383154,
0.272464
],
[
-0.220155,
0.261919,
-0.978004
],
[
-0.211135,
0.274378,
0.150141
],
[
-0.150708,
-0.0286525,
0.587755
],
[
0.0113918,
0.0385255,
-0.718028
],
[
-0.113352,
0.11836,
-0.197915
],
[
0.287797,
-0.0827484,
-0.0326401
],
[
0.379667,
-0.0233556,
1.50645
],
[
-0.137566,
-0.499155,
0.21949
],
[
0.307473,
0.138137,
-0.352613
],
[
-0.0311625,
-0.287046,
0.392463
],
[
-0.181604,
0.393533,
0.268309
],
[
0.0885634,
-0.908876,
-0.257103
],
[
0.0416357,
-1.72849,
0.651492
],
[
-0.444302,
0.0606249,
-0.306178
],
[
0.306825,
1.01717,
-0.119161
],
[
1.20155,
0.381451,
0.140877
],
[
-0.130965,
1.41884,
-0.10509
],
[
0.520414,
0.255886,
0.220665
],
[
0.156443,
0.295758,
-0.649733
],
[
-0.915088,
0.359499,
0.625349
],
[
-0.214472,
-0.841387,
-0.245017
],
[
0.571076,
0.477405,
0.850108
],
[
0.75344,
-0.222172,
-0.294082
],
[
0.347161,
1.1905,
-1.34972
],
[
-0.156053,
0.0660721,
-0.00839695
],
[
0.342404,
0.0955992,
-0.184978
],
[
0.274593,
0.0241809,
-0.60595
],
[
0.354149,
0.31331,
-0.570803
],
[
0.943167,
-0.165088,
-0.0914295
],
[
0.46093,
0.28481,
-0.691407
],
[
-0.084851,
0.114049,
-0.645746
],
[
0.184389,
-0.744815,
-0.275347
],
[
0.312257,
0.21804,
-0.922297
],
[
0.104119,
-1.10777,
-0.246408
],
[
0.200973,
0.288095,
-0.256546
],
[
-0.422277,
-0.000989169,
-0.27592
],
[
0.921692,
0.221439,
-0.0609113
],
[
0.454167,
0.560393,
0.261927
],
[
-0.108215,
0.625137,
-0.328789
],
[
0.341403,
0.106381,
-0.0169832
],
[
-0.0158967,
0.494489,
0.221629
],
[
-1.2057,
-0.121154,
-0.0535254
],
[
-0.411845,
0.756257,
0.820708
],
[
-0.468706,
-0.339787,
1.0536
],
[
0.485836,
-0.273856,
0.219683
],
[
-0.489993,
-0.0730591,
0.39156
],
[
0.164695,
-0.0553942,
0.492374
],
[
-0.012647,
-0.266085,
-0.823772
],
[
-0.137184,
-0.0777166,
0.312306
],
[
0.327339,
-0.176829,
-0.276627
],
[
0.111691,
0.0507203,
0.334134
],
[
-0.142109,
-0.340142,
-0.466851
],
[
0.149606,
-1.34959,
0.73905
],
[
0.245489,
-0.26567,
0.0844352
],
[
-0.732985,
0.216973,
0.0105819
],
[
0.209319,
0.853972,
0.429684
],
[
0.116677,
-0.48185,
-0.484798
],
[
-0.196166,
-0.599451,
-0.174727
],
[
0.233319,
-0.85807,
0.386174
],
[
0.0450163,
0.282143,
0.154174
],
[
-0.343123,
-0.241632,
-0.0723998
],
[
-0.219779,
-0.61837,
0.287039
],
[
0.670084,
0.571111,
0.589289
],
[
-0.264986,
0.23635,
-0.174946
],
[
-0.521354,
0.164162,
-0.348016
],
[
-0.0331135,
0.659795,
-0.512128
],
[
-0.128306,
0.284444,
-0.249718
],
[
-0.175405,
-0.324746,
-0.156055
],
[
0.199499,
0.0847734,
-0.328378
],
[
0.408096,
-0.18234,
0.653212
],
[
0.92188,
0.0248052,
-0.543986
],
[
-0.686021,
0.580317,
-0.196185
],
[
-0.36533,
0.417785,
-0.796378
],
[
0.0837371,
0.195679,
-0.765527
],
[
0.126526,
-1.50885,
0.126182
],
[
-0.21967,
-0.0762768,
-0.0794577
],
[
-0.0144235,
-0.543457,
-0.607884
],
[
-1.02759,
0.395747,
-0.242681
],
[
-0.449694,
0.567107,
-0.369123
],
[
-0.444878,
0.0705224,
0.165905
],
[
0.0798335,
-0.246007,
0.148927
],
[
-0.37794,
-0.610021,
-0.417649
],
[
-0.00373252,
0.387803,
0.429422
]
] |
[
[
0.000748726,
0.0000314062,
-0.0000101875
],
[
0.0000314062,
-0.000611574,
0.0000111919
],
[
-0.0000101875,
0.0000111919,
0.000104703
]
] | true
| null | null | null | null | null | 2.575395
| 0.764458
| null |
CO_1328418116015114696971325
|
13284181160151146969713254945371517787914356639298978462822260751448598157944916798017470184687589136308338576256696283061760741292607122534752649087247018
|
11643702885160593498207208244027490505495346013104364152527135120858662201893422240290686157028784609910530140893750328047399682848038679865426605985601637
|
[
[
0,
16.42598265,
16.42598265
],
[
16.42598265,
0,
16.42598265
],
[
16.42598265,
16.42598265,
0
]
] |
[
[
3.51049794,
3.10053169,
3.19030626
],
[
3.13974823,
5.96891431,
6.39134016
],
[
3.050781,
9.82200256,
9.8098043
],
[
2.96585128,
12.87123246,
13.11815949
],
[
3.0959086,
16.44664604,
16.29059017
],
[
6.72005906,
3.10253878,
6.68551998
],
[
6.54755421,
6.62807585,
9.593231
],
[
6.67206924,
9.49411416,
13.09932004
],
[
6.96275492,
13.48167815,
16.51007317
],
[
6.40225572,
16.25829653,
19.71207522
],
[
9.76739159,
3.34805367,
10.34844348
],
[
10.07020277,
6.82158954,
12.93890488
],
[
10.05535812,
9.93886177,
16.19971901
],
[
9.99653356,
13.30856817,
19.67238462
],
[
9.97856254,
16.29570917,
22.69791248
],
[
13.02517562,
3.24080925,
12.92696171
],
[
12.99915095,
6.52824448,
16.65575718
],
[
13.10384294,
9.81415456,
19.85240288
],
[
13.34836882,
12.89859125,
23.08282599
],
[
13.05702576,
16.5779905,
26.07918032
],
[
16.13026059,
3.3133142,
16.49353927
],
[
16.44088348,
6.62513544,
19.55424206
],
[
16.43014007,
9.61148125,
22.88120805
],
[
16.39523009,
12.9498569,
26.32546904
],
[
16.47349727,
16.57361971,
29.31058077
],
[
6.72427199,
6.69984492,
3.01894975
],
[
6.27854638,
9.64369326,
6.36911613
],
[
6.78047809,
13.3919302,
9.95232713
],
[
6.15733298,
16.09351238,
13.60174814
],
[
6.89220598,
19.64454767,
16.92565989
],
[
9.91250381,
6.27986079,
6.67793578
],
[
9.71379804,
9.70655911,
9.48288306
],
[
9.80653405,
13.26576042,
12.94635981
],
[
9.95781735,
16.40584522,
16.31676908
],
[
9.81658412,
19.71114616,
19.71404272
],
[
13.1484927,
6.95637918,
10.04219927
],
[
12.9406554,
9.90822698,
13.27205978
],
[
13.13459073,
13.21381965,
16.62582526
],
[
13.16166683,
16.35538361,
19.45028185
],
[
13.30415024,
19.54580189,
23.03726819
],
[
16.08479117,
6.45477895,
12.73880027
],
[
16.2330994,
9.81558394,
16.03765961
],
[
16.52659491,
13.15586189,
19.70161154
],
[
16.48424577,
16.52664239,
22.93079678
],
[
16.43333706,
19.96765743,
26.59541446
],
[
19.5522187,
6.38339787,
16.36636668
],
[
19.66826154,
9.67477122,
19.87759344
],
[
19.93565239,
13.44347756,
23.11385631
],
[
19.28119804,
16.52478641,
26.39881598
],
[
19.52029596,
19.90633792,
29.71663533
],
[
9.95984727,
9.4739626,
3.15762233
],
[
9.92745031,
13.05079391,
6.47976418
],
[
9.65080867,
16.61543993,
9.7632685
],
[
10.2047797,
19.93648469,
13.08684467
],
[
9.95025844,
22.77699193,
16.56988149
],
[
13.15001013,
9.70173119,
6.85138085
],
[
13.17350093,
13.55291879,
9.71239149
],
[
13.1141072,
16.40622104,
12.93053453
],
[
13.33509088,
19.95612212,
16.55284692
],
[
13.23279183,
23.12637455,
20.11421744
],
[
16.08543556,
9.94421762,
9.75217259
],
[
16.21273414,
13.24529578,
13.120718
],
[
16.60910509,
16.44577317,
16.3791024
],
[
16.31984813,
19.64316116,
19.7959747
],
[
16.39945879,
22.91666354,
22.91920677
],
[
19.9211218,
9.90941852,
13.22519645
],
[
19.761967,
12.94037156,
16.53549681
],
[
19.85318574,
16.54678721,
19.5713011
],
[
19.59360742,
19.88958933,
23.22946221
],
[
19.72265322,
22.74550677,
25.88244747
],
[
22.81790692,
9.8556796,
16.34026185
],
[
22.74773397,
13.4832488,
19.91156598
],
[
22.85008952,
16.35329439,
22.7024886
],
[
23.11186926,
19.82054436,
26.55324075
],
[
22.95681554,
23.22926493,
29.62989169
],
[
13.32525697,
13.1601016,
3.32836007
],
[
13.20363078,
16.25378957,
6.53761238
],
[
12.87197918,
20.38295588,
9.83090955
],
[
13.59773955,
23.51579041,
13.39850929
],
[
13.03286413,
26.39838397,
16.60405509
],
[
16.39731488,
12.64716859,
6.41731949
],
[
16.13586694,
16.4912687,
9.66124295
],
[
16.62982778,
19.78414684,
13.15953194
],
[
16.43135805,
23.26184078,
16.59028321
],
[
16.77605237,
26.32194139,
20.03072121
],
[
19.34540671,
12.97989773,
10.07238349
],
[
19.70013451,
16.35461734,
12.8763503
],
[
19.91834482,
20.11293588,
16.30522014
],
[
19.97698262,
23.04530378,
19.32812214
],
[
19.715025,
25.95098373,
22.70305891
],
[
23.30324428,
13.21290358,
13.3229915
],
[
22.91861494,
16.32694744,
16.29307198
],
[
22.86337978,
19.65436138,
19.43895301
],
[
22.8745869,
22.7332382,
23.02293209
],
[
22.91408597,
26.22356421,
26.12895761
],
[
26.08316805,
13.122493,
16.60399809
],
[
26.52602059,
15.94691394,
19.84753175
],
[
26.11137245,
19.56452012,
22.98228025
],
[
26.37915884,
23.11281589,
26.32814434
],
[
26.40267871,
26.20766008,
29.5743896
],
[
16.48121748,
16.45929536,
3.44330121
],
[
16.75177345,
19.22231023,
6.69633895
],
[
16.82586285,
22.83842691,
10.06213778
],
[
16.52608078,
26.40451842,
13.15937951
],
[
16.12699724,
29.69008125,
16.49906086
],
[
19.88589283,
16.17435696,
6.31954005
],
[
20.04117126,
19.53552317,
9.94807756
],
[
20.10440456,
22.84629085,
12.66891741
],
[
19.86549932,
26.39744556,
16.08374024
],
[
19.77363126,
29.29468896,
19.75698599
],
[
22.85028565,
16.34329409,
9.82075747
],
[
22.94764146,
19.71691595,
13.12387803
],
[
23.13024796,
23.49695655,
16.44150602
],
[
22.8742712,
26.48319592,
19.59894767
],
[
22.90897979,
29.49429881,
22.91825045
],
[
26.27821214,
16.53217121,
13.6854699
],
[
26.16709891,
19.81382564,
16.66673417
],
[
26.61935549,
23.1774587,
19.73101388
],
[
26.13042462,
26.40929296,
22.86361221
],
[
26.27186054,
29.4184975,
25.96723823
],
[
29.34749669,
16.62437698,
16.43672097
],
[
29.41432021,
19.68767228,
19.74787844
],
[
29.30247274,
22.8439329,
22.94455716
],
[
29.48276235,
26.47243017,
26.32553063
],
[
29.45660972,
29.77779665,
29.69192211
],
[
16.10166575,
16.31152887,
0.29524932
],
[
16.63348207,
3.44162083,
19.55582733
],
[
0.25187848,
6.59023055,
6.38623086
],
[
16.41219353,
26.13261962,
9.96559078
],
[
32.68773701,
29.76239385,
29.60047801
],
[
19.51577109,
32.46903179,
19.62293437
],
[
19.89616104,
19.38654624,
6.61284831
],
[
3.65701688,
6.66224469,
9.53886116
],
[
3.34836297,
9.87081533,
13.02614311
],
[
3.47349069,
13.28894668,
16.33932738
],
[
6.71172369,
16.41268516,
23.08785579
],
[
23.00333671,
19.4744011,
9.93577647
],
[
6.7535109,
6.64316411,
13.24696663
],
[
6.61881801,
10.26787009,
15.97105685
],
[
6.70897973,
13.12947535,
19.63476436
],
[
10.11413357,
0.32484664,
9.89478018
],
[
26.21461911,
19.52046449,
13.73194048
],
[
10.03424597,
6.84979952,
16.11733285
],
[
9.99886982,
10.0202034,
19.56402488
],
[
10.00114548,
13.26762082,
22.83414466
],
[
29.2609674,
16.65439251,
13.12098772
],
[
29.21412066,
19.85963606,
16.3194475
],
[
13.2021779,
6.59496994,
19.65174308
],
[
29.80278205,
25.97493709,
23.29848205
],
[
13.41487072,
13.02987033,
26.14540314
],
[
19.68944662,
3.35432331,
16.46345097
],
[
3.73938316,
6.11427588,
3.16625878
],
[
3.24541658,
9.54725632,
6.38114307
],
[
3.34288704,
12.91898723,
9.90401602
],
[
19.40184113,
16.63204742,
29.64734758
],
[
6.76358775,
19.69575978,
19.6661416
],
[
6.79210982,
6.27342542,
6.75735343
],
[
6.91674377,
9.83683424,
9.93662405
],
[
6.37735984,
13.06407432,
13.38128238
],
[
6.38087549,
16.76908217,
16.45373566
],
[
9.75985436,
3.09309105,
6.85658821
],
[
10.19525312,
6.27333754,
9.93873036
],
[
9.58045011,
9.99784172,
13.29096674
],
[
9.79253386,
13.266619,
16.49229993
],
[
9.39499764,
16.44051225,
19.41767939
],
[
13.17404381,
19.55739289,
26.14536471
],
[
13.12157774,
6.51193069,
13.19591254
],
[
13.23902204,
9.74109293,
16.87316426
],
[
13.31882636,
13.07889499,
19.71598411
],
[
13.23125091,
16.25849955,
22.43050471
],
[
16.19247975,
3.16260811,
13.56660212
],
[
16.39956803,
6.49804466,
16.45023052
],
[
16.28991753,
9.88414452,
19.66455518
],
[
16.39093929,
13.2120215,
22.56398997
],
[
16.27718411,
16.86407609,
26.13339854
],
[
6.53109882,
6.50808077,
0.06955747
],
[
23.02636052,
10.01944402,
19.39720621
],
[
6.65171071,
12.83082076,
6.59053854
],
[
22.72271917,
16.83330825,
25.99168354
],
[
22.84659457,
20.4391265,
29.46637826
],
[
10.20500391,
22.79705232,
19.7720951
],
[
9.34434189,
9.14372413,
6.39171385
],
[
9.5441978,
12.72237495,
9.5956085
],
[
9.41770706,
16.0640151,
13.14469386
],
[
9.8771119,
19.66860763,
16.12433985
],
[
13.17849163,
6.33404879,
7.05357779
],
[
13.20292463,
10.04078548,
9.83160289
],
[
13.09186264,
13.46981432,
13.22482178
],
[
12.96609399,
16.23521769,
15.84225546
],
[
12.83531869,
19.82378619,
19.82533155
],
[
16.54007276,
22.85991456,
26.34436007
],
[
16.04579359,
9.83882178,
12.90323914
],
[
16.23620145,
13.2552877,
16.40518079
],
[
16.27866655,
16.57756293,
19.82601388
],
[
16.35367219,
19.652783,
23.46397728
],
[
19.02471223,
6.88859539,
12.89262139
],
[
19.26435927,
9.59038652,
16.84748848
],
[
19.72797869,
13.00734817,
20.17648932
],
[
19.7337677,
16.87699644,
22.99478748
],
[
19.54113987,
19.6216878,
26.79676875
],
[
26.3157074,
10.19952026,
16.47059874
],
[
9.62031153,
12.75258479,
3.4698479
],
[
10.11782153,
16.42401843,
6.65514357
],
[
26.08207195,
19.67989639,
26.21561141
],
[
25.99793133,
22.8102028,
29.58625803
],
[
13.3056473,
26.12272198,
20.00943067
],
[
12.99313543,
12.90142374,
6.51192724
],
[
12.8651693,
16.54685374,
9.63443887
],
[
13.70073325,
20.40199474,
13.10652973
],
[
13.37558454,
22.93666529,
16.30127018
],
[
16.6111815,
26.04918138,
22.91279029
],
[
16.13275734,
13.17007036,
9.52877019
],
[
16.63800973,
16.43566314,
12.88815467
],
[
16.46283779,
19.87802593,
16.45406747
],
[
16.4248808,
23.0375614,
19.94580414
],
[
19.69865995,
26.136825,
26.13587328
],
[
19.29368113,
13.09432539,
13.45189916
],
[
19.67387298,
16.09294733,
16.18827798
],
[
19.73669826,
19.79672176,
20.09786685
],
[
19.62338789,
23.12195695,
22.36203777
],
[
22.91408022,
10.21402046,
13.10401607
],
[
23.06467068,
12.9634655,
16.52585903
],
[
22.90514843,
16.41492074,
19.37072572
],
[
22.92011086,
19.72349982,
23.37962953
],
[
23.16488067,
23.2629791,
26.39412652
],
[
29.33337675,
13.56149348,
16.3467782
],
[
13.1273564,
16.26370199,
3.35184528
],
[
13.66575691,
19.67572074,
6.54839013
],
[
13.75477917,
23.32703748,
9.59084037
],
[
29.36169958,
26.42550721,
29.4956827
],
[
16.61343153,
29.49818224,
19.74101402
],
[
16.82588519,
15.95549701,
6.61933953
],
[
16.36790744,
19.52181865,
9.98908651
],
[
16.90612332,
23.13502102,
13.41733807
],
[
16.43837375,
26.53156502,
16.51223072
],
[
19.71541643,
12.84785615,
6.93269652
],
[
19.46051425,
16.48014306,
9.42617285
],
[
19.58489409,
19.66192259,
13.37011173
],
[
20.25499041,
23.04554098,
16.08908525
],
[
19.92488943,
26.06671759,
19.68417273
],
[
22.83567999,
13.05308024,
10.34896172
],
[
22.84831617,
16.89500687,
12.99635705
],
[
23.0010944,
19.50066986,
16.42739791
],
[
23.23827541,
23.42015391,
20.03736388
],
[
23.2402889,
26.12680023,
22.95686597
],
[
26.45684667,
29.18391443,
29.63252181
],
[
26.28432491,
16.52523796,
16.77125812
],
[
26.208712,
20.05801331,
19.8783901
],
[
26.31709688,
23.29720723,
23.26744089
],
[
26.21331555,
26.27184592,
26.01481494
]
] |
[
true,
true,
true
] |
Pb125Te125
|
PbTe
|
AB
|
[
"Pb",
"Te"
] |
[
0.5,
0.5
] |
[
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 250
| 2
| 0
|
[
0,
0,
0
] |
[
"PbTe_Fan_2021_312"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1018563448122265436400771
|
10185634481222654364007714389857751842518347152767132369386518319758019727675023424073207363482442951260612687897774368810596297125132088221631265432529798
| 2025-04-16T17:26:47
|
DS_yg0yzoiwoux8_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -266.049
|
[
[
-0.626409,
0.226489,
-0.0109506
],
[
-0.00343721,
0.748235,
-0.267434
],
[
0.982463,
-0.422434,
0.370115
],
[
-0.342221,
-0.182733,
-0.174586
],
[
0.596287,
-0.91637,
-0.0508564
],
[
0.239436,
-0.133548,
-0.102152
],
[
-0.596078,
0.37818,
-0.11757
],
[
-0.397134,
1.69489,
-0.0997995
],
[
-0.821384,
-0.417168,
0.149196
],
[
-0.1111,
1.24329,
-0.102919
],
[
-0.54951,
-0.399738,
0.360283
],
[
0.819479,
-0.432044,
-0.0476338
],
[
0.728583,
2.12331,
-0.129618
],
[
0.352959,
-1.07147,
0.0194846
],
[
1.40646,
-1.13439,
-0.338712
],
[
-1.93945,
0.693862,
0.271514
],
[
1.24778,
0.806091,
0.361844
],
[
-1.30141,
2.44146,
0.151926
],
[
-0.860839,
-1.0861,
-0.239469
],
[
-0.181725,
-0.522177,
-0.264579
],
[
0.482582,
-0.0424343,
-0.294825
],
[
0.329808,
0.707289,
0.142472
],
[
-0.153364,
-0.00887337,
-0.310301
],
[
-0.0672038,
0.286614,
0.33703
],
[
1.72086,
-1.93948,
0.633523
],
[
-0.236109,
-0.0761564,
-0.488351
],
[
0.0790318,
-1.52299,
0.204094
],
[
-0.282334,
-1.27272,
-0.241971
],
[
-0.562467,
0.90276,
-0.352246
],
[
-1.07722,
0.291931,
0.343874
],
[
0.626846,
-0.257736,
-0.282021
],
[
0.120225,
2.05257,
-0.105031
],
[
1.46738,
-1.36115,
-0.180909
],
[
-1.60463,
0.629473,
0.172228
],
[
0.141299,
-0.297637,
0.403975
],
[
0.0906462,
0.0990508,
-0.717643
],
[
-0.675998,
1.22605,
0.215741
],
[
0.385948,
-0.631629,
-0.116206
],
[
1.01794,
0.649098,
-0.479532
],
[
-0.27088,
1.29102,
0.841625
],
[
0.227074,
-0.737489,
-0.624665
],
[
-0.469002,
1.09861,
0.0130826
],
[
0.158082,
-0.437826,
0.280752
],
[
-0.836824,
-1.13661,
0.0178993
],
[
0.579982,
-0.778751,
-0.268117
],
[
-0.588008,
0.580919,
0.451558
],
[
-0.819885,
0.359944,
-0.109093
],
[
0.762748,
1.37428,
0.0956981
],
[
2.62584,
-0.132924,
-0.369649
],
[
-1.36284,
-0.818039,
0.427913
],
[
-0.982693,
0.400399,
0.307335
],
[
0.665848,
-1.17685,
-0.399267
],
[
-0.0495946,
-0.309769,
0.60309
],
[
0.199526,
0.175266,
-0.824775
],
[
-1.08842,
0.392521,
0.266549
],
[
-0.0907341,
-1.16758,
0.354201
],
[
-0.114169,
-0.0553524,
0.0370799
],
[
-0.0240579,
-0.620626,
0.110749
],
[
1.36234,
-0.890159,
0.109187
],
[
-0.330321,
-0.482655,
0.056863
]
] |
[
[
-0.0172775,
-0.0216715,
-0.012168
],
[
-0.0216715,
-0.0203215,
-0.0135955
],
[
-0.012168,
-0.0135955,
-0.0149527
]
] | true
| null | null | null | null | null | 2.770826
| 1.167026
| null |
CO_6076067712050470274170153
|
6076067712050470274170153436196008519258166830096765862069670026217681971593966199473144880861315347732857373133437990438065559087919413889075824648192421
|
5996227946530307279678376798234346854940420237263365101094822081847400266856820518309688376135635088782515122488566035190198481721613691416500965897105807
|
[
[
20.115700006205337,
0,
0
],
[
0,
19.356292099571075,
0
],
[
0,
0,
14.999995874827231
]
] |
[
[
0.3093995817954443,
0.028399345268760694,
7.364289378891753
],
[
2.2051293007902433,
19.17140065453404,
8.664469660362835
],
[
3.0203804022117335,
1.9122406855598921,
7.9647309546569796
],
[
5.34720968803952,
2.1327007113479004,
8.389960760228155
],
[
0.04980043850536255,
4.113920143799072,
6.969709865420032
],
[
1.9859305293926244,
3.9294994061421806,
8.145219072962655
],
[
3.506059897871557,
5.628730921196364,
8.07771078374183
],
[
5.558909326474825,
5.751849063084343,
7.193149026378959
],
[
0.16196155859996225,
7.727739846603871,
7.0477205616140965
],
[
2.397489705239583,
7.511779702907251,
7.444629473146536
],
[
3.3290598419469557,
9.711630644015866,
7.187060003987081
],
[
5.538970644628674,
9.710439794575496,
7.628810833973353
],
[
20.00915116641247,
11.438599697808606,
8.04678088341229
],
[
2.09302048151566,
11.702499577760014,
7.471630777264866
],
[
3.3152906452927082,
13.610399295258567,
7.342129923764917
],
[
5.683349069853212,
13.46810083341467,
7.68238900093988
],
[
20.109572763983447,
15.555199252848505,
7.491549343411011
],
[
2.3472004552240695,
15.307599124612123,
8.24728010008414
],
[
3.622690726507536,
17.409699833110583,
8.256690224547043
],
[
5.820890168645641,
17.36940003971815,
8.821780469121363
],
[
6.524810928382788,
0.13603644443196483,
8.37541912069367
],
[
8.762960150733218,
19.29197013723123,
7.869179368057502
],
[
10.001600471175317,
1.9327808268362288,
7.883570139841943
],
[
12.152499856318832,
1.9274702820345904,
7.001949297819977
],
[
6.553640749631683,
3.8856693073986603,
7.5042906277949415
],
[
8.888250788221868,
3.984200029169055,
7.845300020580136
],
[
9.941870923146892,
5.907560673692379,
6.970729731410347
],
[
12.20650045298549,
5.932409597910044,
7.0440293306629576
],
[
6.708700611559515,
7.637339890775984,
7.820770935992569
],
[
8.966060327415871,
7.778570208949551,
7.526608996951826
],
[
9.946710760568385,
9.740050104984633,
7.204610952242494
],
[
12.181599227947807,
9.563840596070277,
7.340830449544516
],
[
6.7601907688653995,
11.649100440523542,
7.296809251650936
],
[
9.15575942475439,
11.770200977700897,
7.45080096990844
],
[
10.264500600836417,
13.731099530005801,
6.999390580779188
],
[
12.34800032153914,
13.41369993431789,
8.022839177264903
],
[
6.769920732958401,
15.390399368977665,
7.8746608963091935
],
[
8.966500861246006,
15.410299830993804,
7.882610620951645
],
[
9.99289037307263,
17.353299433433186,
8.144959580432575
],
[
12.206800176915582,
17.212000721879598,
7.146299561064507
],
[
13.245900799576125,
0.011964818363690934,
7.7141295639796725
],
[
15.513899709165763,
0.06681630914061165,
7.071529504141441
],
[
16.901999680653965,
1.9326701904861945,
6.8066198160497215
],
[
19.241200121985568,
2.0904195215048573,
7.2482901832359685
],
[
13.332299742672777,
3.9533606494895412,
7.201000184091381
],
[
15.587400465418435,
3.746679878205785,
6.3923591016919294
],
[
16.68440010740684,
5.727680049526888,
6.770870193998694
],
[
18.8630008230289,
5.858160537617139,
7.075130214442551
],
[
13.339700308705062,
7.751399932951169,
7.386849136448712
],
[
15.727200557321561,
7.821229573952711,
6.737580722058424
],
[
16.859100938820735,
9.73836038618411,
6.977208998382345
],
[
19.04340043225455,
9.665569714141657,
7.238169974562847
],
[
13.44340076537705,
11.580099566362255,
7.080209428694119
],
[
15.660100616810864,
11.527999903346183,
7.879599300660717
],
[
16.91640051028841,
13.43379954176409,
7.193740427959141
],
[
19.145000809845893,
13.562300644973728,
7.392300491150394
],
[
13.518400141280187,
15.354899181606712,
7.489819393210476
],
[
15.79160097089143,
15.50160097018197,
7.302550272432708
],
[
16.664600223890734,
17.567600031879294,
6.999740593959296
],
[
18.986100860786877,
17.601800745029845,
7.398980915122455
]
] |
[
true,
true,
true
] |
Si60
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 60
| 1
| 0
|
[
0,
0,
0
] |
[
"Silicene_Fan_2021_467"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1058406688908637294098261
|
10584066889086372940982614270195888587755000104078147282259931247907648739902660069360480485091924022920529848525354924469988351345629263390231929394875057
| 2025-04-16T21:38:17
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -247.47984
|
[
[
-0.225094,
-0.562034,
0.341056
],
[
-0.261375,
0.0587747,
0.47809
],
[
-0.0352591,
-0.204084,
0.0244597
],
[
-0.0646708,
-0.0594881,
0.0690789
],
[
0.0743406,
0.158888,
0.207655
],
[
-0.189468,
0.0991141,
-0.18556
],
[
0.147583,
0.48916,
-0.18163
],
[
-0.0743351,
-0.786923,
0.0637411
],
[
-0.623265,
-0.136746,
-0.373412
],
[
0.490128,
0.186465,
0.39989
],
[
-0.279922,
-0.0321962,
-0.218743
],
[
0.592956,
0.229006,
0.0671309
],
[
0.338942,
0.376719,
0.0251869
],
[
-0.419419,
0.279866,
-0.504844
],
[
0.0947089,
-0.51444,
0.451674
],
[
0.197664,
0.204629,
-0.0570622
],
[
-0.124526,
-0.173845,
0.143539
],
[
-0.0267907,
-0.113066,
-0.1045
],
[
0.252724,
0.154873,
-0.327866
],
[
-0.0568496,
-0.0077106,
0.0362525
],
[
-0.0330032,
-0.0948774,
-0.150615
],
[
0.194431,
-0.107478,
0.339853
],
[
-0.155922,
0.304298,
-0.26987
],
[
-0.210846,
0.107587,
0.172583
],
[
0.0000934005,
0.194342,
-0.00121667
],
[
0.322992,
-0.106628,
-0.111976
],
[
-0.274064,
-0.106942,
-0.0132782
],
[
0.103685,
0.325184,
-0.00282639
],
[
0.26093,
-0.475312,
0.373543
],
[
0.107855,
0.177707,
-0.730313
],
[
-0.341002,
-0.0891388,
0.0683909
],
[
0.31611,
0.0372892,
0.147551
],
[
-0.639194,
-0.145987,
-0.278797
],
[
0.323476,
0.474758,
-0.223109
],
[
0.108054,
-0.0385941,
0.271299
],
[
0.106259,
-0.120407,
0.177481
],
[
0.619214,
-0.0937763,
0.362313
],
[
-0.00580033,
0.103593,
-0.375484
],
[
-0.00845303,
0.112314,
-0.0225564
],
[
0.375402,
-0.138603,
-0.258367
],
[
0.13717,
-0.00819338,
-0.210742
],
[
-0.595857,
0.312774,
-0.0414332
],
[
-0.0534108,
0.0741102,
-0.0781522
],
[
0.408078,
-0.608126,
0.177184
],
[
-0.511446,
0.470067,
0.0617791
],
[
-0.273906,
0.433054,
-0.178422
],
[
0.0917015,
-0.733596,
0.272554
],
[
0.119272,
-0.069764,
-0.151694
],
[
-0.501707,
0.278116,
-0.00336806
],
[
-0.288572,
-0.0453735,
0.162902
],
[
0.229432,
-0.205945,
0.262553
],
[
0.115432,
-0.0685694,
-0.507018
],
[
-0.0347762,
0.264518,
0.107956
],
[
0.180182,
-0.0593517,
0.297167
]
] |
[
[
0.948533,
2.1477,
1.42829
],
[
2.1477,
2.02945,
1.16449
],
[
1.42829,
1.16449,
1.4258
]
] | true
| null | null | null | null | null | 0.792992
| 0.438573
| null |
CO_7750143481562221932268820
|
7750143481562221932268820492529163520610964936923809502761377305678013267781228065900247790119189238561773026453728243057701609056104857427330091855946903
|
7380941907301912872886621399216589326538135092521200840811805819212712412298516034460637012226896264184094977503821737023780686673114359304158152271855164
|
[
[
7.96393,
7.96393,
0.000001
],
[
0,
7.96393,
7.96393
],
[
7.96393,
0,
7.96393
]
] |
[
[
0.0198142,
0.0182294,
-0.0305098
],
[
1.34036,
1.3168,
1.29698
],
[
2.64899,
0.0141678,
2.65665
],
[
3.97644,
1.34943,
3.97173
],
[
5.30419,
0.00189541,
5.27103
],
[
6.62861,
1.30848,
6.64121
],
[
0.00453148,
2.62849,
2.65677
],
[
1.33089,
4.02406,
3.9813
],
[
2.67111,
2.6637,
5.32765
],
[
3.96224,
3.98128,
6.62071
],
[
5.30546,
2.6459,
7.96597
],
[
6.60461,
3.96281,
9.28458
],
[
-0.0179427,
5.3045,
5.31071
],
[
1.3533,
6.63117,
6.63862
],
[
2.64357,
5.32554,
7.94463
],
[
3.96138,
6.63801,
9.28293
],
[
5.31013,
5.3292,
10.5969
],
[
6.64012,
6.64051,
11.9414
],
[
2.65041,
2.65104,
0.0232311
],
[
4.00269,
3.97767,
1.31546
],
[
5.31441,
2.66652,
2.66541
],
[
6.64076,
3.9743,
3.98055
],
[
7.97179,
2.6303,
5.3391
],
[
9.30197,
3.97644,
6.64487
],
[
2.68021,
5.28552,
2.65329
],
[
3.96008,
6.6392,
3.99299
],
[
5.31505,
5.3066,
5.29789
],
[
6.62525,
6.62134,
6.6213
],
[
7.94457,
5.33312,
7.95217
],
[
9.29835,
6.61723,
9.33493
],
[
2.6684,
7.98611,
5.30116
],
[
3.97793,
9.29816,
6.63938
],
[
5.34109,
7.96337,
7.97284
],
[
6.61207,
9.26667,
9.31869
],
[
7.958,
7.95761,
10.6059
],
[
9.27258,
9.29319,
11.9323
],
[
5.28511,
5.31862,
-0.0283987
],
[
6.65009,
6.62654,
1.33516
],
[
7.96559,
5.30223,
2.67201
],
[
9.27649,
6.64296,
3.99769
],
[
10.6127,
5.31452,
5.32643
],
[
11.9761,
6.64461,
6.62404
],
[
5.32126,
7.9434,
2.6739
],
[
6.61884,
9.31853,
3.98174
],
[
7.98247,
7.95018,
5.31255
],
[
9.30366,
9.27448,
6.65517
],
[
10.6285,
7.99153,
7.96959
],
[
11.9579,
9.28397,
9.31611
],
[
5.323,
10.6249,
5.30771
],
[
6.64731,
11.9515,
6.6296
],
[
7.93905,
10.6199,
7.96656
],
[
9.28253,
11.9478,
9.31834
],
[
10.6152,
10.5961,
10.6114
],
[
11.9298,
11.9587,
11.9188
]
] |
[
true,
true,
true
] |
Si54
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 54
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_1118"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1058428709544225593024707
|
10584287095442255930247077115499971815594090397418267984244573906308829584977902536488779710537894730326116701865402484584007582612855586104501625883446482
| 2025-04-16T21:17:28
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -247.55584
|
[
[
-0.270163,
0.970619,
0.661161
],
[
0.267742,
0.354209,
-0.0981634
],
[
0.748655,
0.327453,
-0.00479075
],
[
0.470511,
0.877027,
0.673784
],
[
-0.0677048,
1.60083,
-0.410646
],
[
0.95638,
0.122999,
-0.0101569
],
[
0.324863,
-0.3418,
0.337682
],
[
0.790027,
0.00687285,
-0.829333
],
[
-0.443324,
-3.37907,
-0.207519
],
[
-1.12128,
-0.264144,
3.64505
],
[
0.182917,
0.699943,
0.634723
],
[
-1.32192,
-0.979364,
-2.04203
],
[
0.540369,
-0.818532,
-0.452141
],
[
-1.65019,
-1.26603,
-1.49741
],
[
-0.0704202,
-0.209544,
0.968931
],
[
-1.36107,
-0.275216,
-0.480477
],
[
-0.487012,
2.16077,
3.16869
],
[
0.270004,
0.368837,
-0.0631957
],
[
0.46329,
0.723771,
-0.311763
],
[
2.69098,
0.664185,
-1.71308
],
[
0.27168,
-0.712424,
-0.242142
],
[
-0.768135,
0.680782,
-0.923901
],
[
1.61114,
-0.911133,
-0.569371
],
[
0.0734082,
0.445399,
-0.629281
],
[
0.0173784,
0.168806,
0.161467
],
[
-0.674934,
-0.687838,
0.159044
],
[
1.2604,
1.32515,
0.269127
],
[
3.52434,
-0.561779,
0.436971
],
[
0.218314,
-0.329847,
0.28444
],
[
0.156015,
0.843207,
-3.86826
],
[
0.19859,
1.37939,
1.61704
],
[
0.871354,
0.781502,
-0.574652
],
[
-0.0278636,
1.46333,
0.114461
],
[
0.0226054,
-0.260682,
-0.459573
],
[
0.573708,
0.45929,
0.0566022
],
[
0.287565,
0.296988,
-0.36138
],
[
-0.432304,
-0.284424,
0.64424
],
[
-0.607322,
-0.278342,
0.931336
],
[
-2.03797,
0.436323,
-1.35043
],
[
-0.279723,
-2.82463,
-3.68846
],
[
-1.41597,
1.06648,
0.333329
],
[
0.239621,
-2.53741,
0.789168
],
[
0.618045,
-3.08224,
0.861409
],
[
-1.28074,
-0.476941,
0.492048
],
[
-1.74772,
-1.18431,
0.943523
],
[
0.0579017,
-0.484167,
1.0359
],
[
0.196978,
-0.697366,
-0.00234649
],
[
-0.440594,
-0.0536793,
0.119504
],
[
-0.774656,
-0.803047,
-1.02512
],
[
0.958677,
1.12883,
-1.59066
],
[
-0.141386,
-0.25433,
0.899249
],
[
1.38384,
0.463733,
-0.788847
],
[
-0.152571,
2.65016,
1.2018
],
[
0.660384,
0.327008,
-1.17872
],
[
0.385892,
-0.270047,
0.0304778
],
[
-0.862422,
2.76013,
-0.531787
],
[
-1.54642,
-1.07592,
-0.475444
],
[
-1.32499,
-0.468361,
-0.996813
],
[
-0.376211,
-0.859603,
0.967622
],
[
0.311378,
1.65007,
3.81821
],
[
-0.0728276,
-0.297901,
0.0479067
],
[
-0.110378,
-0.160266,
-0.988101
],
[
0.0667502,
-0.614169,
0.92308
],
[
0.196516,
0.50047,
1.13803
]
] |
[
[
-0.0157585,
-0.082868,
0.0682254
],
[
-0.082868,
0.0611253,
0.0857506
],
[
0.0682254,
0.0857506,
-0.0698949
]
] | true
| null | null | null | null | null | 4.654193
| 1.656016
| null |
CO_7634883534147435807135065
|
763488353414743580713506551945080248322076692773186678503682103960327501381788727889000336293257981540079382708383813445001130646789131834943332129152326
|
12558068395608675446095094298766052524377050764372307412637565035798827244377857965622896224456315910139668072810575606477419880069394174594832403335667486
|
[
[
10.914,
0,
0
],
[
0,
10.914,
0
],
[
0,
0,
10.914
]
] |
[
[
-1.9592922,
-5.7624065,
0.846086
],
[
-5.0876702,
2.6632998,
-0.8633301
],
[
-2.9344144,
-4.0488648,
-4.1379449
],
[
2.9251048,
-2.5335978,
-4.3842848
],
[
-4.172695,
-0.7191344,
1.4178159
],
[
1.5552559,
-0.9814415,
-2.0910678
],
[
-0.0684744,
2.6034365,
-3.2629913
],
[
-5.2476149,
4.8716385,
3.2129943
],
[
-0.1417619,
-4.3714281,
2.4144715
],
[
3.1063973,
-0.5456454,
5.0034687
],
[
0.4944588,
2.8167724,
5.2590419
],
[
1.9360999,
-0.9244704,
3.1953245
],
[
4.7423513,
3.8836269,
-3.0009571
],
[
0.7124987,
5.4526344,
-1.585957
],
[
3.6830057,
2.076454,
-4.5665813
],
[
2.9140707,
-4.5691898,
-2.8353044
],
[
-5.7653969,
-2.7214277,
-3.587792
],
[
-3.2355426,
3.9347698,
4.6657568
],
[
-4.8494831,
2.3350394,
3.1163945
],
[
-6.2068355,
0.0332113,
3.735502
],
[
-0.9803937,
3.2912149,
1.9102119
],
[
-0.0141991,
-3.2069152,
0.4961286
],
[
-3.0062067,
1.2285126,
2.5930354
],
[
-1.5458153,
3.9750098,
-1.3827601
],
[
0.4806635,
0.8081708,
4.0429276
],
[
-0.3657281,
-4.0802098,
-3.7315403
],
[
1.9351286,
-4.0814977,
-0.3725057
],
[
-3.6593114,
-5.2230802,
-1.9185939
],
[
-4.7455054,
4.9001896,
0.3856025
],
[
5.541398,
-3.5712245,
-5.4462715
],
[
-5.6363388,
-3.6135708,
-0.4440688
],
[
0.6958985,
1.2396667,
-0.9632478
],
[
-3.3415612,
-0.8827571,
4.0233151
],
[
5.0764506,
0.3325278,
-0.7068998
],
[
-2.0248853,
3.7180396,
-4.1434564
],
[
2.3948045,
4.2141683,
-4.5538447
],
[
1.4376467,
3.1730818,
0.6111622
],
[
-1.4063126,
0.3146943,
-0.6225891
],
[
5.2054214,
-4.7856799,
-2.361735
],
[
-3.2790022,
6.5442963,
2.7162436
],
[
4.3472972,
2.940941,
4.3512263
],
[
-1.4363042,
-3.8978151,
-1.4270601
],
[
-4.8842442,
-5.623253,
-5.1007561
],
[
-3.6152625,
2.2799019,
-3.2501019
],
[
-2.7720469,
-1.0651082,
-3.681696
],
[
3.5559776,
5.4457804,
4.2629538
],
[
-2.7240362,
2.3337188,
-0.035667
],
[
4.753549,
1.3380564,
1.409816
],
[
1.3080211,
-3.6053635,
-5.6011194
],
[
-1.161577,
-0.2124192,
5.9782963
],
[
3.3733864,
-2.5776904,
1.6495529
],
[
-1.9986808,
-1.4991907,
1.1119401
],
[
-0.3128607,
-2.3846108,
3.2510623
],
[
2.0645468,
-5.1495745,
2.5571502
],
[
-4.9814879,
0.1464331,
-3.6828966
],
[
-1.7083793,
-1.7743872,
-1.6979565
],
[
-4.9192781,
-2.6855425,
2.1694194
],
[
2.8545349,
2.2183142,
2.6949176
],
[
2.6957034,
1.1480109,
-2.6481184
],
[
-3.2408905,
-3.1303753,
4.3655236
],
[
-3.1965905,
1.5497771,
5.2023655
],
[
3.5887961,
-1.5632995,
-0.4393322
],
[
3.7544487,
5.4980257,
0.0095607
],
[
0.3791196,
-1.8584905,
-4.2136553
]
] |
[
true,
true,
true
] |
Si64
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 64
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_1599"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1058254663775175632463412
|
10582546637751756324634124422958686031046927166115949984135623039907132432848982449868932362085190257661432395680288309501873520788714070371354053190691695
| 2025-04-16T16:54:22
|
DS_yg0yzoiwoux8_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -266.4678
|
[
[
-0.236611,
-0.32961,
-0.00936483
],
[
0.102933,
0.612547,
-0.0103227
],
[
-1.00478,
-1.04189,
-0.336472
],
[
1.45229,
-0.877231,
-0.217972
],
[
1.81483,
-1.06069,
-0.165316
],
[
-0.825289,
2.17061,
-0.0997643
],
[
0.996311,
-2.16454,
-0.0829635
],
[
-1.04872,
1.80606,
0.375887
],
[
0.0915174,
0.741067,
0.0721857
],
[
-0.866491,
1.42209,
0.228652
],
[
-0.102176,
0.338243,
-0.221215
],
[
1.23107,
0.622629,
-0.41963
],
[
-1.63058,
0.199936,
0.4467
],
[
0.816199,
-0.534113,
0.0856833
],
[
0.613762,
-1.0974,
0.022045
],
[
0.0658353,
0.105161,
0.138783
],
[
1.17342,
-0.267374,
-0.363261
],
[
0.581917,
0.513235,
-0.50787
],
[
-0.184029,
-0.347201,
0.184636
],
[
0.399263,
-0.592263,
0.293391
],
[
-1.14462,
-0.00332981,
0.140288
],
[
0.417693,
0.257383,
-0.191495
],
[
0.935528,
-1.35708,
0.486531
],
[
-0.234914,
-1.04519,
0.0906944
],
[
0.652965,
-0.195045,
-0.36971
],
[
0.266542,
0.887715,
0.19349
],
[
-1.60592,
-0.826273,
0.777794
],
[
-1.53717,
2.23812,
-0.270733
],
[
-0.36399,
-0.464785,
-0.504273
],
[
1.81555,
0.598387,
-0.487961
],
[
0.359742,
-0.128345,
0.390502
],
[
-0.967522,
0.627961,
-0.241686
],
[
-0.722193,
-0.667094,
0.456057
],
[
0.71482,
0.503673,
0.433885
],
[
-1.17959,
-0.433819,
-0.335806
],
[
0.693773,
0.751224,
0.124675
],
[
0.0528596,
0.661636,
0.283937
],
[
-0.238469,
-0.343602,
0.0852699
],
[
1.06227,
0.407766,
0.12205
],
[
-0.872562,
1.63253,
-0.346363
],
[
-1.02377,
-0.336019,
-0.172543
],
[
-0.302724,
-0.598694,
0.00577003
],
[
0.866031,
0.363707,
-0.105997
],
[
-0.448502,
-0.601614,
0.0804145
],
[
0.558284,
-1.35223,
-0.527565
],
[
-0.238476,
-0.76498,
0.187867
],
[
-0.301749,
0.757095,
-0.295593
],
[
-0.428803,
1.0127,
0.354543
],
[
1.0519,
-1.10353,
0.474414
],
[
-0.431417,
0.752563,
-0.159006
],
[
-0.734633,
-0.670058,
0.0862532
],
[
1.70763,
-0.379685,
-0.102434
],
[
0.471871,
-0.125596,
-0.290502
],
[
-1.69326,
-0.288224,
0.0675335
],
[
-1.03918,
0.731613,
-0.021144
],
[
0.790403,
-1.09063,
-0.258115
],
[
0.605469,
-0.312901,
0.142519
],
[
-0.541345,
-0.640433,
-0.0785571
],
[
0.0061273,
0.371747,
0.0636472
],
[
-0.419316,
0.954081,
0.297535
]
] |
[
[
-0.0256411,
-0.0249577,
-0.0234349
],
[
-0.0249577,
-0.0333162,
0.00636323
],
[
-0.0234349,
0.00636323,
-0.0582877
]
] | true
| null | null | null | null | null | 2.72862
| 1.165366
| null |
CO_4630371410130432559519268
|
4630371410130432559519268491340192005257494665586274987217393429637151411180849445578985898688781561941855905592226517533154933644072357442240869151617297
|
12875685700785170293609994452120038254772845620544071066003006289339224805732951418947837201079857484010116418827880886441823609872493483917651274281398809
|
[
[
20.1157,
0,
0
],
[
0,
19.3563,
0
],
[
0,
0,
15
]
] |
[
[
0.0790567,
0.119849,
7.74467
],
[
2.37346,
19.3042,
7.69176
],
[
3.50969,
1.94487,
7.39593
],
[
5.69374,
1.97473,
7.27785
],
[
19.9757,
3.82952,
7.73492
],
[
2.21418,
3.6242,
7.95307
],
[
3.1669,
5.74931,
7.36644
],
[
5.50953,
5.55378,
7.5817
],
[
0.0707208,
7.7399,
7.54771
],
[
2.30137,
7.62999,
8.08141
],
[
3.14534,
9.64119,
7.30635
],
[
5.35773,
9.71257,
7.55819
],
[
0.103029,
11.7095,
7.45654
],
[
2.27903,
11.833,
7.26136
],
[
3.06358,
13.9243,
6.59695
],
[
5.38257,
13.5873,
6.71908
],
[
19.8116,
15.6205,
7.33178
],
[
1.99134,
15.6149,
7.66654
],
[
3.2622,
17.4305,
6.79983
],
[
5.57379,
17.5045,
6.58542
],
[
6.88214,
0.0829008,
6.53562
],
[
9.02218,
0.0635998,
7.25143
],
[
10.0218,
2.13306,
6.55396
],
[
12.2391,
2.08081,
7.45709
],
[
6.77776,
3.9036,
6.91201
],
[
9.07565,
4.12989,
6.89907
],
[
10.5024,
6.09188,
6.62068
],
[
12.4842,
5.72706,
7.87327
],
[
6.4638,
7.68311,
7.67843
],
[
8.70787,
7.49632,
7.62486
],
[
9.85966,
9.53645,
7.25837
],
[
12.2281,
9.57616,
7.92403
],
[
6.53153,
11.5784,
6.52466
],
[
8.75995,
11.54,
6.99831
],
[
10.0888,
13.4856,
7.1861
],
[
12.2785,
13.2709,
7.55896
],
[
6.65726,
15.4249,
6.23474
],
[
8.89109,
15.4407,
6.91441
],
[
10.0738,
17.3536,
7.04481
],
[
12.3511,
17.1815,
7.8261
],
[
13.4652,
0.0081187,
7.65881
],
[
15.5793,
0.0124999,
8.50298
],
[
16.6545,
1.88864,
7.97105
],
[
18.9424,
1.95557,
8.30758
],
[
13.5856,
3.91118,
7.56517
],
[
15.7115,
3.9105,
8.32509
],
[
16.8863,
5.74105,
7.94313
],
[
19.104,
5.80234,
7.79703
],
[
13.4164,
7.79449,
7.32999
],
[
15.6776,
7.65653,
8.00536
],
[
16.8313,
9.67101,
8.03504
],
[
18.983,
9.74284,
7.6871
],
[
13.5357,
11.4778,
8.06912
],
[
15.9249,
11.6803,
7.68788
],
[
16.9651,
13.5055,
8.4211
],
[
19.1503,
13.6805,
8.21786
],
[
13.471,
15.2651,
7.60575
],
[
15.7345,
15.4724,
8.22134
],
[
16.7592,
17.4659,
7.94492
],
[
19.0374,
17.5065,
8.16928
]
] |
[
true,
true,
true
] |
Si60
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 60
| 1
| 0
|
[
0,
0,
0
] |
[
"Silicene_Fan_2021_484"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1018603090200360023368671
|
10186030902003600233686714137627213917893727522126929887327336543773901179099111042681704698650154081009910735860566308615043624312455305573473461190582985
| 2025-04-17T18:16:17
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -74.00368
|
[
[
0.472656,
-0.269208,
0.13619
],
[
-0.203745,
0.148604,
-0.177123
],
[
0.167987,
-0.46644,
-0.245476
],
[
-0.250822,
0.48041,
-0.0338155
],
[
0.0379393,
-0.0555879,
0.222858
],
[
-0.233426,
-0.103359,
0.093601
],
[
-0.11936,
-0.159744,
-0.445442
],
[
-0.0492867,
0.303715,
0.587769
],
[
-0.0291045,
-0.159035,
0.333597
],
[
0.147017,
0.128828,
0.0352581
],
[
0.187648,
-0.118931,
-0.0907053
],
[
-0.303246,
0.121465,
-0.0391788
],
[
-0.297756,
-0.0434602,
-0.0912637
],
[
0.25616,
0.00577371,
-0.296626
],
[
0.439281,
0.102486,
-0.136514
],
[
-0.221935,
0.0844915,
0.146891
]
] |
[
[
3.99012,
1.86407,
1.66316
],
[
1.86407,
0.710373,
1.27402
],
[
1.66316,
1.27402,
3.38205
]
] | true
| null | null | null | null | null | 0.663434
| 0.388534
| null |
CO_5984172221239006253006040
|
5984172221239006253006040484399082099843269175235701125035928110909918756239890587503033738142256191225887603555257895732217448499645918603855576581888905
|
7693048527329202632377911905417979635838626635496831913894108350256630448041139170483394209277923669143055956164648410565905943080963072586231714775012604
|
[
[
5.47314,
5.4722,
0.004875
],
[
-0.00101,
5.4781,
5.47853
],
[
5.47024,
0.007769,
5.46974
]
] |
[
[
-0.020844,
-0.0155912,
0.00877005
],
[
1.37104,
1.36893,
1.36589
],
[
2.73454,
0.0481106,
2.74524
],
[
4.13121,
1.34189,
4.12083
],
[
0.0141131,
2.76856,
2.71778
],
[
1.4097,
4.13013,
4.10191
],
[
2.72748,
2.71421,
5.49496
],
[
4.06994,
4.08538,
6.812
],
[
2.69696,
2.76515,
-0.0377891
],
[
4.08372,
4.06652,
1.36342
],
[
5.46989,
2.72607,
2.73734
],
[
6.826,
4.14014,
4.08441
],
[
2.81169,
5.48719,
2.76168
],
[
4.10739,
6.89358,
4.14124
],
[
5.41855,
5.4671,
5.49056
],
[
6.8534,
6.80039,
6.85315
]
] |
[
true,
true,
true
] |
Si16
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_872"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4648856884709661039450534
|
4648856884709661039450534194629811158906685732752314929108032061004071649012339944411359700379531387669607429441431727303324775282148733596486611909389667
| 2025-04-16T21:28:46
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -73.8616
|
[
[
0.267334,
-0.0527161,
-0.4745
],
[
-0.208274,
-0.0288423,
0.407112
],
[
-0.0200631,
0.164707,
0.3359
],
[
0.11169,
-0.118833,
-0.54112
],
[
-0.193568,
-0.522065,
0.344307
],
[
-0.297045,
-0.242035,
0.497175
],
[
0.0435377,
0.779287,
0.175841
],
[
-0.0690065,
-0.114907,
-0.573775
],
[
0.262443,
0.121653,
-0.0210726
],
[
0.0410679,
-0.246473,
0.0279892
],
[
0.369547,
-0.1542,
0.440454
],
[
-0.249431,
-0.0653128,
-0.477565
],
[
-0.38419,
0.223888,
-0.50665
],
[
0.685736,
0.321015,
-0.164998
],
[
-0.27614,
0.00448292,
-0.174348
],
[
-0.0836513,
-0.0696741,
0.705227
]
] |
[
[
0.52498,
0.801335,
0.803276
],
[
0.801335,
0.511423,
0.538645
],
[
0.803276,
0.538645,
0.517258
]
] | true
| null | null | null | null | null | 0.800065
| 0.549093
| null |
CO_1139308680566349449289915
|
11393086805663494492899153352549429391174441320056967443806489916321288002341138066686136212748527037973949679621858619656077842397911604200221739201946163
|
2974061796474406832905579174203643553179582498551444173895512974390729682841642198019656364956650776218581728044039661290326253434755167312362125129564954
|
[
[
5.40865,
5.408641,
-0.000461
],
[
-0.000293,
5.408473,
5.408456
],
[
5.408661,
-0.000471,
5.408635
]
] |
[
[
-0.00162869,
-0.01517944,
0.04092915
],
[
1.36318861,
1.35426077,
1.335852
],
[
2.69195007,
-0.0102738,
2.70303654
],
[
4.09388178,
1.32926729,
4.06040451
],
[
0.04595689,
2.7399219,
2.71312753
],
[
1.40918898,
4.09783429,
4.03717196
],
[
2.72808832,
2.64539333,
5.36332557
],
[
4.03324762,
4.01928254,
6.81936093
],
[
2.65469926,
2.71400969,
-0.01129614
],
[
3.9949752,
4.09090611,
1.33782286
],
[
5.36735048,
2.71210163,
2.61852077
],
[
6.72455475,
4.05126606,
4.05553957
],
[
2.74854985,
5.46010467,
2.74276881
],
[
4.05647698,
6.77236019,
4.11440379
],
[
5.39796177,
5.36700125,
5.45543357
],
[
6.77687527,
6.75521813,
6.69700819
]
] |
[
true,
true,
true
] |
Si16
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_899"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4652641782200077983075365
|
4652641782200077983075365861421031222500203320350504140505644757231870623849339125079804131007380134552906526814070384965970962349744980563820656382935475
| 2025-04-16T16:45:11
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -242.37846
|
[
[
-0.0308082,
-0.102204,
-0.0449176
],
[
0.164266,
0.422431,
-0.422279
],
[
0.210947,
-0.2792,
-0.122504
],
[
-0.0589431,
0.156281,
0.353862
],
[
-0.238963,
-0.198441,
-0.10806
],
[
0.295355,
-0.373154,
0.053363
],
[
0.268979,
0.282629,
-0.02231
],
[
-0.0293732,
0.0724048,
-0.263455
],
[
-0.179452,
-0.594017,
0.150213
],
[
0.0536457,
-0.471962,
0.522253
],
[
-0.561568,
0.473136,
0.0564736
],
[
-0.190479,
0.0481103,
0.188269
],
[
-0.0959874,
-0.0181253,
-0.166693
],
[
-0.206864,
0.221159,
0.106073
],
[
0.138127,
-0.0295752,
0.0922474
],
[
-0.0611629,
0.220793,
0.0129443
],
[
-0.379694,
-0.625605,
-0.276725
],
[
0.367477,
0.373873,
0.359391
],
[
-0.138495,
-0.194473,
0.39099
],
[
-0.0450027,
-0.270055,
0.0623979
],
[
-0.0305623,
0.57737,
0.133745
],
[
-0.33572,
0.189688,
-0.342495
],
[
0.125638,
-0.20957,
-0.0709698
],
[
0.40945,
0.3374,
-0.0930213
],
[
0.0679716,
-0.332029,
-0.0902911
],
[
0.322464,
-0.0424,
0.133424
],
[
0.136669,
0.0492261,
-0.644785
],
[
-0.10513,
0.439866,
0.0676148
],
[
0.246967,
-0.0929412,
0.263142
],
[
-0.295627,
0.0316817,
-0.0701994
],
[
0.218423,
0.356424,
0.28668
],
[
-0.166115,
-0.252485,
-0.0941946
],
[
0.0166376,
-0.036506,
0.13291
],
[
-0.00561768,
0.0164977,
-0.630403
],
[
0.143873,
-0.166679,
0.331911
],
[
-0.226054,
-0.143176,
-0.139501
],
[
0.437048,
-0.41093,
0.253747
],
[
0.112293,
-0.0383982,
-0.345369
],
[
-0.277896,
-0.0890843,
0.19714
],
[
0.118284,
-0.0870697,
0.0934046
],
[
-0.14799,
-0.200778,
0.102777
],
[
0.029019,
0.245599,
-0.582933
],
[
-0.409994,
0.301874,
-0.137771
],
[
-0.180217,
-0.337238,
-0.0394067
],
[
0.100915,
0.174245,
0.181836
],
[
0.130758,
0.269646,
-0.365045
],
[
0.187746,
0.289352,
0.332382
],
[
-0.151046,
-0.06699,
0.35147
],
[
0.450025,
0.269555,
0.554324
],
[
-0.691337,
-0.0374125,
-0.150021
],
[
-0.00567438,
-0.254667,
0.109549
],
[
0.168877,
-0.171807,
0.102824
],
[
0.294357,
-0.230439,
-0.528467
],
[
0.0295825,
0.538269,
-0.225571
]
] |
[
[
2.5019,
0.202621,
0.258953
],
[
0.202621,
0.280243,
0.17044
],
[
0.258953,
0.17044,
0.0160082
]
] | true
| null | null | null | null | null | 0.782385
| 0.431443
| null |
CO_3259707647577527654687995
|
3259707647577527654687995150591538094142123491268828761993548444541093880208621958410094003903788853000114160839986112638041065419247686393705099764934713
|
6749458409046606176086235086159849678829186910731439355824376337905145943024514275787905109868207809884229462267853145922539391876942130474089246163348903
|
[
[
7.79672,
7.79672,
0
],
[
0,
7.79672,
7.79672
],
[
7.79672,
0,
7.79672
]
] |
[
[
-0.00481058,
0.00336039,
-0.0097459
],
[
1.29485,
1.27346,
1.31418
],
[
2.59306,
-0.00834249,
2.59951
],
[
3.89357,
1.27858,
3.88661
],
[
5.20415,
-0.00478719,
5.20345
],
[
6.48328,
1.31225,
6.48501
],
[
-0.00800723,
2.58751,
2.58952
],
[
1.29093,
3.88847,
3.90694
],
[
2.61136,
2.61897,
5.19211
],
[
3.90459,
3.91761,
6.47954
],
[
5.22737,
2.5931,
7.78963
],
[
6.51683,
3.90808,
9.08256
],
[
0.0103073,
5.19958,
5.20719
],
[
1.31238,
6.48075,
6.50346
],
[
2.60821,
5.19478,
7.79699
],
[
3.91717,
6.48432,
9.09774
],
[
5.22323,
5.21141,
10.4141
],
[
6.50261,
6.48902,
11.6874
],
[
2.59819,
2.61365,
-0.00632314
],
[
3.90202,
3.92969,
1.29822
],
[
5.18418,
2.57941,
2.59781
],
[
6.49733,
3.89947,
3.90617
],
[
7.77396,
2.60655,
5.19692
],
[
9.06117,
3.87881,
6.49952
],
[
2.58464,
5.21095,
2.61244
],
[
3.88685,
6.50642,
3.88742
],
[
5.18473,
5.20798,
5.21322
],
[
6.498,
6.48281,
6.48547
],
[
7.79281,
5.21559,
7.7797
],
[
9.11473,
6.49732,
9.08997
],
[
2.58862,
7.77488,
5.19404
],
[
3.8973,
9.09908,
6.50482
],
[
5.21416,
7.80339,
7.79447
],
[
6.50208,
9.09331,
9.13955
],
[
7.81428,
7.80024,
10.3903
],
[
9.09926,
9.10396,
11.7219
],
[
5.19703,
5.22744,
-0.00962115
],
[
6.49573,
6.50954,
1.32162
],
[
7.80736,
5.19383,
2.58284
],
[
9.09371,
6.48729,
3.88745
],
[
10.3921,
5.19228,
5.1998
],
[
11.6864,
6.48442,
6.51465
],
[
5.22095,
7.80541,
2.61931
],
[
6.51189,
9.12439,
3.91091
],
[
7.78867,
7.77819,
5.17676
],
[
9.08044,
9.08224,
6.49884
],
[
10.3886,
7.78935,
7.77572
],
[
11.6991,
9.1056,
9.08146
],
[
5.17411,
10.3844,
5.1825
],
[
6.52015,
11.6941,
6.50075
],
[
7.78824,
10.3916,
7.80135
],
[
9.08861,
11.7012,
9.07708
],
[
10.3674,
10.4079,
10.4152
],
[
11.6912,
11.6764,
11.6989
]
] |
[
true,
true,
true
] |
Si54
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 54
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_1147"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4653361569422758142163912
|
4653361569422758142163912210593369690211724013244217604843359099832953021849360517257263418019457941028089612801082010196533738136708182636983087011989308
| 2025-04-16T21:56:50
|
DS_yg0yzoiwoux8_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -267.9432
|
[
[
-0.546798,
0.671773,
-0.185433
],
[
0.953574,
0.157843,
-0.605875
],
[
-0.762267,
-0.506487,
0.367353
],
[
-0.103311,
0.768073,
0.369492
],
[
-0.521874,
0.27017,
0.407011
],
[
-0.348646,
-0.903379,
0.098341
],
[
0.249052,
1.59186,
-0.177471
],
[
-0.1942,
-0.290614,
-0.264429
],
[
0.67089,
1.21104,
0.310797
],
[
-0.450933,
-0.371981,
-0.0827499
],
[
0.685028,
-0.156922,
-0.285883
],
[
-1.66549,
-0.651641,
0.230068
],
[
-0.924929,
-0.808981,
-0.47015
],
[
0.105157,
-0.0977973,
0.117589
],
[
-0.0345986,
-1.12449,
0.0189628
],
[
0.415848,
0.752619,
-0.272018
],
[
1.00248,
1.74175,
0.493309
],
[
-0.500182,
0.709325,
-0.273011
],
[
-1.03952,
0.0204054,
0.169895
],
[
1.19576,
-0.367778,
0.037221
],
[
0.579103,
-1.03882,
0.0958539
],
[
-1.75182,
1.23871,
0.169512
],
[
0.207273,
0.381666,
0.0545151
],
[
0.93352,
-0.175959,
-0.539317
],
[
0.594473,
0.744974,
0.351834
],
[
-1.04409,
-0.660934,
-0.191263
],
[
0.542489,
0.559828,
-0.104214
],
[
0.0481722,
0.56922,
-0.202551
],
[
-0.432891,
-0.882496,
-0.00568922
],
[
-0.186726,
-0.0033488,
0.107236
],
[
-2.03754,
0.41988,
-0.283359
],
[
1.84103,
1.17974,
0.408954
],
[
1.38369,
1.65085,
0.00147586
],
[
-0.486861,
0.218197,
-0.295931
],
[
0.798454,
-0.186499,
0.577055
],
[
-0.715723,
-0.194187,
-0.424293
],
[
-1.75925,
-0.394619,
0.0992423
],
[
0.934202,
-0.711202,
0.0793074
],
[
0.719655,
-1.22054,
-0.317242
],
[
-0.660213,
-0.959338,
0.108601
],
[
-0.248957,
0.727322,
-0.11962
],
[
0.930866,
0.819719,
-0.072825
],
[
-0.858839,
-1.62505,
-0.125724
],
[
0.931925,
-0.187568,
0.00228886
],
[
-0.215077,
-0.31609,
0.450758
],
[
0.194161,
1.49131,
-0.0760971
],
[
-0.194304,
-1.36601,
-0.0480149
],
[
0.232363,
-0.267891,
-0.301999
],
[
1.48424,
-1.15623,
0.0327748
],
[
-1.26521,
1.45548,
-0.354251
],
[
-1.18966,
0.473739,
0.463922
],
[
2.26986,
0.0884695,
0.439753
],
[
0.594749,
0.102846,
0.255763
],
[
-0.728657,
-0.948511,
-0.117144
],
[
0.677688,
-0.401377,
0.390744
],
[
-1.02449,
-1.2427,
-0.174549
],
[
1.39629,
-0.292398,
0.184277
],
[
-0.70891,
0.4281,
-0.379576
],
[
0.324407,
0.0222028,
0.153998
],
[
-0.294424,
-0.955276,
-0.297221
]
] |
[
[
-0.399211,
-0.39443,
-0.0224626
],
[
-0.39443,
-0.457028,
-0.13793
],
[
-0.0224626,
-0.13793,
-0.154838
]
] | true
| null | null | null | null | null | 2.313758
| 1.161135
| null |
CO_5525132301001626424723536
|
552513230100162642472353672221447248568471104529087685478281491744125603253551403339493507755446844850932220161651898187969870053562498045868724706966251
|
8833811495802297782632612793550319660714492057640231442002566401576095421836451081999887894854471445300783376077998530568793388656012530289478869741359740
|
[
[
20.3169,
0,
0
],
[
0,
19.5499,
0
],
[
0,
0,
15
]
] |
[
[
0.034045,
19.4862,
7.55983
],
[
2.24592,
0.0198171,
8.05331
],
[
3.3908,
1.93154,
7.16621
],
[
5.6375,
1.86611,
7.39748
],
[
0.126337,
3.86674,
7.1766
],
[
2.38241,
3.95187,
7.65652
],
[
3.51122,
5.80243,
7.19684
],
[
5.80032,
5.90289,
7.60434
],
[
20.1335,
7.64593,
6.99213
],
[
2.19873,
7.78741,
7.38456
],
[
3.29726,
9.80528,
7.43843
],
[
5.67622,
9.67652,
7.26659
],
[
0.0453778,
11.8367,
7.48923
],
[
2.3259,
11.8947,
7.35048
],
[
3.53071,
13.9063,
7.15342
],
[
5.71591,
13.6238,
7.79379
],
[
20.266,
15.5581,
6.96349
],
[
2.22415,
15.6293,
7.75978
],
[
3.36704,
17.6348,
7.3282
],
[
5.57578,
17.6471,
7.66532
],
[
6.83838,
0.011924,
7.34794
],
[
9.12174,
19.4908,
7.98967
],
[
10.1205,
1.90961,
7.50849
],
[
12.2601,
2.0661,
8.29887
],
[
6.7656,
3.82784,
7.12791
],
[
9.00352,
3.88318,
7.87541
],
[
10.1543,
5.71623,
7.31714
],
[
12.3959,
5.74233,
7.8415
],
[
6.99467,
7.85827,
7.16898
],
[
9.2197,
7.7885,
7.57929
],
[
10.2974,
9.74495,
7.13651
],
[
12.3797,
9.71388,
7.64128
],
[
6.71509,
11.56,
7.43827
],
[
9.06854,
11.6556,
7.72515
],
[
9.96419,
13.7599,
7.16984
],
[
12.3018,
13.6988,
7.74594
],
[
6.89602,
15.7099,
7.32022
],
[
9.03976,
15.8325,
7.81957
],
[
10.256,
17.7455,
7.42294
],
[
12.4969,
17.7841,
7.93299
],
[
13.5716,
0.171739,
7.78974
],
[
15.8096,
19.5316,
8.01962
],
[
17.0439,
2.05261,
7.64767
],
[
19.2655,
1.99142,
7.88229
],
[
13.5188,
3.80916,
7.34064
],
[
15.7221,
3.79662,
8.02945
],
[
16.95,
5.79161,
7.50307
],
[
19.2164,
5.75754,
7.87944
],
[
13.4098,
7.77128,
7.29156
],
[
15.8524,
7.71368,
7.6407
],
[
16.8318,
9.673,
6.64935
],
[
18.9562,
9.75907,
7.25289
],
[
13.4634,
11.7543,
7.07995
],
[
15.87,
11.8306,
7.28156
],
[
16.8679,
13.8678,
6.84963
],
[
19.1476,
13.8131,
7.68372
],
[
13.3163,
15.735,
7.33533
],
[
15.6876,
15.5773,
7.83488
],
[
16.8307,
17.5629,
7.43132
],
[
19.1717,
17.5637,
7.7727
]
] |
[
true,
true,
true
] |
Si60
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 60
| 1
| 0
|
[
0,
0,
0
] |
[
"Silicene_Fan_2021_288"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4657248704458910743303030
|
4657248704458910743303030079127774905818805878447458127957204064088035098840220609032084163534268166689595422015127930622743050638297696828812852259341669
| 2025-04-16T20:04:51
|
DS_yg0yzoiwoux8_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -271.695
|
[
[
0.102012,
0.193247,
0.00493869
],
[
-0.136505,
-0.241436,
0.0370682
],
[
0.269123,
0.286398,
0.0308018
],
[
-0.362444,
0.0490762,
0.0198042
],
[
-0.113464,
0.0273749,
-0.0699035
],
[
0.225291,
-0.0278251,
0.00442582
],
[
-0.111437,
-0.363592,
-0.121162
],
[
0.0156809,
0.124324,
0.125914
],
[
0.00380602,
-0.21233,
-0.0644555
],
[
0.0234611,
0.62669,
0.0396427
],
[
-0.321383,
-0.337037,
-0.0124638
],
[
0.00165283,
-0.0685713,
0.16846
],
[
0.142098,
-0.067557,
-0.0300138
],
[
-0.0264837,
0.0159605,
0.011326
],
[
0.185341,
-0.336892,
-0.0459051
],
[
-0.0681121,
0.0552191,
-0.00458324
],
[
-0.490581,
0.231992,
-0.122515
],
[
0.353032,
0.314069,
0.132958
],
[
-0.711189,
0.0372196,
-0.102479
],
[
0.49126,
0.260428,
0.202866
],
[
0.152097,
-0.0913102,
-0.0474537
],
[
-0.0221758,
0.0402938,
0.00491193
],
[
0.210917,
-0.0958328,
0.0291229
],
[
-0.370472,
-0.0801589,
0.0598959
],
[
0.0428637,
-0.082619,
-0.122058
],
[
-0.0774413,
-0.236121,
0.115756
],
[
-0.30608,
0.450821,
-0.108011
],
[
0.339612,
0.0960126,
0.0813002
],
[
0.145768,
-0.119134,
-0.091882
],
[
0.144921,
-0.0356873,
-0.0729637
],
[
-0.291625,
-0.421404,
-0.0890439
],
[
0.289776,
0.157369,
0.0499753
],
[
-0.321923,
0.149204,
-0.166065
],
[
0.396759,
0.305808,
0.143297
],
[
-0.00139256,
-0.125786,
-0.0177581
],
[
-0.00161978,
0.354378,
0.0692199
],
[
0.164712,
-0.221887,
-0.0500827
],
[
-0.20891,
-0.126369,
0.0805046
],
[
-0.100424,
0.199887,
-0.13332
],
[
0.124563,
-0.0636437,
0.133796
],
[
0.0984557,
-0.0161082,
-0.115489
],
[
-0.00850517,
-0.154993,
0.0873476
],
[
-0.591234,
0.325495,
-0.125699
],
[
0.62529,
-0.110368,
0.105826
],
[
-0.166128,
0.0920343,
-0.12321
],
[
0.238034,
-0.482393,
0.0839219
],
[
-0.299658,
0.313034,
-0.141813
],
[
0.451908,
0.0537362,
0.112291
],
[
-0.0181623,
0.0481883,
0.0126531
],
[
-0.14347,
-0.339242,
0.0430029
],
[
-0.436464,
0.257282,
-0.206129
],
[
0.454691,
0.129789,
0.185483
],
[
-0.163578,
-0.373486,
-0.117501
],
[
0.144819,
-0.257895,
0.171778
],
[
0.255817,
0.337604,
-0.123013
],
[
-0.134449,
-0.104803,
0.0698102
],
[
0.0148592,
-0.139498,
-0.0116286
],
[
-0.291307,
-0.115709,
0.0869133
],
[
0.290482,
0.175909,
-0.0703268
],
[
-0.102483,
-0.259154,
0.00191556
]
] |
[
[
-0.419268,
0.181096,
-0.324954
],
[
0.181096,
-0.211116,
0.32456
],
[
-0.324954,
0.32456,
-0.402482
]
] | true
| null | null | null | null | null | 0.719498
| 0.330942
| null |
CO_7114414142728476842526348
|
7114414142728476842526348801795254433658286180780404568748571807192915161756537444931849155465983267354949310058475426580186381883104962217202414419606053
|
3110970440843543335472935630557116220272658860364913909763299319980262612981758878891594810724054188865640373717605624064045411650307050780208599563535958
|
[
[
19.9146,
0,
0
],
[
0,
19.1628,
0
],
[
0,
0,
15
]
] |
[
[
19.908,
19.1605,
7.23994
],
[
2.22117,
0.00108136,
7.72138
],
[
3.31198,
1.90568,
7.23569
],
[
5.54793,
1.90877,
7.74266
],
[
19.9068,
3.82686,
7.29092
],
[
2.20186,
3.82928,
7.75023
],
[
3.33518,
5.75194,
7.28284
],
[
5.54174,
5.74796,
7.74029
],
[
0.00239772,
7.67007,
7.28147
],
[
2.21961,
7.63537,
7.7462
],
[
3.31847,
9.6006,
7.26263
],
[
5.52538,
9.59695,
7.69502
],
[
19.8941,
11.5065,
7.26247
],
[
2.20299,
11.5144,
7.73151
],
[
3.31382,
13.4378,
7.25371
],
[
5.53724,
13.4087,
7.74294
],
[
0.0243795,
15.3276,
7.27122
],
[
2.20156,
15.3181,
7.75688
],
[
3.33763,
17.2302,
7.26424
],
[
5.50656,
17.2214,
7.71502
],
[
6.62444,
19.1489,
7.26878
],
[
8.84906,
19.1622,
7.7374
],
[
9.94367,
1.92879,
7.23692
],
[
12.1819,
1.93756,
7.71506
],
[
6.64215,
3.83673,
7.29146
],
[
8.85739,
3.85057,
7.7328
],
[
9.97148,
5.73586,
7.25269
],
[
12.1599,
5.73326,
7.72839
],
[
6.63906,
7.67857,
7.29997
],
[
8.86542,
7.68131,
7.74173
],
[
9.98563,
9.61462,
7.2628
],
[
12.1816,
9.56306,
7.72144
],
[
6.65065,
11.4931,
7.26042
],
[
8.82906,
11.483,
7.73825
],
[
9.93488,
13.4133,
7.25374
],
[
12.1494,
13.401,
7.73095
],
[
6.63575,
15.3338,
7.26191
],
[
8.86025,
15.3418,
7.73448
],
[
9.96618,
17.2428,
7.27356
],
[
12.1714,
17.2492,
7.70929
],
[
13.2656,
0.0118711,
7.27954
],
[
15.481,
0.010503,
7.72671
],
[
16.6099,
1.91258,
7.28793
],
[
18.7803,
1.91255,
7.74922
],
[
13.2998,
3.83638,
7.25483
],
[
15.4889,
3.85946,
7.74865
],
[
16.6051,
5.74554,
7.27807
],
[
18.7886,
5.74859,
7.72906
],
[
13.2836,
7.64295,
7.22109
],
[
15.4958,
7.67771,
7.73893
],
[
16.6144,
9.56722,
7.29445
],
[
18.7951,
9.57657,
7.7187
],
[
13.2728,
11.514,
7.2717
],
[
15.4734,
11.4885,
7.70614
],
[
16.587,
13.38,
7.29096
],
[
18.812,
13.4282,
7.73771
],
[
13.2825,
15.3269,
7.27737
],
[
15.5088,
15.3169,
7.73455
],
[
16.5765,
17.2397,
7.27842
],
[
18.8103,
17.2582,
7.73663
]
] |
[
true,
true,
true
] |
Si60
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 60
| 1
| 0
|
[
0,
0,
0
] |
[
"Silicene_Fan_2021_35"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4655506855779627876722264
|
465550685577962787672226471481072182254969365119999410599248784149526332570615877597845227950898409025994116771088818815259056156808260323608465729528473
| 2025-04-16T20:46:51
|
DS_yg0yzoiwoux8_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -268.6152
|
[
[
1.54673,
1.45207,
-0.117515
],
[
-0.226941,
0.656152,
-0.421614
],
[
-0.364086,
-1.22083,
0.0526113
],
[
0.856539,
-0.254375,
0.229268
],
[
0.313399,
0.033249,
-0.0156564
],
[
-1.39137,
0.305008,
0.258667
],
[
0.663973,
-0.119527,
-0.181195
],
[
0.679794,
0.571924,
-0.53404
],
[
0.151543,
-0.337405,
0.0760698
],
[
-0.278009,
0.451816,
-0.057768
],
[
0.0723416,
-0.579664,
0.122354
],
[
-0.769037,
1.22457,
-0.015979
],
[
-1.27123,
-1.73721,
-0.375421
],
[
1.27806,
1.31678,
0.250846
],
[
0.704786,
-0.281636,
0.453753
],
[
-0.316825,
-0.289391,
-0.205801
],
[
1.28083,
0.51917,
-0.249442
],
[
-1.3594,
-0.443805,
0.215709
],
[
0.307834,
0.172479,
-0.155055
],
[
0.030318,
-0.0633959,
0.0453075
],
[
-0.254351,
0.0649917,
0.0859632
],
[
-0.0547898,
0.487546,
-0.219531
],
[
-0.683162,
0.362406,
-0.167917
],
[
1.03752,
-0.368184,
-0.318086
],
[
0.046691,
0.280059,
0.322463
],
[
-0.0599126,
-0.122921,
-0.0447635
],
[
-0.981718,
-0.474413,
0.178605
],
[
1.04382,
-0.291935,
0.335394
],
[
0.000200599,
-1.91269,
-0.279749
],
[
0.975396,
0.371507,
-0.0480216
],
[
-2.8316,
-0.264363,
-0.00781599
],
[
1.2196,
0.0892562,
0.57748
],
[
0.369684,
0.180766,
0.0966997
],
[
0.242274,
0.0545646,
-0.344232
],
[
-1.03234,
-0.300298,
0.110952
],
[
1.10963,
0.295401,
0.243916
],
[
-0.840607,
0.652609,
-0.233032
],
[
0.307412,
-0.958892,
0.14972
],
[
0.763542,
0.688317,
-0.224779
],
[
0.983516,
-0.459203,
-0.27358
],
[
-2.12092,
0.725602,
0.0761842
],
[
1.13271,
0.591225,
0.0595567
],
[
-0.22073,
-1.31574,
0.0116721
],
[
-0.242048,
0.21044,
-0.0267692
],
[
-1.15731,
-0.0531792,
-0.122728
],
[
0.0080884,
0.424715,
0.263634
],
[
0.405333,
0.585077,
-0.315818
],
[
-0.0629178,
-0.511677,
0.201588
],
[
1.06493,
-0.738514,
-0.0297928
],
[
-1.603,
-0.914663,
0.0125569
],
[
-2.63206,
0.70513,
-0.271204
],
[
2.88786,
1.39247,
0.28762
],
[
0.668526,
0.396356,
-0.124288
],
[
0.59325,
0.448496,
-0.0510228
],
[
0.453953,
-1.33794,
-0.269434
],
[
-0.839157,
0.521451,
0.243145
],
[
-1.00635,
-0.118926,
0.16816
],
[
0.0166227,
1.27522,
0.246736
],
[
-0.428703,
-0.605569,
-0.00383352
],
[
-0.188152,
-1.43049,
0.329252
]
] |
[
[
-0.641629,
-0.41374,
-0.362336
],
[
-0.41374,
-0.691847,
-0.729563
],
[
-0.362336,
-0.729563,
-0.220157
]
] | true
| null | null | null | null | null | 3.218918
| 1.103902
| null |
CO_2068435683513806759707515
|
2068435683513806759707515538315741252736194771013622268839333428285296629533651196076423947306453201957275080019015126573192947484810894971863993740891988
|
12059730794851647529218268580831650442098229548575720163875448309395660879992189378936245624027374240597371862194973972164489425052415360557060731299647872
|
[
[
20.31690006012506,
0,
0
],
[
0,
19.54989644905522,
0
],
[
0,
0,
15.000007948190452
]
] |
[
[
20.231697076342915,
19.411239701214882,
7.516029944862653
],
[
2.2340503939913634,
19.44509578347508,
7.985490522861958
],
[
3.3673392694851754,
1.8981896874074304,
7.26539050727092
],
[
5.59818975171707,
1.9604406691916534,
7.499170981192761
],
[
0.0860827055547499,
3.898500241277073,
7.372919732529138
],
[
2.4230991490508274,
3.8905197629334554,
7.509370065022943
],
[
3.41378979809264,
5.890190334451205,
7.3073408425150665
],
[
5.635999502728962,
5.772309648612354,
7.897550852641712
],
[
0.03640991659775012,
7.792260549770119,
6.794320830786855
],
[
2.2506696182405457,
7.813260097672265,
7.473039384335428
],
[
3.4700005654889874,
9.713859369426826,
6.982821029544694
],
[
5.6524704136077055,
9.725121027130154,
7.803609570143705
],
[
0.002854524458447571,
11.80469999827438,
6.940220553498625
],
[
2.119700785382962,
11.480799850755844,
7.408649032974874
],
[
3.1947390767143893,
13.568300381233513,
6.968190829811398
],
[
5.481239579900972,
13.600799294569688,
7.645440471485627
],
[
20.181790643035225,
15.60379980600729,
7.502090519731402
],
[
2.2952001997923284,
15.603899358817586,
7.511820283170196
],
[
3.400169348292332,
17.57069921772806,
7.4018896003248695
],
[
5.687620682401729,
17.529799266217022,
7.679889807227573
],
[
6.822599923980543,
19.530894052428984,
7.376160278088728
],
[
8.970579802557193,
0.009280759947465128,
8.216420535705362
],
[
10.262899213271632,
1.8870499311044637,
7.637890711423283
],
[
12.457599835226548,
2.026279615526495,
8.196410420836145
],
[
6.819440646021193,
3.895290171067573,
7.112320950527932
],
[
9.128019524503115,
3.9571998289307864,
7.603291030620889
],
[
10.245599372870435,
5.956559551877616,
6.993800282337186
],
[
12.405600761212662,
6.008030386489936,
7.62357948702093
],
[
6.758709368361468,
7.874369269673109,
7.444380365110616
],
[
9.021560999878064,
7.882040931135812,
7.426700598678296
],
[
10.293299390831598,
9.84923087452744,
6.942260370264662
],
[
12.360099031838006,
9.785330160458333,
7.532389112791066
],
[
6.721409571541084,
11.683499530965703,
7.245520579012117
],
[
9.033871009624495,
11.730100404633612,
7.626799715680462
],
[
10.124100247130878,
13.759600248819638,
7.190490223509262
],
[
12.323299030759102,
13.757399928543126,
7.425629898045126
],
[
6.7718706562204165,
15.483600961871579,
7.476690331276233
],
[
8.972320960892345,
15.651599376778748,
7.817790766385672
],
[
9.999640949052557,
17.611800306549693,
7.668099910122683
],
[
12.279300751988895,
17.66099971173529,
8.039379068581432
],
[
13.683899479195611,
19.52696679564736,
7.720409832707487
],
[
15.866999151216193,
0.06758010466999399,
7.979809917605145
],
[
17.049400069225346,
2.12073085221601,
7.543150974752915
],
[
19.31069948957735,
1.9355809102780843,
7.887790613852827
],
[
13.653999097377126,
3.9928702103663483,
7.664170621651055
],
[
15.86030066926637,
3.9243697501236303,
8.149100487356138
],
[
16.943299122041356,
5.837740225255986,
7.585899764169423
],
[
19.24460048692174,
5.908849375466423,
7.462389265323911
],
[
13.639600510304515,
7.94937926469509,
7.407090726740263
],
[
16.061799620682677,
7.9608705033690965,
7.761880689110214
],
[
17.046699953207355,
9.816709612601196,
7.023469051494987
],
[
19.1397002685313,
9.667679055590161,
7.159559774857729
],
[
13.391900928151482,
11.745399030378888,
7.176410611767596
],
[
15.669299460111127,
11.677199260257058,
7.488760601601953
],
[
16.84329933994542,
13.701300904097108,
7.360270430551704
],
[
19.168200815935645,
13.599501044655847,
7.5813304933459005
],
[
13.518499595806134,
15.76900058377618,
7.321879616198092
],
[
15.753399236220009,
15.603899358817586,
7.609410480918999
],
[
16.843699582876603,
17.666700633892162,
7.35902906795803
],
[
19.054099073507977,
17.60099984247773,
7.696929591308001
]
] |
[
true,
true,
true
] |
Si60
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 60
| 1
| 0
|
[
0,
0,
0
] |
[
"Silicene_Fan_2021_277"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4656886161626675134512325
|
4656886161626675134512325795700730645930292178685757177709057682918761389661348731843659348027267385487498210050554430102447393807976908138416635897666983
| 2025-04-16T17:18:55
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -65.42848
|
[
[
0.133407,
-0.184966,
-0.147741
],
[
-0.117682,
0.183589,
-0.0366389
],
[
-0.518405,
-0.466215,
-0.678494
],
[
0.406256,
-0.142436,
-0.23094
],
[
-0.465641,
0.0194457,
-0.2002
],
[
0.521896,
0.392487,
-0.094745
],
[
-0.371721,
0.325409,
-0.0224526
],
[
0.344834,
0.238848,
0.00523793
],
[
-0.177692,
-0.157543,
0.340792
],
[
0.236004,
0.50238,
0.390249
],
[
-0.306873,
0.0546068,
-0.121539
],
[
0.355374,
-0.335002,
0.144962
],
[
-0.193468,
-0.478237,
-0.0582107
],
[
0.249401,
0.29965,
0.120129
],
[
-0.206855,
-0.110729,
0.687587
],
[
0.111172,
-0.141273,
-0.0980288
]
] |
[
[
-0.355888,
-0.239576,
-0.0889284
],
[
-0.239576,
-0.335848,
-0.54528
],
[
-0.0889284,
-0.54528,
-0.487008
]
] | true
| null | null | null | null | null | 0.972859
| 0.489477
| null |
CO_6820464259977747596796380
|
682046425997774759679638035480406766078753640429230660320917920267696363663675402160503649244277776675761115243955905169502255331393602981122478404899666
|
9670652796425559313556563033598849784790982813066122149278756548537074719590741541675748042376669124195057107250267783068785112369500915326086005714014507
|
[
[
4.54926,
-4.54898,
-2.46337
],
[
-4.54922,
4.54891,
-2.46317
],
[
4.54921,
4.54897,
2.4633
]
] |
[
[
1.08274,
-0.0471287,
0.906428
],
[
-1.07046,
-0.0114214,
-0.952149
],
[
3.43508,
2.32138,
2.24835
],
[
1.11811,
2.25406,
0.406743
],
[
-1.07895,
2.27616,
-0.360306
],
[
-3.41217,
2.17455,
-2.23048
],
[
1.19602,
4.49166,
1.0499
],
[
-1.21715,
4.55617,
-0.958651
],
[
3.42467,
-2.21799,
-0.40285
],
[
1.13835,
-2.33843,
-2.27675
],
[
5.66099,
0.0168921,
1.05313
],
[
3.40696,
0.0761197,
-0.976656
],
[
1.17887,
0.0146976,
-1.57393
],
[
-1.17418,
0.00360581,
-3.41062
],
[
3.4002,
2.3103,
-0.297021
],
[
1.10799,
2.31501,
-2.07813
]
] |
[
true,
true,
true
] |
Si16
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_533"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4656311000900328339483760
|
4656311000900328339483760365334935935228148559158142506809056811793199995236387639968982175057327831125655490100467847669250243615592061289810599669013742
| 2025-04-16T20:21:52
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -532.73728
|
[
[
0.299571,
-0.266338,
0.175786
],
[
-0.0471158,
-0.438849,
0.0268916
],
[
-0.244851,
-0.179957,
-0.0505694
],
[
-0.0299165,
0.216102,
-0.0713848
],
[
0.273994,
-0.68152,
-0.0201931
],
[
0.353253,
0.267347,
-0.0356411
],
[
0.0707172,
0.225786,
-0.0987701
],
[
-0.135727,
0.482688,
-0.180321
],
[
-0.334842,
0.56641,
0.188014
],
[
0.156369,
-0.121073,
0.111712
],
[
-0.370343,
-0.0401255,
0.262654
],
[
0.284506,
-0.225578,
-0.0715737
],
[
0.0233541,
0.38518,
-0.294167
],
[
0.153362,
-0.00599241,
0.0862788
],
[
-0.352042,
-0.0367675,
-0.0828888
],
[
-0.0751642,
-0.139876,
0.222019
],
[
-0.0571753,
-0.281897,
0.0821488
],
[
-0.13222,
-0.125074,
0.18489
],
[
0.00399717,
-0.14263,
0.334708
],
[
0.0565188,
0.167835,
-0.101095
],
[
-0.132502,
0.133882,
-0.00213251
],
[
0.309042,
0.257745,
-0.330202
],
[
-0.197045,
0.217848,
0.117593
],
[
-0.490232,
-0.171225,
-0.156393
],
[
-0.33973,
-0.180381,
-0.242024
],
[
-0.342852,
0.134803,
0.211467
],
[
-0.174738,
0.0652711,
0.0164102
],
[
-0.423239,
0.0602981,
0.0552885
],
[
0.439352,
0.0789361,
-0.13259
],
[
0.112767,
0.180794,
-0.33872
],
[
-0.375497,
0.0138335,
0.301896
],
[
0.300226,
-0.31318,
0.149006
],
[
0.214499,
-0.0214423,
-0.000655975
],
[
-0.279655,
0.35482,
-0.096328
],
[
0.446758,
0.371273,
0.253314
],
[
0.282079,
-0.186269,
0.101373
],
[
-0.114979,
0.139801,
0.273077
],
[
-0.455371,
-0.358977,
0.0208431
],
[
-0.53901,
-0.143714,
0.0113249
],
[
-0.148827,
-0.0951868,
0.214645
],
[
0.503496,
-0.202534,
-0.441788
],
[
-0.309748,
0.0158023,
0.0866759
],
[
0.306289,
0.351228,
-0.0032607
],
[
0.414451,
0.222447,
0.122396
],
[
-0.19804,
0.296483,
0.0097554
],
[
-0.0679151,
-0.0672612,
0.183043
],
[
0.000228319,
-0.117517,
0.44535
],
[
-0.387895,
-0.156565,
-0.168665
],
[
-0.198288,
-0.0588344,
0.0369329
],
[
0.448853,
-0.0733728,
-0.253105
],
[
-0.0354837,
-0.29194,
-0.00976124
],
[
-0.0873862,
-0.0212782,
0.00137472
],
[
0.355559,
-0.162255,
0.0251333
],
[
0.615011,
0.217997,
-0.103019
],
[
0.421441,
-0.141238,
-0.37077
],
[
0.0824014,
0.113296,
0.086844
],
[
0.157553,
-0.234501,
0.217742
],
[
0.246016,
-0.0697019,
0.211424
],
[
-0.412341,
0.042659,
-0.470416
],
[
0.0516838,
-0.360862,
0.148712
],
[
-0.134003,
0.0571935,
0.275948
],
[
-0.0280975,
-0.263196,
0.186833
],
[
0.0146043,
0.248005,
-0.231485
],
[
-0.554366,
-0.113177,
0.313922
],
[
0.283286,
-0.262696,
-0.0745819
],
[
0.0297962,
0.498695,
0.012763
],
[
-0.17258,
-0.261811,
-0.123581
],
[
-0.0606856,
-0.023112,
0.144005
],
[
-0.101686,
-0.123621,
-0.114576
],
[
-0.109526,
0.321827,
-0.0669039
],
[
0.708384,
-0.262403,
0.178976
],
[
0.149999,
-0.378421,
-0.0278767
],
[
0.130698,
-0.128529,
-0.126943
],
[
0.0188647,
-0.278266,
-0.132902
],
[
0.154664,
0.136768,
-0.0136845
],
[
-0.221724,
-0.159705,
0.129808
],
[
-0.0230569,
-0.548004,
-0.0299007
],
[
-0.605748,
0.219904,
-0.134601
],
[
0.385196,
0.355232,
-0.000074754
],
[
-0.391382,
0.340409,
-0.228938
],
[
0.225036,
-0.0669574,
0.119459
],
[
-0.168896,
-0.0704652,
0.264178
],
[
0.050018,
-0.0792324,
0.317333
],
[
0.276354,
0.34492,
0.0821453
],
[
0.186198,
0.0892795,
0.0773022
],
[
-0.299605,
-0.0153311,
0.127603
],
[
-0.120962,
-0.0141847,
-0.596316
],
[
0.633226,
0.253843,
0.123901
],
[
-0.490565,
0.305562,
0.118212
],
[
-0.168298,
0.0480311,
0.24735
],
[
0.0383319,
-0.752281,
0.197197
],
[
-0.238008,
-0.196375,
0.0264024
],
[
-0.514475,
-0.0267936,
0.223923
],
[
0.159758,
0.553097,
-0.0694378
],
[
-0.390035,
-0.168632,
0.353764
],
[
-0.208318,
-0.0313635,
-0.0341404
],
[
0.292199,
0.196617,
-0.227897
],
[
0.021857,
0.32435,
-0.218328
],
[
0.45821,
0.17437,
-0.152196
],
[
0.215223,
-0.0960314,
0.055544
],
[
-0.173034,
0.175431,
-0.00644877
],
[
-0.263338,
0.111825,
0.00504336
],
[
-0.293909,
-0.153124,
-0.159981
],
[
0.400841,
0.122304,
0.038307
],
[
0.264913,
-0.519244,
0.119237
],
[
-0.171436,
-0.430701,
-0.275132
],
[
0.0261757,
0.163152,
0.0200399
],
[
0.260313,
0.63434,
-0.444958
],
[
-0.420478,
0.0408937,
-0.108063
],
[
0.000482464,
-0.035539,
0.0738249
],
[
0.0235602,
0.0818555,
-0.370113
],
[
-0.168175,
0.0000821969,
-0.0657344
],
[
-0.500106,
0.475362,
0.0342144
],
[
-0.14305,
0.10804,
-0.381194
],
[
0.3885,
0.0353602,
0.0405594
],
[
-0.160586,
-0.257579,
0.137809
],
[
0.544632,
0.381219,
-0.107289
],
[
-0.223155,
0.28151,
0.340184
],
[
0.322068,
-0.0516769,
-0.161951
],
[
0.394204,
-0.468445,
-0.0532574
],
[
0.30892,
0.0371843,
-0.106972
],
[
0.0336724,
-0.365614,
-0.0818054
],
[
0.0095988,
0.212487,
0.0403203
],
[
-0.110989,
0.197042,
-0.413654
],
[
0.0674344,
-0.328936,
0.016436
],
[
-0.264656,
-0.50758,
-0.225757
],
[
0.226705,
0.170144,
0.300441
],
[
0.298096,
0.27595,
-0.0266914
]
] |
[
[
0.934346,
0.36887,
0.728051
],
[
0.36887,
0.443618,
1.25887
],
[
0.728051,
1.25887,
0.433957
]
] | true
| null | null | null | null | null | 0.817397
| 0.408677
| null |
CO_5245720341816762204052008
|
5245720341816762204052008663321394228091671523333527888433252006365022269534825821187832215522783159083892759868794325274856257104891573041853571022541716
|
4856366134669180748112021695631159569995795783059787627719848589030779998996997159215635175787410726495118410198055911773574567215391406111218561318910299
|
[
[
9.18878,
-9.19108,
-4.98392
],
[
-9.1887,
9.19093,
-4.98349
],
[
9.18869,
9.19106,
4.98377
]
] |
[
[
1.14309,
-0.00443432,
0.974653
],
[
-1.2014,
-0.0133219,
-0.926182
],
[
3.51747,
2.29,
2.18395
],
[
1.16882,
2.26733,
0.376824
],
[
5.67096,
4.6597,
3.4318
],
[
3.38923,
4.53285,
1.53592
],
[
8.03899,
6.87536,
4.74015
],
[
5.80329,
6.89017,
2.84096
],
[
-1.08274,
2.23781,
-0.33676
],
[
-3.45799,
2.31677,
-2.17089
],
[
1.13835,
4.5812,
0.8768
],
[
-1.20005,
4.58447,
-0.899583
],
[
3.49425,
6.80811,
2.21982
],
[
1.08169,
6.88084,
0.319693
],
[
5.74039,
9.20038,
3.45177
],
[
3.40986,
9.14226,
1.51167
],
[
-3.44742,
4.61588,
-1.63427
],
[
-5.70077,
4.62346,
-3.39994
],
[
-1.19159,
6.89899,
-0.362025
],
[
-3.41687,
6.88624,
-2.16312
],
[
1.1293,
9.17362,
0.902392
],
[
-1.14971,
9.19823,
-0.87391
],
[
3.46762,
11.456,
2.15442
],
[
1.19378,
11.496,
0.333373
],
[
-5.7034,
6.93625,
-2.75801
],
[
-8.00937,
6.88508,
-4.63682
],
[
-3.37473,
9.18266,
-1.63685
],
[
-5.70668,
9.19348,
-3.48572
],
[
-1.15869,
11.5259,
-0.324581
],
[
-3.40634,
11.5072,
-2.11535
],
[
1.19795,
13.7826,
0.917075
],
[
-1.19017,
13.8337,
-0.986669
],
[
3.4309,
-2.27227,
-0.31112
],
[
1.17252,
-2.30968,
-2.11717
],
[
5.71524,
0.0307982,
0.845649
],
[
3.37455,
0.0159553,
-1.0285
],
[
8.05743,
2.30778,
2.11265
],
[
5.79214,
2.36072,
0.316191
],
[
10.368,
4.60351,
3.43155
],
[
8.02801,
4.63512,
1.5433
],
[
1.0488,
0.0126692,
-1.47155
],
[
-1.14349,
0.0384578,
-3.45884
],
[
3.4294,
2.26313,
-0.330372
],
[
1.10786,
2.27123,
-2.17985
],
[
5.73256,
4.6144,
0.939887
],
[
3.43652,
4.59704,
-0.971569
],
[
8.07825,
6.94548,
2.18105
],
[
5.78713,
6.94209,
0.339641
],
[
-1.16067,
2.33531,
-2.82649
],
[
-3.47239,
2.33119,
-4.63841
],
[
1.11823,
4.58723,
-1.58292
],
[
-1.15135,
4.63148,
-3.4206
],
[
3.39278,
6.89209,
-0.270112
],
[
1.12146,
6.86773,
-2.1441
],
[
5.69106,
9.22936,
1.00319
],
[
3.44439,
9.14413,
-0.998725
],
[
-3.44654,
4.66821,
-4.14428
],
[
-5.76412,
4.58979,
-5.88592
],
[
-1.11201,
6.93071,
-2.7772
],
[
-3.45291,
6.9679,
-4.70045
],
[
1.13815,
9.1925,
-1.62145
],
[
-1.15297,
9.22582,
-3.46936
],
[
3.45474,
11.4256,
-0.311233
],
[
1.15612,
11.5095,
-2.18993
],
[
5.68835,
-4.57278,
-1.60245
],
[
3.39822,
-4.61856,
-3.38687
],
[
8.05258,
-2.24799,
-0.292816
],
[
5.75568,
-2.29472,
-2.18895
],
[
10.3691,
0.0302534,
0.922536
],
[
8.06261,
0.00363676,
-0.949649
],
[
12.5616,
2.30706,
2.16325
],
[
10.3286,
2.33499,
0.295517
],
[
3.43019,
-2.26534,
-2.79217
],
[
1.23956,
-2.2597,
-4.60652
],
[
5.71613,
-0.0287511,
-1.58811
],
[
3.45536,
0.0364683,
-3.48774
],
[
8.05568,
2.35379,
-0.365338
],
[
5.78606,
2.24892,
-2.16123
],
[
10.2872,
4.59072,
0.932415
],
[
8.07555,
4.61484,
-0.935708
],
[
1.1398,
0.0221241,
-4.01496
],
[
-1.12961,
-0.0390883,
-5.94503
],
[
3.44082,
2.32303,
-2.84273
],
[
1.12241,
2.30167,
-4.63785
],
[
5.73892,
4.54838,
-1.55986
],
[
3.47071,
4.6038,
-3.45259
],
[
8.10692,
6.88923,
-0.202914
],
[
5.66138,
6.85008,
-2.1261
],
[
-1.12585,
2.25944,
-5.31679
],
[
-3.4771,
2.3064,
-7.18287
],
[
1.14868,
4.66459,
-4.08797
],
[
-1.1897,
4.63353,
-5.88943
],
[
3.44768,
6.90611,
-2.82691
],
[
1.13716,
6.89715,
-4.65851
],
[
5.78874,
9.20609,
-1.57296
],
[
3.50074,
9.20562,
-3.45814
],
[
8.02434,
-6.88702,
-2.74594
],
[
5.78578,
-6.9616,
-4.65399
],
[
10.247,
-4.66254,
-1.5749
],
[
7.98146,
-4.621,
-3.44003
],
[
12.6369,
-2.28007,
-0.293113
],
[
10.3946,
-2.35118,
-2.16948
],
[
14.9937,
-0.0342336,
0.973491
],
[
12.6078,
-0.00941844,
-0.968095
],
[
5.66383,
-4.63464,
-4.10885
],
[
3.47676,
-4.58122,
-5.8584
],
[
8.07466,
-2.35055,
-2.79953
],
[
5.75479,
-2.37945,
-4.57226
],
[
10.3646,
-0.0307585,
-1.58699
],
[
8.01297,
-0.0437534,
-3.42144
],
[
12.6552,
2.27971,
-0.271602
],
[
10.3602,
2.28507,
-2.17939
],
[
3.54071,
-2.31332,
-5.30065
],
[
1.15983,
-2.33204,
-7.09647
],
[
5.70494,
-0.0346724,
-4.11978
],
[
3.51518,
0.0170734,
-5.99009
],
[
8.01637,
2.2574,
-2.84345
],
[
5.75197,
2.26288,
-4.68778
],
[
10.3485,
4.57762,
-1.54325
],
[
8.02991,
4.63838,
-3.42371
],
[
1.15899,
-0.0512213,
-6.47559
],
[
-1.11864,
0.0495395,
-8.38821
],
[
3.42748,
2.29527,
-5.31904
],
[
1.20375,
2.2257,
-7.0912
],
[
5.75064,
4.58765,
-4.05867
],
[
3.40123,
4.64906,
-5.90336
],
[
7.98674,
6.90792,
-2.77216
],
[
5.7098,
6.86345,
-4.63725
]
] |
[
true,
true,
true
] |
Si128
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 128
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_698"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4656461493521187737442616
|
465646149352118773744261684986455818443589075167601320309887158663022082783947700246563179824107614842683947561893190939514735046663518078675411631866048
| 2025-04-16T17:18:25
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -280.0098
|
[
[
-0.265591,
-0.465249,
0.43875
],
[
-0.743459,
1.45474,
1.43465
],
[
0.0421661,
1.63543,
0.0548854
],
[
1.48321,
-0.171154,
-1.11807
],
[
-0.476397,
1.37304,
0.261171
],
[
-0.0813579,
-1.50776,
0.682941
],
[
-0.056193,
-1.12275,
-0.169652
],
[
-0.000691821,
0.742602,
-0.367456
],
[
0.222983,
-0.371742,
-0.709909
],
[
-0.674662,
1.10313,
-0.223955
],
[
0.928551,
-0.579492,
-0.331852
],
[
0.583767,
-0.639666,
-1.09635
],
[
-0.358663,
0.290481,
-1.12213
],
[
0.667103,
-1.35081,
1.39082
],
[
0.993875,
-1.98487,
0.538595
],
[
1.78253,
-0.076732,
0.851442
],
[
-0.874459,
0.505378,
1.01268
],
[
-1.20178,
-0.924213,
0.748172
],
[
1.775,
0.16633,
1.05782
],
[
-0.799901,
-0.429438,
-0.671156
],
[
-0.312967,
0.254126,
0.271835
],
[
-0.243323,
-1.30955,
-1.19964
],
[
0.610687,
0.823404,
-1.01202
],
[
-0.555643,
0.788965,
0.99285
],
[
0.90489,
-1.34072,
-0.42721
],
[
-1.57615,
0.654207,
0.338917
],
[
-1.34026,
1.21177,
-0.0672717
],
[
0.225862,
1.29771,
-0.303241
],
[
1.03135,
-0.369595,
2.25268
],
[
0.338649,
-0.480319,
-0.527897
],
[
1.00228,
0.149547,
-0.974279
],
[
-0.484954,
-0.169863,
-0.928235
],
[
-1.681,
0.541546,
-1.8907
],
[
1.70764,
2.20988,
2.31471
],
[
0.0510444,
-0.974582,
-1.17675
],
[
-0.604729,
0.212613,
0.0601856
],
[
1.92876,
1.29378,
-2.90188
],
[
-0.0353597,
-0.953056,
0.648457
],
[
-0.24976,
-1.68899,
-0.0257237
],
[
0.0381272,
0.712165,
-0.243107
],
[
-1.47943,
1.21678,
0.469781
],
[
0.155194,
0.501863,
-0.0264351
],
[
0.114118,
-0.0379016,
-0.645273
],
[
-0.971921,
2.23786,
-0.0379088
],
[
1.80655,
-0.248574,
0.243778
],
[
-1.13427,
0.99079,
-0.433204
],
[
0.712851,
0.81129,
0.0188135
],
[
-0.662451,
-0.351985,
0.498108
],
[
-2.02773,
-0.57778,
-1.42123
],
[
-0.0293292,
1.46498,
-0.938125
],
[
0.527907,
-1.33848,
-0.458556
],
[
-0.531318,
-0.468996,
2.02628
],
[
1.17418,
-0.885717,
1.08882
],
[
-0.831123,
0.53519,
-0.290414
],
[
0.0333109,
0.272067,
0.808004
],
[
-0.566323,
-1.58382,
0.469078
],
[
-0.614187,
-0.0292796,
0.541529
],
[
2.07442,
-1.4874,
-0.342576
],
[
-0.253021,
-1.01736,
-0.268263
],
[
-0.939098,
1.26891,
-0.182807
],
[
-1.10977,
-0.663022,
-1.46889
],
[
1.38966,
0.481223,
1.42043
],
[
-0.539393,
-1.60094,
1.06598
]
] |
[
[
0.00897413,
-0.00704552,
0.0102407
],
[
-0.00704552,
0.0367719,
-0.0175957
],
[
0.0102407,
-0.0175957,
0.0490274
]
] | true
| null | null | null | null | null | 3.716839
| 1.58101
| null |
CO_2448689337389953860027349
|
2448689337389953860027349541993947996575693007757724621202742325892210974520809263245271405770426189868841776505364892120919308314259254510463753207468027
|
6705779917911054850786717417511525318822186397851479804527250444577387502656184939593825243831738415871300190636118988250299023934185900924064006147018233
|
[
[
10.8741,
-0.000049,
0.016555
],
[
0.000668,
10.9645,
-0.003831
],
[
0.019739,
-0.006934,
10.9429
]
] |
[
[
7.26197,
8.50058,
11.2855
],
[
0.552972,
-1.33396,
1.61518
],
[
2.85955,
1.43389,
1.62122
],
[
4.0283,
3.0182,
3.12141
],
[
3.18313,
-1.26032,
4.4421
],
[
4.40849,
0.494423,
5.73861
],
[
1.47568,
0.382874,
3.17073
],
[
1.48347,
2.82375,
6.01436
],
[
0.488134,
-1.24919,
7.20257
],
[
1.82322,
-0.0368874,
8.7152
],
[
2.95927,
1.62673,
7.3999
],
[
4.49241,
2.99217,
8.71637
],
[
3.21227,
-1.33753,
10.1209
],
[
4.42496,
0.22577,
11.3102
],
[
0.214252,
1.50366,
9.85328
],
[
1.52834,
2.92753,
11.0207
],
[
0.478628,
4.16867,
1.70536
],
[
1.76656,
5.67563,
3.12983
],
[
3.08295,
6.96932,
1.80593
],
[
4.61322,
8.29885,
3.23503
],
[
2.98319,
4.31397,
4.70352
],
[
4.66767,
5.66074,
5.98987
],
[
0.212621,
6.95309,
4.50108
],
[
1.86358,
8.18537,
5.69729
],
[
0.171907,
4.33967,
7.4108
],
[
1.76323,
5.64529,
8.53459
],
[
3.21818,
6.83334,
7.19749
],
[
4.35619,
8.33604,
8.5021
],
[
3.03583,
4.35637,
9.79387
],
[
4.51978,
5.71306,
11.3892
],
[
0.336872,
6.85115,
10.2157
],
[
1.88362,
8.2349,
11.3854
],
[
5.92188,
-1.36116,
1.87363
],
[
6.96734,
0.125695,
3.08025
],
[
8.67866,
1.57335,
2.11801
],
[
10.562,
2.43033,
3.44693
],
[
8.34268,
-0.98757,
4.82228
],
[
10.0865,
0.574307,
5.62743
],
[
5.72219,
1.91042,
4.32221
],
[
7.24575,
2.81562,
5.85548
],
[
5.78908,
-1.2917,
7.05571
],
[
7.02523,
0.0166707,
8.55341
],
[
8.44086,
1.36862,
7.24416
],
[
9.76375,
2.69089,
8.5682
],
[
8.49999,
-1.14846,
9.9089
],
[
9.99543,
0.0605142,
11.4325
],
[
5.81048,
1.48075,
9.99769
],
[
7.35128,
2.85111,
11.4305
],
[
5.99365,
4.26871,
1.94114
],
[
7.32237,
5.46754,
3.33823
],
[
8.36979,
7.17598,
1.9109
],
[
9.88448,
8.57009,
2.99647
],
[
8.70573,
4.12225,
4.48635
],
[
9.85195,
5.60322,
5.97304
],
[
5.98018,
6.92649,
4.5282
],
[
7.28437,
8.40079,
5.908
],
[
6.00019,
4.25678,
7.27851
],
[
6.96344,
5.90445,
8.70628
],
[
8.58996,
7.13312,
7.39491
],
[
10.1156,
8.27773,
8.73456
],
[
8.52954,
4.32865,
10.0511
],
[
9.68702,
5.59132,
11.481
],
[
5.76012,
7.35204,
9.97366
]
] |
[
true,
true,
true
] |
Si63
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 63
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_2335"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4628212137924694271485559
|
4628212137924694271485559546260418298364509931081993904199508693963902336279579191257757401207600114504118129095199038973614261566199340971759733006960492
| 2025-04-16T21:38:17
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -34.39688
|
[
[
1.34814,
-0.512908,
-1.71911
],
[
-0.607139,
-0.706008,
0.283833
],
[
-0.802629,
-1.47649,
0.880499
],
[
-0.966075,
-0.00353532,
0.0915113
],
[
-0.956462,
1.16545,
1.52575
],
[
0.965198,
1.27542,
-0.681673
],
[
0.657106,
2.22727,
-3.43484
],
[
0.361874,
-1.96918,
3.05401
]
] |
[
[
-0.0187039,
0.367734,
-0.0580071
],
[
0.367734,
-0.0258763,
-0.0462734
],
[
-0.0580071,
-0.0462734,
-0.0353365
]
] | true
| null | null | null | null | null | 4.14616
| 2.220851
| null |
CO_6026150683892389641166438
|
6026150683892389641166438524372325003618618738001446604385880590391979716189190262223392492864897461732430398566174465591239555603018130399167582624413868
|
5859264781179877019576845329876275211868744400953445610410030008603274838993375379430491947893500653984930427664497358029806856391183042991681682793705813
|
[
[
-3.50382,
3.45948,
3.27666
],
[
3.28551,
-3.4473,
3.42608
],
[
3.41408,
3.3562,
-3.38438
]
] |
[
[
2.7039,
0.659765,
-0.60882
],
[
4.15371,
-0.697009,
0.650177
],
[
0.831509,
0.750334,
0.626644
],
[
0.727847,
-0.719929,
2.60765
],
[
-0.649397,
2.4629,
0.501098
],
[
0.617362,
3.90012,
-0.642167
],
[
-0.764391,
0.53236,
4.14797
],
[
2.63165,
2.66098,
2.51175
]
] |
[
true,
true,
true
] |
Si8
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_182"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4629771261385610291793527
|
4629771261385610291793527795652519250300579613838674401616592796450578281014540134600825076638545566024107891915466307796899028047986762695081047243996405
| 2025-04-17T18:48:22
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -74.0016
|
[
[
-0.0683415,
0.163121,
-0.349676
],
[
0.110544,
0.0527648,
0.0699899
],
[
-0.0926844,
0.305793,
0.205559
],
[
0.0410713,
-0.48351,
-0.17596
],
[
-0.10737,
0.279996,
-0.130572
],
[
-0.0541518,
-0.0520436,
-0.11365
],
[
-0.104795,
0.250844,
0.214823
],
[
0.214941,
-0.304667,
0.177521
],
[
0.0654013,
0.0505625,
0.0103083
],
[
-0.424768,
0.0638532,
0.205012
],
[
0.275828,
0.153213,
0.0565809
],
[
0.176417,
-0.335916,
0.0263404
],
[
0.0623681,
0.0159291,
-0.11685
],
[
-0.344241,
-0.0558209,
-0.190956
],
[
0.136212,
-0.0480604,
0.139504
],
[
0.113576,
-0.0560758,
-0.0279886
]
] |
[
[
0.000246173,
-0.179262,
0.477556
],
[
-0.179262,
-0.101248,
2.28562
],
[
0.477556,
2.28562,
1.11823
]
] | true
| null | null | null | null | null | 0.516169
| 0.298342
| null |
CO_6672549345308299838155936
|
6672549345308299838155936000332260311035136371342557778872591048014548704037595938036069893963724595678162174540465375380581689481507838021263944401661419
|
4895264370338186856341797943053728824625610410882190785211866906939843695299495205546844006064067057469656420586729533111992400696548145407749575054646135
|
[
[
5.492029,
5.491863,
0.019311
],
[
0.027919,
5.483259,
5.483494
],
[
5.510733,
0.000598,
5.510803
]
] |
[
[
0.03079456,
-0.01400795,
0.04146114
],
[
1.405151,
1.36866351,
1.37446662
],
[
2.78769439,
-0.02038264,
2.7328746
],
[
4.13828752,
1.36527696,
4.16914292
],
[
0.04444736,
2.74438002,
2.73740229
],
[
1.41800327,
4.11119512,
4.13439895
],
[
2.74869801,
2.69380874,
5.49867098
],
[
4.13734212,
4.09992266,
6.83188461
],
[
2.70086404,
2.78573124,
-0.02813215
],
[
4.14014426,
4.09499368,
1.35766786
],
[
5.45304539,
2.72940697,
2.76890817
],
[
6.82377118,
4.17325926,
4.10056937
],
[
2.79671773,
5.4873808,
2.77742081
],
[
4.16541226,
6.9051909,
4.14372886
],
[
5.48978385,
5.51962094,
5.50644169
],
[
6.87830785,
6.83608745,
6.9247421
]
] |
[
true,
true,
true
] |
Si16
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_869"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4639757103490098164804042
|
4639757103490098164804042844531637103796455322142753283049564453703087560170797578215205767890698648706178091105116089840144327940025704069986588705336883
| 2025-04-17T18:26:41
|
DS_yg0yzoiwoux8_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -271.6272
|
[
[
0.350211,
0.340542,
0.097114
],
[
-0.186961,
-0.163758,
-0.0816588
],
[
0.265294,
0.124804,
0.0590746
],
[
-0.146707,
-0.227619,
-0.101957
],
[
0.030067,
0.378752,
0.0935427
],
[
-0.0369435,
0.0698603,
-0.0854465
],
[
0.0304753,
-0.204537,
0.0501118
],
[
0.234843,
0.0743605,
-0.154917
],
[
0.0526376,
0.0405933,
-0.0269233
],
[
-0.0950899,
-0.105219,
0.000686571
],
[
0.335168,
0.11397,
0.0492573
],
[
-0.312185,
0.0170049,
-0.0604965
],
[
-0.284351,
0.0886946,
0.0847887
],
[
0.285549,
0.434119,
-0.0376357
],
[
-0.076058,
-0.493201,
0.0546268
],
[
0.0820191,
0.290923,
-0.0441686
],
[
0.628829,
-0.0559675,
0.0428472
],
[
-0.453379,
0.22355,
-0.119869
],
[
-0.418078,
-0.0797773,
0.000577644
],
[
0.555988,
0.157939,
-0.0307527
],
[
-0.217373,
-0.112651,
0.175412
],
[
-0.145468,
-0.143462,
-0.0508311
],
[
-0.239532,
-0.0536159,
-0.0932025
],
[
0.619169,
0.318299,
-0.119221
],
[
-0.224072,
0.144318,
0.0267453
],
[
0.373535,
0.647933,
-0.0706573
],
[
-0.321556,
-0.425806,
0.221069
],
[
-0.557743,
-0.301477,
0.114876
],
[
-0.509905,
-0.313551,
0.000842303
],
[
0.563199,
-0.0120222,
-0.0158498
],
[
0.0507373,
0.121796,
0.144517
],
[
-0.392889,
0.184044,
-0.0277127
],
[
0.250531,
0.065719,
0.00169218
],
[
-0.107404,
-0.175155,
-0.0329461
],
[
-0.18538,
-0.0296725,
-0.0486888
],
[
0.318589,
-0.0959414,
-0.0229443
],
[
-0.510007,
-0.180031,
0.00985187
],
[
0.321696,
0.271383,
-0.0130839
],
[
0.246184,
-0.147782,
0.152238
],
[
-0.0505477,
-0.207414,
-0.210883
],
[
-0.402293,
0.107301,
0.0404633
],
[
0.0224655,
-0.22188,
0.0885911
],
[
0.208501,
0.183495,
-0.0737694
],
[
-0.0739068,
-0.372542,
-0.0534376
],
[
-0.0205165,
-0.646071,
0.132462
],
[
-0.164261,
0.279521,
-0.0261522
],
[
0.377372,
0.0702388,
0.111268
],
[
-0.159388,
-0.339886,
-0.122689
],
[
1.10574,
0.384647,
-0.0496011
],
[
-0.628267,
-0.122337,
-0.13273
],
[
0.366484,
-0.151858,
0.0435033
],
[
-0.258811,
0.266829,
-0.110169
],
[
-0.0800773,
0.112857,
0.0150442
],
[
-0.0659112,
0.138058,
0.043233
],
[
-0.310459,
0.0327452,
-0.0366224
],
[
0.378218,
-0.378111,
0.00836562
],
[
-0.429505,
0.159321,
0.107815
],
[
0.233534,
0.0132063,
-0.0121224
],
[
0.22878,
-0.182563,
0.0864287
],
[
-0.450793,
0.0870861,
0.0100936
]
] |
[
[
-0.19812,
-0.0755275,
-0.152512
],
[
-0.0755275,
0.0466357,
0.196327
],
[
-0.152512,
0.196327,
-0.406816
]
] | true
| null | null | null | null | null | 1.171783
| 0.39129
| null |
CO_4476159671296783208927624
|
4476159671296783208927624672770855495097723274564298289655971540638807886980131138642256479040665125085545192559802061271165225793404851841163728369555915
|
7585701383815257737554488838909927244554249126080665028907509413313352957018942595398503556765777977589750068682678211894616781693552946075361009889960935
|
[
[
20.31690006012506,
0,
0
],
[
0,
19.54989644905522,
0
],
[
0,
0,
15.000007948190452
]
] |
[
[
20.281766044851086,
19.527119172397814,
7.256680652215144
],
[
2.247041019889808,
0.005867520737364118,
7.723140424075569
],
[
3.3669796603541116,
1.9499998142507553,
7.25939905344319
],
[
5.647840192084003,
1.976450386439032,
7.719780008805622
],
[
0.00018894717055916308,
3.8989106426582874,
7.245989899403506
],
[
2.258020272682299,
3.910700539763178,
7.733879937447349
],
[
3.3819491523184113,
5.883499979261407,
7.27770051701735
],
[
5.634049080323191,
5.876970127582082,
7.761090361697875
],
[
20.31539660952061,
7.798810718349503,
7.287649702976793
],
[
2.2531990722980315,
7.823430737842363,
7.746580031674934
],
[
3.369939832692872,
9.755220514569228,
7.262070725801095
],
[
5.651970617866227,
9.770190006533529,
7.744259841688068
],
[
20.311203201348203,
11.720500669355204,
7.267639588107576
],
[
2.2369008550697993,
11.699600674263353,
7.704509826720433
],
[
3.385630574609306,
13.704200125735687,
7.271900042050184
],
[
5.641769502346038,
13.672899909503057,
7.716450068885769
],
[
20.29411059332762,
15.636000060912584,
7.262420176482131
],
[
2.2837008343582976,
15.642899680173002,
7.746689742935259
],
[
3.411989720747312,
17.610099782014657,
7.273620883485277
],
[
5.636570407620652,
17.606200968893123,
7.718000248360355
],
[
6.798120091098098,
0.02483741032350289,
7.239169516053322
],
[
9.045049368037574,
0.016078794707582975,
7.752790908023314
],
[
10.180999757439263,
1.949469543159186,
7.291390044277862
],
[
12.401500810780531,
1.9442602899837695,
7.748829112511591
],
[
6.779769866963793,
3.9189004406274446,
7.267290137426541
],
[
9.022270059690163,
3.876570179352174,
7.711840164262126
],
[
10.18059951450808,
5.888079408534959,
7.244610381889425
],
[
12.438900160411208,
5.873219627830983,
7.734719025419833
],
[
6.7927198590621165,
7.84047052192279,
7.272560341302138
],
[
9.00589057486169,
7.819950452862063,
7.740239127166171
],
[
10.159500413795639,
9.761220095156983,
7.255469764971561
],
[
12.4293004251328,
9.76673003845329,
7.738790532191882
],
[
6.7584594704907275,
11.720299532044608,
7.282070682220282
],
[
9.041839297828075,
11.73899920685995,
7.686009257525683
],
[
10.178399194231567,
13.691900274439288,
7.278610714140044
],
[
12.417299232267283,
13.695500429129941,
7.714410252119732
],
[
6.801880749299228,
15.650199542364604,
7.300229927494022
],
[
9.02696935867407,
15.622200822391747,
7.749580837813814
],
[
10.141800330463258,
17.60339926837483,
7.269911017534299
],
[
12.420700281337348,
17.605999831582526,
7.768910336531017
],
[
13.57219919435505,
19.54615204437414,
7.286359579822975
],
[
15.809199602235143,
0.016479037638767437,
7.728051018820101
],
[
16.939400308919815,
1.9382099171458647,
7.299689497952423
],
[
19.19989924340945,
1.9723991965670433,
7.745300066971146
],
[
13.541900601295385,
3.9398999885295893,
7.24121949126939
],
[
15.795800606645491,
3.8691098136500965,
7.72774017024918
],
[
16.88369949571498,
5.844560608606169,
7.257690402148133
],
[
19.16799967862505,
5.867979899305476,
7.727010793537022
],
[
13.484899506486698,
7.804210950385484,
7.300550934514972
],
[
15.813900932909057,
7.8273295509639,
7.730810053848265
],
[
16.922699817070395,
9.77823956233735,
7.256950866985944
],
[
19.20150021513419,
9.746169335592443,
7.737429299887855
],
[
13.551801026694685,
11.722000056579642,
7.282769583582351
],
[
15.811399922511656,
11.725000862718522,
7.693770313348652
],
[
16.938500270247154,
13.689200158421297,
7.27745061914661
],
[
19.16299968952025,
13.704100572925393,
7.723179026185683
],
[
13.56880017697499,
15.642700574552414,
7.244819645960043
],
[
15.797399546680223,
15.646099591932472,
7.714369618319613
],
[
16.918199623707075,
17.613699936705313,
7.2722596511812485
],
[
19.19749981751235,
17.576300587074634,
7.7257308288332345
]
] |
[
true,
true,
true
] |
Si60
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 60
| 1
| 0
|
[
0,
0,
0
] |
[
"Silicene_Fan_2021_84"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4637513778512843264760831
|
4637513778512843264760831429536606809691598169593722365141251739759991254449089378271589730027275546534625048498329319960301433478741874745721020098259962
| 2025-04-16T18:08:14
|
DS_yg0yzoiwoux8_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -264.669
|
[
[
-1.93617,
-1.19837,
0.510149
],
[
2.64114,
1.15267,
-0.486517
],
[
-2.54843,
-1.3769,
0.175588
],
[
2.45831,
0.274757,
-0.28048
],
[
0.27356,
0.826268,
-0.161957
],
[
-0.976932,
0.339621,
0.193412
],
[
0.697884,
0.716093,
0.0286703
],
[
-0.617317,
-0.210451,
-0.146977
],
[
-0.300389,
-2.18883,
-0.161659
],
[
0.000202134,
-1.43238,
-0.169069
],
[
1.52846,
0.610747,
-0.00210089
],
[
-1.8436,
1.02775,
0.847432
],
[
0.672475,
-0.844982,
-0.209385
],
[
-0.273338,
-0.320518,
-0.35034
],
[
-0.136613,
0.83294,
-0.297086
],
[
-0.432379,
0.147874,
0.0501785
],
[
0.056253,
0.505894,
-0.470393
],
[
-0.314383,
0.590157,
-0.269452
],
[
0.263875,
-1.08047,
0.494285
],
[
-1.54752,
2.73626,
-0.352023
],
[
-0.056047,
-0.789625,
-0.301514
],
[
-0.567965,
1.22551,
-0.635729
],
[
0.146344,
0.306342,
0.363467
],
[
-0.80057,
0.745372,
-0.364377
],
[
0.178657,
-0.93472,
0.0115356
],
[
-0.815141,
0.587368,
0.776667
],
[
-1.1894,
-0.211501,
-0.227578
],
[
3.2229,
-0.603856,
0.728316
],
[
1.06898,
-0.787331,
-0.44814
],
[
0.121366,
0.0622032,
-0.503713
],
[
0.274741,
-0.160967,
-0.0791552
],
[
-0.415869,
0.138754,
-0.0824726
],
[
0.700778,
0.457204,
-0.0545937
],
[
-1.19499,
-1.10351,
0.279016
],
[
0.742512,
0.520494,
-0.147584
],
[
1.71128,
-0.912554,
0.232832
],
[
0.479086,
-1.97895,
0.615221
],
[
-0.403704,
1.4691,
0.0618509
],
[
0.429893,
-1.45195,
0.118158
],
[
0.0723442,
0.00397044,
0.13197
],
[
0.135664,
-0.791942,
-0.0702959
],
[
0.245238,
-0.635085,
0.965743
],
[
0.726484,
1.56545,
0.887519
],
[
-1.57906,
-0.0146562,
-0.484966
],
[
-0.622357,
0.672847,
0.106717
],
[
-0.277328,
-0.907004,
-0.682076
],
[
-1.07483,
0.394129,
-0.0214099
],
[
1.0616,
1.11648,
0.343843
],
[
-0.652995,
-0.773564,
-0.349105
],
[
-0.0625896,
-2.14337,
0.118152
],
[
0.752529,
0.383501,
0.0379224
],
[
-0.529145,
1.56237,
0.27972
],
[
-1.15005,
1.34277,
0.10042
],
[
-1.20666,
-1.17347,
-0.308184
],
[
0.909212,
0.387066,
0.268125
],
[
0.860467,
0.902805,
0.20043
],
[
-0.180688,
0.158421,
0.00676815
],
[
0.370321,
1.64127,
-0.515612
],
[
0.31032,
-0.820698,
-0.611985
],
[
0.593565,
-0.556805,
0.311824
]
] |
[
[
-0.0217027,
-0.00618425,
0.0210969
],
[
-0.00618425,
-0.00713518,
-0.0114473
],
[
0.0210969,
-0.0114473,
-0.0254285
]
] | true
| null | null | null | null | null | 3.358894
| 1.344178
| null |
CO_1215167605975913026611353
|
12151676059759130266113532862656519591148606703239462403169025583773861346180849805267108944524826964860694158894534570316549988189186241808151660405137362
|
10049267211008837849625151713123350114007733272586395465853935699601274819577610075883167714973497844424887092129272320352527108280560555521941301862210350
|
[
[
19.91459996677799,
0,
0
],
[
0,
19.162803903432152,
0
],
[
0,
0,
14.999995328576649
]
] |
[
[
0.0876999153336969,
0.05620099256624416,
7.613550713298891
],
[
2.142830871025278,
18.922500400013032,
7.148909241254018
],
[
3.4882990825207365,
1.8209492003022492,
7.09007952149216
],
[
5.588699906856797,
1.938759990785714,
6.879239668723888
],
[
0.12480081507180431,
3.672580824773313,
7.369570974725906
],
[
2.4118791080364455,
3.696990149952593,
7.547770798148629
],
[
3.2770609377531286,
5.714799153846435,
7.135349390136639
],
[
5.602630169533558,
5.728830980983027,
7.271039508470278
],
[
0.029836053670226785,
7.762569673390296,
7.783059805296113
],
[
2.2447000242353377,
7.7340101455779395,
7.768159701600971
],
[
3.1207193792539414,
9.694610478147219,
8.068649109039686
],
[
5.4925900559571295,
9.4287704831907,
7.868690593693263
],
[
19.611099471824296,
11.56839908654132,
8.717460801577325
],
[
2.0475295528842623,
11.592800445880613,
8.691880497919998
],
[
3.50514085971264,
13.2933001712038,
8.938819546048048
],
[
5.693440745382066,
13.385600359129821,
8.164840609799217
],
[
19.7341000070591,
15.294699544725017,
8.487329675821234
],
[
2.21585970056345,
15.114100012006295,
8.30212987051019
],
[
3.3133094926126576,
17.137200325111312,
7.833260528892367
],
[
5.643560646845277,
17.03659973191914,
7.5917800726152125
],
[
6.57557985697046,
0.0685580018456299,
7.762549758790328
],
[
8.801769260536679,
19.04582952614729,
7.333649019305831
],
[
10.029799084568051,
1.6741606754071252,
6.5211891015411965
],
[
12.287899643121033,
1.927309095804817,
6.988220325582083
],
[
6.788419135575397,
3.9386597949294333,
6.5094394875607975
],
[
9.047939605106011,
3.659100632055801,
5.909360812601863
],
[
9.831320223999157,
5.885120761522301,
6.112579347962849
],
[
11.804799328366952,
5.894169955747205,
6.996180191188805
],
[
6.518769477645233,
7.753480649965458,
6.943229261337139
],
[
8.757029120251314,
7.481070828479899,
7.480210517761335
],
[
9.991130905812557,
9.429790110709,
7.325780760858958
],
[
12.243400469495267,
9.569899278775265,
7.851480396401973
],
[
6.583659210176982,
11.355500064136486,
7.813069115986051
],
[
8.857340951743971,
11.32959913541969,
7.657599816965409
],
[
9.844840245916602,
13.224999067697741,
7.487110926649822
],
[
12.044800129866577,
13.309898990276107,
7.4426495907639945
],
[
6.881049905860868,
15.364299080148909,
8.021359899958576
],
[
9.102569335734875,
15.262300482039066,
7.699800845755007
],
[
10.087400073511958,
17.37880026898827,
7.881870075951277
],
[
12.163899394967894,
17.400899500571402,
6.988809797741101
],
[
13.515600876252952,
0.09719917951785002,
7.093779654165988
],
[
15.491400031516877,
19.10589992548708,
5.90454944524989
],
[
16.515199658508948,
1.7951597933452714,
6.8106099743183774
],
[
18.77389964652093,
1.8881191545301945,
7.629510273712269
],
[
13.334899779074401,
3.968800541979152,
6.834939641097789
],
[
15.572800958881082,
3.950939137268948,
7.51035923065104
],
[
16.721600546944625,
5.905740338327903,
7.119660668282812
],
[
18.88150022160143,
5.633300644942392,
7.474949080450112
],
[
13.356100862199032,
7.7310209641229255,
7.288940742380415
],
[
15.609700721159523,
8.019440132521778,
7.474409394791012
],
[
16.642900039335917,
9.934179132827566,
7.157659716479421
],
[
18.880699654682765,
9.640279466517855,
7.621689810305315
],
[
13.574100013655363,
11.371399880749957,
7.5457494662519995
],
[
15.684499958634742,
11.55310069084684,
8.460679958145692
],
[
16.27319943117266,
13.653800234182405,
8.465519205937618
],
[
18.464900730516412,
13.392600341018145,
8.016550524066599
],
[
13.009100906537906,
15.35679924180142,
7.593110367892993
],
[
15.2406991154551,
15.413300944827162,
7.666639053890328
],
[
16.287000248949635,
17.612300945058738,
7.69041907771066
],
[
18.62559960348833,
17.31239901831904,
7.642530439170549
]
] |
[
true,
true,
true
] |
Si60
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 60
| 1
| 0
|
[
0,
0,
0
] |
[
"Silicene_Fan_2021_789"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4640814644838357471929386
|
4640814644838357471929386571629858728154273199807563221332078688170347702392343168724065807997283145504265113864198746093238360762661336194614764083337436
| 2025-04-16T20:58:52
|
DS_yg0yzoiwoux8_0
| 1
|
VASP
|
DFT-PBE
| -945.465
|
[
[
0.0795778,
0.169424,
-0.0701525
],
[
-0.0134749,
-0.0595264,
-0.215626
],
[
-1.09189,
0.0449892,
-0.320705
],
[
-0.0805121,
0.558478,
-0.253984
],
[
-0.0764556,
0.368558,
0.0744752
],
[
0.065031,
0.301904,
0.348096
],
[
-0.299461,
-0.536153,
-0.288366
],
[
-0.646974,
-0.00461769,
0.1459
],
[
0.268579,
0.183677,
-0.622931
],
[
-0.36786,
0.0768444,
-0.287464
],
[
-0.422751,
-0.206542,
-0.232374
],
[
0.218697,
-0.227138,
-0.30065
],
[
0.0497764,
0.154945,
0.761464
],
[
-0.129829,
-0.159144,
0.0421299
],
[
0.0850678,
-0.693605,
-0.238413
],
[
-0.0118576,
0.0896743,
-0.316289
],
[
-0.516735,
-0.358235,
-0.536326
],
[
0.0420426,
0.0147523,
-0.248848
],
[
-0.3031,
0.0474144,
0.239367
],
[
-0.247337,
-0.71285,
0.257173
],
[
0.0278542,
-0.41069,
-0.114283
],
[
1.01873,
0.16239,
0.308442
],
[
0.268517,
0.22931,
-0.322511
],
[
0.262066,
0.469345,
-0.0342144
],
[
0.0244203,
0.212832,
0.101252
],
[
-0.144527,
0.0109276,
0.166472
],
[
0.603977,
-0.12632,
0.197138
],
[
-0.336137,
0.0962626,
0.150458
],
[
-0.310255,
0.367404,
0.105874
],
[
-0.0107102,
-0.253077,
0.260494
],
[
-0.82175,
-0.0408567,
-0.0441295
],
[
0.0930827,
0.230369,
0.0764392
],
[
0.0591256,
0.145735,
-0.167685
],
[
-0.128241,
0.0110364,
0.767812
],
[
-0.0881892,
-1.0109,
0.538338
],
[
-0.194547,
-0.154743,
-0.0512741
],
[
0.0118344,
0.157571,
-0.479564
],
[
0.546322,
0.1063,
-0.137069
],
[
0.226449,
-0.071929,
-0.128544
],
[
0.129825,
-0.705114,
-0.182066
],
[
-0.191657,
-0.121269,
0.0909566
],
[
-0.283862,
-0.247982,
0.0704442
],
[
-0.0767606,
0.074976,
0.0954084
],
[
-0.527314,
-0.205288,
-0.381283
],
[
-0.267437,
0.240778,
-0.290065
],
[
-0.222673,
0.181352,
-0.00502562
],
[
0.250326,
-0.214106,
-0.142759
],
[
0.112447,
-0.667775,
0.0400434
],
[
-0.169265,
-0.391079,
0.374808
],
[
-0.43507,
0.0404509,
-0.15589
],
[
-0.369671,
-0.281185,
-1.11474
],
[
0.0172816,
0.73746,
-0.290457
],
[
1.23985,
-0.236182,
0.114883
],
[
-0.467705,
-0.257668,
0.31627
],
[
-0.614697,
0.236004,
-0.0773882
],
[
-0.030057,
-0.0210594,
0.209594
],
[
0.429802,
0.200641,
-0.648373
],
[
0.785984,
-0.229822,
-0.118472
],
[
0.42656,
-0.168444,
0.0656831
],
[
0.548332,
-0.0428575,
-0.146493
],
[
0.367382,
-0.214294,
0.504496
],
[
-0.348642,
0.363647,
0.179937
],
[
0.295692,
0.104075,
-0.0425643
],
[
0.105979,
-0.139361,
0.464913
],
[
0.508555,
-0.304799,
-0.129163
],
[
0.752461,
0.0578729,
0.213133
],
[
-0.0854046,
-0.121975,
0.0661547
],
[
0.078167,
0.0135734,
-0.208779
],
[
0.0653532,
0.255156,
0.300999
],
[
0.261219,
0.057727,
-0.335522
],
[
-0.501072,
0.0353463,
-0.16039
],
[
-0.105128,
-0.360833,
0.0531943
],
[
0.285637,
-0.211724,
-0.305847
],
[
-0.0403025,
0.0781067,
-0.102429
],
[
0.33641,
0.124069,
0.155286
],
[
0.283519,
0.482142,
0.254181
],
[
0.328331,
-0.623678,
0.274359
],
[
0.448869,
-0.186864,
0.0795348
],
[
-0.118804,
0.378816,
-0.0154916
],
[
0.137776,
0.168013,
-0.552808
],
[
-0.458032,
-0.00415875,
0.235381
],
[
0.272948,
-0.0207905,
1.06507
],
[
-0.134209,
-0.248248,
0.679418
],
[
-0.259675,
0.0100082,
0.0534108
],
[
0.690326,
-0.271217,
-0.207003
],
[
0.0142429,
0.120655,
-0.332211
],
[
0.428306,
0.218049,
0.128231
],
[
0.157737,
-0.454406,
-0.420311
],
[
-0.436601,
0.266556,
-0.522782
],
[
0.205279,
0.127544,
0.0585415
],
[
-0.242933,
-0.263362,
-0.0722266
],
[
-0.534108,
-0.0687976,
-0.461354
],
[
-0.155062,
0.198897,
0.143976
],
[
-0.144633,
0.342931,
-0.209332
],
[
-0.355743,
0.199839,
0.0804029
],
[
0.0152906,
-0.177275,
-0.116543
],
[
0.152471,
0.234761,
-0.426066
],
[
0.056203,
-0.13911,
-0.170327
],
[
0.0945782,
1.23428,
0.0288457
],
[
0.0684252,
0.0436371,
-0.210147
],
[
0.0374009,
-0.0824657,
-0.72142
],
[
0.0606079,
0.237737,
0.157915
],
[
0.235899,
-0.00470015,
-0.171948
],
[
0.343731,
0.443734,
-0.0820351
],
[
0.16961,
0.0545528,
-0.011766
],
[
0.525398,
0.0576554,
0.225518
],
[
-0.442374,
-0.443633,
-0.100717
],
[
0.0711971,
-0.434315,
0.250735
],
[
-0.275412,
0.225692,
0.551445
],
[
-0.361738,
0.274007,
-0.208355
],
[
0.290464,
0.0110171,
-0.356566
],
[
0.111471,
-0.522627,
-0.274913
],
[
0.615633,
-0.287913,
0.345125
],
[
0.0115134,
-0.0649331,
0.0699398
],
[
0.225614,
-0.692379,
0.355301
],
[
0.256834,
-0.744182,
0.0516769
],
[
0.263495,
0.943394,
0.257933
],
[
-0.095709,
-0.0636048,
-0.39321
],
[
-0.608704,
-0.115267,
0.0905006
],
[
0.00453188,
0.412609,
-0.10794
],
[
-0.257972,
0.297785,
0.18635
],
[
-0.068264,
-0.0334985,
-0.239354
],
[
0.33924,
0.136445,
-0.260197
],
[
0.590893,
0.813429,
0.30179
],
[
-0.100799,
-0.0144715,
-0.423144
],
[
-0.0738777,
-0.628429,
0.284453
],
[
-0.00776818,
-0.394327,
0.0325406
],
[
0.359175,
-0.0883418,
-0.00800957
],
[
0.0655823,
-0.388415,
0.0199073
],
[
0.615928,
-0.306167,
-0.0916123
],
[
-0.13292,
0.0391452,
0.0545981
],
[
-0.0213768,
0.324559,
0.138783
],
[
-0.221782,
0.691322,
-0.0229489
],
[
0.164587,
0.0284454,
-0.256711
],
[
0.187193,
-0.253987,
-0.378267
],
[
0.13612,
0.754395,
0.182429
],
[
0.250037,
0.0732174,
-0.358319
],
[
0.273344,
1.00941,
-0.27694
],
[
-0.210252,
0.168824,
0.123002
],
[
0.622014,
0.00661566,
-0.186777
],
[
0.02676,
-0.199033,
-0.424544
],
[
0.360279,
0.727966,
0.178784
],
[
-0.00675118,
0.27972,
0.222687
],
[
-0.344145,
0.358461,
-0.0817337
],
[
-0.131572,
0.125953,
-0.150825
],
[
0.147888,
0.121621,
0.0822455
],
[
-0.064804,
-0.153477,
-0.0397241
],
[
-0.735348,
-0.228211,
0.437739
],
[
0.870088,
-0.162812,
0.523598
],
[
-0.588814,
0.0201944,
0.108023
],
[
-0.00291062,
-0.0578315,
0.205743
],
[
0.12717,
0.202109,
-0.0122635
],
[
-0.579468,
-0.253923,
0.254771
],
[
0.256875,
-0.374384,
-0.0560757
],
[
0.238546,
-0.442084,
0.0127368
],
[
0.0859539,
-0.14918,
-0.102839
],
[
-0.100362,
-0.138117,
0.0305956
],
[
0.642708,
0.261674,
0.155352
],
[
0.505502,
-0.307704,
-0.125291
],
[
0.155983,
-0.0147033,
-0.129287
],
[
-0.160676,
0.239132,
-0.159731
],
[
0.551258,
-0.0295764,
-0.0940962
],
[
0.249717,
-0.0644187,
-0.203519
],
[
-0.112077,
-0.049997,
0.231365
],
[
-0.359285,
0.0146826,
0.0599239
],
[
0.320084,
0.333915,
0.515692
],
[
0.0514013,
0.00548236,
0.139585
],
[
0.222595,
0.196526,
-0.433714
],
[
-0.0968327,
-0.307566,
-0.20578
],
[
-0.132243,
-0.103717,
0.504415
],
[
-0.208136,
0.161713,
-0.128535
],
[
0.332843,
0.802485,
-0.317474
],
[
0.236921,
0.14848,
0.347653
],
[
0.621823,
-0.182388,
-0.1025
],
[
-0.269459,
-0.298583,
0.0074053
],
[
0.0879544,
0.165552,
-0.190203
],
[
0.133978,
-0.140801,
-0.185704
],
[
-0.085535,
-0.207425,
0.562577
],
[
-0.763126,
-0.432958,
0.226334
],
[
-0.0680122,
-0.0540452,
-0.0990585
],
[
-0.419698,
0.936442,
0.0227017
],
[
0.1379,
-0.172179,
0.95944
],
[
-0.728338,
0.159536,
0.710041
],
[
-0.378689,
0.0549167,
-0.25977
],
[
-0.179125,
0.22759,
-0.247307
],
[
-0.143427,
0.731643,
0.26473
],
[
-0.0558023,
-0.204935,
-0.128716
],
[
-0.627395,
0.155043,
0.886052
],
[
-0.158444,
0.160559,
-0.5617
],
[
0.00589449,
0.436951,
-0.586099
],
[
-0.0010149,
0.26077,
0.501908
],
[
-0.31884,
-0.647681,
-0.0116393
],
[
-0.11896,
0.0877976,
0.447254
],
[
0.300633,
0.122012,
-0.0647604
],
[
-0.193709,
0.187154,
-0.12638
],
[
-0.39264,
0.0937375,
0.0194351
],
[
-0.0389077,
-0.0437545,
0.0459374
],
[
0.227256,
0.261547,
0.153483
],
[
-0.112966,
0.541555,
-0.159231
],
[
0.109445,
0.55235,
0.183627
],
[
0.387683,
0.0916406,
0.022638
],
[
-0.0409201,
-0.126028,
-0.0539913
],
[
0.0890644,
-0.0816621,
0.028823
],
[
0.113735,
-0.967792,
-0.168777
],
[
0.0166762,
-0.207123,
0.042621
],
[
-0.039783,
-0.180183,
0.355155
],
[
0.0533604,
-0.424387,
-0.198473
],
[
-0.176821,
0.120147,
0.137134
],
[
0.457751,
-0.530947,
-0.0193813
],
[
0.437365,
0.25114,
-0.412648
],
[
-0.163222,
0.473168,
-0.965063
],
[
0.011447,
0.526704,
-0.633901
],
[
-0.431577,
-0.0947618,
-0.288395
],
[
-0.204427,
0.324312,
0.108849
],
[
-0.111022,
0.0094799,
-0.438908
],
[
-0.0885773,
0.196742,
-0.143109
],
[
0.592242,
-0.303781,
0.206168
],
[
-0.191851,
0.0338785,
-0.136612
],
[
-0.135933,
-0.0729797,
-0.059887
],
[
0.105905,
0.348001,
0.163119
],
[
-0.115915,
0.0443419,
-0.00748531
],
[
0.206755,
-0.562878,
-0.386488
],
[
0.0712976,
0.0462053,
0.464174
],
[
0.019966,
0.099927,
-0.26381
],
[
-0.175436,
-0.00248897,
0.173178
],
[
-0.399872,
-0.0346444,
0.148995
],
[
0.119928,
0.298755,
0.302793
],
[
0.338206,
0.457092,
0.133338
],
[
0.0164443,
-0.324666,
0.376908
],
[
-0.354654,
-0.0196541,
0.031003
],
[
-0.404204,
0.153064,
0.207026
],
[
-0.474732,
-0.324965,
-0.661434
],
[
-0.247358,
-0.123407,
-0.352038
],
[
-0.0147053,
-0.201126,
0.249416
],
[
0.0319567,
-0.345243,
0.528929
],
[
-0.188401,
-0.433136,
0.628393
],
[
-0.0279717,
-0.418611,
0.0940626
],
[
-0.133396,
0.0597404,
0.0505837
],
[
-0.413306,
0.0234016,
-0.0305121
],
[
-0.11998,
-0.704271,
-0.0748269
],
[
-0.202189,
-0.122302,
0.0243227
],
[
-0.109205,
0.00555777,
0.352606
],
[
-0.156941,
0.488849,
0.640798
],
[
0.392336,
0.150993,
0.19087
],
[
-0.952534,
-0.0231146,
-0.258902
],
[
-0.610437,
0.100738,
0.130392
],
[
0.521304,
-0.826477,
0.0609595
],
[
-0.303683,
-0.377073,
-0.256798
],
[
-0.215122,
0.0115812,
0.586453
],
[
0.45864,
-0.0463206,
0.0364369
]
] |
[
[
0.429999,
0.481298,
0.424307
],
[
0.481298,
0.430427,
0.475205
],
[
0.424307,
0.475205,
0.523033
]
] | true
| null | null | null | null | null | 1.267363
| 0.516805
| null |
CO_9558271721359758861340487
|
9558271721359758861340487963060219484344208634476719691237767253906910360354263327088415720417301397137609452655009811728632836993697979929439621381622666
|
12621686722782581258379621641774280076493018800293382243354919455396882931756853729702051780516879952186429919163533716692143458924509645744029640323277113
|
[
[
0,
16.42598265,
16.42598265
],
[
16.42598265,
0,
16.42598265
],
[
16.42598265,
16.42598265,
0
]
] |
[
[
3.31363582,
3.21732798,
3.27710049
],
[
3.35038468,
6.60924987,
6.66172103
],
[
3.45086456,
9.8886886,
9.97783159
],
[
3.1124223,
12.93462805,
13.31963058
],
[
3.33362394,
16.27931012,
16.31578467
],
[
6.55846665,
3.21555743,
6.48146213
],
[
6.52784763,
6.79715047,
9.97240149
],
[
6.73554482,
9.8541078,
12.98366585
],
[
6.34421615,
13.02341771,
16.71762679
],
[
6.74717458,
16.43752157,
19.78943404
],
[
10.00883432,
3.38059979,
9.91261239
],
[
9.68269183,
6.57570522,
13.19484814
],
[
9.86448919,
9.55103988,
16.06770421
],
[
9.87728831,
13.2715923,
19.76252992
],
[
9.86032307,
16.70202129,
23.12409085
],
[
13.21806856,
3.20988389,
13.34001851
],
[
13.32758437,
6.60862749,
16.58801019
],
[
13.08163238,
9.9564333,
19.81408418
],
[
13.14127216,
13.29550787,
22.95724409
],
[
13.28730457,
16.65431794,
26.11657062
],
[
16.47638726,
3.42516003,
16.54615399
],
[
16.21995188,
6.58314094,
19.65879311
],
[
16.20459786,
9.8161536,
23.08874377
],
[
16.45416422,
12.98832113,
26.33957879
],
[
16.3735174,
16.44731902,
29.56613473
],
[
6.56645247,
6.68210469,
3.29579244
],
[
6.36360604,
9.99325214,
6.43516419
],
[
6.71977505,
13.18698682,
9.7753393
],
[
6.62675225,
16.29120697,
13.17071672
],
[
6.64603274,
19.754608,
16.3854931
],
[
10.17068807,
6.58026113,
6.65597916
],
[
9.78007951,
9.77169766,
9.68915004
],
[
9.94064711,
13.01945379,
13.03798214
],
[
9.8798345,
16.26755273,
16.11473015
],
[
9.91979153,
19.90612652,
19.5057606
],
[
13.19696742,
6.6718235,
9.95606289
],
[
13.16745863,
9.7859403,
13.45755052
],
[
12.8525433,
13.00581119,
16.51025221
],
[
13.07614101,
16.49293134,
19.733235
],
[
13.15296172,
19.96826733,
23.17172028
],
[
16.50268575,
6.63155537,
13.15699314
],
[
16.6568638,
9.95556633,
16.37332309
],
[
16.34671611,
13.12847386,
19.63534502
],
[
16.60029945,
16.48879249,
23.16332069
],
[
16.57078261,
19.52174325,
26.49677692
],
[
19.90814708,
6.5161341,
16.54204043
],
[
19.51817421,
9.8674158,
19.73018092
],
[
19.58718896,
13.18374499,
22.99734517
],
[
19.80320476,
16.43691628,
26.19250054
],
[
20.01304751,
19.7495511,
29.56499444
],
[
9.85132672,
10.07131366,
3.40938024
],
[
9.86163123,
12.90584283,
6.44729576
],
[
9.60601157,
16.54888924,
9.74214929
],
[
10.01594759,
19.89637671,
13.08896691
],
[
10.10948502,
22.82352263,
16.43587586
],
[
13.13843655,
10.00065566,
6.59642989
],
[
13.16074254,
13.13801768,
9.87592709
],
[
12.95535353,
16.52012341,
13.13148491
],
[
13.08879772,
19.58222815,
16.45344689
],
[
13.07704099,
22.95158994,
19.91840429
],
[
16.19976894,
9.67884979,
9.97288375
],
[
16.57386035,
13.23708903,
13.02138253
],
[
16.35091919,
16.3650347,
16.51971029
],
[
16.40023706,
19.77754869,
19.54821487
],
[
16.36344236,
23.01622339,
23.06839592
],
[
19.46156798,
9.85623579,
13.10003063
],
[
19.68903482,
13.26728196,
16.33843397
],
[
19.57631578,
16.40074298,
19.77619979
],
[
19.6796316,
19.46130828,
22.85571411
],
[
19.55394967,
22.82488681,
26.52844195
],
[
23.17177859,
9.88638552,
16.47973126
],
[
22.93250968,
13.35599097,
19.66208487
],
[
22.86129254,
16.54890764,
23.10003286
],
[
22.90906373,
19.73747915,
26.39806005
],
[
22.99281094,
22.94286249,
29.52261441
],
[
13.03320497,
12.9837125,
3.22735999
],
[
12.86127339,
16.63000518,
6.30216695
],
[
12.94141871,
19.74271312,
9.8350673
],
[
13.14570718,
22.97229933,
13.20316576
],
[
13.14948647,
26.07153649,
16.54759849
],
[
16.62971608,
13.1419251,
6.50415397
],
[
16.21042218,
16.45332895,
9.63101093
],
[
16.51794713,
19.85445087,
12.87283334
],
[
16.56582558,
22.98966159,
16.47729988
],
[
16.19048925,
26.38965981,
19.95908997
],
[
19.7649222,
13.00127384,
9.8778054
],
[
19.47451806,
16.43292016,
13.00736969
],
[
19.70029286,
19.86883773,
16.54666977
],
[
19.84966533,
22.8685561,
20.02745803
],
[
19.72178084,
26.06926346,
23.03625208
],
[
23.16612231,
13.2074853,
13.18698387
],
[
23.1304817,
16.46501308,
16.5795853
],
[
23.17244565,
19.70338209,
19.55788583
],
[
22.98058476,
22.88871226,
23.00678781
],
[
22.94155481,
26.22442,
26.27181274
],
[
26.25738876,
13.16480863,
16.43273669
],
[
26.16630997,
16.45963555,
19.84432113
],
[
26.1431656,
19.80890606,
23.05871149
],
[
26.13268089,
22.78927462,
26.2001539
],
[
26.19961923,
26.32735556,
29.69989282
],
[
16.41867506,
16.50803355,
3.46747714
],
[
16.34157412,
19.74832736,
6.5200351
],
[
16.25173468,
23.00667579,
9.89737614
],
[
16.32659839,
26.2003088,
13.1226088
],
[
16.33547368,
29.64142995,
16.45091466
],
[
19.57774879,
16.44929309,
6.39821607
],
[
19.88007195,
19.81612528,
9.91638807
],
[
19.58962034,
23.07566491,
13.10176718
],
[
19.84880428,
26.24296346,
16.3140404
],
[
19.82411685,
29.57070296,
19.80517588
],
[
22.8097639,
16.47738743,
9.92673134
],
[
22.91964337,
19.63649582,
13.10701627
],
[
22.88714457,
23.01965938,
16.28890043
],
[
23.00409149,
26.2644631,
19.72967944
],
[
23.02278097,
29.65402556,
23.01528284
],
[
26.07499465,
16.5445063,
13.19885837
],
[
26.24072854,
19.43201254,
16.29418516
],
[
26.28696111,
23.04076331,
19.63496738
],
[
26.43872274,
26.46676107,
22.80064781
],
[
26.36477378,
29.35773615,
26.3399832
],
[
29.74844901,
16.23964597,
16.19319888
],
[
29.67641089,
19.77140866,
19.83184741
],
[
29.30464622,
23.03180343,
23.06052558
],
[
29.24488472,
26.09031976,
26.18393029
],
[
29.58513975,
29.5214871,
29.65444738
],
[
16.47922599,
0.37363049,
16.35462555
],
[
0.02829638,
3.40609505,
3.4006587
],
[
32.42419608,
23.08999182,
23.10508451
],
[
16.27547564,
9.9142931,
26.18198479
],
[
32.5980495,
29.80812674,
29.68702684
],
[
3.26896881,
16.47586524,
19.5456493
],
[
3.29487521,
3.25061228,
6.44553013
],
[
19.74123364,
22.8522525,
9.8572997
],
[
19.79108042,
26.24352457,
13.22636434
],
[
19.55392816,
29.5739461,
16.58747568
],
[
22.95572962,
32.63759177,
22.87778636
],
[
22.96514138,
19.73775511,
9.89336278
],
[
22.73293169,
22.6007569,
13.21136545
],
[
6.68641437,
9.76503265,
16.1544196
],
[
22.93400691,
29.49173915,
19.85279349
],
[
9.90896352,
0.18347297,
10.04457381
],
[
26.19838137,
19.5383693,
13.08049537
],
[
26.28736108,
22.65717523,
16.21402078
],
[
9.91539134,
9.75369068,
19.5519825
],
[
9.90075956,
13.29015612,
23.0538839
],
[
12.94725092,
0.0297606,
12.96345187
],
[
29.61546852,
19.71196155,
16.51523898
],
[
13.26827556,
6.6630241,
19.62392748
],
[
12.96740478,
9.97078336,
22.8735795
],
[
13.42607242,
13.04016745,
26.19991227
],
[
19.91258965,
19.76451303,
32.69362441
],
[
3.2645241,
6.44634568,
3.41213587
],
[
19.78899185,
9.98648841,
22.92127973
],
[
3.40688793,
13.20824352,
9.95240663
],
[
19.6343726,
16.69563257,
29.50751204
],
[
6.61399928,
3.45790013,
3.35149672
],
[
6.60199353,
6.70179172,
6.58576236
],
[
6.37961693,
9.99438881,
9.69863818
],
[
6.1624385,
13.19788858,
13.20612539
],
[
6.53436513,
16.24675366,
16.49936606
],
[
9.85376893,
3.34773435,
6.67469132
],
[
9.55674692,
6.665556,
9.96521085
],
[
9.81906527,
9.8441576,
12.9473958
],
[
9.75695321,
13.01725337,
16.11175639
],
[
9.92973598,
16.39158812,
19.55884232
],
[
13.09476232,
3.28500451,
9.83234551
],
[
13.18426044,
6.57299247,
13.04441964
],
[
12.91721207,
9.76734691,
16.6375296
],
[
13.06950935,
13.2933996,
19.70500383
],
[
13.18098001,
16.62494154,
22.85474596
],
[
16.64624079,
3.45766524,
13.29479745
],
[
16.41589151,
6.40205828,
16.4596684
],
[
16.26221807,
9.82459557,
19.44653853
],
[
16.19120854,
13.17341141,
23.00685269
],
[
16.63456027,
16.43751944,
26.33424018
],
[
6.6774765,
22.93192114,
16.53799816
],
[
22.86462093,
10.093926,
19.73751923
],
[
23.05097453,
13.34763064,
22.77988339
],
[
6.73362363,
16.57691772,
9.8642244
],
[
6.8236983,
19.63147768,
13.27811111
],
[
10.02120587,
22.80105747,
19.77942832
],
[
9.97838169,
9.77064377,
6.28304891
],
[
10.12867746,
12.94479622,
9.41430359
],
[
9.97502915,
16.14223924,
13.00056933
],
[
10.01022264,
19.44913252,
16.4257995
],
[
13.24525488,
23.02850805,
23.05926587
],
[
12.97043209,
9.89508619,
9.86868619
],
[
13.38786805,
13.05018828,
12.82847333
],
[
13.1709319,
16.1701662,
16.57182698
],
[
13.24959166,
19.62231658,
20.08101954
],
[
16.36438012,
22.66208167,
26.18597614
],
[
16.40018597,
10.14979307,
13.22329087
],
[
16.44198648,
13.07323706,
16.18973349
],
[
16.322633,
16.41539758,
19.8379173
],
[
16.57014414,
19.6041575,
23.07880031
],
[
19.90404387,
23.05160298,
29.67719687
],
[
19.84302906,
9.88943139,
16.36026771
],
[
19.46630359,
13.01145385,
19.55600522
],
[
19.7813927,
16.1223229,
23.03054487
],
[
19.70429751,
19.46725317,
26.02834568
],
[
9.79946743,
9.68320399,
0.15238286
],
[
26.26715384,
13.2746702,
19.60547847
],
[
26.12904615,
16.44960288,
23.01368475
],
[
26.17455811,
19.89544635,
26.44357579
],
[
26.3098862,
23.11342398,
29.51866117
],
[
13.11787155,
26.27411534,
19.62644066
],
[
13.33501367,
13.47609726,
6.57457561
],
[
13.07832731,
16.51296923,
9.74437665
],
[
13.02904082,
19.91964773,
13.21298045
],
[
13.14435368,
22.69406535,
16.82102671
],
[
16.59905962,
9.71368372,
7.00147704
],
[
16.61427418,
12.69573743,
9.93871656
],
[
16.41258759,
16.72422248,
13.37475568
],
[
16.54033443,
19.66214614,
16.35873616
],
[
16.58981573,
23.12603732,
19.89275873
],
[
19.69022488,
26.00183628,
26.34292411
],
[
19.65367411,
13.29546434,
12.92950133
],
[
19.7883565,
16.48392613,
16.63627892
],
[
19.98621238,
19.71460942,
19.69849044
],
[
19.66985009,
22.71338313,
23.14839506
],
[
23.01445119,
9.80668205,
13.2296814
],
[
22.96306907,
13.36674801,
16.55053808
],
[
22.89034287,
16.55749679,
19.65598755
],
[
22.95152801,
19.70659732,
23.24618156
],
[
22.96732357,
22.98342497,
26.1759673
],
[
13.21859731,
29.3619504,
16.42175312
],
[
29.54562639,
16.12271827,
19.34103428
],
[
29.32352231,
19.63030438,
23.0435099
],
[
29.45077275,
23.03720249,
26.16466524
],
[
13.26501156,
26.17188281,
13.09256206
],
[
16.61537012,
29.49974156,
19.71970082
],
[
16.52191844,
16.63353726,
6.69750815
],
[
16.39421332,
19.76210942,
9.84099872
],
[
16.34902446,
23.10123639,
13.15671111
],
[
16.43121597,
26.44277585,
16.20479792
],
[
19.78990563,
13.33392562,
6.45990549
],
[
19.53609939,
16.6665686,
9.76473814
],
[
19.66878503,
19.74358945,
13.21471898
],
[
19.76123096,
23.08735331,
16.52673552
],
[
19.79248467,
26.52587161,
19.89564083
],
[
23.19935798,
29.63843106,
26.38778905
],
[
22.8703605,
16.28070666,
12.94543257
],
[
23.06994867,
19.5215923,
16.19671026
],
[
22.87706312,
22.90054965,
19.48535083
],
[
23.48005224,
26.1657027,
23.06413913
],
[
26.5211608,
29.50092637,
29.57355796
],
[
26.21159542,
16.48698974,
16.60150725
],
[
26.55709379,
19.9068353,
19.9472015
],
[
26.20614413,
23.05008128,
22.64862862
],
[
26.01123884,
26.21402121,
26.45853264
]
] |
[
true,
true,
true
] |
Pb125Te125
|
PbTe
|
AB
|
[
"Pb",
"Te"
] |
[
0.5,
0.5
] |
[
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 250
| 2
| 0
|
[
0,
0,
0
] |
[
"PbTe_Fan_2021_82"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4640132314012142564024844
|
4640132314012142564024844542951326034999182736898318972380102844015181793681391491385639693133398174075015810706086428924637804573907289204277225082616043
| 2025-04-16T17:12:12
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -274.38976
|
[
[
0.790902,
1.16216,
-0.830826
],
[
0.395708,
0.464817,
0.00485703
],
[
1.6423,
-1.04098,
-1.31632
],
[
0.870632,
0.337683,
1.63307
],
[
0.457976,
0.720793,
0.826733
],
[
0.959416,
-0.478684,
-0.111061
],
[
-1.59434,
-0.41645,
1.06078
],
[
-1.47412,
0.652461,
0.167522
],
[
2.01447,
-0.233694,
-1.53912
],
[
-0.218924,
0.200446,
-0.142735
],
[
-0.200374,
0.748581,
0.549762
],
[
0.516816,
-0.839046,
-1.32605
],
[
-0.846935,
0.330902,
0.549966
],
[
0.728661,
0.453136,
0.375377
],
[
-0.0760814,
-0.22029,
-1.54717
],
[
0.686969,
-0.47049,
-0.102242
],
[
0.272287,
0.108061,
1.20389
],
[
-0.69225,
-0.397006,
0.697797
],
[
-0.21628,
-0.505069,
0.557067
],
[
1.90673,
0.130974,
2.42763
],
[
-0.299064,
-1.49792,
0.756936
],
[
0.337413,
-0.0371693,
-0.912512
],
[
1.14493,
1.15565,
-0.0781665
],
[
-0.628225,
-0.834649,
1.07639
],
[
0.989238,
2.23182,
-0.882244
],
[
0.749379,
-0.284078,
-0.440233
],
[
-0.53803,
-0.406388,
0.392583
],
[
1.71488,
-0.236274,
-0.789097
],
[
0.107521,
-0.348933,
-0.308406
],
[
-3.99601,
0.459957,
-0.13229
],
[
-1.46687,
0.0480915,
-0.179991
],
[
-2.27793,
0.221784,
0.765671
],
[
-0.946099,
-0.0141696,
-2.12188
],
[
-0.841172,
0.862596,
1.60224
],
[
1.75445,
-0.512836,
-0.373599
],
[
-0.510458,
-0.850638,
-0.633915
],
[
0.499015,
0.290023,
0.51212
],
[
0.138145,
-0.934578,
-0.412304
],
[
0.808534,
1.21998,
-0.04444
],
[
-0.485495,
-0.763058,
0.255536
],
[
-0.0789271,
-2.39463,
0.642113
],
[
0.240226,
0.623256,
0.746219
],
[
-1.65759,
1.60089,
-2.5204
],
[
-0.585097,
0.669922,
-0.442799
],
[
-1.88527,
0.162907,
-0.564776
],
[
-1.52676,
-1.12471,
-0.291002
],
[
0.828448,
-0.779158,
0.210622
],
[
0.00985138,
-0.644609,
0.397909
],
[
0.540326,
0.713053,
-1.01874
],
[
-0.0662974,
0.828865,
0.546676
],
[
-1.28661,
1.50178,
-0.150523
],
[
2.40831,
-1.28909,
0.0621376
],
[
1.34739,
-1.44961,
0.294389
],
[
-1.32235,
0.161225,
0.844292
],
[
-0.572826,
0.223516,
0.470451
],
[
0.558153,
-0.291378,
0.63213
],
[
-0.0492923,
0.787937,
-0.0390032
],
[
-1.25141,
0.210543,
0.838676
],
[
-0.521531,
0.323822,
0.853998
],
[
2.48739,
0.252006,
0.347835
],
[
0.198617,
-1.71324,
-1.25262
],
[
-1.02548,
-0.394912,
0.369304
],
[
0.840553,
1.18528,
-0.478163
],
[
0.192464,
0.358815,
-1.69005
]
] |
[
[
1.04743,
0.166036,
0.936298
],
[
0.166036,
0.114197,
-1.18281
],
[
0.936298,
-1.18281,
0.316498
]
] | true
| null | null | null | null | null | 4.024569
| 1.543727
| null |
CO_7096997346594287259665158
|
7096997346594287259665158826526932771179426369858085358834295192547538047698126643775851691486234709514489316929910858798634153406864369585348517220970674
|
8429920097320723964448768230175452032947500983629846641779320415661118357717429732916558540448421543511678969405819749211125556931630711666845508155887910
|
[
[
11.106,
0,
0
],
[
0,
11.106,
0
],
[
0,
0,
11.106
]
] |
[
[
-0.551083,
-2.87774,
-4.58564
],
[
-0.139899,
4.41535,
1.38526
],
[
-0.868826,
-4.98599,
-3.84921
],
[
4.80394,
4.42873,
0.00269896
],
[
1.11806,
2.5463,
0.260973
],
[
3.605,
-3.30781,
0.68249
],
[
1.79833,
0.497823,
3.42255
],
[
5.05257,
2.50584,
4.55999
],
[
-1.54291,
2.64901,
-3.18305
],
[
2.15531,
-0.232838,
-3.89348
],
[
4.19144,
-5.30456,
1.89947
],
[
1.71223,
-2.56089,
-3.97539
],
[
-1.389,
-1.26642,
-1.20585
],
[
4.50194,
-0.525639,
-4.12984
],
[
5.46781,
-2.0968,
-2.34594
],
[
-1.91784,
-1.27589,
-3.47709
],
[
0.64288,
5.34903,
-2.28698
],
[
0.852568,
3.01744,
-2.61267
],
[
-3.55587,
-4.96784,
-0.730703
],
[
-1.37998,
0.682882,
-4.67003
],
[
-0.519327,
-2.7797,
4.05811
],
[
-0.671913,
4.57582,
5.43705
],
[
-2.7694,
-2.51265,
3.53384
],
[
-5.09681,
1.49211,
-4.68932
],
[
5.29897,
-0.786364,
2.99697
],
[
2.73952,
-5.28788,
3.98894
],
[
-3.67798,
-2.79668,
-3.65636
],
[
3.83409,
1.29447,
2.93163
],
[
1.86305,
0.793749,
-1.74275
],
[
-2.79246,
-4.99378,
-2.91345
],
[
-4.25217,
-3.15262,
5.15996
],
[
4.30529,
4.89125,
-3.74478
],
[
-4.51222,
2.94403,
-2.78649
],
[
-2.80926,
2.36923,
-1.42987
],
[
0.744333,
1.09401,
-5.49235
],
[
-2.18952,
3.44866,
2.10419
],
[
4.21745,
-4.02605,
-1.511
],
[
-3.51051,
-3.34622,
1.53478
],
[
1.26779,
-2.91551,
0.923216
],
[
3.53189,
2.55407,
0.817035
],
[
4.84516,
-1.64817,
4.98366
],
[
-2.07648,
0.965395,
1.576
],
[
-3.1593,
0.936671,
5.3254
],
[
-4.82178,
-4.86495,
3.02607
],
[
-5.34057,
-2.02254,
1.12421
],
[
1.28704,
3.32862,
-4.88979
],
[
1.33906,
-1.81284,
3.16153
],
[
0.112129,
-4.752,
-0.119797
],
[
3.32592,
3.93283,
5.50327
],
[
2.79964,
-3.0309,
4.7683
],
[
0.382926,
0.636814,
1.6146
],
[
-2.72341,
3.5057,
4.449
],
[
-3.17532,
0.382853,
-0.468495
],
[
4.17413,
1.13569,
-1.16097
],
[
-1.80475,
-3.47793,
-0.334449
],
[
-5.33954,
-0.509682,
-0.708435
],
[
-3.75475,
3.89307,
0.244985
],
[
0.496694,
-5.35905,
3.35299
],
[
-4.72027,
4.39493,
4.37196
],
[
-4.68071,
4.90392,
-4.33202
],
[
0.689056,
-0.671907,
-0.163293
],
[
-3.28447,
-0.18256,
3.25269
],
[
2.55556,
-4.71423,
-2.95305
],
[
4.45832,
3.29603,
-1.90249
]
] |
[
true,
true,
true
] |
Si64
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 64
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_29"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4640428430743213607228739
|
4640428430743213607228739330757172899798772906126800397450096604575857886256102628927111137146701276731913311399401698127220097354927895694007153020956685
| 2025-04-16T18:14:17
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -67.71904
|
[
[
-0.261065,
0.387251,
-0.29064
],
[
-0.138031,
0.167693,
-0.195703
],
[
-0.178064,
-0.281417,
-0.111425
],
[
0.0425171,
-0.0566505,
-0.0146658
],
[
0.149822,
0.0376647,
0.323317
],
[
0.065597,
-0.195795,
0.0232513
],
[
0.0264673,
-0.163428,
0.295728
],
[
0.269806,
-0.146706,
-0.144768
],
[
0.368488,
0.12406,
-0.461915
],
[
0.112524,
0.234002,
0.0371151
],
[
0.201972,
-0.23333,
-0.342746
],
[
0.0438858,
-0.227583,
0.416807
],
[
-0.203759,
-0.312361,
0.37328
],
[
-0.0659722,
0.46498,
0.00574664
],
[
-0.207907,
-0.289938,
-0.0284712
],
[
-0.22628,
0.491577,
0.115042
]
] |
[
[
-0.55102,
-0.397991,
-0.392591
],
[
-0.397991,
-0.377304,
-0.413403
],
[
-0.392591,
-0.413403,
-0.151542
]
] | true
| null | null | null | null | null | 0.603771
| 0.388949
| null |
CO_1197208123137632462082801
|
11972081231376324620828016043327969293736365151860829710425671936829394727946789117472115313382386617219593648918548776546825133350260141407824557409266283
|
185088523312982571737039734449078353810143949985985956633755037338007232628874147255145443841342741458755450861015587296599140171278002559600771093481929
|
[
[
4.65416,
-4.65414,
-2.53895
],
[
-4.65416,
4.65414,
-2.53896
],
[
4.65417,
4.65414,
2.53895
]
] |
[
[
1.18511,
-0.0408079,
0.970963
],
[
-1.12183,
0.0007171,
-0.922124
],
[
3.50473,
2.38127,
2.28642
],
[
1.13181,
2.31284,
0.296855
],
[
-1.186,
2.34483,
-0.356968
],
[
-3.50685,
2.34589,
-2.24125
],
[
1.1991,
4.67239,
0.941084
],
[
-1.19619,
4.71353,
-0.959881
],
[
3.45148,
-2.33402,
-0.271602
],
[
1.16612,
-2.38877,
-2.22872
],
[
5.77983,
-0.0229052,
1.02364
],
[
3.50729,
0.0249032,
-1.03409
],
[
1.18903,
0.0100277,
-1.64788
],
[
-1.15954,
-0.0398873,
-3.48215
],
[
3.49716,
2.33993,
-0.250425
],
[
1.17541,
2.29671,
-2.27971
]
] |
[
true,
true,
true
] |
Si16
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_362"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4636121625250267845506649
|
4636121625250267845506649234298129044600432794905194822773813986504951168604326421699222736267390594697372898492656723469031165067269299147465852988294533
| 2025-04-16T16:28:54
|
DS_yg0yzoiwoux8_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -265.9566
|
[
[
0.590073,
1.98021,
0.106269
],
[
-0.37198,
-1.00672,
0.153568
],
[
-1.49407,
0.900249,
-0.199362
],
[
0.298245,
0.0434256,
0.27744
],
[
-0.221667,
-0.0153859,
0.819276
],
[
0.504667,
-0.120242,
0.0477395
],
[
1.49061,
-1.87348,
-0.667683
],
[
0.330098,
-1.13951,
0.227043
],
[
-2.6471,
-0.370041,
0.620996
],
[
-0.261558,
0.770444,
0.925675
],
[
1.64385,
0.922299,
-0.342784
],
[
-1.65502,
-0.126863,
0.0898283
],
[
0.509804,
0.0708954,
-0.512374
],
[
1.52289,
0.296761,
0.0496577
],
[
-0.190673,
0.041117,
-0.0270813
],
[
0.268925,
-0.553948,
-0.44187
],
[
0.739003,
-2.46357,
-0.155652
],
[
0.0655864,
-0.245176,
-0.150663
],
[
0.0800338,
0.29674,
-0.171422
],
[
-0.869395,
1.56204,
0.153462
],
[
0.290684,
-0.606711,
0.238924
],
[
-0.273222,
-0.83788,
-0.222391
],
[
0.630972,
1.30599,
-0.00330821
],
[
-0.807882,
-0.72399,
-0.085912
],
[
0.391665,
0.905119,
-0.0163047
],
[
-0.286483,
0.801248,
-0.245918
],
[
-1.51554,
-1.24378,
-0.556578
],
[
0.725643,
0.000803426,
0.266509
],
[
-2.77974,
0.175366,
-0.423954
],
[
2.60551,
-0.226473,
0.956571
],
[
-0.22067,
0.00852132,
0.0460657
],
[
-1.70485,
1.382,
-0.292105
],
[
-0.622751,
0.575191,
0.28548
],
[
1.18968,
-0.478155,
0.253293
],
[
-1.02107,
-1.73678,
0.325536
],
[
3.45532,
-0.785584,
-0.0190413
],
[
0.772575,
-0.653908,
-0.301692
],
[
-2.02643,
1.86466,
-0.0800863
],
[
-0.190608,
0.168357,
0.0805751
],
[
0.177135,
0.00306419,
-0.0329803
],
[
0.960344,
0.118162,
-0.0492365
],
[
0.386364,
-0.217155,
-0.593842
],
[
0.421399,
-0.674528,
0.555619
],
[
0.3608,
0.339909,
-0.992158
],
[
0.281407,
0.135487,
-0.117999
],
[
0.313148,
0.27627,
-0.0932666
],
[
-0.715419,
-0.122374,
-0.274506
],
[
1.23583,
0.398242,
-0.89086
],
[
1.40588,
-2.12422,
0.166814
],
[
0.429056,
1.09735,
-0.183457
],
[
-0.678056,
-0.534761,
0.139414
],
[
-0.718737,
-1.69425,
0.220583
],
[
0.356009,
1.56372,
0.00766785
],
[
0.0475931,
0.0272515,
0.0793202
],
[
0.567505,
-0.738285,
-0.397296
],
[
-0.974639,
1.61771,
0.140657
],
[
0.0425084,
0.393478,
0.89213
],
[
-0.471088,
1.32637,
-0.670486
],
[
-1.84074,
-0.66319,
0.333744
],
[
-0.53143,
0.608484,
0.75241
]
] |
[
[
0.00591367,
-0.0126467,
0.0099322
],
[
-0.0126467,
-0.0124231,
0.00882355
],
[
0.0099322,
0.00882355,
0.0258276
]
] | true
| null | null | null | null | null | 3.543549
| 1.312058
| null |
CO_1009936609306388907690529
|
10099366093063889076905298381288017833676814242913522570202973550866715270198059685060499518480200050462999187706041888203400281855462065552866893016785517
|
2669593964808066129181202853854695635100771724463770015027216681909244239429657969477065821593402916243275585183935722456860684717541342011085690961098007
|
[
[
20.115700006205337,
0,
0
],
[
0,
19.356292099571075,
0
],
[
0,
0,
14.999995874827231
]
] |
[
[
20.102771645811348,
19.197291572012023,
7.445210816876715
],
[
2.344939450543372,
0.06569988779026725,
7.560799652252373
],
[
3.484449601354891,
1.8963392247049873,
6.9237796875958635
],
[
5.688369948574762,
1.9015793645566037,
7.1335099990005615
],
[
19.912016474222504,
3.7606904632601066,
7.439799693575047
],
[
2.1087006696704966,
3.8183802793079025,
7.261719424560111
],
[
2.9914399446128064,
5.839869331601497,
6.478830461308604
],
[
5.3762607819884805,
5.924789770747693,
6.683189880811646
],
[
0.3083998315051359,
7.770360991777019,
7.951989670273048
],
[
2.445869975324508,
7.651410822930325,
7.4981291888830395
],
[
3.3289994948469372,
9.637470092802989,
7.160209567618798
],
[
5.805660572170944,
9.556130248257897,
6.958449096556558
],
[
20.038536180981534,
11.622400871905304,
7.842419452339247
],
[
2.116509584412906,
11.534599864518219,
7.638760059196423
],
[
3.2896994517448137,
13.534400169065123,
7.452060212728829
],
[
5.569719503658161,
13.553699171651076,
7.73152964448504
],
[
0.045399123344004824,
15.671799907934473,
7.521809390930344
],
[
2.2765601515122786,
15.542699356864647,
8.002069717008496
],
[
3.4671702150495607,
17.38450089571281,
7.400340736442875
],
[
5.778550643272581,
17.248100357110733,
7.194659715449425
],
[
6.736840464298196,
19.311699615797316,
6.622539033722936
],
[
8.859710633053064,
0.005026913431550714,
7.517450318739001
],
[
10.041600540637655,
1.8788707508195985,
7.411500926806316
],
[
12.24330011457684,
2.034220278827521,
8.114880574213297
],
[
6.677969856660035,
3.907130747735281,
6.782740468572356
],
[
8.960779956164242,
3.9234003259002996,
7.452369994508924
],
[
10.162600499314982,
6.0585792914889645,
7.3861893414885085
],
[
12.15599998811991,
5.950640456825667,
8.310660647663692
],
[
6.879770559122287,
7.6250391402221895,
6.303439661384499
],
[
8.917420564800866,
7.901300117827411,
6.792249159965288
],
[
10.098300664245148,
9.834270032243698,
6.9275795433270355
],
[
12.275899618006898,
9.658420594359452,
7.7597399021737425
],
[
6.624309215323482,
11.633999584528885,
6.881339583722771
],
[
8.80672990237672,
11.721199132485781,
6.495960991433889
],
[
9.947380613378591,
13.567599120355363,
7.1771308944640175
],
[
12.068400137732889,
13.54479998596833,
7.088649976416723
],
[
6.855780575294887,
15.348200653504646,
7.078600172693623
],
[
9.203439668479099,
15.477399771504503,
6.6564601386434
],
[
10.150999775121404,
17.520700277314823,
6.937009783489945
],
[
12.32930076681337,
17.22070076213228,
7.426869321611058
],
[
13.186800872957894,
19.336232723524883,
7.700760669755547
],
[
15.465300177950771,
0.04560028034406688,
8.187920680935829
],
[
16.580599072234822,
2.042610537300109,
7.687619082941495
],
[
18.884399904695503,
1.7494503601196747,
8.276930641893287
],
[
13.33830025598463,
4.005130415025512,
8.040939284130488
],
[
15.555000107418442,
3.87010981344386,
8.63479095657368
],
[
16.86899987479379,
5.797250197998348,
8.437809975832915
],
[
19.133599231082375,
5.7103101425715295,
8.6406908913855
],
[
13.370899759414685,
7.8600307476946805,
8.022539453334812
],
[
15.61830019219797,
7.701040277985634,
8.607149973195153
],
[
16.912500076057206,
9.654699189858304,
8.09598992033747
],
[
19.20120005252323,
9.726870298340566,
8.488129399398437
],
[
13.374299312715735,
11.501300334727947,
7.275150677454255
],
[
15.624099548509758,
11.579900420932194,
7.936190799488176
],
[
16.801000762492812,
13.57189985701669,
7.974450860899976
],
[
19.125299493259817,
13.59400097661351,
7.902410504467754
],
[
13.511200732247966,
15.329299941778817,
6.628949907314913
],
[
15.592099492939887,
15.437900582972318,
7.848349560701078
],
[
16.75020057369714,
17.551899728024452,
7.384439275587969
],
[
18.921499290216946,
17.389499647164353,
7.826169989874235
]
] |
[
true,
true,
true
] |
Si60
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 60
| 1
| 0
|
[
0,
0,
0
] |
[
"Silicene_Fan_2021_493"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4636066806457406767040613
|
4636066806457406767040613968190380834505122754647833337516681638171132097087092202488603588430214294903110198514927640711660147395262712951968067316611175
| 2025-04-16T21:09:01
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -3.171844
|
[
[
2.49915,
-10.8349,
-10.2289
],
[
-2.9295,
10.1335,
9.45299
],
[
3.36575,
12.3409,
-3.72516
],
[
-2.9354,
-11.6395,
4.50107
]
] |
[
[
0.013118,
-0.0358149,
-0.0392896
],
[
-0.0358149,
0.00253401,
-0.0396181
],
[
-0.0392896,
-0.0396181,
-0.0499059
]
] | true
| null | null | null | null | null | 15.108647
| 13.854022
| null |
CO_8605318514238704367299471
|
8605318514238704367299471286846265734894614162867402290756804286581388230743666436326830989242362848602243137288191816339693505839306539442807973308158530
|
1278162742282821749575538834383369571961100908847291638680766799189271903280962118571703850907685981257757247104326017620018033043142493683690347536886570
|
[
[
6.66261,
0,
0
],
[
0,
7.28,
0
],
[
0,
0,
7.69332
]
] |
[
[
-0.0585977,
0.100588,
-0.236977
],
[
0.0391961,
1.72141,
0.165114
],
[
0.627898,
3.30131,
-0.447713
],
[
-0.608496,
5.84181,
0.519576
]
] |
[
true,
true,
true
] |
Si4
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14
] | 4
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_2007"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4642014820528790192262058
|
4642014820528790192262058833555739445622111336997603103368284386797563328543823435847626345888780311017793136690035968011061945805674346166186170017781824
| 2025-04-16T19:56:37
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -250.98432
|
[
[
0.691783,
0.257196,
1.09385
],
[
0.0328897,
0.0700163,
-0.21702
],
[
-1.76928,
1.71441,
0.50573
],
[
1.06701,
-0.664886,
0.974259
],
[
0.880846,
0.363254,
-0.438389
],
[
-1.3646,
-0.310411,
-0.305967
],
[
-1.05336,
0.293972,
0.0208094
],
[
-0.175047,
-0.38572,
-0.195108
],
[
-0.111817,
-2.40504,
0.567083
],
[
2.86704,
0.703415,
2.20746
],
[
0.994917,
-0.177898,
-0.17198
],
[
3.32367,
2.01145,
-0.448286
],
[
-2.96672,
-1.11116,
2.0084
],
[
0.53958,
0.0587023,
0.187096
],
[
0.315835,
-1.66985,
-2.01903
],
[
0.486934,
-0.74718,
0.0491728
],
[
-1.16526,
0.9256,
-0.937418
],
[
1.6182,
0.74875,
-1.07089
],
[
-2.17952,
-1.48977,
-1.16117
],
[
-0.571133,
-0.103185,
0.165328
],
[
-1.20479,
-1.55367,
1.13896
],
[
1.16006,
1.07591,
2.45227
],
[
-0.527596,
1.5568,
0.544463
],
[
0.0767757,
-0.0975984,
-0.882993
],
[
-0.962907,
-0.187227,
-0.491813
],
[
-0.347838,
0.0288087,
-1.45426
],
[
-0.294721,
-0.217036,
-0.105663
],
[
0.186126,
0.0255034,
0.385977
],
[
0.689889,
-1.77593,
0.6634
],
[
3.01786,
-1.84465,
0.336115
],
[
-0.790798,
-0.0756084,
0.343194
],
[
-0.163902,
-0.789169,
-0.927576
],
[
0.342349,
0.344583,
-0.379093
],
[
0.142906,
0.814898,
0.491849
],
[
2.58172,
-1.10726,
0.00999326
],
[
-2.13626,
2.66821,
0.26969
],
[
-1.50405,
0.0827789,
-0.526359
],
[
-1.98073,
-1.12013,
-0.839609
],
[
-0.0223514,
1.54439,
-0.724187
],
[
-0.0375147,
-0.102113,
-0.358142
],
[
-0.731114,
-0.39718,
-0.741596
],
[
0.0988146,
0.770419,
1.33978
],
[
0.0398125,
-0.015489,
0.497542
],
[
1.62476,
1.40681,
-0.959934
],
[
0.190092,
0.0588787,
-0.689847
],
[
0.353053,
0.130145,
-1.00875
],
[
-1.03024,
-2.1221,
0.267107
],
[
0.919828,
-0.115863,
0.235642
],
[
0.156643,
-0.461027,
2.24992
],
[
0.191802,
0.147395,
0.208818
],
[
0.635442,
-0.0378098,
0.137341
],
[
-1.87239,
-1.83904,
-1.93341
],
[
-0.337061,
0.0779907,
0.704799
],
[
1.34845,
0.838098,
0.00958578
],
[
1.24372,
0.292318,
0.299871
],
[
-1.4821,
0.890623,
1.10055
],
[
2.97394,
-0.254906,
0.617048
],
[
-0.0156024,
-0.609425,
0.085897
],
[
-2.41231,
1.8277,
-1.49066
],
[
-3.33163,
2.74274,
-0.440292
],
[
1.12555,
0.942873,
-0.204619
],
[
-1.13991,
0.712544,
1.04654
],
[
1.512,
0.0200873,
-1.77599
],
[
0.25215,
-2.35901,
-0.315551
]
] |
[
[
0.629952,
-0.00405149,
0.0136028
],
[
-0.00405149,
0.0527342,
0.00923835
],
[
0.0136028,
0.00923835,
-0.00457247
]
] | true
| null | null | null | null | null | 4.337769
| 1.733929
| null |
CO_6314113544994747704084436
|
6314113544994747704084436492000049620691036067868268264228370085521018746603943787895390225779501120664203487070878666340142772681346523280579432973766696
|
4689239957010270448597341355394487266429609262889657076425759641192064929815228980333962663996873544251735065370724863544518778940618975851538094391607589
|
[
[
9.8,
0,
0
],
[
0,
9.8,
0
],
[
0,
0,
9.8
]
] |
[
[
32.7648,
25.5132,
-8.99596
],
[
27.7932,
7.57011,
11.4458
],
[
2.34655,
-7.6271,
8.79607
],
[
28.3498,
7.31973,
37.9748
],
[
18.6449,
7.87756,
-5.70543
],
[
23.0172,
13.3484,
4.50318
],
[
1.63657,
-10.2689,
0.559472
],
[
17.9194,
6.39139,
6.29061
],
[
23.1845,
8.57062,
-0.421968
],
[
25.881,
5.01182,
7.52197
],
[
17.521,
-9.4496,
3.64016
],
[
10.0025,
10.764,
17.8679
],
[
8.37627,
19.4364,
-1.07872
],
[
25.2587,
23.0962,
13.8889
],
[
9.97568,
-5.00492,
-8.54733
],
[
22.7931,
-11.3708,
21.7127
],
[
11.859,
28.6275,
-2.6526
],
[
2.24076,
22.6193,
30.6531
],
[
33.9839,
4.38459,
6.46721
],
[
16.8335,
-4.42739,
13.86
],
[
11.1472,
7.01588,
-12.0324
],
[
10.448,
2.99167,
-15.5457
],
[
30.8588,
16.6081,
3.77089
],
[
16.3273,
-21.7065,
-5.37335
],
[
15.6041,
11.1849,
-6.68061
],
[
52.4051,
-8.8523,
-8.14652
],
[
9.89744,
30.6379,
5.65546
],
[
7.63155,
-4.47585,
29.6626
],
[
8.84378,
2.92669,
9.05051
],
[
18.9091,
28.1236,
16.3819
],
[
27.7388,
22.5628,
3.37092
],
[
27.9967,
20.295,
-8.40483
],
[
24.0475,
22.8769,
8.60711
],
[
24.8078,
14.203,
11.4185
],
[
0.714704,
3.45769,
-12.5626
],
[
8.96148,
4.80387,
17.7197
],
[
6.49631,
7.17575,
28.6284
],
[
-1.20984,
23.1513,
-13.7659
],
[
10.7346,
16.7811,
11.2142
],
[
24.3348,
-10.5987,
23.428
],
[
16.5476,
11.7508,
-1.07679
],
[
3.17039,
1.0553,
3.8647
],
[
20.0851,
-0.223665,
22.2815
],
[
23.1866,
0.545978,
-1.75715
],
[
25.862,
-7.65087,
16.2073
],
[
3.44363,
-3.71111,
-1.39164
],
[
41.6267,
15.2816,
25.6978
],
[
29.5877,
24.9474,
-14.4067
],
[
5.75963,
-20.0756,
-8.562
],
[
15.5277,
-22.5746,
-8.11427
],
[
2.34237,
11.7955,
-13.6344
],
[
10.1605,
12.1138,
2.0635
],
[
7.45775,
12.8574,
20.6992
],
[
-5.11855,
9.93427,
-3.75319
],
[
30.6911,
14.5532,
-0.839272
],
[
18.886,
5.50092,
-6.73399
],
[
3.41069,
7.41076,
-13.8688
],
[
-4.58628,
-17.3517,
30.2251
],
[
12.0652,
-10.7395,
-14.9227
],
[
27.2518,
-9.76719,
-3.89405
],
[
4.12388,
15.6202,
-5.81122
],
[
5.81281,
7.09975,
-3.30049
],
[
15.4502,
19.3465,
8.8541
],
[
31.7414,
-4.73519,
-16.9265
]
] |
[
true,
true,
true
] |
Si64
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 64
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_1649"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4644800023452526342034684
|
4644800023452526342034684251843240461112165799328428567734692830053581412458126711088404727233374737060857727603947412851792085058343038617925172788181040
| 2025-04-16T17:19:41
|
DS_yg0yzoiwoux8_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -263.7906
|
[
[
0.725429,
-0.936076,
0.106342
],
[
0.247379,
-0.118824,
-0.511532
],
[
-1.13387,
-0.362326,
0.119724
],
[
0.283662,
-0.22127,
-0.0126426
],
[
-0.418117,
0.0534673,
0.293314
],
[
0.860534,
0.273156,
0.132985
],
[
-0.0864914,
0.655654,
0.0474527
],
[
-2.25427,
-1.26422,
-0.101473
],
[
1.10024,
0.0281463,
0.0128297
],
[
-1.34154,
-3.8064,
0.238365
],
[
2.02715,
2.70647,
-0.457427
],
[
-0.0129963,
1.91001,
-0.15584
],
[
-0.376831,
2.78149,
-0.0722804
],
[
0.893565,
0.0754244,
-0.102497
],
[
1.00918,
-0.554713,
-0.302686
],
[
-1.29208,
0.256264,
0.238112
],
[
0.765155,
0.652858,
0.561936
],
[
-1.3845,
-0.952245,
-0.179739
],
[
-0.488722,
0.984272,
-0.05514
],
[
-0.00258398,
-0.731752,
0.28204
],
[
-0.829137,
0.73622,
-0.102306
],
[
1.46246,
-0.9403,
-0.271299
],
[
-1.3643,
0.944165,
-0.35073
],
[
0.614913,
0.221506,
0.246352
],
[
1.40815,
-0.408309,
-0.488256
],
[
-0.774683,
-0.201363,
1.25901
],
[
-1.7618,
-0.654752,
-0.0777385
],
[
2.83926,
0.895946,
0.930702
],
[
1.8985,
0.63083,
0.177051
],
[
-0.657837,
0.139287,
-0.139266
],
[
1.13744,
-1.32256,
0.226432
],
[
-1.09842,
0.799719,
-0.51224
],
[
-0.51094,
-1.13556,
0.06812
],
[
-0.463128,
0.262193,
-0.0330155
],
[
0.916317,
1.08391,
-0.284245
],
[
-1.35283,
4.03543,
-0.421412
],
[
1.80776,
0.235574,
-0.596055
],
[
-1.50457,
-1.83207,
1.01447
],
[
1.27144,
2.08647,
0.619707
],
[
-1.54225,
0.38134,
-0.363941
],
[
0.892764,
-0.38214,
0.128257
],
[
-0.388173,
1.28963,
-0.515212
],
[
-0.684131,
-0.950576,
0.964856
],
[
-0.0335438,
1.52654,
-0.456935
],
[
-0.114275,
0.226612,
-0.810943
],
[
0.191937,
0.704294,
0.298098
],
[
-2.26682,
0.10491,
0.0311408
],
[
-0.452586,
-0.678769,
-0.248717
],
[
-0.945827,
-2.22475,
-0.197115
],
[
1.93268,
-0.118576,
-0.208507
],
[
0.934135,
-1.75898,
0.307247
],
[
-0.897893,
-1.04439,
-0.268495
],
[
2.52681,
-1.07865,
0.462605
],
[
-1.5536,
0.994754,
-0.595387
],
[
1.5422,
0.168343,
0.11047
],
[
-1.07126,
-2.03032,
0.585752
],
[
-0.956729,
-2.48923,
-0.25443
],
[
0.353762,
1.12433,
-0.0309854
],
[
0.730695,
-0.693209,
0.345927
],
[
-0.356786,
-0.0768771,
-0.630812
]
] |
[
[
0.0626499,
0.0556003,
0.0203794
],
[
0.0556003,
0.00167774,
-0.0474323
],
[
0.0203794,
-0.0474323,
0.029594
]
] | true
| null | null | null | null | null | 4.276965
| 1.619817
| null |
CO_7426401835456606091020970
|
7426401835456606091020970901085923870050890631143159213849884630517647344635457455167306161804885320308022794507919135798813499252264635479207296900980147
|
7750669166858403715878945677162680173375617831411256798640011477696244590542182667993571527405667766146385558005383230274672259008582167430569668813386395
|
[
[
20.115700006205337,
0,
0
],
[
0,
19.356292099571075,
0
],
[
0,
0,
14.999995874827231
]
] |
[
[
0.036499937661259585,
0.11570349486569248,
7.3899891972196805
],
[
2.317419161364883,
0.1557719577080529,
7.978870280191342
],
[
3.558089155937607,
2.0551506646839774,
7.399230349802531
],
[
5.789089258505831,
2.028070909335624,
7.367459613212731
],
[
0.01750065900539864,
3.6853491204568654,
7.523619803930903
],
[
2.2324806180886805,
3.8629606936616545,
7.85993016919465
],
[
3.4133707753829645,
5.843809997232712,
7.940059048599367
],
[
5.784239363234335,
5.82831085037793,
7.650759074250122
],
[
19.948822170523858,
7.894559346755333,
8.53634069760331
],
[
2.171739250349943,
7.926690154375244,
8.41762990558669
],
[
3.0660309718058163,
9.74071995779484,
8.051210360553656
],
[
5.347139283089497,
9.563490582890168,
7.853040541942525
],
[
19.954100530205487,
11.418799814292498,
8.447930184506037
],
[
2.0130706318409968,
11.748999029894357,
8.255089014826549
],
[
3.1311092844658917,
13.757499374693944,
8.035970706228955
],
[
5.483350734111517,
13.54959959198981,
7.7343297499259025
],
[
0.16893969493211491,
15.574399688504425,
7.618419063350147
],
[
2.432839024860488,
15.86240018863327,
8.54790923667688
],
[
3.4100194997619306,
17.521700027605135,
7.391509944140149
],
[
5.648659545192512,
17.63790038026098,
7.381510429667066
],
[
6.842699335580852,
0.06620076872042177,
6.7845307658729075
],
[
9.030150959205642,
19.296999062232782,
6.797620051866946
],
[
10.298399578486872,
1.8381304235970306,
7.023499247236625
],
[
12.49540012490461,
2.019300464132918,
6.775740204970195
],
[
6.925690679096453,
3.9605500006717596,
7.210289614354247
],
[
9.201979268658647,
3.8909295629502827,
6.260979441811401
],
[
10.063200779304319,
5.800030187739207,
7.376849621975627
],
[
12.210499454146724,
5.691029244115582,
7.2776208854150175
],
[
6.568120030496149,
7.764969984175356,
8.066279031428305
],
[
8.880039559479336,
7.752970969121654,
7.685969595540985
],
[
9.885730015999572,
9.742069721265258,
7.4334893984831
],
[
12.173800371055401,
9.315530383623676,
7.327610411500438
],
[
6.558770253133265,
11.600000028378394,
7.676450846298048
],
[
8.776029321027249,
11.625100398846136,
7.335210122962782
],
[
9.92371046918129,
13.483700558769483,
7.044270719063032
],
[
12.287800066130568,
13.229200745430973,
7.068689167300565
],
[
6.428299822893017,
15.517699564896935,
7.22209954182789
],
[
8.809109589687454,
15.499500891101324,
6.561489895774104
],
[
10.092899598793482,
17.222100814852713,
6.257300280280266
],
[
12.352099901200404,
17.431499217207307,
7.209949659024142
],
[
13.459499360092018,
19.33994407017603,
6.654249423212718
],
[
15.762799311622546,
19.327868615462304,
7.118749098336008
],
[
17.045599628288265,
2.010620539580241,
6.454749956831176
],
[
18.796100027948263,
1.7586995589825278,
8.025100181945602
],
[
13.500400612914635,
3.7775796049853163,
7.930319026656364
],
[
15.798400077493525,
3.813739587316471,
7.26307924588053
],
[
17.13200058295492,
5.791829016846677,
7.642129438947461
],
[
19.337799736555368,
5.8027397725300425,
8.04636046528216
],
[
13.34420019079645,
7.739549774077513,
8.313080566374438
],
[
15.498000259880857,
7.687870529191571,
7.747000629359813
],
[
16.512599959933844,
9.746760702506704,
8.197210111198695
],
[
18.803400015480516,
9.704300482933606,
7.770049198426921
],
[
13.101699392511641,
11.322300778222731,
7.285029497727303
],
[
15.528499684230265,
11.468000804937674,
7.3582808192999
],
[
16.643199130654132,
13.414399960678102,
7.681570291949629
],
[
19.094399766480286,
13.668700628586553,
7.751190729671106
],
[
13.522199997011358,
15.58770018934853,
6.951100831344291
],
[
15.694200751461382,
15.351799352235759,
7.203349697852106
],
[
16.844899254616355,
17.375299974529973,
6.953080216224902
],
[
19.02780070689974,
17.481500812712735,
7.877579684380094
]
] |
[
true,
true,
true
] |
Si60
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 60
| 1
| 0
|
[
0,
0,
0
] |
[
"Silicene_Fan_2021_568"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4645322671301915387570208
|
4645322671301915387570208275721877117164395703950402014012191345207563694838313531267672792020172731358620957034197203265243864541357341144281917861077326
| 2025-04-16T16:28:49
|
DS_yg0yzoiwoux8_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -270.8514
|
[
[
0.331515,
0.0344094,
0.159062
],
[
-0.0212083,
0.280777,
-0.309927
],
[
0.130144,
-0.0541397,
0.036995
],
[
0.188788,
0.0925796,
-0.0644376
],
[
-0.396312,
-0.152073,
-0.166326
],
[
0.447252,
0.30084,
0.102837
],
[
-0.132531,
-0.145576,
-0.12256
],
[
0.172584,
0.27253,
-0.0125249
],
[
-0.258472,
-0.00409696,
0.515078
],
[
-0.108186,
0.420476,
0.185506
],
[
-0.452116,
0.0417892,
-0.143294
],
[
0.441932,
-0.872875,
0.0560819
],
[
0.0438127,
-0.476738,
-0.231879
],
[
0.0775415,
0.0646999,
-0.243414
],
[
-0.0543712,
-0.00257705,
0.275996
],
[
-0.328633,
0.505257,
0.0626121
],
[
0.316707,
0.233182,
0.102975
],
[
0.0769061,
-0.325943,
-0.088671
],
[
-0.511212,
0.044879,
0.0973083
],
[
-0.124765,
-0.0760574,
0.118081
],
[
-0.0927175,
0.183118,
-0.0365339
],
[
-0.124397,
-0.138481,
-0.0654612
],
[
0.753539,
0.14893,
0.162247
],
[
-0.202276,
-0.0893463,
-0.348931
],
[
0.102631,
0.0895946,
-0.252983
],
[
-0.116814,
-0.0544555,
0.290599
],
[
-0.295122,
0.121318,
0.0697079
],
[
-0.199518,
-0.265595,
-0.0676151
],
[
-0.31196,
-0.216688,
0.240885
],
[
-0.0975311,
-0.27413,
-0.128091
],
[
0.465106,
-0.191523,
-0.0229642
],
[
0.494307,
0.161978,
0.0741324
],
[
0.0103758,
0.157868,
-0.271309
],
[
0.974134,
0.717759,
0.0362074
],
[
-0.442771,
0.559151,
0.0287302
],
[
-0.381712,
-0.683592,
-0.067447
],
[
0.511089,
-0.281386,
0.0225472
],
[
0.395676,
-0.24148,
-0.174557
],
[
-0.100134,
-0.44943,
0.254902
],
[
-0.245488,
-0.0213857,
-0.0612436
],
[
0.112102,
0.56348,
0.2089
],
[
-0.343129,
-0.377249,
0.0421425
],
[
-0.113772,
-0.240671,
-0.0533979
],
[
0.0357755,
-0.766764,
0.189612
],
[
0.212055,
-0.0399445,
0.250805
],
[
-0.0267949,
-0.153202,
-0.283078
],
[
-0.0547177,
0.034258,
-0.0938428
],
[
0.290477,
0.278805,
-0.0464516
],
[
-0.3284,
0.44342,
0.128074
],
[
-0.152755,
0.239348,
-0.186474
],
[
-0.0327371,
-0.186188,
0.0123122
],
[
0.474703,
0.0759813,
-0.216513
],
[
-0.343408,
-0.14945,
-0.168279
],
[
0.222986,
0.0874864,
0.198674
],
[
-0.230992,
0.222711,
0.197434
],
[
-0.267577,
0.386604,
0.10327
],
[
-0.425808,
-0.189251,
0.112862
],
[
-0.0337366,
0.00918781,
-0.150808
],
[
0.364259,
0.143346,
-0.15835
],
[
-0.294327,
0.204525,
-0.0992123
]
] |
[
[
-0.0867399,
0.196351,
-0.298688
],
[
0.196351,
0.416937,
-0.62778
],
[
-0.298688,
-0.62778,
0.157549
]
] | true
| null | null | null | null | null | 1.210548
| 0.431801
| null |
CO_7490755263516277249637456
|
7490755263516277249637456002902285229040384823282385194597133202947828516997177874338431550763880567106946091922780769883166480371250934066125308734958906
|
2752845703438178776802695949427546402724879437804491238093068519813146564878102793879444556509981971177221740742237807655791166418679232860401948898433369
|
[
[
20.115700006205337,
0,
0
],
[
0,
19.356292099571075,
0
],
[
0,
0,
14.999995874827231
]
] |
[
[
20.015735035024502,
0.030179584719309867,
7.23656071856235
],
[
2.138369315609649,
19.219501316388875,
7.8388509271581475
],
[
3.283630545052942,
1.7939201381233925,
7.3578704590197725
],
[
5.522379215263556,
1.858569986373336,
7.858459711524195
],
[
0.0905186384579234,
3.9954990178625405,
7.240489314773562
],
[
2.258110031466587,
3.7796495105159544,
7.762149763034486
],
[
3.415810809793717,
5.711619674641933,
7.351839772157913
],
[
5.639460635579674,
5.838539683831086,
7.7227209794523235
],
[
20.08925791854718,
7.767550828486152,
6.942889602601759
],
[
2.1958298126773745,
7.609729080947467,
7.531519239323341
],
[
3.3174007822233595,
9.613620918875633,
7.428110460301441
],
[
5.52624947594475,
9.732530856322313,
7.75865968908341
],
[
0.037745099491643695,
11.561699735566581,
7.568129813334634
],
[
2.273719814671402,
11.584400303023584,
7.991169019175135
],
[
3.304480468109374,
13.503999311645744,
7.193979804789215
],
[
5.547950293111445,
13.542699906887684,
7.6753002282576945
],
[
20.087648662546684,
15.44030038598306,
7.207030870953242
],
[
2.2349307103494365,
15.506199419203389,
7.635459072825404
],
[
3.4127592581027755,
17.420099650013793,
7.162800469779597
],
[
5.621849340224241,
17.441800467180485,
7.70951904553825
],
[
6.7633891651663856,
0.0048599531214992085,
7.333850301642363
],
[
9.005410659768009,
19.337850025805384,
7.765680068385574
],
[
9.982480498319418,
1.9037096171872607,
7.071219722361346
],
[
12.24659908937786,
1.9304695329055157,
7.681210220919518
],
[
6.6575705252837425,
3.8207096773686215,
7.480950381077741
],
[
8.944610956499254,
3.9036809051842165,
7.384529796237997
],
[
10.123099299212797,
5.845759208563313,
7.0372805133108765
],
[
12.331400845894018,
5.858830390427345,
7.6395405483566625
],
[
6.7189495607126775,
7.82071058889255,
7.18280955657577
],
[
8.950420370661046,
7.727430064823776,
7.673749307787217
],
[
9.926009693691999,
9.720620350348637,
7.238540103442961
],
[
12.195300031222033,
9.65782919277927,
7.585220112059906
],
[
6.64449934341971,
11.620900240684842,
7.313980013176233
],
[
8.792679085922385,
11.538200574819328,
7.966139053657412
],
[
10.097200335454806,
13.444599661097419,
7.472340861475085
],
[
12.383399930410059,
13.74870076751123,
7.796690431515141
],
[
6.657220512103634,
15.495099575939962,
7.209149054163895
],
[
8.925670013373411,
15.488099312337805,
7.669599438875936
],
[
10.115799311680545,
17.435999099298698,
7.106180808972131
],
[
12.370099429565956,
17.423599781814872,
7.672669094696882
],
[
13.460599688882356,
0.0027638971808526132,
7.197049460610162
],
[
15.722199794300021,
0.11917747625676414,
7.700219557425381
],
[
16.774200615374543,
2.1240791223252407,
7.382439775007352
],
[
19.030399655340542,
2.109809044740839,
7.605249314556085
],
[
13.37369986485555,
3.8731995849648135,
7.170460528341961
],
[
15.529499434520575,
3.9297709680922646,
8.021710686494556
],
[
16.728799480460538,
5.775740479981714,
7.423039292329876
],
[
18.990999033738387,
5.8644708327090855,
7.65869069476257
],
[
13.49970058655442,
7.756800998402835,
7.181759517035446
],
[
15.68440038241836,
7.748119062280158,
7.875280459869384
],
[
16.756699956369143,
9.674629825424452,
7.266619609081623
],
[
18.96299999089975,
9.607449422113728,
7.83033997448552
],
[
13.345099362586726,
11.677700942792363,
7.4720109639949825
],
[
15.604299664993649,
11.608400344700986,
7.5532401721900415
],
[
16.83249993713253,
13.498499679264048,
7.1500591853956665
],
[
19.033300339281435,
13.487399836000623,
7.747909859000092
],
[
13.603000740796285,
15.574799990934551,
7.125159971927985
],
[
15.745499809617208,
15.406499975262633,
7.885730566022608
],
[
16.748299640046554,
17.423700360314903,
7.511540326077177
],
[
19.020299562367423,
17.391100856884847,
7.7866708013420505
]
] |
[
true,
true,
true
] |
Si60
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 60
| 1
| 0
|
[
0,
0,
0
] |
[
"Silicene_Fan_2021_226"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4646635837746646847296850
|
464663583774664684729685090494724509356527663596548345081814967127243438837552802240264855909577845687825392863729399078521753889198368718283984621022163
| 2025-04-16T16:23:19
|
DS_yg0yzoiwoux8_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -266.031
|
[
[
-0.705578,
-0.0724521,
-0.535004
],
[
1.84368,
0.49183,
-0.0562681
],
[
0.343667,
-0.241637,
-0.0382143
],
[
-0.728521,
-2.39118,
0.0159462
],
[
-0.261321,
-0.659276,
0.15803
],
[
0.952502,
0.63798,
-0.102159
],
[
-1.61244,
-0.416154,
0.421956
],
[
1.28795,
-1.65003,
0.831245
],
[
-1.10469,
0.696856,
0.780153
],
[
0.578405,
0.865082,
-0.452819
],
[
0.857427,
-1.67608,
-0.102945
],
[
-0.66599,
-0.236534,
-0.130585
],
[
-0.734757,
1.82601,
-0.552841
],
[
-0.537805,
-0.0540037,
0.595508
],
[
2.0972,
-0.685199,
-0.67974
],
[
-1.10977,
0.118055,
0.20745
],
[
0.386812,
-0.577773,
-0.129019
],
[
-0.104678,
1.84841,
0.426534
],
[
-0.950698,
-0.716008,
0.184018
],
[
0.782694,
-0.343388,
-0.0367946
],
[
-2.35655,
0.747324,
-0.0143641
],
[
0.128682,
0.309644,
0.102536
],
[
0.913755,
0.42927,
-0.224698
],
[
-0.453307,
-1.39856,
0.0305624
],
[
-1.25777,
2.09438,
-0.435971
],
[
1.38248,
-1.26424,
-0.0563169
],
[
-0.979125,
0.414056,
-0.115396
],
[
0.768211,
0.057528,
0.124806
],
[
1.02415,
1.36617,
-0.350476
],
[
-0.464805,
-0.27891,
0.343265
],
[
-0.535661,
1.02497,
0.120449
],
[
-0.241191,
-1.27704,
0.391686
],
[
-0.102726,
-0.106231,
-0.155627
],
[
1.2249,
-0.179389,
-0.275222
],
[
0.844093,
0.680022,
0.284377
],
[
-0.897244,
-1.22832,
-0.311803
],
[
-0.180584,
0.878894,
0.251632
],
[
0.785733,
0.113501,
0.0599918
],
[
0.113563,
-0.85431,
-0.396921
],
[
1.3147,
-0.869386,
0.19662
],
[
0.210697,
0.139501,
0.6693
],
[
-0.0231951,
0.890666,
0.0888823
],
[
-2.31991,
-0.291906,
-0.566131
],
[
0.527775,
-0.325557,
0.260939
],
[
-1.01336,
1.55525,
-0.519644
],
[
2.03308,
-0.680921,
0.586267
],
[
-1.79896,
0.979789,
-0.699035
],
[
1.80762,
0.137371,
0.186445
],
[
0.361817,
0.61166,
-0.0812433
],
[
-0.493823,
-0.237347,
-0.138317
],
[
0.311278,
-0.246747,
0.0185455
],
[
-0.114597,
-1.65864,
-0.266146
],
[
0.918923,
1.60964,
0.223664
],
[
-0.0961795,
-0.440699,
-0.18469
],
[
-0.626876,
0.682974,
0.561412
],
[
-0.413345,
-0.609478,
-0.138734
],
[
-1.13032,
1.27494,
-0.409206
],
[
0.846142,
-1.44189,
-0.124269
],
[
0.322989,
-0.221343,
-0.0288381
],
[
-0.955136,
0.848832,
0.187218
]
] |
[
[
-0.0312977,
-0.018097,
-0.0210368
],
[
-0.018097,
-0.0524048,
-0.0502998
],
[
-0.0210368,
-0.0502998,
-0.110547
]
] | true
| null | null | null | null | null | 2.499748
| 1.302242
| null |
CO_1303110399202513479902928
|
13031103992025134799029286630231585276345376471097064726897270594264161829334786131942133289705302863584953885880094609281929129585207784554974717394367999
|
6201980898403937892779393993674095075025557966650638182408910664408140886188674081706561856430304839606235149435399669117201388703981539042056644695653369
|
[
[
19.9146,
0,
0
],
[
0,
19.1628,
0
],
[
0,
0,
15
]
] |
[
[
19.8777,
0.08441,
8.11471
],
[
2.10438,
18.9873,
8.43074
],
[
3.2709,
1.84434,
8.24878
],
[
5.60791,
1.9321,
8.57877
],
[
0.0108276,
4.17584,
7.64032
],
[
2.14179,
3.82698,
8.23448
],
[
3.24661,
5.76082,
7.44398
],
[
5.38959,
5.7516,
7.72822
],
[
0.0248056,
7.73267,
7.62017
],
[
2.1527,
7.56284,
8.40816
],
[
3.27036,
9.59398,
7.79803
],
[
5.59256,
9.5137,
7.63027
],
[
0.210503,
11.3332,
7.82492
],
[
2.40806,
11.6024,
7.74288
],
[
3.10708,
13.5096,
6.89857
],
[
5.45754,
13.3363,
7.05428
],
[
0.0216014,
15.4226,
7.09591
],
[
2.26242,
15.4421,
7.3602
],
[
3.41631,
17.5263,
7.19389
],
[
5.53151,
17.1959,
7.89752
],
[
6.89687,
19.0467,
8.18769
],
[
9.05477,
19.1011,
8.05255
],
[
9.69222,
2.02102,
7.57392
],
[
11.9686,
1.86624,
7.28506
],
[
6.62637,
3.76306,
8.10253
],
[
8.69473,
4.08885,
7.61128
],
[
10.1456,
5.70822,
7.16942
],
[
12.3242,
5.52349,
7.11943
],
[
6.57425,
7.48253,
7.17726
],
[
8.89682,
7.56797,
6.98316
],
[
9.98727,
9.45647,
6.56393
],
[
12.1907,
9.53881,
7.11281
],
[
6.47937,
11.3569,
6.64916
],
[
8.6465,
11.2942,
7.23022
],
[
9.77819,
13.2394,
6.80906
],
[
12.1533,
13.4153,
7.22554
],
[
6.50845,
15.3084,
6.85901
],
[
8.66474,
15.1588,
7.43151
],
[
9.93827,
17.0926,
7.74094
],
[
12.018,
17.2498,
6.94597
],
[
13.1488,
0.0390027,
6.43617
],
[
15.3561,
0.0662738,
7.39614
],
[
16.8216,
1.95326,
7.69627
],
[
18.9645,
2.15957,
8.035
],
[
13.3772,
3.50187,
7.13521
],
[
15.4334,
3.80796,
7.67518
],
[
16.6997,
5.6697,
7.70885
],
[
18.7131,
5.93217,
8.43515
],
[
13.3576,
7.52686,
7.20731
],
[
15.5919,
7.72002,
7.76443
],
[
16.5562,
9.80648,
7.5406
],
[
18.7395,
9.72109,
8.35082
],
[
13.2352,
11.4188,
6.64837
],
[
15.3958,
11.7901,
7.51781
],
[
16.8653,
13.4437,
6.81867
],
[
19.0147,
13.4397,
7.72793
],
[
13.3979,
15.2708,
7.07352
],
[
15.6132,
15.4966,
7.24775
],
[
16.6718,
17.4553,
7.0631
],
[
18.8625,
17.2493,
7.74647
]
] |
[
true,
true,
true
] |
Si60
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 60
| 1
| 0
|
[
0,
0,
0
] |
[
"Silicene_Fan_2021_427"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4651120093383712327153686
|
4651120093383712327153686771688094523053845870874652573464320461795438214341239598718900297316221292699796311709868531874847761624501404966025738200973293
| 2025-04-16T18:34:51
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -597.90096
|
[
[
-1.52176,
-0.662289,
-0.00230977
],
[
-0.40419,
0.726879,
0.056703
],
[
0.296887,
0.0243469,
0.378885
],
[
-0.699908,
0.264933,
-1.45273
],
[
1.38335,
-2.06069,
0.177061
],
[
-0.679086,
0.751125,
-1.0435
],
[
0.171961,
-0.757819,
0.63
],
[
0.683007,
-0.290132,
0.0196442
],
[
-2.01273,
0.731813,
1.6121
],
[
0.574147,
0.0117607,
0.254412
],
[
0.542759,
-0.467006,
0.28309
],
[
-0.335432,
-0.540248,
0.350094
],
[
0.770416,
0.232599,
0.32864
],
[
-0.497629,
-0.237767,
0.373466
],
[
0.25222,
0.74654,
-0.546676
],
[
-0.172126,
-1.6266,
0.18439
],
[
0.987853,
0.170321,
-0.902677
],
[
0.019123,
-0.7449,
0.927884
],
[
1.15475,
0.0159414,
0.605997
],
[
-1.18895,
1.46948,
-0.0613584
],
[
-0.713306,
1.81009,
0.789561
],
[
-0.938525,
1.86052,
-1.91598
],
[
-1.09639,
-0.118898,
-1.56653
],
[
1.15035,
1.33296,
0.593687
],
[
0.845238,
1.11385,
0.25709
],
[
-0.387087,
0.226626,
-1.92849
],
[
-0.980817,
-0.856163,
0.0442217
],
[
-0.937195,
-0.330668,
0.973894
],
[
1.8225,
0.962071,
-0.030723
],
[
-1.93911,
1.07979,
-0.374625
],
[
0.86007,
0.00687763,
-0.110836
],
[
-0.315627,
0.716163,
-0.084441
],
[
1.89423,
1.82631,
-0.519384
],
[
0.0367476,
-1.28525,
-0.601505
],
[
0.424304,
-0.0582059,
-0.317724
],
[
-1.30123,
0.0952969,
1.3718
],
[
-0.3759,
-0.328058,
-1.20683
],
[
0.916277,
-0.0994666,
0.175668
],
[
0.0442863,
-0.056995,
-0.196501
],
[
-0.111994,
-0.790026,
-1.57192
],
[
-0.995147,
-0.509504,
-0.548239
],
[
1.29381,
0.745019,
1.02678
],
[
-1.38136,
-0.458515,
-0.904904
],
[
0.942658,
0.680787,
-0.631877
],
[
-0.510792,
-1.52333,
-1.34843
],
[
0.439568,
2.08423,
0.623457
],
[
-0.397204,
-0.572441,
0.752429
],
[
1.48124,
-0.518357,
-0.291958
],
[
0.989935,
-1.40115,
-1.05712
],
[
0.371522,
0.497004,
0.793288
],
[
0.365582,
-0.331526,
0.612788
],
[
0.417407,
0.202593,
-0.534932
],
[
-0.694797,
0.572354,
-1.37635
],
[
1.00701,
-0.757776,
0.545184
],
[
-0.566341,
-2.44139,
-0.118705
],
[
0.970809,
0.954293,
1.54184
],
[
-0.509727,
0.0833526,
0.607203
],
[
0.0130891,
0.2842,
-1.23378
],
[
-0.910707,
-0.0455232,
0.938393
],
[
-0.872706,
-0.324097,
1.96804
],
[
0.742953,
-1.78613,
0.877876
],
[
1.23336,
0.832778,
-0.157472
],
[
-0.175287,
-0.806502,
-0.598552
],
[
1.05128,
-0.304743,
0.798913
],
[
0.586632,
-0.225903,
-0.0748485
],
[
0.225006,
0.00520644,
-0.268104
],
[
0.172557,
1.15911,
0.0438597
],
[
-0.216492,
-1.23952,
1.03753
],
[
-0.0391577,
0.445294,
-0.706006
],
[
0.0695235,
0.851487,
-0.156565
],
[
-0.50579,
0.648626,
1.03605
],
[
-0.660672,
-0.315735,
-1.2584
],
[
2.3391,
-0.0785,
0.785145
],
[
-0.949913,
-0.329091,
0.307862
],
[
0.864642,
-0.689828,
0.497031
],
[
-0.970703,
0.44746,
-0.200001
],
[
0.823036,
-0.0282365,
-0.0978013
],
[
0.198882,
0.348327,
-0.874917
],
[
-0.107927,
-0.104915,
0.175731
],
[
0.538752,
0.644235,
-0.484544
],
[
-0.043778,
-0.915851,
0.664821
],
[
-0.2956,
0.462896,
0.985415
],
[
-0.140498,
1.29763,
-0.341895
],
[
0.996265,
-0.124737,
0.435749
],
[
0.166505,
-0.950465,
-0.262667
],
[
-0.425461,
-0.166046,
-0.274491
],
[
-1.06629,
-0.762852,
-1.30326
],
[
-0.683851,
1.38894,
0.264362
],
[
-0.392446,
-0.159911,
0.313196
],
[
-0.995285,
-0.245017,
-0.78074
],
[
0.393561,
-0.830697,
0.757273
],
[
1.15207,
0.244578,
0.560807
],
[
-0.00775638,
-0.945644,
0.722277
],
[
0.673311,
-0.00749367,
0.657976
],
[
-0.369424,
-0.428163,
0.923498
],
[
0.288425,
0.141843,
0.521582
],
[
-0.183089,
-0.269947,
-0.574507
],
[
-0.838712,
-1.01593,
0.906057
],
[
0.512224,
1.15893,
0.0236385
],
[
-0.595775,
-0.503355,
-0.563468
],
[
-1.11035,
1.60639,
1.38377
],
[
0.264811,
-0.215044,
-0.67572
],
[
-0.611027,
2.20738,
0.335679
],
[
-0.905113,
0.779972,
0.0919732
],
[
-1.3917,
0.834817,
-0.652502
],
[
-0.114652,
0.564605,
1.68733
],
[
0.167706,
0.0355564,
-1.29713
],
[
-0.737118,
0.0287492,
0.910451
],
[
0.556236,
1.08144,
-0.529321
],
[
-1.16,
0.229775,
0.571393
],
[
0.404393,
-0.453654,
-0.225407
],
[
-0.523587,
-0.812531,
0.190204
],
[
-1.27613,
-0.58615,
-0.46439
],
[
1.28902,
0.463546,
2.11418
],
[
1.32323,
-0.0661611,
0.299296
],
[
-1.89092,
-0.739887,
1.50161
],
[
0.0969766,
-0.017933,
0.30367
],
[
-0.833069,
-1.0754,
-0.714589
],
[
-0.741376,
-0.613217,
-2.00705
],
[
1.63263,
-0.759877,
-0.413858
],
[
1.34919,
0.791687,
-1.61169
],
[
0.15864,
-2.20285,
0.576972
],
[
-0.378446,
2.15585,
0.505276
],
[
1.37566,
-1.35889,
-2.01134
],
[
0.15865,
1.81597,
-0.712432
],
[
-1.916,
-1.00706,
0.599381
],
[
0.134835,
-0.46292,
1.37803
],
[
-0.542136,
-0.421144,
-0.34497
],
[
0.0903907,
0.659022,
-0.676408
],
[
-0.566337,
-0.0899525,
1.68142
],
[
-0.247402,
0.834895,
-0.481247
],
[
2.55334,
-1.36637,
-1.32213
],
[
0.0263062,
-0.884655,
0.3632
],
[
0.091316,
0.93128,
0.755208
],
[
0.833627,
-0.0163415,
-0.887261
],
[
-1.05175,
-0.524519,
-1.7254
],
[
-2.17253,
-1.7176,
-1.90352
],
[
2.04361,
2.75411,
2.68236
],
[
1.42264,
-1.64849,
0.300166
],
[
1.05121,
-0.205076,
-1.93009
],
[
-0.483065,
0.564946,
0.749498
],
[
0.942048,
-0.227625,
-0.815062
],
[
-0.0280343,
1.2159,
0.505757
],
[
-2.32522,
-1.01003,
0.279607
]
] |
[
[
0.00897581,
-0.0105807,
-0.0113045
],
[
-0.0105807,
0.0184299,
-0.00111551
],
[
-0.0113045,
-0.00111551,
0.0140552
]
] | true
| null | null | null | null | null | 4.353908
| 1.458075
| null |
CO_8535852271036524610514590
|
8535852271036524610514590418608571440627555717008570892106743856771540070403496288580926400700727582146592320779840784203609283516500621017801513482222056
|
5661938594356916731952444080885668818776175216613126576561213574790639869809417109385724942979649675194222562394310481739918604395573406614746657900056233
|
[
[
16.35,
0,
0
],
[
0,
16.35,
0
],
[
0,
0,
20.9
]
] |
[
[
-0.350642,
0.393234,
-0.10774
],
[
1.53746,
1.45162,
0.462851
],
[
2.10832,
3.13147,
-1.0774
],
[
4.05115,
3.45925,
0.504631
],
[
2.66633,
0.151303,
1.91906
],
[
4.22347,
1.13144,
3.40981
],
[
-0.270347,
2.3664,
1.87122
],
[
1.12485,
3.89352,
2.97206
],
[
0.0241162,
-0.665363,
4.52615
],
[
1.04612,
1.05204,
5.67694
],
[
2.43711,
2.55783,
4.40336
],
[
3.56379,
4.00645,
5.93253
],
[
3.09126,
1.661,
8.68589
],
[
2.46115,
-0.0256859,
7.19541
],
[
-0.149635,
2.20717,
7.30591
],
[
1.60407,
3.38898,
8.25439
],
[
0.503057,
4.57838,
0.0144419
],
[
0.972449,
6.86707,
-0.159154
],
[
1.85867,
-7.48585,
-0.793887
],
[
4.1314,
-7.17476,
0.315256
],
[
2.57923,
4.90119,
1.38797
],
[
4.05794,
6.3292,
3.09705
],
[
0.146872,
7.72222,
1.91682
],
[
1.32445,
-7.42437,
3.39727
],
[
0.112733,
5.22039,
4.61319
],
[
1.51636,
6.79176,
6.35356
],
[
3.05547,
7.9264,
4.71111
],
[
4.43811,
-6.89018,
5.84619
],
[
2.52578,
5.30731,
7.7352
],
[
5.02365,
5.79331,
8.15443
],
[
0.125078,
-7.90905,
7.31161
],
[
0.881903,
-6.41172,
8.91287
],
[
-0.0695039,
-6.17867,
-1.00732
],
[
1.17337,
-4.49638,
0.708991
],
[
3.20355,
-3.63472,
-0.0760551
],
[
3.97184,
-1.41148,
0.209
],
[
2.70339,
-5.9082,
2.11437
],
[
4.02684,
-4.30819,
3.21618
],
[
0.0060495,
-2.91406,
2.01269
],
[
1.64174,
-1.57567,
3.33065
],
[
-0.114777,
-5.89978,
4.52567
],
[
1.19824,
-4.54504,
5.74575
],
[
2.8486,
-3.02714,
4.78192
],
[
3.88569,
-1.50291,
6.11463
],
[
2.69863,
-5.67911,
7.45254
],
[
3.21446,
-3.57991,
7.80998
],
[
-0.0995061,
-3.2887,
7.29556
],
[
1.27803,
-1.79857,
8.44494
],
[
6.09381,
-0.741015,
-0.0627836
],
[
6.99935,
1.28212,
0.351559
],
[
7.61439,
3.0024,
-1.21306
],
[
-7.0144,
3.26493,
0.660879
],
[
-8.09183,
-0.346882,
2.03284
],
[
-6.74236,
0.947434,
3.30995
],
[
5.53225,
2.45297,
1.81297
],
[
6.63786,
3.61778,
3.25313
],
[
5.50269,
-0.349236,
4.65688
],
[
6.46732,
1.3313,
6.11313
],
[
-8.16696,
2.35563,
4.46669
],
[
-6.8103,
3.58984,
5.89487
],
[
7.83168,
-0.0713841,
7.20153
],
[
-6.54258,
0.136621,
8.4282
],
[
4.84088,
2.63987,
7.37154
],
[
6.36123,
4.07153,
8.28731
],
[
5.81112,
4.44604,
-0.604365
],
[
6.96562,
6.05861,
0.59471
],
[
-7.23909,
6.4868,
-0.319582
],
[
-6.81223,
-7.19928,
0.322048
],
[
-8.08321,
4.79537,
2.15893
],
[
-6.66124,
6.14554,
3.42804
],
[
5.60176,
7.68386,
1.55835
],
[
6.96575,
-7.05071,
2.96485
],
[
5.03327,
4.91716,
4.44495
],
[
6.85685,
6.44216,
5.39444
],
[
-8.08839,
7.91077,
4.23689
],
[
-6.67428,
-7.15458,
5.70547
],
[
7.99634,
5.15538,
7.02742
],
[
-7.31447,
6.79701,
8.59228
],
[
5.74632,
7.79679,
7.008
],
[
7.28061,
-7.83521,
8.63743
],
[
4.6665,
-5.12417,
-1.22919
],
[
6.47218,
-4.4884,
0.210651
],
[
7.67021,
-2.7492,
-0.684684
],
[
-6.96754,
-1.64319,
0.444627
],
[
8.14861,
-5.57667,
1.54512
],
[
-6.74205,
-4.34196,
3.01662
],
[
5.38829,
-2.90476,
1.82003
],
[
6.78939,
-1.74437,
3.14702
],
[
5.67917,
-5.632,
4.30776
],
[
7.04788,
-4.388,
5.78765
],
[
-8.15329,
-3.00753,
4.2872
],
[
-7.23914,
-1.64015,
5.86914
],
[
8.15343,
-5.98431,
7.10924
],
[
-7.87861,
-3.72209,
7.73436
],
[
5.46443,
-2.96527,
6.87416
],
[
6.94872,
-2.01954,
8.34244
],
[
-4.65743,
-1.08116,
-0.0989406
],
[
-3.55982,
1.01005,
0.196815
],
[
-1.97029,
1.64138,
-1.29223
],
[
-1.55224,
3.58546,
0.393986
],
[
-2.7157,
-0.29412,
2.05838
],
[
-1.36343,
0.966547,
3.4876
],
[
-5.23847,
1.74708,
1.66393
],
[
-3.95372,
3.41097,
3.11132
],
[
-5.44704,
-0.492102,
4.84059
],
[
-4.0867,
0.930953,
5.96139
],
[
-2.68869,
2.35075,
4.81914
],
[
-1.12982,
3.75733,
5.82797
],
[
-2.74263,
-0.231124,
7.62282
],
[
-1.5525,
1.3697,
8.9151
],
[
-5.53797,
2.21081,
7.49834
],
[
-3.29897,
2.9808,
8.27145
],
[
-5.57009,
4.70182,
-0.817733
],
[
-4.56976,
6.43176,
0.181914
],
[
-3.77454,
-7.82074,
-0.35879
],
[
-1.3529,
-7.25765,
0.379962
],
[
-2.89642,
5.10593,
1.68406
],
[
-1.28933,
6.48624,
3.22654
],
[
-5.48739,
7.87516,
2.23404
],
[
-4.10539,
-6.90014,
3.13889
],
[
-5.30997,
4.82665,
4.82591
],
[
-4.05604,
6.63017,
5.92243
],
[
-2.74418,
7.76043,
4.42691
],
[
-1.68788,
-6.973,
6.04186
],
[
-2.54988,
4.90251,
7.3191
],
[
-1.6711,
7.19966,
7.78153
],
[
-5.52279,
7.88525,
7.16807
],
[
-3.49262,
-7.7379,
8.43117
],
[
-5.21078,
-6.17283,
-0.959206
],
[
-4.08258,
-4.31257,
0.0479237
],
[
-2.95438,
-2.57844,
-0.943008
],
[
-1.60814,
-1.57908,
0.745357
],
[
-2.73828,
-5.57237,
1.54712
],
[
-1.44872,
-4.43837,
3.16554
],
[
-5.38553,
-2.92243,
1.82526
],
[
-4.05196,
-1.58737,
3.45354
],
[
-5.42964,
-5.62998,
4.46167
],
[
-4.30752,
-4.60718,
5.88954
],
[
-2.93883,
-2.97451,
4.79605
],
[
-1.62063,
-1.79579,
6.40704
],
[
-2.85007,
-5.69351,
7.4361
],
[
-1.2174,
-4.75644,
8.98428
],
[
-5.66912,
-3.17667,
7.14757
],
[
-4.49538,
-1.35463,
8.3666
]
] |
[
true,
true,
true
] |
Si144
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 144
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_2134"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4648104768747910759710673
|
4648104768747910759710673459413070515328084347669729762235026915538724058167306841397405646961858234500721981947453810417576872665432862122579109650421475
| 2025-04-16T21:14:40
|
DS_yg0yzoiwoux8_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -268.0962
|
[
[
0.194632,
-1.0838,
0.102469
],
[
-0.395983,
-0.211542,
0.0137346
],
[
-0.398093,
-0.461406,
-0.109582
],
[
-1.07984,
-0.00254853,
0.660449
],
[
-0.775477,
0.123064,
-0.151677
],
[
0.26279,
1.0032,
0.22571
],
[
-0.290437,
-1.28266,
-0.300696
],
[
-0.672659,
-0.0811674,
0.235339
],
[
1.95084,
-0.601168,
-0.0707255
],
[
-1.03064,
0.653981,
-0.211824
],
[
0.106277,
-0.400644,
0.113768
],
[
-0.436981,
-0.121552,
0.036865
],
[
-0.460078,
0.174663,
-0.336911
],
[
0.814297,
-0.354665,
0.136395
],
[
-0.0987861,
-0.294651,
-0.234743
],
[
1.39191,
-0.321874,
-0.273161
],
[
-0.502166,
0.569432,
0.121727
],
[
0.0292198,
0.745639,
0.0834994
],
[
-0.48372,
0.291797,
-0.127072
],
[
0.900247,
0.344867,
-0.206486
],
[
-0.176195,
-2.21753,
-0.408099
],
[
0.689142,
-1.05451,
0.296743
],
[
0.509113,
0.606428,
0.193333
],
[
-0.554369,
-0.665408,
-0.193117
],
[
-0.0934087,
1.5282,
-0.468076
],
[
1.27619,
0.670189,
-0.131283
],
[
-0.163722,
-1.34248,
-0.113042
],
[
0.64037,
0.143528,
-0.224622
],
[
1.57086,
0.676942,
-0.13142
],
[
-2.20397,
1.88157,
0.339641
],
[
1.31382,
-1.86471,
-0.22525
],
[
-0.402086,
0.4868,
-0.313993
],
[
-0.881675,
0.334959,
0.126811
],
[
-0.314641,
2.53866,
0.205145
],
[
-0.145269,
-1.36137,
-0.102911
],
[
-0.541027,
-1.23542,
0.280428
],
[
-0.64673,
0.0438576,
0.64834
],
[
-0.233951,
1.05115,
-0.0554464
],
[
0.33437,
-0.283192,
0.366191
],
[
-1.20826,
-0.550082,
-0.469839
],
[
0.286432,
-0.180365,
-0.199809
],
[
0.326677,
1.16004,
-0.0544634
],
[
0.142403,
-0.786076,
0.436125
],
[
-0.302583,
0.787787,
-0.234921
],
[
-2.28108,
0.45279,
-0.331463
],
[
2.04079,
0.263235,
0.571385
],
[
0.28529,
-0.390215,
-0.120855
],
[
0.186853,
-1.2166,
0.442649
],
[
-0.00223748,
0.238931,
0.308696
],
[
0.598466,
0.592128,
-0.406708
],
[
0.562896,
0.572368,
0.322381
],
[
-1.44264,
0.941744,
-0.129573
],
[
-0.165383,
0.0426798,
-0.028308
],
[
0.043461,
-0.825979,
0.314252
],
[
0.548226,
-0.272219,
0.107235
],
[
-0.535385,
-0.602172,
0.0597211
],
[
0.153789,
0.799039,
-0.0515139
],
[
0.268203,
-0.0999491,
0.224072
],
[
-0.413899,
-0.0846951,
-0.394488
],
[
1.9058,
0.530961,
-0.161023
]
] |
[
[
-0.00737821,
-0.0339233,
0.0141475
],
[
-0.0339233,
-0.00341616,
-0.00108369
],
[
0.0141475,
-0.00108369,
-0.0445234
]
] | true
| null | null | null | null | null | 2.917729
| 1.100202
| null |
CO_1508557099055121805010759
|
1508557099055121805010759937827662402728392149442498598205561863503408743098282281042675106709103753533266243586155336832763635964163264177863905868738332
|
11765532874196914026528519894141465860031022714766598288578237614957737575711394488290268377875889081152382689243122477853412282635607066500383091766620630
|
[
[
20.31690006012506,
0,
0
],
[
0,
19.54989644905522,
0
],
[
0,
0,
15.000007948190452
]
] |
[
[
20.268698214732414,
0.03092841696152838,
7.515719096291733
],
[
2.28449928853066,
19.54855756534126,
7.830090617682074
],
[
3.393269729031913,
1.9969806139497885,
7.613880198932227
],
[
5.621340859335582,
1.9136508483531856,
7.9402407230480465
],
[
0.026757357379184707,
3.999940491587272,
7.636700141079761
],
[
2.2926890309448966,
3.9578804450828007,
7.667789061551764
],
[
3.536489652625753,
5.982099926943199,
7.802670929360927
],
[
5.803941030315962,
5.746409664415705,
7.597819689434699
],
[
20.227477256200427,
7.925019301523,
7.522689824702361
],
[
2.3478006540479917,
7.877500103972374,
7.847709433414212
],
[
3.4283692055757853,
9.868300316923872,
7.419979768138406
],
[
5.771929722581229,
9.763920211174973,
7.591870901097094
],
[
20.216211535117086,
11.735299499358998,
7.651110918292407
],
[
2.139588998851818,
11.77489916926619,
7.682159204964289
],
[
3.3295904691734632,
13.678600831659931,
7.272099147670774
],
[
5.571119514076959,
13.731099701415292,
7.589560869560257
],
[
0.04461591253203463,
15.697300211773994,
7.268750922540865
],
[
2.24842053740389,
15.56119932996122,
7.843969092113144
],
[
3.4251997691664062,
17.532600966735313,
7.520530138225971
],
[
5.686190372637495,
17.54440102229023,
7.575739282449355
],
[
6.707559540770097,
0.15972537320268518,
7.2720402286605985
],
[
8.943279983946402,
0.09574745491335139,
7.4516009913919845
],
[
10.23789926774765,
1.882399392680701,
7.077660319025358
],
[
12.465299940349334,
2.1530306599315967,
7.84262004994915
],
[
6.773530546955329,
3.6847298822244494,
7.471369335150486
],
[
8.971999953871396,
3.697990722893693,
7.567189930904054
],
[
10.222399504691781,
5.643510660681191,
7.060969985625966
],
[
12.396299684365138,
5.691789710294066,
7.668429043903658
],
[
6.835070437237448,
7.698790619353508,
7.409250413216654
],
[
9.311009779964648,
7.571619015117161,
7.470989409119362
],
[
10.197200453547206,
9.733499716714949,
7.362899437419485
],
[
12.487599769855327,
9.71562084466204,
7.776289434632854
],
[
6.8672605336927095,
11.728099189977693,
7.14385074773124
],
[
9.095110209785723,
11.567999985813898,
7.519410677032658
],
[
10.26099958311601,
13.719399198670668,
7.255559159331825
],
[
12.535600477937379,
13.838399345702832,
7.42385013759986
],
[
6.832469874029751,
15.601999728661964,
6.818660477058884
],
[
9.049299663530153,
15.579600346345677,
7.538839728560156
],
[
10.161499596761557,
17.657899352786117,
7.218950137113486
],
[
12.481000840715799,
17.730999559202445,
7.931029040560786
],
[
13.493700787592745,
0.1556457396706121,
7.459260462714652
],
[
15.757600771152445,
19.528397105411596,
7.712329801553574
],
[
16.97300039823925,
1.9849591041842125,
7.193480871198113
],
[
19.19680091615028,
1.9654406582964503,
7.9338896600892514
],
[
13.738700253727787,
3.8727709190409305,
7.082780177840511
],
[
15.795900159455785,
3.883380404252328,
7.673189293587745
],
[
16.779500210376614,
5.971329938221326,
7.509319272772794
],
[
19.078201012049302,
6.016090100743789,
7.395640121866376
],
[
13.405799719482614,
7.699290415094987,
7.110470080932455
],
[
15.488300260855487,
7.764290273457345,
8.081199375665193
],
[
16.78260056932579,
9.61462959784317,
7.373919324012097
],
[
19.11910096356034,
9.7418296457396,
8.008259672759339
],
[
13.564299983611672,
11.74339984741297,
7.21988065113624
],
[
15.84160099445103,
11.804100649722606,
7.366509750560169
],
[
16.910700655894885,
13.789500630638122,
6.972540678114272
],
[
19.177599413903458,
13.802200724865708,
7.572840060810775
],
[
13.464099064205142,
15.8153007673232,
7.033599057864966
],
[
15.681800448718125,
15.654000834365858,
7.38958974902847
],
[
16.851999036551163,
17.591099417078432,
7.334240418194671
],
[
18.997299116009884,
17.5302990619585,
7.904509390912304
]
] |
[
true,
true,
true
] |
Si60
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 60
| 1
| 0
|
[
0,
0,
0
] |
[
"Silicene_Fan_2021_336"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1019685356331659922275492
|
10196853563316599222754928803822230775217612238191023637018245043768156969553494024975264669601934111945720987420672805302108474204891064106531156044249741
| 2025-04-16T21:51:46
|
DS_yg0yzoiwoux8_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -265.26
|
[
[
0.302141,
-0.901513,
0.545046
],
[
0.439373,
0.0642233,
0.0169718
],
[
-1.39722,
-1.06006,
0.258383
],
[
1.33195,
-0.583556,
-0.0103813
],
[
-2.46076,
0.867546,
-0.57522
],
[
2.08833,
0.533468,
0.0542124
],
[
-0.138429,
1.30332,
-0.0879546
],
[
-0.109903,
-0.944892,
-0.278493
],
[
-1.46839,
1.34703,
-0.266418
],
[
2.11628,
-1.73966,
0.224279
],
[
-2.00442,
0.291951,
-0.290475
],
[
2.44894,
-0.708591,
0.515184
],
[
-0.82025,
0.448534,
0.091512
],
[
0.490827,
-0.384902,
0.0165172
],
[
-0.377104,
1.06494,
-0.0223091
],
[
-0.0381066,
-0.378274,
-0.266717
],
[
0.167635,
0.00143069,
-0.206697
],
[
0.012243,
-1.3635,
-0.0861674
],
[
0.578782,
1.74285,
-0.250358
],
[
0.358921,
-0.344161,
-0.0138407
],
[
0.372078,
0.0989253,
-0.344474
],
[
-0.219731,
-1.8817,
0.339604
],
[
0.0715764,
0.544112,
-0.0796447
],
[
1.47048,
-0.205376,
-0.518111
],
[
-0.221699,
0.626363,
0.210176
],
[
-1.59579,
0.702541,
0.165331
],
[
1.13801,
1.05061,
-0.0540102
],
[
1.06126,
-1.18753,
-0.269731
],
[
0.0389421,
0.694707,
0.119575
],
[
-1.276,
-1.09412,
-0.120428
],
[
-0.553452,
0.914464,
0.265229
],
[
0.844097,
-0.143696,
-0.686113
],
[
0.184052,
0.351626,
0.156977
],
[
0.189943,
-0.0460092,
-0.965503
],
[
-2.13464,
-1.47873,
0.291236
],
[
0.662733,
-1.52339,
0.812193
],
[
-2.21101,
0.502452,
0.0890515
],
[
1.14924,
1.02023,
0.0441488
],
[
-1.83148,
0.220216,
-0.176742
],
[
0.76229,
-1.41064,
-0.157276
],
[
1.50714,
1.22988,
0.210575
],
[
-0.812766,
0.667578,
-0.85494
],
[
-2.43985,
0.0192118,
-0.0317386
],
[
2.08104,
0.585763,
0.594093
],
[
-2.38279,
-0.343807,
0.46131
],
[
1.81097,
0.284251,
0.353132
],
[
-0.406563,
-1.02671,
-0.192122
],
[
-0.149337,
-1.298,
0.153079
],
[
-1.10577,
0.940747,
0.231703
],
[
0.981554,
-0.159066,
0.38593
],
[
0.0851281,
0.475508,
0.0246438
],
[
0.285787,
-0.431398,
0.13297
],
[
0.542041,
-0.902646,
0.454749
],
[
-1.66356,
-1.16396,
-0.342244
],
[
-0.0225216,
2.77896,
-0.32504
],
[
0.882962,
-0.77253,
0.170062
],
[
1.11793,
2.69101,
0.133863
],
[
1.04602,
-0.774654,
0.337404
],
[
0.0958834,
-0.241562,
0.191942
],
[
-0.875021,
0.43019,
-0.577934
]
] |
[
[
-0.119248,
-0.145845,
-0.132195
],
[
-0.145845,
-0.182141,
-0.0856695
],
[
-0.132195,
-0.0856695,
-0.0752212
]
] | true
| null | null | null | null | null | 2.917057
| 1.45958
| null |
CO_4856750056633406019389553
|
485675005663340601938955385321859002643129673392442062918147153440565892240962819524824354683620992434982222914438260534062386293178317642853902815251987
|
8199153277615936835863321621318392100567580573200139547671939884363487899512707900909987499191029756509324706041167307472862464508733206591469323900876096
|
[
[
20.3169,
0,
0
],
[
0,
19.5499,
0
],
[
0,
0,
15
]
] |
[
[
20.2438,
0.0263652,
7.27531
],
[
2.21052,
0.0026412,
7.74144
],
[
3.37712,
2.10023,
7.73415
],
[
5.47067,
2.15505,
7.10017
],
[
20.3149,
3.61732,
7.97658
],
[
2.09895,
3.89764,
8.25145
],
[
3.37041,
5.79444,
7.74463
],
[
5.72754,
5.96998,
7.97904
],
[
0.136448,
7.63847,
7.79429
],
[
2.25509,
8.01639,
7.68587
],
[
3.46959,
9.87652,
7.17097
],
[
5.54963,
9.90624,
7.7175
],
[
0.0429438,
11.6694,
7.21708
],
[
2.24428,
11.7516,
7.7606
],
[
3.53957,
13.615,
7.61178
],
[
5.842,
13.7829,
7.89118
],
[
20.2913,
15.5552,
7.69897
],
[
2.23965,
15.543,
8.08914
],
[
3.2859,
17.414,
7.57518
],
[
5.60382,
17.5922,
7.412
],
[
6.57802,
0.142982,
7.52633
],
[
8.81883,
0.270956,
6.7496
],
[
10.3321,
1.79269,
7.28974
],
[
12.366,
2.09999,
8.20131
],
[
6.88507,
3.92041,
7.44728
],
[
9.20805,
3.7034,
7.44448
],
[
9.8417,
5.84596,
7.53624
],
[
12.1408,
6.05203,
7.72296
],
[
6.85354,
7.91471,
7.51571
],
[
9.18816,
8.07831,
7.98563
],
[
10.2848,
9.81874,
7.02116
],
[
12.4927,
9.85777,
7.55052
],
[
6.86767,
11.7745,
7.33542
],
[
9.19818,
11.8689,
7.697
],
[
10.3435,
13.8295,
6.68085
],
[
12.4696,
13.7293,
7.11915
],
[
7.02663,
15.6566,
7.21199
],
[
9.20891,
15.6799,
7.31069
],
[
10.1611,
17.8011,
6.99107
],
[
12.2873,
17.6861,
7.48192
],
[
13.4241,
0.0174725,
7.66466
],
[
15.8436,
19.3737,
8.16017
],
[
16.926,
1.79006,
7.25916
],
[
18.9339,
1.73134,
8.05059
],
[
13.5789,
4.08511,
7.29622
],
[
15.7487,
3.86819,
7.57582
],
[
16.9879,
5.91369,
7.57798
],
[
19.2729,
5.75953,
7.74943
],
[
13.4586,
7.74688,
6.92549
],
[
15.6592,
7.73888,
7.2987
],
[
17.012,
9.54369,
7.03976
],
[
19.2444,
9.662,
7.53999
],
[
13.6255,
11.7743,
6.74984
],
[
15.9342,
11.534,
7.39525
],
[
16.8302,
13.4762,
7.43281
],
[
19.0659,
13.6493,
7.49658
],
[
13.3451,
15.6267,
6.67413
],
[
15.5522,
15.6177,
7.32021
],
[
16.9806,
17.4836,
7.44572
],
[
19.3044,
17.5569,
8.10108
]
] |
[
true,
true,
true
] |
Si60
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 60
| 1
| 0
|
[
0,
0,
0
] |
[
"Silicene_Fan_2021_430"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1060406407550128822776478
|
10604064075501288227764786344337334470034099962525914428728026947435949267474054120299537462537927360558166586825595366438742037351966957334719088292721195
| 2025-04-16T16:03:23
|
DS_yg0yzoiwoux8_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -264.9012
|
[
[
0.119618,
0.261927,
0.0313577
],
[
0.50653,
1.17791,
-0.254579
],
[
0.226036,
-1.63505,
0.0444007
],
[
-0.365309,
-0.232962,
0.196607
],
[
1.03202,
-2.33127,
-0.16431
],
[
-1.49696,
-0.148143,
-0.0735934
],
[
0.683918,
-0.419763,
0.103827
],
[
0.921957,
0.410383,
-0.335241
],
[
0.868439,
1.48094,
-0.0906155
],
[
-0.753506,
1.07284,
0.310849
],
[
0.297761,
0.163312,
-0.500122
],
[
-1.00328,
-0.318341,
0.422876
],
[
-0.791896,
1.05634,
0.284379
],
[
1.33411,
-1.44498,
-0.262938
],
[
1.52563,
2.42142,
-0.00361183
],
[
0.147079,
-0.407098,
-0.0296421
],
[
0.389844,
1.31787,
0.263269
],
[
0.603723,
-0.619719,
0.436404
],
[
0.432219,
-0.214732,
-0.0195286
],
[
0.432653,
0.363668,
-0.295979
],
[
0.230269,
-0.0348615,
-0.0853438
],
[
-0.384343,
-0.057815,
0.0567716
],
[
0.585968,
-1.90881,
0.203828
],
[
1.02909,
0.855453,
0.858082
],
[
0.40663,
0.41565,
-0.201895
],
[
-1.47311,
0.957712,
-0.367806
],
[
-0.0931885,
0.407122,
0.016901
],
[
1.14613,
0.972476,
-0.171525
],
[
0.523138,
-1.90084,
0.353168
],
[
-0.940021,
-0.452177,
0.124066
],
[
1.35707,
-0.313094,
-0.0726247
],
[
-0.983041,
0.550631,
-0.00886425
],
[
0.43096,
0.74656,
-0.334436
],
[
-0.684867,
1.01079,
0.137305
],
[
1.11068,
-1.9637,
-0.295089
],
[
-1.20509,
0.820204,
-0.00912661
],
[
-1.79809,
0.092237,
0.117339
],
[
1.61503,
2.33611,
0.695477
],
[
-2.21052,
0.106411,
0.362304
],
[
1.02532,
-0.922318,
0.102492
],
[
0.0870202,
0.312417,
-0.793366
],
[
-0.532593,
-0.482864,
1.28104
],
[
-0.0808189,
-1.06582,
-0.622768
],
[
0.817995,
1.76339,
0.375413
],
[
-3.24342,
-0.685942,
-0.609806
],
[
1.90607,
1.11415,
0.0827377
],
[
-1.83442,
0.616566,
-0.0179812
],
[
-0.578095,
0.167082,
-0.342393
],
[
0.0681682,
-2.22624,
0.279424
],
[
0.978119,
-0.395832,
-0.779491
],
[
-1.22525,
-0.904876,
0.448713
],
[
-0.19214,
-1.60204,
0.084067
],
[
0.239606,
-0.810979,
-0.232635
],
[
0.936015,
0.885207,
0.28024
],
[
-0.504333,
-0.143987,
-0.26805
],
[
-1.94555,
-1.0776,
-0.646214
],
[
0.558235,
2.132,
-0.243628
],
[
-0.247334,
-1.71574,
0.133825
],
[
-0.82814,
1.24261,
-0.0415583
],
[
0.822292,
-0.793787,
0.0875951
]
] |
[
[
-0.0219271,
0.0168326,
-0.103332
],
[
0.0168326,
-0.000725721,
0.0128132
],
[
-0.103332,
0.0128132,
-0.000029244
]
] | true
| null | null | null | null | null | 3.370779
| 1.419732
| null |
CO_3790951740806976604773354
|
3790951740806976604773354764786421129992848257802595135422443600068590926372299674540734484669357498300267821170119633464060422564445328188626319382043912
|
9289562501406891106314602891580688182073386854371857916543567253580529688589444638615767009949520585709984358137840519104317909887126614038668658761780361
|
[
[
19.91459996677799,
0,
0
],
[
0,
19.162803903432152,
0
],
[
0,
0,
14.999995328576649
]
] |
[
[
19.81419851958548,
0.0031007032148273324,
8.271819849360751
],
[
2.1565201670424416,
19.13335021008129,
8.017860904744412
],
[
3.312849465353425,
2.1150201321716726,
8.121450679391602
],
[
5.524300073484231,
1.9056101476810157,
7.420130161121562
],
[
19.83499931925078,
3.860050894480571,
7.599090722263016
],
[
2.2746296765254086,
3.8436791018478824,
7.15677949116089
],
[
3.2662293868311982,
5.745959528414454,
7.757949486198003
],
[
5.429269593902763,
5.8758405579377815,
7.108930681820712
],
[
0.0054008395109901896,
7.619160656109534,
8.317860413023947
],
[
2.19739090055426,
7.637039983959707,
7.5208801138134875
],
[
3.4326995108734883,
9.399239122899964,
8.329199786245029
],
[
5.599350234919029,
9.638210339581304,
7.445519284619206
],
[
0.09609989359968386,
11.44260055001118,
8.099239926048655
],
[
2.181029065221555,
11.208000588022545,
7.652240798114349
],
[
2.880899800614014,
13.235300890260552,
7.911590624941697
],
[
5.20155012620265,
13.481700252729505,
7.656620018647043
],
[
19.657699635746557,
15.333999016299455,
8.461139985404925
],
[
1.87957977406444,
15.381099036680883,
7.675540880075479
],
[
3.180809693193697,
17.160199696612946,
8.3155503194278
],
[
5.431300883099374,
17.16100026353161,
7.878359131977133
],
[
6.692349113875663,
19.105184991348274,
7.780950849159633
],
[
9.01950952219344,
19.13683128215548,
7.407139867563232
],
[
10.00119972755576,
2.108880461001915,
7.778899645363055
],
[
12.111800809994804,
1.7566708459894798,
6.934289597412052
],
[
6.621809609333338,
3.8870491176555313,
7.36143984355947
],
[
8.900189205032492,
3.737020487345813,
6.843130516064126
],
[
10.055399302825343,
5.677869519668041,
6.688690801861767
],
[
12.131000475822773,
5.683389846778833,
7.5745300461239875
],
[
6.537250226414403,
7.935880462521174,
6.366500454839251
],
[
8.879959954386239,
7.654660422010312,
6.634170601532718
],
[
9.852200682064323,
9.619160033253088,
6.895320708197062
],
[
12.180800915959695,
9.620990184990035,
7.05904062598394
],
[
6.54556058898054,
11.597000435013607,
7.770009767937885
],
[
8.768330655732461,
11.515000078190402,
7.124840455734171
],
[
9.8682199862776,
13.49980063263931,
6.855969458662708
],
[
12.138699460169931,
13.227000484994402,
7.266439235877952
],
[
6.453979318113317,
15.30840078950216,
7.015200625617076
],
[
8.59325941596452,
15.139600657263756,
7.3327707854472965
],
[
10.14249978870004,
17.06879964860542,
7.174099218751996
],
[
12.338100366717287,
17.151299861887793,
7.136629898914504
],
[
13.400799181824468,
19.12089960218206,
7.708109216861148
],
[
15.606199734485365,
0.2825005492887258,
6.820640958321643
],
[
16.612299265026966,
1.8992494244516267,
8.296209259940065
],
[
18.642700270479803,
1.6780400394806534,
7.271039508470278
],
[
13.46889914787086,
3.779709423834598,
7.590999420296512
],
[
15.577699950472908,
3.8197397612278188,
7.809649779171755
],
[
16.704199169493656,
5.820669150189821,
8.134520631349798
],
[
18.867199547365285,
5.804729504376412,
7.7168497347865666
],
[
13.359599857413196,
7.806899572916342,
7.293300048313143
],
[
15.442199020838954,
7.926570387036705,
8.270109185223607
],
[
16.766300858030057,
9.628229142077958,
7.182310008318299
],
[
18.776400920276757,
9.663730899438733,
8.115360794721761
],
[
13.394699339854641,
11.499400972036424,
6.952790260781189
],
[
15.629800526905992,
11.576500345807807,
7.015130924517191
],
[
16.944399116992948,
13.517200018630286,
7.3519405793753165
],
[
19.32460007086224,
13.485900241862499,
7.36036047224127
],
[
13.399200039447134,
15.019899971243445,
7.3403502821946525
],
[
15.654500605244788,
15.434400463491963,
6.855630910463272
],
[
16.51780050526461,
17.365899591129793,
7.5282007207612756
],
[
18.71070066352636,
17.30539903643072,
7.6686803003869235
]
] |
[
true,
true,
true
] |
Si60
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 60
| 1
| 0
|
[
0,
0,
0
] |
[
"Silicene_Fan_2021_860"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1060521788105096259172796
|
10605217881050962591727960526425026047574791333038515868332525421875964909821599445709545808202158328566132615214760219234622552979168819283831569469780593
| 2025-04-16T16:07:11
|
DS_yg0yzoiwoux8_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -271.566
|
[
[
-0.464167,
0.575294,
-0.120324
],
[
0.581177,
0.176018,
0.12431
],
[
-0.13787,
0.134906,
-0.12061
],
[
-0.24794,
0.157711,
0.0600887
],
[
0.397199,
0.162957,
-0.18434
],
[
0.231566,
-0.126481,
-0.0185262
],
[
-0.208874,
-0.193219,
-0.0549159
],
[
0.246218,
0.268543,
0.0303935
],
[
-0.286421,
0.0973686,
-0.000118837
],
[
-0.295965,
-0.30361,
0.179763
],
[
0.216432,
0.230817,
-0.172677
],
[
0.0476524,
-0.0122077,
0.0824669
],
[
-0.193444,
0.116893,
-0.100032
],
[
0.00834974,
0.295759,
0.0156371
],
[
-0.0883466,
-0.308793,
-0.0416037
],
[
0.0281519,
-0.0349483,
0.0461276
],
[
0.154181,
-0.418604,
-0.0986245
],
[
0.152962,
0.138351,
0.145542
],
[
0.10033,
-0.0524256,
0.00726208
],
[
0.136283,
-0.198403,
0.0273928
],
[
0.124669,
0.0127733,
-0.0684399
],
[
0.0152648,
-0.138714,
-0.00578286
],
[
-0.280585,
-0.0927193,
-0.066726
],
[
0.319753,
-0.00603617,
0.0760272
],
[
-0.123782,
-0.12007,
-0.0813673
],
[
0.0702183,
0.127551,
0.116681
],
[
-0.13377,
-0.0396094,
0.00828899
],
[
0.0712139,
-0.273814,
0.0242695
],
[
-0.23313,
-0.334765,
-0.0300571
],
[
0.190466,
0.0301556,
0.022723
],
[
-0.446643,
0.334292,
-0.0315585
],
[
0.290081,
0.211781,
0.0777839
],
[
0.00362156,
0.152775,
-0.0114002
],
[
0.0653338,
-0.537606,
0.0837326
],
[
0.515755,
0.00563916,
-0.102501
],
[
0.0303839,
-0.00121203,
-0.0822572
],
[
-0.381224,
-0.0224769,
-0.0972836
],
[
0.237939,
0.125009,
0.0797239
],
[
-0.180122,
0.0424239,
-0.0556667
],
[
-0.0659922,
0.038474,
0.179197
],
[
0.353593,
0.372252,
-0.0396556
],
[
0.202997,
0.179175,
-0.114345
],
[
-0.321697,
-0.317942,
-0.0894071
],
[
-0.080259,
-0.606737,
0.116854
],
[
-0.285659,
0.141573,
0.0206829
],
[
0.266099,
0.416756,
-0.0542168
],
[
-0.261762,
-0.382458,
0.0602667
],
[
-0.0484237,
0.446937,
0.170343
],
[
0.253254,
-0.152587,
-0.126497
],
[
-0.10423,
0.0761086,
0.0310362
],
[
0.0325936,
-0.0765833,
-0.0402182
],
[
0.275556,
-0.0270955,
-0.0576525
],
[
-0.356559,
0.135163,
0.0401818
],
[
-0.161837,
-0.195461,
0.12603
],
[
-0.0618533,
0.41336,
-0.0333545
],
[
0.167686,
-0.359342,
0.0297034
],
[
-0.316629,
-0.460025,
-0.10911
],
[
0.576331,
0.0734437,
0.0586915
],
[
-0.0538023,
-0.0448679,
-0.0372862
],
[
-0.542323,
0.148555,
0.205355
]
] |
[
[
-0.376162,
-0.319288,
0.184009
],
[
-0.319288,
-0.267382,
-0.608419
],
[
0.184009,
-0.608419,
-0.208576
]
] | true
| null | null | null | null | null | 0.748927
| 0.332061
| null |
CO_2747557856556670411969312
|
2747557856556670411969312463102445252437456109097581839334071830282100179368101153866480486070072285755292417412557089190229321074677779846493640173362873
|
10420483323474711891580580482959690027855900536676440863575488085056069270107474785562519040087755616733976817841441367257980459555373170298082343690261443
|
[
[
20.31690006012506,
0,
0
],
[
0,
19.54989644905522,
0
],
[
0,
0,
15.000007948190452
]
] |
[
[
0.008021112143737375,
19.50925249048494,
7.3628709937594
],
[
2.223209296119281,
19.520524306638297,
7.682329866924794
],
[
3.4079304041152993,
1.9425699238987673,
7.4854306616820985
],
[
5.697919319042206,
1.9568303560509692,
7.707010837117836
],
[
20.31269243012261,
3.8657900321802714,
7.390550738401315
],
[
2.2546192236122344,
3.9240690600027412,
7.7650907593197145
],
[
3.426410656409989,
5.860159924472335,
7.318309936857528
],
[
5.669940915969407,
5.873749898922552,
7.6760397546661805
],
[
0.057378989149805194,
7.798930588059858,
7.332129492278425
],
[
2.3200091664557467,
7.826600174251743,
7.6474091791014525
],
[
3.3827496381807802,
9.782569093740161,
7.337741020075032
],
[
5.645010047905628,
9.797560934294529,
7.63424992293251
],
[
20.311648141459518,
11.716100028802181,
7.422939940477166
],
[
2.2633798709181603,
11.728499432908874,
7.7090404954338405
],
[
3.3848097718468773,
13.701699115338288,
7.256790363475469
],
[
5.6436691325016595,
13.7187002973086,
7.620119518940691
],
[
20.27779612257934,
15.654600182917628,
7.163600806279687
],
[
2.208430783015546,
15.631800557670157,
7.531889317049588
],
[
3.338989067141277,
17.595800747752342,
7.191280550921602
],
[
5.572759087911811,
17.630400428554736,
7.701080333990283
],
[
6.76931072681284,
19.542050062252,
7.3227796548707556
],
[
9.031569104847682,
0.040207145218987494,
7.7200603820264515
],
[
10.18329963052607,
1.9664504082294385,
7.2294092772644385
],
[
12.401100567849344,
1.958579641146146,
7.685799993455064
],
[
6.803329344273514,
3.9284493836557033,
7.297170202344967
],
[
9.065880285669222,
3.9276204541332502,
7.562779131901
],
[
10.199699432254603,
5.890619021042474,
7.199330106725424
],
[
12.441200033498015,
5.868869779528111,
7.657210051690456
],
[
6.792829570322442,
7.859789862189961,
7.244289374868474
],
[
9.036270435521596,
7.823410420942303,
7.647640791762138
],
[
10.181700690491338,
9.767839341196572,
7.242060610931879
],
[
12.402000606522009,
9.788479279967653,
7.690830457909951
],
[
6.754650051729454,
11.74690044929333,
7.213769327598155
],
[
9.010799137916216,
11.760401029383283,
7.5829091164805735
],
[
10.097099086950971,
13.727800236845527,
7.324740235726558
],
[
12.389800308035904,
13.676199374072823,
7.690950327620304
],
[
6.76368091380618,
15.697899560325766,
7.318251017847354
],
[
8.980620414566907,
15.665900442731068,
7.762949358053377
],
[
10.13410022534047,
17.605400483030753,
7.36277956770913
],
[
12.378099805291278,
17.57289953800457,
7.721990487532165
],
[
13.491100224385049,
19.508766916573503,
7.369329736288514
],
[
15.748500831615514,
19.516255725935665,
7.857000351811708
],
[
16.953000441820066,
1.9305809211732874,
7.478610278331915
],
[
19.21199998908526,
1.9461903954894817,
7.775929825501791
],
[
13.59370056968868,
3.8866798688220925,
7.274990242549329
],
[
15.815999668685267,
3.8844104710853764,
7.7934104863135225
],
[
16.957100392252197,
5.864359427714763,
7.2932998328835135
],
[
19.217400221121242,
5.826399331642424,
7.62121053647392
],
[
13.540600319691537,
7.844570472354924,
7.36256014518848
],
[
15.8177001932203,
7.805950077030632,
7.713219681776208
],
[
16.93919917160922,
9.761299331067217,
7.312609014700657
],
[
19.180199977111155,
9.737329452376281,
7.773920484085845
],
[
13.577900116511922,
11.726000454201479,
7.263689982735888
],
[
15.826899685567525,
11.723999239545556,
7.691210383941075
],
[
16.929099640589335,
13.651099875738545,
7.254799307269577
],
[
19.170100446091265,
13.723300043482212,
7.681121011371216
],
[
13.5266994966704,
15.657200746125323,
7.34168046699669
],
[
15.757799876773033,
15.600500341437527,
7.677969860171892
],
[
16.90980061722222,
17.583200206335054,
7.405940790196859
],
[
19.205699718376618,
17.567200647537707,
7.643920767361128
]
] |
[
true,
true,
true
] |
Si60
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 60
| 1
| 0
|
[
0,
0,
0
] |
[
"Silicene_Fan_2021_126"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1019780491455446014607933
|
10197804914554460146079332822876738778042010729232392533399595778253458041671477394718930308346816928494522604376488322609792069372971413149230056233539033
| 2025-04-16T21:13:01
|
DS_yg0yzoiwoux8_0
| 1
|
VASP
|
DFT-PBE
| -937.19
|
[
[
0.16601,
-0.337999,
0.122757
],
[
1.26335,
-0.373187,
0.00493798
],
[
-0.0279288,
0.304395,
-0.0576211
],
[
0.459418,
0.010204,
0.14513
],
[
-0.0967163,
-0.740042,
0.113378
],
[
0.266035,
-0.286094,
0.0144997
],
[
0.400663,
-0.447282,
1.96522
],
[
-0.251191,
0.00719792,
0.860715
],
[
-0.877436,
0.0647635,
-0.118236
],
[
-0.480494,
-0.00959273,
-0.229139
],
[
-0.147202,
0.133681,
0.276648
],
[
0.148201,
-0.464919,
-0.095488
],
[
0.306264,
0.0702919,
0.297265
],
[
0.245065,
-0.471303,
0.925873
],
[
-0.234698,
-0.435304,
0.245214
],
[
-0.425534,
-0.0340753,
-0.494914
],
[
-0.0571399,
0.220197,
-0.129292
],
[
0.31775,
0.325183,
-0.0651647
],
[
-0.537473,
-0.294868,
-0.00320058
],
[
0.0277345,
0.403287,
-0.227026
],
[
0.133941,
-0.0194922,
0.138365
],
[
0.115834,
0.204444,
-0.447909
],
[
-0.648349,
0.32704,
-0.190849
],
[
0.166088,
-0.0104442,
0.564201
],
[
-0.131155,
1.52799,
0.750235
],
[
-0.219832,
-0.33147,
-0.0974794
],
[
0.548984,
-0.178667,
-0.294868
],
[
-1.57442,
-0.364627,
0.0660021
],
[
0.815609,
-0.178424,
-0.105794
],
[
-0.241138,
-0.942884,
0.0579395
],
[
0.209707,
-0.275377,
-0.154575
],
[
0.0204877,
0.0338414,
1.08828
],
[
-0.757022,
0.0406867,
0.127982
],
[
-0.0584081,
0.368063,
-1.32184
],
[
-0.229703,
-0.10408,
-0.153546
],
[
0.702367,
0.028676,
-0.282925
],
[
-0.369407,
0.265798,
0.0856398
],
[
0.0690929,
0.462824,
-0.40371
],
[
0.365604,
-0.258543,
0.56164
],
[
-0.534267,
-0.0649608,
-0.238123
],
[
0.517862,
-0.333424,
0.419036
],
[
-0.635247,
-0.33722,
1.54261
],
[
-0.60662,
0.0463087,
-0.0442646
],
[
0.174602,
0.143086,
0.297161
],
[
-0.0295619,
0.288381,
0.083853
],
[
-0.00801713,
-0.632906,
0.0444055
],
[
-0.214648,
0.352975,
-0.284405
],
[
-0.41722,
0.105677,
-0.592637
],
[
0.179328,
-0.50822,
-1.20487
],
[
0.664543,
0.103823,
-0.0971489
],
[
0.210537,
0.877693,
0.33439
],
[
-0.164756,
-0.405913,
-1.29909
],
[
0.0782221,
0.442625,
0.200877
],
[
0.510234,
-0.0877194,
0.577729
],
[
0.841758,
-0.196594,
-0.351591
],
[
0.222661,
-0.638626,
0.0187828
],
[
0.0357156,
-0.286137,
0.611461
],
[
-0.217771,
-0.585009,
-0.033706
],
[
-0.000584707,
-0.769599,
-0.0163871
],
[
0.251145,
0.0383046,
-0.194572
],
[
-0.119539,
0.0908005,
-0.769151
],
[
0.459826,
0.29193,
0.253094
],
[
0.323182,
-0.124303,
-0.302775
],
[
-0.671782,
-0.510027,
-0.0796846
],
[
-0.456202,
0.474723,
0.253882
],
[
-0.110377,
0.649999,
0.0161555
],
[
0.338497,
-0.753968,
0.304492
],
[
0.814405,
-0.548728,
0.254287
],
[
0.131157,
0.296769,
-0.751004
],
[
0.26126,
0.714112,
-0.0127237
],
[
0.240339,
0.252378,
0.771629
],
[
-0.0486776,
0.304532,
0.336161
],
[
-0.301578,
0.044895,
0.343041
],
[
0.217479,
0.280337,
0.2227
],
[
-0.25893,
-0.590241,
-0.258327
],
[
0.0300689,
-0.247075,
-0.213896
],
[
0.029631,
0.998246,
-0.00046495
],
[
-0.548341,
-0.0742215,
0.16938
],
[
-0.120374,
0.0267044,
-0.687878
],
[
-0.461541,
0.50343,
0.363809
],
[
-0.0467611,
0.22787,
-0.074619
],
[
0.575864,
-0.982016,
-0.0995962
],
[
0.013396,
0.108078,
0.353185
],
[
-0.0241293,
-0.160034,
-0.215877
],
[
-0.105155,
0.273914,
0.513381
],
[
0.453123,
-0.274167,
0.349876
],
[
-0.0305532,
-0.0252056,
-0.375097
],
[
0.047658,
-0.030896,
-0.134174
],
[
0.688607,
0.0652719,
0.39328
],
[
-0.367529,
-0.367246,
-0.0785864
],
[
-0.265162,
-0.784286,
0.496732
],
[
-0.540187,
0.244677,
-0.357933
],
[
-0.340549,
0.105095,
-0.476343
],
[
-0.00217614,
-0.247858,
0.185422
],
[
-0.512932,
0.0248352,
-0.379964
],
[
-0.148223,
0.128609,
0.116044
],
[
-0.372618,
-0.0164416,
-0.749025
],
[
-0.0299725,
-0.656035,
0.217522
],
[
0.331473,
-0.278639,
-0.114035
],
[
-0.123915,
-0.177788,
-1.02152
],
[
0.0507468,
-0.0192183,
-0.0698544
],
[
0.315056,
-0.169363,
-0.215837
],
[
0.211575,
0.998791,
0.194903
],
[
-0.107748,
-0.663262,
0.0683677
],
[
0.21773,
0.226167,
0.469806
],
[
0.144903,
0.516824,
-0.0762461
],
[
0.0578961,
0.110176,
0.123035
],
[
0.0428483,
-0.157774,
-0.0704171
],
[
-0.128184,
-0.560908,
-0.000193559
],
[
0.099725,
0.543502,
-0.86851
],
[
0.0354918,
0.652583,
-0.117819
],
[
0.367383,
1.10865,
0.0111722
],
[
0.309711,
0.0618437,
-0.11039
],
[
-0.919278,
-0.304606,
0.0477449
],
[
0.641003,
0.889255,
-0.123388
],
[
-0.382944,
0.0266829,
-0.215336
],
[
-0.461042,
-0.0976407,
-0.197927
],
[
-0.612433,
0.30788,
0.322581
],
[
0.150927,
0.279057,
-0.131139
],
[
-0.142217,
0.328176,
-0.186098
],
[
0.445722,
-1.14938,
0.115209
],
[
-0.199632,
0.030102,
-0.0733301
],
[
-0.306003,
0.381882,
0.876124
],
[
0.492572,
-0.379836,
0.083724
],
[
-0.500578,
0.418974,
0.380641
],
[
-0.202251,
0.0442357,
0.0886702
],
[
0.719837,
-0.2039,
0.48213
],
[
-0.778877,
-0.53276,
0.261597
],
[
0.502107,
0.0502207,
0.0972937
],
[
-0.184779,
-1.49586,
-0.325518
],
[
-0.0294822,
0.257493,
0.0300467
],
[
-0.413534,
0.148829,
-0.141612
],
[
-0.475047,
-0.193138,
-0.457774
],
[
-0.136715,
-0.0105436,
0.0697257
],
[
-0.148263,
0.229659,
-0.290102
],
[
-0.0422715,
0.0623445,
-0.0475473
],
[
0.149684,
0.064792,
0.270401
],
[
0.180537,
0.339323,
-0.034068
],
[
0.429219,
-0.110781,
0.0193072
],
[
0.265351,
0.594885,
0.0980993
],
[
0.420154,
0.416265,
0.188359
],
[
0.218977,
-0.0696481,
-0.41164
],
[
0.0620902,
0.718178,
0.620736
],
[
0.534907,
-0.0743434,
-0.197221
],
[
0.0541461,
-0.0154872,
-0.25909
],
[
-0.37349,
0.0635838,
0.362145
],
[
0.101541,
0.237637,
0.2643
],
[
0.306775,
-0.235278,
-0.757436
],
[
-0.237046,
-0.110375,
-0.212928
],
[
-0.0378101,
0.220544,
-0.580465
],
[
-0.172721,
0.571704,
0.169472
],
[
-0.336406,
-0.534081,
0.00950843
],
[
0.64979,
-0.091376,
-0.0838959
],
[
-0.123767,
0.185855,
0.346011
],
[
-0.167683,
-0.465464,
0.656379
],
[
0.0671315,
-0.0945469,
-0.134206
],
[
0.0381486,
0.391886,
-1.19959
],
[
0.154582,
0.258317,
-1.04507
],
[
0.494914,
0.151641,
0.00232846
],
[
0.484957,
0.377618,
0.314949
],
[
0.262643,
-0.180206,
-0.310992
],
[
-1.23779,
-0.265908,
-0.517258
],
[
0.372171,
-0.0216466,
0.128033
],
[
-0.137204,
-0.17513,
-0.99152
],
[
-0.523249,
0.147476,
0.555398
],
[
-0.466903,
-0.359574,
0.651708
],
[
-0.464466,
-0.785007,
0.617973
],
[
-0.216309,
-0.101144,
0.104225
],
[
-0.00936988,
-0.182284,
0.07011
],
[
-0.0198418,
0.0895467,
0.216268
],
[
-0.23356,
-0.187267,
-0.22227
],
[
-0.103348,
0.420463,
0.143109
],
[
-0.160086,
-0.0957723,
0.34107
],
[
0.135959,
0.120354,
-0.168095
],
[
-0.253686,
-0.71406,
-0.819934
],
[
-0.464435,
0.710062,
0.0837971
],
[
-0.189491,
0.23199,
0.105482
],
[
0.281613,
-0.47115,
0.541729
],
[
0.0102895,
-0.0687996,
0.062438
],
[
-0.438645,
-0.409851,
0.160561
],
[
-0.29302,
-0.326099,
0.204493
],
[
-0.363855,
0.334254,
-1.02783
],
[
0.570177,
0.162345,
1.01255
],
[
0.134842,
-0.783159,
-0.227425
],
[
0.806837,
-0.0717713,
0.399156
],
[
-0.183212,
-0.0670532,
1.02809
],
[
0.288808,
0.3764,
0.597624
],
[
0.0724491,
0.513298,
-0.0829517
],
[
-0.299616,
-0.0375218,
0.122455
],
[
-0.158879,
-0.129582,
-0.542981
],
[
-0.0828354,
0.364021,
-0.661509
],
[
0.446398,
0.383245,
-1.19299
],
[
-0.170376,
0.541309,
0.348456
],
[
-0.354797,
0.0279962,
-0.399041
],
[
0.546817,
-0.193724,
-0.120194
],
[
0.126221,
0.334037,
0.389894
],
[
0.99527,
0.742908,
-0.102985
],
[
0.404131,
0.140102,
0.227062
],
[
0.0423633,
-0.436558,
-0.107985
],
[
-0.124261,
-0.442555,
0.419392
],
[
0.00461182,
0.163946,
0.173276
],
[
0.282831,
-0.0898988,
-0.0364737
],
[
0.451554,
0.401206,
0.240924
],
[
0.333739,
-0.405067,
-0.0800544
],
[
0.163714,
0.679952,
0.316733
],
[
0.0286501,
0.210207,
-0.540891
],
[
0.127467,
-0.250001,
-0.210752
],
[
0.0671341,
-0.165933,
-0.128121
],
[
-0.259998,
0.904534,
-0.335949
],
[
-0.0569039,
0.287887,
-1.12956
],
[
0.0121321,
0.561126,
0.0901523
],
[
-0.0971667,
-0.0450832,
-0.770927
],
[
-0.236137,
-0.149002,
-0.164661
],
[
-0.310894,
0.470015,
0.220692
],
[
0.14259,
-0.170751,
-0.452465
],
[
-0.1375,
0.160567,
0.315496
],
[
0.0451129,
-0.218126,
-0.556953
],
[
-0.164076,
0.80109,
0.107987
],
[
0.240979,
-0.0906899,
0.122293
],
[
0.409169,
0.276077,
-0.10171
],
[
-0.229154,
0.0245034,
0.0978127
],
[
0.439685,
-0.453857,
-0.663909
],
[
0.151595,
0.370751,
0.814749
],
[
-0.553276,
-0.0137307,
-0.457028
],
[
0.287496,
0.430336,
-0.101123
],
[
0.151688,
-0.0936681,
0.439753
],
[
0.293125,
0.153514,
-0.00339167
],
[
0.92257,
-0.572413,
0.2263
],
[
0.218745,
-0.0143242,
0.191217
],
[
0.400435,
-0.633214,
0.16229
],
[
0.312846,
-0.288163,
0.405344
],
[
-0.587798,
-0.0685523,
0.125937
],
[
-0.1518,
0.286606,
0.0262793
],
[
-0.38034,
0.105776,
-0.120835
],
[
-1.05259,
-0.0938071,
-0.537217
],
[
-0.418956,
-0.0215129,
0.579354
],
[
-0.111099,
-0.426603,
0.333804
],
[
-0.51544,
0.178718,
-0.133527
],
[
0.784133,
-0.369849,
0.322242
],
[
0.00108715,
-0.135782,
0.0864257
],
[
-0.147211,
-0.477285,
-0.618497
],
[
0.170512,
-0.140286,
-0.269748
],
[
0.0294192,
0.0205342,
0.338574
],
[
0.240328,
-0.091051,
-0.189015
],
[
-0.0676976,
-0.711221,
0.217684
],
[
0.13205,
0.196638,
0.524817
],
[
0.569723,
-0.21297,
-0.208822
],
[
-0.60661,
0.0629308,
0.0573366
],
[
-0.239365,
0.877272,
-0.239724
],
[
-0.626433,
0.0682186,
-0.00460526
]
] |
[
[
0.00506537,
0.000047849,
-0.00917402
],
[
0.000047849,
-0.00359934,
0.0134694
],
[
-0.00917402,
0.0134694,
-0.000142022
]
] | true
| null | null | null | null | null | 2.054916
| 0.647323
| null |
CO_3029335329557701344037991
|
3029335329557701344037991900108349674700723053100308839435402500144501972321770743176669994351170813345979030815907033304531790512474127119313037828392168
|
6405157318836513950377693742463354442138395953531698176103288711355783415363262809813212831863982681429424796401840484614795064469599356388830370042467670
|
[
[
0,
16.42598265,
16.42598265
],
[
16.42598265,
0,
16.42598265
],
[
16.42598265,
16.42598265,
0
]
] |
[
[
3.22321177,
3.38554007,
3.18949333
],
[
2.96400812,
6.70928181,
6.52932925
],
[
3.14816638,
9.77839256,
9.86907351
],
[
3.39507699,
13.27170252,
13.06396328
],
[
3.15752049,
16.57409935,
16.45239579
],
[
6.40483098,
3.32203837,
6.43808703
],
[
6.36459652,
6.73036899,
9.34706975
],
[
6.63786788,
9.80058095,
12.90290586
],
[
6.99519476,
12.87316399,
16.44983646
],
[
6.75585834,
16.36922217,
19.85959483
],
[
9.96586641,
3.13827893,
9.84344652
],
[
9.60498199,
6.89509039,
13.10898279
],
[
9.79324231,
9.67184444,
16.14359537
],
[
9.68853718,
13.36191582,
19.85161805
],
[
9.96565862,
16.6880183,
23.08456944
],
[
13.18372709,
3.34069401,
13.15703519
],
[
13.06834277,
6.49072672,
16.33498188
],
[
13.08612916,
9.92859684,
19.61008333
],
[
13.38318172,
13.38077975,
22.98429062
],
[
13.11274812,
16.30581131,
26.18663302
],
[
16.37415867,
3.15317992,
16.284005
],
[
16.3956864,
6.6148963,
19.78393791
],
[
16.5179128,
9.81600051,
22.9450271
],
[
16.58778778,
13.07946727,
26.05253885
],
[
16.47183069,
16.30637292,
29.3863535
],
[
6.60054591,
6.54411609,
3.174149
],
[
6.31041805,
9.99792434,
6.56789303
],
[
7.13601816,
13.29422714,
9.78190855
],
[
6.33791202,
16.57924791,
13.14505343
],
[
6.43194322,
19.92754354,
16.23976933
],
[
9.68789838,
6.69175857,
6.75583008
],
[
9.77630926,
9.61841975,
9.53715516
],
[
10.16642717,
13.34615624,
13.18464629
],
[
9.70701691,
16.17604703,
16.90327062
],
[
10.03478277,
19.738081,
19.7123607
],
[
13.23855603,
6.60756194,
9.79827309
],
[
13.19357874,
9.88526773,
12.88160103
],
[
13.19916357,
12.83128069,
16.6150122
],
[
13.1554877,
16.66617602,
19.43618441
],
[
13.23127357,
19.9764749,
23.02528774
],
[
16.17188042,
6.5607037,
13.19493782
],
[
16.51250109,
9.83480284,
16.10985492
],
[
16.50583527,
13.20453569,
19.6349347
],
[
16.40970319,
16.32297416,
23.01116714
],
[
16.50004166,
19.76820576,
26.24001122
],
[
19.54304315,
6.5304546,
16.28976296
],
[
19.74569362,
9.87588915,
19.80093978
],
[
19.93604645,
13.22521764,
23.15672172
],
[
19.65191111,
16.68262352,
26.57992771
],
[
19.39169612,
19.81449746,
29.61248343
],
[
9.84654265,
9.51967315,
3.2526721
],
[
9.95193093,
13.17577182,
6.90038415
],
[
9.72701603,
16.20740358,
10.01369493
],
[
9.53133314,
19.71158326,
12.76823169
],
[
9.49290833,
22.92245616,
16.63717069
],
[
13.21590822,
10.11515921,
6.41567459
],
[
13.2687943,
13.30790637,
9.70632061
],
[
13.23973887,
16.53308466,
13.10685727
],
[
13.30467111,
19.98089053,
16.52021326
],
[
12.92506615,
23.07671749,
19.90489884
],
[
16.74675072,
9.78666452,
10.10093217
],
[
16.39617491,
12.96297814,
13.13385945
],
[
16.30051492,
16.41377667,
16.60468551
],
[
16.7401818,
20.02938085,
19.74792788
],
[
16.60549844,
22.74940695,
23.06809582
],
[
19.83491759,
9.62283325,
13.10358423
],
[
19.40168443,
13.41126226,
16.38795486
],
[
19.41949397,
16.76152359,
19.63937464
],
[
19.65773297,
19.6402416,
23.18598608
],
[
19.55210356,
22.89484458,
26.08275017
],
[
22.83306333,
9.79345043,
16.10526271
],
[
22.91912497,
12.89672312,
19.56013356
],
[
23.00502941,
16.54170633,
22.76938029
],
[
22.93203136,
19.58411862,
26.22415538
],
[
23.07939427,
23.38824479,
29.55963957
],
[
12.95914892,
13.20424183,
3.25042125
],
[
13.12678527,
16.28908095,
6.57011382
],
[
13.28330369,
19.8669609,
9.72243745
],
[
13.15573754,
23.00613291,
13.51877098
],
[
13.47746127,
26.18263608,
16.3016263
],
[
16.49154252,
12.89611914,
6.61007971
],
[
16.14322135,
16.67806547,
10.00553877
],
[
16.63089678,
19.70040669,
13.00394027
],
[
16.10878477,
23.24499643,
16.60255375
],
[
16.58941674,
26.34846246,
19.72973216
],
[
19.61614846,
13.27068,
9.82595252
],
[
19.82654953,
16.38317473,
13.28936997
],
[
19.78771178,
19.9465139,
16.44889328
],
[
19.32539987,
23.04134151,
19.42107267
],
[
19.99423878,
26.25669755,
22.96463217
],
[
23.30795328,
13.35226342,
13.13282905
],
[
23.12918159,
16.22060514,
16.5255379
],
[
23.20052735,
19.55609474,
19.86097346
],
[
23.02098446,
23.09389743,
22.89913619
],
[
23.38092554,
26.16745897,
26.27654211
],
[
26.24864044,
12.99949179,
16.51303576
],
[
26.29911371,
16.29198211,
20.11498059
],
[
26.17123366,
19.73728499,
22.79939993
],
[
26.00920202,
23.0321561,
26.32739334
],
[
26.37890571,
26.34492364,
29.98114244
],
[
16.45462726,
16.52398483,
3.25656161
],
[
16.23307919,
19.74236489,
6.45473476
],
[
16.16334876,
22.69925284,
9.86612883
],
[
16.53437853,
26.62541487,
13.04221413
],
[
16.32451821,
29.53080835,
16.35879168
],
[
19.77514081,
16.21768197,
6.54771075
],
[
19.78151902,
19.74096129,
9.76769054
],
[
19.69910247,
23.12416509,
13.11302276
],
[
20.01737099,
26.65930611,
16.38829356
],
[
19.54366816,
29.29990897,
19.97882858
],
[
22.88091206,
16.22971647,
9.97158906
],
[
23.01181006,
19.29773818,
13.02179022
],
[
22.76924511,
22.77491404,
16.32803517
],
[
23.37620044,
26.17927138,
19.49582831
],
[
22.88203757,
29.32237692,
23.10516992
],
[
26.50933475,
16.38958382,
13.34941515
],
[
26.41461284,
19.46434906,
16.47988435
],
[
26.38799618,
22.82853683,
19.50503293
],
[
26.41284722,
26.19823699,
23.2373976
],
[
26.41423193,
29.30076739,
26.36204559
],
[
29.34437378,
16.72944874,
16.35202368
],
[
29.62391148,
19.70865812,
19.68930634
],
[
29.61513573,
23.05477977,
22.77857129
],
[
29.46275879,
26.4559007,
26.07752228
],
[
30.03626655,
29.50295514,
29.47713465
],
[
32.6665769,
16.30863806,
16.46617687
],
[
16.15238803,
3.49527483,
19.45337765
],
[
16.49426398,
6.73119538,
22.94430699
],
[
32.5334269,
26.22289666,
26.31441287
],
[
0.3888858,
13.52160265,
13.37927447
],
[
3.46725785,
16.36023174,
19.70475005
],
[
3.22078155,
3.29456098,
6.50405394
],
[
3.40405494,
6.62480051,
10.01117978
],
[
3.26854896,
10.07752531,
13.04168242
],
[
20.06199891,
29.62824613,
16.90101714
],
[
23.18767862,
32.60288794,
22.97233201
],
[
6.54555106,
3.11558578,
9.56796308
],
[
22.87499575,
22.51168619,
13.17696205
],
[
6.61244374,
9.58581286,
16.19095131
],
[
22.79662771,
29.18313781,
19.7060845
],
[
26.06711773,
32.50681007,
26.301733
],
[
26.30290319,
19.53477513,
13.29796635
],
[
26.16103887,
22.52789962,
16.08757061
],
[
26.32052646,
26.17933117,
20.10617298
],
[
26.3918967,
29.4733639,
23.22691388
],
[
13.2871886,
16.54178665,
29.27083515
],
[
13.13933193,
3.30629685,
16.21139493
],
[
12.98868168,
6.83285792,
19.80889062
],
[
13.35863916,
10.1339052,
22.9120682
],
[
13.45532168,
13.13817537,
26.47355781
],
[
3.28681318,
19.56432827,
16.37882135
],
[
19.87670693,
6.7805916,
19.71004086
],
[
19.57676389,
9.98117411,
23.05444567
],
[
3.55709467,
12.96317263,
9.77126434
],
[
19.72849479,
16.81171351,
29.50963904
],
[
6.44498364,
19.59445171,
19.66512319
],
[
6.41476295,
6.55862713,
6.53454417
],
[
6.34338877,
9.78014456,
9.94446763
],
[
6.47534674,
13.07389903,
12.92510328
],
[
6.25347869,
15.89319145,
16.15898192
],
[
9.58835429,
3.53286651,
6.77801682
],
[
10.37116768,
6.44319009,
10.18042276
],
[
9.68639556,
10.21598041,
13.07596262
],
[
10.12522587,
12.97633362,
16.98481659
],
[
10.13046445,
16.56825383,
19.80974953
],
[
13.38414017,
19.78656311,
26.01418221
],
[
13.08524807,
6.91182091,
12.92587858
],
[
13.01871955,
9.69428545,
16.25126621
],
[
13.11769102,
13.40945508,
19.74868019
],
[
13.15580522,
16.53362277,
22.80791466
],
[
16.34418503,
3.377696,
13.16251178
],
[
16.31358179,
6.22823409,
16.55297389
],
[
16.47350482,
9.95413432,
19.38992753
],
[
16.529444,
13.05661938,
23.00370104
],
[
16.51048497,
16.75340702,
26.459156
],
[
22.91108117,
22.92054762,
32.78495567
],
[
6.71498869,
9.61173536,
3.0605768
],
[
22.96962895,
13.36896322,
22.66418107
],
[
22.99585468,
16.35096289,
26.09125719
],
[
22.98867028,
20.27449364,
29.41303126
],
[
9.7876923,
6.4755266,
3.48124228
],
[
10.05868274,
9.75844715,
6.65721965
],
[
10.05731347,
12.88245486,
9.82158501
],
[
9.65433993,
16.74302317,
13.6149364
],
[
9.3827437,
19.69802361,
16.43272486
],
[
13.42341519,
23.28427588,
22.76033335
],
[
12.89586338,
9.81877404,
9.43139204
],
[
13.12030522,
12.94288867,
13.19599565
],
[
13.19465497,
16.7200153,
16.25815362
],
[
13.38748073,
19.8612647,
19.91917943
],
[
16.46803711,
6.56126103,
10.21542489
],
[
16.2488846,
9.66857058,
13.24435785
],
[
16.29735341,
12.86219915,
16.25066157
],
[
16.44049106,
16.66773566,
19.98739686
],
[
16.25457144,
19.60750462,
22.95397647
],
[
19.65995738,
22.94281436,
29.26191321
],
[
19.46403729,
9.42858336,
16.38818367
],
[
19.47561383,
13.03185541,
19.62877479
],
[
19.66416161,
16.59464464,
23.24854296
],
[
19.79341241,
19.86131069,
26.1763768
],
[
9.87849053,
26.14236976,
16.56305813
],
[
26.11045161,
13.09275458,
19.76287372
],
[
9.67433019,
16.15739204,
6.83089025
],
[
26.1573013,
19.87336917,
26.11211655
],
[
9.94271349,
22.67009213,
13.08583924
],
[
13.12428786,
9.95542014,
3.30742384
],
[
13.2549743,
13.35294789,
6.64683219
],
[
12.90417247,
16.6463037,
9.81033174
],
[
13.56965407,
19.46791941,
13.40399656
],
[
12.86818018,
23.02501605,
16.92099935
],
[
16.75743598,
25.99733769,
23.28700423
],
[
16.47274594,
13.29284046,
10.10888662
],
[
16.6033808,
16.52336031,
13.29221101
],
[
16.62515393,
19.45105256,
16.27858656
],
[
16.2088126,
23.24422408,
19.98293343
],
[
20.01006521,
26.32352469,
26.17076782
],
[
19.6301572,
13.08813428,
13.28758562
],
[
19.73438269,
16.34632731,
16.43025866
],
[
19.87339676,
19.8537117,
19.61725722
],
[
19.67133911,
22.78604856,
22.76412069
],
[
23.14068487,
26.53794668,
29.38450377
],
[
22.49439899,
13.04285014,
16.59220472
],
[
22.5526608,
16.15139393,
19.46737949
],
[
23.13531111,
19.8771207,
23.10329292
],
[
22.75544597,
22.86568583,
26.28103068
],
[
29.37231257,
29.58260292,
32.57242727
],
[
29.3805658,
16.41041772,
19.7284442
],
[
29.22657254,
20.02910358,
22.893587
],
[
13.03234671,
22.967499,
10.16370177
],
[
29.49077659,
26.47159589,
29.60460044
],
[
16.04509023,
13.43127092,
3.12599558
],
[
16.64452969,
16.43216227,
6.51603341
],
[
16.50225719,
19.63644966,
9.54004121
],
[
16.46032577,
23.26969191,
13.12993544
],
[
17.00581228,
26.39487111,
16.74683761
],
[
19.75707403,
29.45173728,
23.00654504
],
[
19.56520607,
16.6303976,
9.64072837
],
[
19.95190015,
19.56444243,
13.27707775
],
[
19.05370656,
23.30322785,
16.17894835
],
[
19.84907021,
26.18019584,
19.70592681
],
[
22.98324987,
13.16624508,
10.15315464
],
[
23.0985399,
16.322246,
13.3918295
],
[
23.02793052,
19.5991824,
16.31178232
],
[
22.69046675,
22.76602906,
19.77472753
],
[
23.29060481,
26.3957798,
22.77231808
],
[
26.44968117,
29.50223256,
29.42999224
],
[
26.16877666,
16.22105653,
16.89731653
],
[
26.58904035,
19.67324764,
19.62108595
],
[
26.43793248,
22.68612241,
23.02838272
],
[
26.53947101,
26.12586247,
26.71426285
]
] |
[
true,
true,
true
] |
Pb125Te125
|
PbTe
|
AB
|
[
"Pb",
"Te"
] |
[
0.5,
0.5
] |
[
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 250
| 2
| 0
|
[
0,
0,
0
] |
[
"PbTe_Fan_2021_212"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1060872214062199837860215
|
10608722140621998378602153320998085648389805357924154133892185771613288349173447434209837082928570039017267863621789955673405640725986205020900411321036814
| 2025-04-16T21:57:13
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -387.384
|
[
[
0.434991,
-0.834717,
0.778323
],
[
-1.61999,
0.23708,
1.92808
],
[
-1.13944,
0.774073,
0.118338
],
[
-1.13689,
-0.276826,
0.517355
],
[
0.673545,
0.847582,
-0.641636
],
[
-1.44273,
-0.0561824,
-1.76574
],
[
0.389289,
-0.781516,
-1.05433
],
[
0.673054,
0.655472,
-0.972869
],
[
0.598765,
-0.0448337,
0.0391805
],
[
0.0758563,
-0.461521,
0.483676
],
[
-0.898005,
-0.287381,
0.63775
],
[
0.470474,
-0.891822,
-0.148212
],
[
1.77868,
0.164207,
-0.139339
],
[
1.3037,
1.08533,
-0.0842
],
[
-0.370017,
0.158135,
-0.855058
],
[
-0.448868,
-0.893183,
0.514601
],
[
-0.551078,
0.0111757,
0.235375
],
[
-1.72373,
-0.691264,
1.60919
],
[
1.02448,
0.0785444,
1.00034
],
[
1.91058,
1.19311,
-0.766958
],
[
0.810382,
-0.0874883,
-0.134918
],
[
0.224889,
-0.24472,
-1.89276
],
[
-0.313682,
1.12033,
0.10985
],
[
-1.73368,
0.64086,
0.4313
],
[
-0.822661,
-0.223504,
-1.81623
],
[
2.51336,
0.770743,
0.449221
],
[
-0.794384,
-1.26491,
0.392796
],
[
-0.209377,
-0.562259,
0.496659
],
[
-1.23739,
0.0973876,
-0.825155
],
[
0.319507,
-1.61506,
-1.23751
],
[
0.644549,
1.07777,
-0.517056
],
[
-0.0864848,
0.227453,
0.874633
],
[
0.945194,
-1.83181,
0.0327782
],
[
-0.401961,
-0.759704,
1.38524
],
[
-1.13736,
1.00406,
0.277377
],
[
0.854771,
1.23875,
0.134947
],
[
-0.647702,
0.0487322,
0.210371
],
[
1.07195,
-0.271675,
-2.11352
],
[
1.98889,
-0.535447,
0.00890957
],
[
0.121173,
0.342018,
-0.0309279
],
[
1.03529,
1.32967,
1.70091
],
[
0.00216289,
-1.51801,
-0.0202575
],
[
1.07094,
0.0890441,
0.456212
],
[
0.156134,
0.51773,
0.610574
],
[
-1.43112,
-0.393299,
0.153428
],
[
-0.221009,
0.617715,
0.402548
],
[
-0.989235,
0.0345775,
-0.808948
],
[
0.923549,
-0.500725,
0.14383
],
[
1.46512,
0.404485,
-0.128324
],
[
0.424701,
-1.20402,
-0.0190518
],
[
0.925907,
0.382702,
0.786397
],
[
1.74931,
-0.420831,
-0.718395
],
[
-0.544528,
0.125551,
0.553246
],
[
-0.239447,
-1.26821,
0.0344054
],
[
0.309394,
-0.401174,
0.299825
],
[
-0.876849,
-0.364432,
-0.069595
],
[
-0.221224,
0.307206,
0.79539
],
[
-1.03536,
0.53836,
-1.10973
],
[
0.905882,
1.08783,
-1.20756
],
[
-0.158074,
0.0247212,
1.41876
],
[
0.736028,
-0.637198,
0.22415
],
[
0.789078,
0.293089,
-0.551376
],
[
0.0813239,
0.748045,
0.0984376
],
[
0.396438,
0.776946,
0.376861
],
[
-1.61553,
1.71431,
0.253701
],
[
-0.467343,
-1.01973,
-0.105576
],
[
-0.123924,
-0.597551,
0.645021
],
[
-1.38071,
-0.583612,
0.635292
],
[
0.235657,
-0.369748,
0.39789
],
[
-0.516838,
-0.444153,
-0.610892
],
[
0.527862,
-0.0306416,
0.572094
],
[
0.941592,
-1.18734,
0.554249
],
[
2.44059,
-0.00963144,
0.478668
],
[
0.324819,
0.337657,
0.432776
],
[
-2.52398,
0.095163,
0.28116
],
[
-0.392793,
1.0701,
-0.0268678
],
[
-3.24455,
-0.81951,
-0.910103
],
[
1.43946,
-0.199368,
0.0546661
],
[
-1.27263,
-0.216147,
-0.61769
],
[
0.264589,
0.918865,
-0.897278
],
[
-0.246136,
0.222487,
-0.0341702
],
[
-0.779942,
1.05289,
1.64256
],
[
-0.523614,
-0.0697902,
0.261068
],
[
-0.0287417,
-1.61998,
-1.03353
],
[
0.350026,
-0.309102,
-1.04361
],
[
-0.413948,
-0.560193,
-0.339996
],
[
-0.124487,
-0.0431369,
-0.840189
],
[
0.53154,
1.28672,
-0.112834
],
[
-2.12449,
0.180419,
-0.271993
],
[
0.0679524,
0.483874,
0.289239
],
[
0.00462655,
-0.816113,
1.0318
],
[
0.567926,
1.39937,
-2.16168
],
[
0.0520262,
0.539664,
-0.510995
],
[
0.574618,
-0.525323,
0.144857
],
[
0.554197,
0.428641,
1.49462
],
[
-0.464891,
-0.035848,
-0.743843
]
] |
[
[
0.0132505,
-0.0844419,
-0.0474465
],
[
-0.0844419,
-0.0532215,
-0.0668679
],
[
-0.0474465,
-0.0668679,
-0.0292683
]
] | true
| null | null | null | null | null | 3.467995
| 1.388025
| null |
CO_4312285206625366597494527
|
4312285206625366597494527864000673248945835402436511966914382889252465121858920709692252109296528903494140058141049994694309821355932073231710121550743988
|
10025570395574033746494368616323740660034815716205124967164319554918767742632472817029421938779641766212138518400394434360511735625028353305017667153335714
|
[
[
13.3252,
0,
0
],
[
0,
20,
0
],
[
0,
0,
15.3866
]
] |
[
[
-0.30592,
3.64788,
0.13628
],
[
-3.00676,
2.77616,
-2.09578
],
[
-1.92435,
1.91802,
-0.107014
],
[
-2.28701,
-1.09884,
1.69215
],
[
0.56403,
1.86448,
-1.25044
],
[
1.0889,
-0.0905,
0.15362
],
[
-1.3128,
-0.31684,
-0.18704
],
[
1.0619,
-4.60344,
0.234369
],
[
3.01886,
-0.00132,
1.30033
],
[
-2.24955,
-4.51572,
1.71789
],
[
2.76215,
-4.36522,
1.89905
],
[
-1.0694,
-3.46086,
-0.0783026
],
[
-0.190058,
1.61952,
4.15112
],
[
-3.23683,
1.03732,
1.93289
],
[
-2.37919,
1.23232,
4.22113
],
[
-2.42017,
-1.02434,
4.81607
],
[
0.598356,
2.07438,
1.90705
],
[
1.24775,
-2.36032,
3.73432
],
[
-0.930234,
-2.68658,
2.6143
],
[
1.115,
-5.03126,
3.91761
],
[
2.29691,
-4.84854,
5.89239
],
[
-2.49262,
-4.15048,
5.7917
],
[
4.02639,
-6.14836,
4.06354
],
[
-1.12025,
-5.1276,
3.78625
],
[
0.45447,
0.64686,
-7.07363
],
[
-3.05405,
2.3641,
6.09534
],
[
-1.8047,
1.74374,
-7.38776
],
[
-2.75527,
-1.66324,
-6.18574
],
[
1.38741,
1.20956,
6.14116
],
[
1.54699,
-1.1275,
6.14799
],
[
-2.34164,
-0.70832,
7.19049
],
[
1.14851,
-3.27812,
7.23169
],
[
1.87862,
-0.4329,
-5.67329
],
[
-1.68787,
-5.05062,
-6.08951
],
[
2.40728,
-3.0756,
-6.01542
],
[
-1.18535,
-3.73748,
7.56383
],
[
0.412962,
2.16516,
-3.81035
],
[
-3.39062,
1.47078,
-5.40504
],
[
-2.02726,
1.66056,
-3.70306
],
[
-2.43969,
-1.51652,
-2.0271
],
[
1.09102,
2.61606,
-6.17223
],
[
0.674456,
-0.13278,
-3.69555
],
[
-1.68689,
-0.92592,
-4.20489
],
[
1.24683,
-3.8817,
-4.0559
],
[
1.98919,
-1.2027,
-1.91256
],
[
-2.27693,
-3.95144,
-2.14127
],
[
2.2867,
-3.59234,
-1.72113
],
[
-1.15227,
-3.55226,
-4.26016
],
[
6.22464,
1.35864,
0.158236
],
[
2.85914,
2.47222,
-1.76397
],
[
3.87362,
2.26074,
0.337952
],
[
3.04716,
-1.90914,
2.56241
],
[
-5.13463,
1.49522,
-1.68668
],
[
-5.29504,
-2.48258,
-0.431195
],
[
4.81165,
-0.41324,
-0.29647
],
[
6.44493,
-5.10134,
-2.79009
],
[
-4.31326,
-2.37744,
1.70467
],
[
5.03284,
-3.61932,
1.89523
],
[
-4.11703,
-4.23044,
3.18534
],
[
5.69156,
-2.59258,
-0.2945
],
[
-6.55169,
2.39542,
3.8097
],
[
2.84639,
2.0582,
2.55724
],
[
4.7332,
1.10962,
3.83691
],
[
3.96022,
-1.72008,
5.83848
],
[
-5.50036,
0.81676,
1.95903
],
[
-5.73875,
-0.95204,
3.33713
],
[
5.13682,
-1.24106,
3.60044
],
[
-5.71839,
-5.56272,
3.88507
],
[
-4.8521,
-0.45058,
5.48175
],
[
4.6115,
-4.0193,
6.18928
],
[
-4.76777,
-4.61554,
5.81283
],
[
5.69106,
-3.99424,
4.05204
],
[
-6.40589,
1.74472,
-7.34891
],
[
3.68179,
1.13346,
5.89953
],
[
4.79021,
2.02172,
-7.54687
],
[
4.16224,
0.16446,
-5.94605
],
[
-5.11619,
1.90396,
6.09245
],
[
-5.94228,
-1.29922,
7.52333
],
[
5.1805,
-1.21224,
-7.47451
],
[
-5.48949,
-3.81608,
-7.43647
],
[
-4.77279,
-0.54936,
-5.83174
],
[
4.78216,
-3.14852,
-6.20085
],
[
-3.74052,
-3.90222,
-5.84251
],
[
5.78467,
-4.79482,
-7.24539
],
[
6.48435,
2.10098,
-3.20842
],
[
3.54598,
2.6543,
-5.49402
],
[
4.43084,
3.31364,
-3.28296
],
[
3.79875,
0.08178,
-2.31803
],
[
-5.39396,
2.2914,
-5.2225
],
[
-5.67067,
-1.63486,
-3.93201
],
[
5.48269,
0.07204,
-4.06474
],
[
-5.01288,
-4.09056,
-3.70101
],
[
-4.69496,
-0.85892,
-1.9097
],
[
4.60305,
-3.55424,
-2.05967
],
[
-4.66331,
-4.68624,
-1.57151
],
[
5.63299,
-2.69608,
-3.95981
]
] |
[
true,
true,
true
] |
Si96
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 96
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_2182"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1060986757109729235107830
|
10609867571097292351078306456005941003842050986371330818572383429768731142852671585433856200447832211469991314643093620479698554096077528662062483642482174
| 2025-04-16T16:45:28
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -3.94329
|
[
[
0.00000249152,
-0.00000566151,
0.00000254624
]
] |
[
[
0.194614,
-0.224602,
-0.200004
],
[
-0.224602,
0.166705,
-0.229589
],
[
-0.200004,
-0.229589,
0.158518
]
] | true
| null | null | null | null | null | 0.000007
| 0.000007
| null |
CO_7992115288241618391715509
|
7992115288241618391715509162366098694779287928595036640469898466657461804032860045209099763981791184820241610534202301461202782011121333801979724945283094
|
7992115288241618391715509162366098694779287928595036640469898466657461804032860045209099763981791184820241610534202301461202782011121333801979724945283094
|
[
[
2.6299,
0,
0
],
[
-1.34841,
2.01839,
0
],
[
0.065066,
0.362377,
2.31744
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Si
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14
] | 1
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_1776"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1061104839039568097859033
|
10611048390395680978590330673720713824345413418713694346449445122028014995179815692216669601405931291811463554398172907915657240039873923224604501624376046
| 2025-04-16T19:03:50
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -69.80608
|
[
[
0.0955875,
-0.243195,
0.163926
],
[
-0.529852,
0.231921,
-0.232236
],
[
-0.105924,
-0.453929,
-0.252211
],
[
0.298122,
0.311411,
0.153541
],
[
0.0589966,
0.195453,
0.0691061
],
[
0.33834,
-0.128315,
-0.298539
],
[
-0.275573,
0.468281,
-0.482734
],
[
0.666281,
0.153721,
0.502275
],
[
0.412101,
0.20168,
-0.00305121
],
[
0.141663,
-0.135013,
-0.232097
],
[
-0.176733,
0.187109,
0.0727668
],
[
-0.0839848,
0.00458664,
0.0413917
],
[
-0.655211,
-0.12669,
0.478219
],
[
0.205634,
0.0570515,
-0.142776
],
[
-0.472959,
-0.429598,
0.0891275
],
[
0.0835696,
-0.294472,
0.073285
]
] |
[
[
0.187216,
0.306116,
0.206417
],
[
0.306116,
0.243062,
0.255846
],
[
0.206417,
0.255846,
-0.25002
]
] | true
| null | null | null | null | null | 0.848434
| 0.458782
| null |
CO_1303625686895085454436493
|
13036256868950854544364937098352938310272628966214249552979267228977610776746579868739368212224889426351384652367445367383698260767530280428622560916074406
|
3871848351426724388384765034741075508691505013898037045285452203987221261001857360832386329216537379945606893452310999104408544732111557356460001048699109
|
[
[
5.10995,
5.10999,
0.000218
],
[
0.000339,
5.10987,
5.10989
],
[
5.1099,
0.000264,
5.10997
]
] |
[
[
0.0221943,
0.138166,
0.089266
],
[
1.30373,
1.1957,
1.60007
],
[
2.81968,
-0.138303,
2.53636
],
[
3.84174,
1.3212,
3.82939
],
[
-0.134593,
2.68166,
2.47866
],
[
1.17868,
3.84369,
3.89836
],
[
2.41626,
2.41505,
5.13908
],
[
3.8668,
3.86575,
5.99585
],
[
2.24944,
2.46277,
0.0304973
],
[
3.74059,
3.78715,
1.07875
],
[
5.05161,
2.59154,
2.44509
],
[
6.38158,
3.86495,
3.70923
],
[
2.76816,
4.9438,
2.70006
],
[
3.78753,
6.52497,
3.90017
],
[
5.31219,
5.32746,
5.01612
],
[
6.4953,
6.27498,
6.65339
]
] |
[
true,
true,
true
] |
Si16
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_1058"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1061341164166363960342341
|
10613411641663639603423418793833436804760925103056104514138966014023388276429903029574663650171254065758380294827719429949494413482758119485033567839546397
| 2025-04-16T16:31:33
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -72.29648
|
[
[
-0.718171,
-0.700255,
0.251563
],
[
0.663615,
0.444023,
0.899765
],
[
-0.355124,
0.223116,
-0.960289
],
[
0.155245,
1.01361,
0.111573
],
[
0.29531,
0.430041,
-0.379705
],
[
0.488717,
-0.209323,
-0.442977
],
[
-0.106483,
-0.230217,
-0.676806
],
[
0.239858,
-0.200721,
0.551818
],
[
0.157818,
-0.215282,
0.191645
],
[
0.105179,
0.474607,
-0.264137
],
[
-0.752761,
-0.464589,
0.105394
],
[
-0.132691,
0.413427,
0.667727
],
[
-0.356975,
-0.282221,
0.00248138
],
[
0.0247866,
-0.312594,
0.324839
],
[
0.139237,
0.065894,
-0.340729
],
[
0.152451,
-0.449529,
-0.0421483
]
] |
[
[
1.01605,
1.01503,
1.00287
],
[
1.01503,
1.02088,
1.00674
],
[
1.00287,
1.00674,
1.01373
]
] | true
| null | null | null | null | null | 1.202962
| 0.708561
| null |
CO_1172053443414638854616664
|
11720534434146388546166643142227528947211723145780292500978461690939150969584764875426345613671866773357919804608764646058967992581090354859372889452269428
|
7011522540026722842871716829657369243813862730985000242258803326509955293899836776443949256311482213031234300049873038764857881927590156902254389417008435
|
[
[
5.23438,
5.23444,
-0.000169
],
[
0.000146,
5.23413,
5.23413
],
[
5.23378,
0.000428,
5.23384
]
] |
[
[
0.0108063,
-0.0496134,
-0.0374874
],
[
1.26965,
1.20882,
1.27066
],
[
2.63435,
-0.0336171,
2.67778
],
[
3.92141,
1.26123,
3.94876
],
[
-0.0215822,
2.56756,
2.58516
],
[
1.29833,
3.88571,
3.90778
],
[
2.6788,
2.67757,
5.2748
],
[
3.97808,
4.01003,
6.51971
],
[
2.50772,
2.65049,
0.0156176
],
[
3.92078,
3.85723,
1.31963
],
[
5.26504,
2.58471,
2.61531
],
[
6.48171,
3.93606,
3.89339
],
[
2.66514,
5.23011,
2.63193
],
[
3.86621,
6.62993,
3.93599
],
[
5.24892,
5.34333,
5.226
],
[
6.61627,
6.58551,
6.55404
]
] |
[
true,
true,
true
] |
Si16
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_980"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1061431636910476546001259
|
10614316369104765460012593961511395487199865857516660015865124886785837436034513689761118933449081608202790649773206688615691381166555185182126498458125001
| 2025-04-16T17:08:59
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -230.73498
|
[
[
0.0255331,
-0.213027,
-0.0987421
],
[
-0.0478496,
-0.0851189,
0.0851846
],
[
0.0330621,
0.0141521,
0.0868056
],
[
0.0416085,
-0.162847,
-0.267028
],
[
0.289444,
-0.387225,
0.0378021
],
[
-0.155901,
0.182403,
-0.269953
],
[
0.164749,
0.0685013,
0.339002
],
[
0.0383349,
-0.217485,
0.0556936
],
[
0.279458,
-0.23073,
0.236892
],
[
-0.00902689,
0.115967,
-0.166252
],
[
0.114081,
-0.0666961,
-0.463196
],
[
0.10086,
0.367117,
0.00414613
],
[
0.0348737,
-0.0593472,
0.13652
],
[
-0.165447,
0.377952,
0.026257
],
[
-0.0701802,
-0.412115,
-0.252409
],
[
0.366428,
0.00444439,
0.0459234
],
[
-0.28061,
-0.260349,
-0.060117
],
[
-0.070042,
0.0881855,
0.0604413
],
[
-0.282484,
-0.174546,
0.383026
],
[
-0.0664314,
0.578509,
-0.335525
],
[
-0.115387,
0.0821322,
0.200343
],
[
-0.297492,
0.268994,
0.0485918
],
[
0.0725494,
-0.490778,
0.423612
],
[
-0.352563,
0.0379015,
-0.0223593
],
[
0.156241,
0.0863335,
0.0832632
],
[
0.0927531,
-0.214091,
0.135723
],
[
-0.301528,
0.0746075,
-0.0296202
],
[
0.453425,
0.0826602,
0.179181
],
[
0.302206,
0.244577,
0.189104
],
[
0.167566,
0.0307001,
0.0692779
],
[
0.172639,
0.546817,
-0.211148
],
[
-0.20297,
-0.207956,
0.0789823
],
[
-0.157774,
-0.27089,
-0.130744
],
[
-0.0182952,
-0.480844,
0.051746
],
[
-0.04066,
0.201633,
-0.283533
],
[
0.238755,
0.521227,
-0.319255
],
[
0.0755722,
0.287183,
0.123334
],
[
0.33068,
0.494505,
0.0613242
],
[
0.0462316,
0.0116174,
0.092333
],
[
0.22466,
-0.22533,
0.0363072
],
[
-0.167786,
-0.355759,
0.437718
],
[
-0.579632,
-0.324975,
0.129586
],
[
-0.209403,
0.0460963,
-0.577115
],
[
-0.161317,
-0.30079,
0.171955
],
[
0.140388,
0.253633,
0.263906
],
[
0.271403,
0.0126402,
-0.061772
],
[
0.265923,
0.117953,
-0.348731
],
[
0.11789,
0.356635,
-0.0720262
],
[
-0.0156227,
-0.264962,
-0.00229487
],
[
-0.00463691,
-0.402897,
-0.0960978
],
[
-0.29806,
0.051044,
-0.0664846
],
[
-0.093316,
0.163622,
-0.251227
],
[
-0.0165457,
0.0492877,
-0.0435762
],
[
-0.436303,
-0.0102648,
0.15518
]
] |
[
[
2.43946,
2.37468,
2.37628
],
[
2.37468,
2.4152,
2.37676
],
[
2.37628,
2.37676,
2.38001
]
] | true
| null | null | null | null | null | 0.677034
| 0.37197
| null |
CO_1257813793115074703851386
|
12578137931150747038513866954468321054720825358847928691432881299408288194302741032542193762595664619260818458629455355998443092185843840684373532286547690
|
7283360589774795022715674969272836025398188039478862784283555802308791547522324148983042681901107124719636222121343802772721658654113713231345797193168677
|
[
[
7.06413,
-7.06413,
-3.86823
],
[
-7.06412,
7.06413,
-3.86822
],
[
7.06413,
7.06414,
3.86822
]
] |
[
[
1.14399,
0.030525,
0.931356
],
[
-1.14856,
0.0276693,
-1.01829
],
[
3.52491,
2.32687,
2.25949
],
[
1.16502,
2.39445,
0.37827
],
[
5.89395,
4.78271,
3.52052
],
[
3.53501,
4.68588,
1.70291
],
[
-1.21073,
2.35989,
-0.392712
],
[
-3.54627,
2.40954,
-2.25777
],
[
1.15386,
4.74473,
0.952846
],
[
-1.18226,
4.73662,
-0.911525
],
[
3.55112,
7.09073,
2.32162
],
[
1.14525,
7.05062,
0.335788
],
[
-3.51415,
4.74997,
-1.62781
],
[
-5.82965,
4.67568,
-3.57222
],
[
-1.2125,
7.15194,
-0.285981
],
[
-3.5901,
7.06949,
-2.29738
],
[
1.2127,
9.4376,
0.959115
],
[
-1.16485,
9.46205,
-0.964509
],
[
3.61658,
-2.35352,
-0.364455
],
[
1.12778,
-2.41543,
-2.22435
],
[
5.88943,
-0.00919463,
0.952803
],
[
3.5884,
-0.0269768,
-0.992839
],
[
8.24834,
2.3498,
2.20008
],
[
5.91332,
2.32253,
0.347547
],
[
1.19001,
-0.0295,
-1.63957
],
[
-1.1973,
-0.00975748,
-3.59932
],
[
3.5679,
2.33153,
-0.316695
],
[
1.09693,
2.33889,
-2.25217
],
[
5.81945,
4.67538,
0.890724
],
[
3.52491,
4.69223,
-0.960119
],
[
-1.23838,
2.28865,
-2.91595
],
[
-3.4961,
2.33974,
-4.86282
],
[
1.18942,
4.68655,
-1.58568
],
[
-1.12874,
4.74292,
-3.51732
],
[
3.50897,
7.02146,
-0.243096
],
[
1.14778,
6.98343,
-2.19156
],
[
5.9109,
-4.71967,
-1.6521
],
[
3.47557,
-4.74695,
-3.58378
],
[
8.27025,
-2.31611,
-0.357815
],
[
5.86466,
-2.36023,
-2.26165
],
[
10.5966,
0.02711,
0.947088
],
[
8.31154,
0.077525,
-0.959469
],
[
3.51455,
-2.39875,
-2.80966
],
[
1.20667,
-2.29103,
-4.87898
],
[
5.92433,
-0.0560874,
-1.64331
],
[
3.47549,
-0.034042,
-3.51822
],
[
8.19427,
2.39915,
-0.303
],
[
5.90038,
2.29193,
-2.24015
],
[
1.16194,
0.0325645,
-4.19728
],
[
-1.19321,
0.0402132,
-6.1297
],
[
3.55614,
2.33587,
-2.8703
],
[
1.19234,
2.36213,
-4.7533
],
[
5.89894,
4.69209,
-1.65124
],
[
3.59761,
4.70329,
-3.52412
]
] |
[
true,
true,
true
] |
Si54
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 54
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_585"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1061434058944349004908124
|
1061434058944349004908124552958061354416491788585310491335773236419577048644933545500579626138479366463566105002556977769579265975932812204579431580993321
| 2025-04-16T16:02:31
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -954.93648
|
[
[
1.18123,
-1.28347,
-0.754905
],
[
-0.119322,
0.566532,
-0.630691
],
[
-1.6842,
-0.183409,
0.104158
],
[
-1.95142,
0.00831908,
-0.807488
],
[
0.489478,
1.68344,
2.07275
],
[
-0.657983,
0.0249441,
0.724196
],
[
0.823893,
-0.764668,
-0.456172
],
[
-0.333705,
1.56575,
-0.70442
],
[
0.477691,
0.503685,
-0.428428
],
[
-2.36948,
-0.700761,
0.179767
],
[
1.09001,
-0.00943912,
0.28169
],
[
-0.19781,
-1.15121,
-0.501045
],
[
-0.780498,
1.39244,
1.84875
],
[
-0.419163,
0.535615,
-0.148941
],
[
0.0405953,
-1.0186,
-1.69284
],
[
-0.248078,
-0.316232,
-1.89447
],
[
0.24828,
-0.073983,
0.543006
],
[
1.209,
-0.225641,
-0.802116
],
[
-1.6271,
0.339264,
-0.386905
],
[
-0.179821,
0.523719,
0.200749
],
[
0.844288,
-0.0765996,
-1.25533
],
[
-0.299308,
-0.721839,
0.871864
],
[
-1.93533,
-2.91878,
1.38766
],
[
0.620763,
1.311,
-1.34929
],
[
0.883502,
0.567345,
-0.495665
],
[
-0.277124,
-1.14494,
-0.554046
],
[
0.20895,
-0.453692,
-0.748602
],
[
-0.788532,
-1.07497,
-0.721063
],
[
0.074481,
1.23265,
0.855718
],
[
-0.774691,
-1.02555,
0.762465
],
[
0.250284,
1.47523,
-0.0710139
],
[
1.54814,
-0.106897,
1.37863
],
[
-0.0912301,
-0.764311,
1.40932
],
[
0.617249,
1.04582,
-0.259329
],
[
-0.250559,
-1.35218,
-0.271161
],
[
-1.1257,
-1.14481,
-0.690096
],
[
-0.156621,
0.228852,
0.646113
],
[
-0.347222,
-0.673162,
-0.683663
],
[
-0.209734,
-0.529031,
0.836548
],
[
-2.43617,
1.10759,
0.753519
],
[
0.394073,
1.12874,
-0.0300611
],
[
-0.380447,
0.274669,
0.320489
],
[
0.942668,
-0.154373,
0.768422
],
[
1.56265,
0.77575,
-1.7912
],
[
0.0186303,
1.29837,
0.975133
],
[
0.144653,
0.8664,
-0.501454
],
[
0.992916,
-1.7681,
-0.539403
],
[
-0.213666,
1.22109,
0.58664
],
[
-1.70755,
1.69339,
-1.36894
],
[
0.265708,
-1.16994,
-0.311935
],
[
-0.0545523,
-0.703335,
0.257356
],
[
1.3808,
-2.10076,
0.619145
],
[
0.244985,
2.36852,
-0.0359453
],
[
-1.4153,
0.111182,
-0.538512
],
[
-0.232341,
0.0208549,
-1.83382
],
[
0.12798,
-0.628237,
0.880448
],
[
-0.59835,
0.837626,
1.57691
],
[
1.81142,
-0.846835,
1.00253
],
[
-0.180836,
-0.056582,
-0.0696099
],
[
0.426368,
2.26515,
-0.898008
],
[
-0.431532,
-0.399699,
0.429243
],
[
0.299312,
-0.702625,
0.850253
],
[
-0.744081,
1.1394,
-0.107138
],
[
0.267662,
-0.132471,
0.993413
],
[
1.27339,
0.0298133,
0.0188951
],
[
1.33438,
0.000242919,
0.247555
],
[
-1.72423,
-1.92742,
0.758956
],
[
-0.549258,
1.02743,
-0.976333
],
[
0.394438,
0.179238,
0.887683
],
[
-0.22684,
0.299536,
-0.402576
],
[
-0.197984,
-0.131345,
1.11832
],
[
-1.1174,
0.471343,
0.396574
],
[
0.873846,
0.564916,
-1.47966
],
[
0.211938,
0.600778,
1.58075
],
[
-1.32956,
-0.318156,
-0.726318
],
[
0.0839323,
0.892077,
0.600437
],
[
-1.16372,
-1.13461,
3.05532
],
[
1.84103,
0.120324,
0.548476
],
[
1.15767,
-1.74584,
-0.141204
],
[
0.910353,
-0.132976,
0.356513
],
[
0.746107,
-0.516872,
-0.280099
],
[
-1.41608,
-1.72026,
-1.66965
],
[
1.85936,
0.625641,
-0.19318
],
[
-1.63993,
-0.241103,
-1.16361
],
[
-0.243703,
-0.126428,
-0.543976
],
[
0.134257,
0.247216,
-0.567149
],
[
1.10711,
-0.201205,
-0.538439
],
[
1.15026,
0.259491,
-1.9457
],
[
0.0172032,
1.23052,
0.81267
],
[
-1.13232,
0.681401,
0.78008
],
[
-0.0324963,
0.725338,
-0.248448
],
[
-0.79629,
-0.195851,
0.551926
],
[
-1.00329,
-0.795186,
-0.68416
],
[
2.25547,
-1.26092,
2.47264
],
[
-1.41723,
-1.39955,
-0.220943
],
[
0.790557,
-0.0855103,
-0.0496126
],
[
-0.554807,
0.761018,
0.184696
],
[
-0.127882,
1.05512,
0.663254
],
[
-0.568973,
-1.71147,
-0.574727
],
[
-0.893859,
-0.670227,
-1.19078
],
[
-0.623008,
2.45375,
0.79248
],
[
-0.370664,
0.351213,
-0.741786
],
[
-0.331827,
-1.68422,
-0.401017
],
[
0.0354164,
0.00721028,
1.04337
],
[
-1.14383,
0.469216,
-1.20531
],
[
2.21405,
0.060368,
0.12877
],
[
1.4729,
-1.32051,
-1.09352
],
[
-0.903155,
0.564409,
0.077192
],
[
-1.6561,
-1.01788,
-0.646093
],
[
1.10711,
-0.0684066,
0.183073
],
[
-1.75131,
-1.77348,
2.46138
],
[
-0.175138,
1.56436,
0.290649
],
[
0.978581,
0.512814,
-0.163037
],
[
0.170391,
-1.13537,
0.48228
],
[
0.544336,
-1.64317,
-0.508821
],
[
0.813279,
0.268635,
-0.527802
],
[
0.394648,
-0.333716,
-1.0854
],
[
0.260813,
-0.714501,
-1.18348
],
[
-1.23916,
1.41634,
0.709786
],
[
-0.706915,
1.06182,
1.36119
],
[
1.10845,
-1.60719,
0.0446423
],
[
-0.202247,
0.0249642,
-0.184697
],
[
-0.860937,
-0.2777,
-0.0386592
],
[
1.32072,
-0.172166,
0.621771
],
[
0.21781,
-0.953494,
-0.73808
],
[
-0.167977,
0.0211786,
0.540534
],
[
-0.961308,
1.08666,
0.989312
],
[
-1.02737,
-0.122693,
-0.094182
],
[
0.496795,
1.15254,
-1.291
],
[
0.878907,
1.57215,
0.248084
],
[
0.925698,
2.47469,
-0.0774249
],
[
0.0472122,
0.473551,
-1.24699
],
[
-0.494777,
-0.197857,
1.27523
],
[
-0.281651,
-0.755363,
-1.15782
],
[
-0.272064,
0.831793,
-0.52148
],
[
-0.332421,
-0.67969,
-1.06819
],
[
-0.277238,
1.58566,
1.20026
],
[
-0.528391,
-1.26625,
-0.743
],
[
0.373235,
0.935287,
1.93394
],
[
-0.336739,
-0.732305,
-0.699797
],
[
-1.86351,
0.194548,
-0.805437
],
[
0.350212,
1.97717,
-1.41596
],
[
-0.720291,
-0.151955,
1.55348
],
[
1.91095,
-0.241789,
0.529236
],
[
-1.15715,
-1.2804,
-1.3352
],
[
0.199359,
-1.46832,
0.411022
],
[
2.02958,
2.28711,
-1.50061
],
[
0.0519947,
-1.24861,
-0.0232252
],
[
1.67603,
0.664268,
-0.463093
],
[
-0.405769,
-0.0371726,
0.462649
],
[
-0.0147339,
0.283466,
0.167167
],
[
1.00916,
-1.13382,
-1.29231
],
[
-1.11996,
0.656014,
1.54408
],
[
-0.0737647,
-0.221253,
0.139736
],
[
0.168535,
0.284508,
-1.18099
],
[
1.50929,
-0.458367,
1.34569
],
[
-0.169723,
0.702316,
0.133778
],
[
0.102608,
1.05034,
1.08537
],
[
0.93995,
-0.0428824,
1.32218
],
[
0.146478,
1.51653,
0.166291
],
[
-0.447287,
-0.55087,
1.72414
],
[
-0.329496,
0.128141,
-0.863045
],
[
-0.333232,
-1.43453,
-2.01347
],
[
1.2299,
2.29184,
0.0747221
],
[
-0.0175526,
1.16646,
-1.03801
],
[
1.13691,
-0.204062,
0.274978
],
[
0.786747,
0.156985,
0.0463125
],
[
-1.26942,
0.232509,
-0.842305
],
[
0.43303,
1.81119,
-0.368068
],
[
-1.71715,
0.446712,
-0.424847
],
[
0.30064,
0.541465,
0.988524
],
[
-0.342289,
0.560569,
-1.46852
],
[
0.00800664,
0.741139,
0.282337
],
[
0.613936,
-0.61455,
0.315575
],
[
0.473964,
-1.48868,
0.623716
],
[
0.0123738,
-1.82449,
1.53984
],
[
-0.177724,
0.577408,
-0.850697
],
[
0.542382,
0.740209,
-0.222897
],
[
1.56594,
0.81963,
-0.77979
],
[
-0.372134,
-0.952598,
-1.29901
],
[
-2.03233,
-0.771121,
-1.55581
],
[
1.28324,
0.919642,
1.28165
],
[
-0.864678,
-1.80059,
-0.367981
],
[
-0.144886,
1.22956,
-0.154805
],
[
0.496365,
-0.718243,
1.41859
],
[
-0.769798,
-0.672448,
0.0944455
],
[
0.760318,
0.671475,
0.326757
],
[
-0.997825,
-0.773128,
-1.06263
],
[
0.00223595,
-0.840948,
-0.00455925
],
[
1.45088,
0.732519,
0.0806301
],
[
0.808586,
-1.08592,
-1.55278
],
[
0.672731,
0.100538,
0.96178
],
[
0.260388,
0.673278,
0.643558
],
[
0.0906204,
0.118977,
-0.590955
],
[
-0.87096,
-0.0427071,
-1.10268
],
[
2.13636,
0.944207,
1.20035
],
[
-0.960188,
0.865002,
0.482859
],
[
-0.347669,
-1.38148,
2.65728
],
[
-0.085362,
-0.231207,
0.784986
],
[
1.4393,
-1.77324,
-1.25011
],
[
-0.257492,
0.0850126,
-1.44458
],
[
-0.803602,
-0.990714,
-0.570728
],
[
-1.56137,
-0.665167,
0.521484
],
[
0.974887,
0.540026,
-0.868891
],
[
-1.49581,
0.0965617,
1.01917
],
[
-0.919267,
-1.41632,
0.51238
],
[
2.2453,
0.749714,
-1.09522
],
[
-0.125156,
-0.793573,
1.17752
],
[
0.229434,
1.29462,
-0.30402
],
[
-0.157616,
0.884422,
1.01397
],
[
-0.971971,
-0.450017,
0.00193639
],
[
0.238839,
-0.172459,
0.480733
],
[
-0.351001,
1.03042,
0.927225
],
[
0.970935,
-2.45823,
-0.392582
]
] |
[
[
0.000815933,
-0.00131178,
0.00389339
],
[
-0.00131178,
0.00000386637,
-0.00146111
],
[
0.00389339,
-0.00146111,
-0.00136944
]
] | true
| null | null | null | null | null | 3.767012
| 1.565291
| null |
CO_5675099133864388697066991
|
5675099133864388697066991039384687142520855507510186272948706869867764746336581975854917335200303058003522004067156052748630190469498366268723897936061690
|
1964624594266501159320448853695923747205508916094023735945334412580098092540234909371227079329506414595825772420554914900187651151511064521446826329514344
|
[
[
16.4,
0,
0
],
[
0,
16.4,
0
],
[
0,
0,
16.4
]
] |
[
[
1.1649576,
1.320938,
1.360708
],
[
2.7076892,
2.6629828,
0.1423028
],
[
4.254324,
4.1443456,
1.2449076
],
[
2.6521096,
-0.2694192,
2.6111916
],
[
4.0254128,
1.0504692,
3.68344
],
[
0.0871824,
2.8285572,
2.69001
],
[
1.3997564,
4.2019916,
4.145018
],
[
0.0559732,
-0.0859524,
5.503266
],
[
1.4775908,
1.3731884,
6.7337908
],
[
3.13281,
2.7438676,
5.2462452
],
[
4.0103412,
4.1719796,
6.8655156
],
[
2.7095752,
-0.0471828,
8.1509312
],
[
4.2353328,
1.0921088,
9.375552
],
[
0.1543896,
2.7784224,
8.1167372
],
[
1.5271516,
4.1411804,
9.6357708
],
[
-0.065682,
-0.0788512,
11.0351992
],
[
1.3191996,
1.234264,
12.3462316
],
[
2.6539628,
2.5764072,
10.9648596
],
[
4.0276432,
4.0682988,
12.2310708
],
[
2.683368,
-0.2626788,
13.711466
],
[
3.9251596,
1.2941404,
15.0997096
],
[
0.0447392,
2.725434,
13.7216832
],
[
1.5040604,
4.196186,
15.0835064
],
[
0.0586464,
5.2831616,
0.1824336
],
[
1.40794,
6.7043528,
1.4395264
],
[
2.7038352,
8.3585716,
0.1562264
],
[
4.1240424,
9.5869644,
1.6480852
],
[
2.929122,
5.5016096,
2.759054
],
[
4.2766444,
6.7149144,
4.0926364
],
[
0.0534476,
8.0490216,
2.687796
],
[
1.279528,
9.2625396,
4.1382612
],
[
-0.3234572,
5.38166,
5.2785696
],
[
1.1316164,
6.82568,
6.6037716
],
[
2.7457372,
7.9498344,
5.4370592
],
[
4.1851324,
9.4517956,
6.743926
],
[
2.707312,
5.6540804,
8.1652484
],
[
4.2308064,
6.7217204,
9.473214
],
[
-0.0572524,
8.2208608,
8.190652
],
[
1.415976,
9.436806,
9.4787572
],
[
0.1412368,
5.2731248,
10.9342572
],
[
1.3108192,
6.628962,
12.345018
],
[
2.7214488,
7.9324996,
10.8452216
],
[
3.9084644,
9.5045216,
12.1022652
],
[
2.6698872,
5.40421,
13.7435444
],
[
3.9593044,
6.8176112,
15.0076072
],
[
-0.020008,
8.0442656,
13.740822
],
[
1.2236532,
9.65632,
15.0792752
],
[
-0.1248696,
10.8794812,
-0.0371296
],
[
1.4684232,
12.1176648,
1.32594
],
[
2.4844032,
13.7194856,
-0.263548
],
[
4.0227888,
14.9719208,
1.1211204
],
[
2.4681836,
10.875578,
2.8184548
],
[
4.0929152,
11.8835548,
4.0362696
],
[
0.1064852,
13.464646,
2.821292
],
[
1.35341,
14.91457,
4.25047
],
[
-0.2367996,
10.8702972,
5.128608
],
[
1.3942952,
11.9263424,
6.4859212
],
[
2.6740364,
13.467844,
5.3069088
],
[
4.049078,
14.9466648,
6.6914624
],
[
2.7897548,
10.6188196,
8.151456
],
[
4.1874776,
12.2766136,
9.4255064
],
[
0.0469204,
13.5706884,
7.960232
],
[
1.4162876,
14.8270268,
9.5229388
],
[
-0.006314,
10.894684,
10.6821564
],
[
1.0829412,
12.273432,
12.3470352
],
[
2.657538,
13.5217344,
10.9872128
],
[
4.2906828,
14.9662956,
12.4280348
],
[
2.6225896,
10.7743408,
13.609212
],
[
4.0041584,
12.1724572,
14.8728812
],
[
0.5018236,
13.8760892,
14.2546012
],
[
0.0163836,
16.1063908,
16.1359436
],
[
5.497772,
-0.0504464,
-0.10824
],
[
6.6444436,
1.231148,
1.4956472
],
[
7.9737128,
2.66623,
-0.23206
],
[
9.4556168,
4.0196072,
1.3038
],
[
8.1260688,
-0.3101732,
2.5315204
],
[
9.316184,
1.3864068,
3.6920664
],
[
5.2127072,
2.7068528,
2.6807604
],
[
6.5022556,
4.2806624,
4.131816
],
[
5.3274088,
-0.0284212,
5.2826204
],
[
6.7264928,
1.4220604,
6.7980788
],
[
8.1174752,
2.9851444,
5.5100392
],
[
9.3230884,
4.199958,
6.9622264
],
[
8.3271328,
-0.0226156,
8.2953496
],
[
9.6959916,
1.3797156,
9.4920248
],
[
5.4308272,
2.74085,
8.262648
],
[
6.8972496,
3.9105144,
9.7306612
],
[
5.3656536,
-0.057974,
11.0900572
],
[
6.8985616,
1.1670896,
12.2361712
],
[
8.4081652,
2.5478876,
10.9565612
],
[
9.6490384,
4.0823208,
12.3389664
],
[
8.3104376,
-0.0954644,
13.6493428
],
[
9.54808,
1.4743108,
14.96008
],
[
5.2866876,
2.7201368,
13.405196
],
[
6.9100252,
4.3453276,
14.8617948
],
[
5.4399128,
5.554762,
-0.1180636
],
[
6.9383644,
6.7053532,
1.3399128
],
[
8.2588268,
8.1500784,
0.0333248
],
[
9.6623552,
9.648612,
1.4379684
],
[
8.1270528,
5.291296,
2.7763068
],
[
9.5273012,
6.5015176,
3.9865776
],
[
5.708758,
8.147602,
2.8664904
],
[
7.1248652,
9.6888084,
4.0688564
],
[
5.532786,
5.5973364,
5.70187
],
[
7.3046748,
6.6584984,
7.489142
],
[
7.866342,
7.8981908,
5.4511632
],
[
9.4185692,
9.5045052,
6.6916264
],
[
8.709138,
5.3191924,
8.8943104
],
[
8.401474,
8.2155308,
10.9285828
],
[
5.516386,
8.152604,
8.1927348
],
[
7.0157724,
9.5600028,
9.413518
],
[
5.4568212,
5.22873,
10.8667056
],
[
6.541222,
6.9037276,
12.1996156
],
[
9.5144764,
9.5740576,
12.3903968
],
[
8.1203288,
5.8040092,
13.5258836
],
[
9.498552,
6.879636,
15.0147412
],
[
5.2542648,
8.2907084,
13.7344096
],
[
6.8303704,
9.4858748,
15.1041212
],
[
5.3938452,
10.6920128,
-0.0884124
],
[
6.8548064,
12.118698,
1.047632
],
[
8.2087576,
13.8020432,
0.0939556
],
[
9.8033952,
15.0050652,
1.2734108
],
[
8.2618444,
11.0257036,
2.5631396
],
[
9.3749616,
12.5163816,
3.833418
],
[
5.3434808,
13.532624,
2.636792
],
[
6.7493216,
14.8573996,
4.017918
],
[
5.598796,
10.6743172,
5.3522876
],
[
6.815922,
12.0862916,
6.8456716
],
[
8.0058076,
13.427254,
5.5077596
],
[
9.3842932,
14.7720212,
6.8015064
],
[
8.2162688,
10.7246488,
8.0723588
],
[
9.587604,
12.1558276,
9.4902536
],
[
5.6036996,
13.738198,
8.0169268
],
[
6.8959048,
15.1013004,
9.7372868
],
[
5.5307688,
10.805386,
10.8945364
],
[
6.878898,
12.265806,
12.2880444
],
[
8.2411312,
13.4520508,
10.7837216
],
[
9.6609776,
15.03798,
12.2261344
],
[
8.0847736,
10.8370216,
13.5776912
],
[
9.4930252,
12.4848772,
14.96131
],
[
5.7047728,
13.4999388,
13.8098496
],
[
6.8621044,
14.890052,
15.16221
],
[
10.8991776,
0.1141276,
-0.2379804
],
[
12.0539344,
1.44033,
1.259274
],
[
13.6896048,
2.8993232,
0.2131836
],
[
15.0029168,
4.2599984,
1.51372
],
[
13.4919192,
-0.1449268,
2.638842
],
[
15.1095496,
1.3369608,
3.9391324
],
[
10.723222,
2.7194808,
2.6742824
],
[
12.199632,
3.9865448,
4.0991636
],
[
10.622772,
-0.0924796,
5.2399148
],
[
12.0783868,
1.3278916,
6.657826
],
[
13.7078744,
2.5609912,
5.2549208
],
[
14.8850992,
4.067528,
6.8168568
],
[
13.5675888,
0.0950544,
8.1227068
],
[
14.9493708,
1.4830028,
9.27953
],
[
10.7971368,
2.6588828,
7.9498836
],
[
12.034812,
4.0389592,
9.3255648
],
[
10.8969144,
-0.1306096,
10.6616728
],
[
12.393808,
1.1470652,
12.0049312
],
[
13.6532132,
2.8626856,
10.5782788
],
[
15.03716,
3.9743432,
12.3225828
],
[
13.7825764,
0.1090436,
13.6419792
],
[
14.900056,
1.215158,
15.2117544
],
[
11.0694916,
2.495014,
13.6046036
],
[
12.135344,
4.0269872,
15.0375208
],
[
10.7165964,
5.3947472,
-0.0550548
],
[
12.245798,
6.6143004,
1.394164
],
[
13.590598,
7.897338,
0.0599092
],
[
15.1815784,
9.3211532,
1.317576
],
[
13.5032024,
5.3748212,
2.782342
],
[
14.8607616,
6.84331,
4.1076096
],
[
10.8595388,
7.9905884,
2.6829908
],
[
12.0947376,
9.6184196,
3.9424124
],
[
10.8488952,
5.53582,
5.505316
],
[
12.167488,
7.1275384,
6.6292572
],
[
13.601504,
8.329806,
5.3884824
],
[
14.9540612,
9.5529016,
6.7811212
],
[
13.3651964,
5.5253076,
8.181632
],
[
15.0429164,
6.9017432,
9.7273648
],
[
11.0207672,
8.2942836,
8.263304
],
[
12.1924652,
9.8100044,
9.3143472
],
[
10.80883,
5.7450184,
10.7617784
],
[
12.362812,
6.769838,
12.212998
],
[
13.553042,
8.4251228,
10.7185972
],
[
15.1544692,
9.5783708,
12.202584
],
[
13.590106,
5.3081224,
13.6612164
],
[
15.1375936,
6.7026472,
15.2040464
],
[
10.95192,
8.1975892,
13.6202492
],
[
12.14092,
9.4922708,
15.1031536
],
[
10.6937348,
11.0785444,
-0.0024436
],
[
12.3963828,
12.1441344,
1.0057464
],
[
13.5718692,
13.7001008,
-0.2956592
],
[
15.0194972,
14.837818,
1.3630204
],
[
13.6644144,
10.7094952,
2.5532832
],
[
14.5808956,
12.2651008,
3.898854
],
[
11.1424552,
13.4423748,
2.4599836
],
[
12.1137124,
15.06422,
3.8121964
],
[
10.7119224,
11.0773636,
5.2057044
],
[
12.0452916,
12.519596,
6.7024832
],
[
13.569114,
13.8391564,
5.5307688
],
[
15.080538,
15.1702788,
6.9181268
],
[
13.7138276,
11.1878504,
7.8684248
],
[
14.9784808,
12.25982,
9.4508444
],
[
11.035396,
13.7380668,
8.21927
],
[
12.5236304,
15.0920344,
9.5212004
],
[
10.6693152,
10.7990064,
10.9511
],
[
12.2762856,
12.1759012,
12.0598548
],
[
13.7154184,
13.5053016,
10.912806
],
[
15.1813652,
14.756392,
12.3480356
],
[
13.7748028,
10.9456224,
13.5822176
],
[
15.086524,
12.4021392,
14.8978584
],
[
11.0416608,
13.5784784,
13.4582992
],
[
12.1976968,
15.321618,
14.8025252
]
] |
[
true,
true,
true
] |
Si214
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 214
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_1325"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1061482677227543633316535
|
10614826772275436333165353519984990509753652760064763460831914553854143353717825989855780460171890696932993311500090094166921262371582037242716141244252700
| 2025-04-16T18:43:26
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -73.97456
|
[
[
-0.179453,
0.106466,
-0.117194
],
[
0.728803,
-0.0994304,
-0.500896
],
[
-0.303181,
0.285864,
0.439124
],
[
0.0729817,
-0.808107,
-0.159057
],
[
-0.364335,
0.325634,
0.0905776
],
[
-0.0622316,
0.494325,
-0.274386
],
[
-0.0726644,
0.0689278,
0.724484
],
[
0.350186,
-0.381458,
-0.336503
],
[
-0.153502,
-0.0652549,
0.108192
],
[
-0.226061,
0.0857655,
-0.0480077
],
[
0.117416,
0.320608,
-0.105997
],
[
0.331521,
-0.15529,
0.0727229
],
[
0.104914,
-0.441278,
0.0563899
],
[
-0.336781,
0.112327,
0.0521824
],
[
-0.0285423,
0.0471016,
0.0549713
],
[
0.0209098,
0.103764,
-0.0566285
]
] |
[
[
3.07703,
1.70004,
0.834177
],
[
1.70004,
2.61714,
2.69342
],
[
0.834177,
2.69342,
4.99045
]
] | true
| null | null | null | null | null | 0.889908
| 0.447872
| null |
CO_7693021161585937106607742
|
7693021161585937106607742951602264500914880145578827416725000617023784345847701949209358516314597800162755592945772512504690119359568132043084374597597232
|
9900582285151462711288588686503810440650851602896158120984438875521545550644225922973103507666446983488372951217092069178952358236828565320416790733149115
|
[
[
5.45679,
5.45552,
-0.006047
],
[
-0.014421,
5.46389,
5.46471
],
[
5.45082,
-0.000065,
5.45038
]
] |
[
[
0.00389383,
-0.0276097,
0.0113461
],
[
1.28728,
1.3781,
1.39508
],
[
2.72955,
0.0323899,
2.71117
],
[
4.11248,
1.41383,
4.09856
],
[
-0.0100819,
2.73103,
2.7497
],
[
1.36751,
4.08473,
4.09531
],
[
2.73319,
2.7397,
5.40125
],
[
4.03086,
4.11373,
6.85783
],
[
2.71554,
2.72683,
-0.0072103
],
[
4.09238,
4.07696,
1.3793
],
[
5.4724,
2.68392,
2.69547
],
[
6.79555,
4.09921,
4.05084
],
[
2.73321,
5.50626,
2.73473
],
[
4.1237,
6.8159,
4.1255
],
[
5.44745,
5.41107,
5.46863
],
[
6.82947,
6.80794,
6.77641
]
] |
[
true,
true,
true
] |
Si16
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_874"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1061842194862923223037410
|
10618421948629232230374105287495812794310144328383015773109507174658738704867417758893042458072030908323550895872884687953066075787487235473275124981645537
| 2025-04-16T20:22:27
|
DS_yg0yzoiwoux8_0
| 1
|
VASP
|
DFT-PBE
| -930.7225
|
[
[
0.327591,
0.244638,
-0.162481
],
[
0.19755,
0.381323,
0.348227
],
[
-0.345077,
-0.30227,
0.203084
],
[
-0.681866,
0.649302,
-0.12349
],
[
0.547761,
0.463333,
0.383403
],
[
1.19607,
0.00482651,
-0.496675
],
[
-0.86814,
-0.116986,
0.124433
],
[
0.466006,
-0.294345,
0.26393
],
[
-0.11295,
0.795741,
-0.10994
],
[
0.499225,
0.0281459,
-0.475268
],
[
0.0593427,
-0.0400888,
-0.100109
],
[
-0.310225,
-0.675832,
0.274761
],
[
0.223918,
0.508125,
0.545332
],
[
-0.0518976,
-0.906457,
-0.261829
],
[
0.0225147,
0.528181,
-0.798634
],
[
1.008,
0.135544,
-1.28234
],
[
0.111696,
-0.334342,
-0.0673159
],
[
0.526513,
-0.585191,
0.123023
],
[
-0.825046,
1.70515,
0.627842
],
[
-0.472217,
0.015806,
0.426888
],
[
0.609817,
0.54528,
0.122112
],
[
0.189511,
-0.844861,
-0.0141957
],
[
-0.0886232,
-0.505959,
0.161574
],
[
0.0415424,
0.209488,
0.169303
],
[
0.346302,
-0.842857,
-0.598292
],
[
-0.0287075,
-0.957937,
-0.309934
],
[
0.08116,
0.377906,
-0.269728
],
[
-0.141283,
0.215129,
0.9358
],
[
0.20444,
-0.0703725,
0.81966
],
[
-0.444423,
-0.496353,
-0.20903
],
[
-0.998576,
1.05544,
0.487222
],
[
0.477223,
-0.258948,
-0.907317
],
[
-0.455526,
0.289071,
0.267036
],
[
0.216971,
0.0890719,
0.931221
],
[
0.0576992,
-0.0666274,
-0.253286
],
[
0.0204074,
0.143101,
0.611071
],
[
-0.465203,
-0.0405737,
-0.234867
],
[
-0.522719,
0.513642,
-0.401283
],
[
-0.357487,
0.850361,
-0.058548
],
[
-0.688283,
0.209494,
-0.328593
],
[
-0.467185,
-0.12218,
-0.335159
],
[
0.0175763,
0.491973,
-0.419554
],
[
0.205541,
0.381673,
0.529772
],
[
-0.0742103,
-0.404864,
0.0987533
],
[
0.289592,
-0.283531,
0.408075
],
[
0.00403712,
0.196472,
-1.03421
],
[
0.169381,
0.303442,
-0.129015
],
[
0.452647,
0.321992,
-0.375083
],
[
-0.109167,
-0.349331,
-0.308225
],
[
-0.120593,
-0.27093,
-0.0437518
],
[
0.302793,
0.411317,
0.619419
],
[
-0.284298,
-0.433475,
-1.16115
],
[
0.0494342,
-0.894609,
0.424286
],
[
-0.201446,
0.2687,
-0.165425
],
[
0.352774,
0.433822,
0.61987
],
[
-0.644438,
0.134865,
0.749132
],
[
-0.103009,
1.1893,
-0.206332
],
[
-0.0583242,
0.624276,
-0.233369
],
[
-0.0697398,
0.120489,
0.330995
],
[
0.282383,
-0.591676,
-0.210156
],
[
-0.0654672,
-0.00366998,
-0.655165
],
[
1.07535,
-0.0210143,
-0.480332
],
[
-0.232324,
0.582135,
0.311528
],
[
0.359047,
0.509863,
-0.239576
],
[
-0.0236698,
0.932086,
0.203078
],
[
-0.440355,
-0.286829,
0.754006
],
[
0.346914,
-1.04668,
-0.0229846
],
[
0.532227,
0.35267,
-0.075853
],
[
-0.452359,
-0.129661,
-0.0816052
],
[
-0.842706,
-0.00206121,
-0.0756505
],
[
-0.443079,
-0.386657,
0.579313
],
[
-0.410547,
1.53606,
-0.0860807
],
[
0.562223,
-0.272162,
-0.229599
],
[
-0.17666,
0.281338,
0.150814
],
[
-0.377281,
-0.266854,
0.227531
],
[
-0.429127,
0.531255,
-0.332885
],
[
-0.466252,
-0.0859719,
-0.119144
],
[
-0.014626,
0.114918,
0.706798
],
[
0.390389,
-0.110986,
-0.874846
],
[
0.265769,
0.0842867,
0.361214
],
[
0.653279,
0.0194575,
0.185034
],
[
0.0789036,
-0.21576,
-0.0353366
],
[
-0.147467,
-0.575565,
-0.274674
],
[
-0.297478,
0.420781,
-0.18791
],
[
-0.169639,
-0.0405198,
0.645503
],
[
-0.00306059,
0.282469,
0.543642
],
[
-0.013004,
0.588071,
0.197315
],
[
-0.331425,
-0.171869,
0.998918
],
[
-0.114082,
-0.0955134,
-0.506434
],
[
-0.433953,
-0.201819,
0.839742
],
[
-0.199276,
-0.479,
0.0840835
],
[
0.173867,
0.0880579,
0.284148
],
[
-0.727326,
-0.596021,
-0.285948
],
[
0.205691,
-0.175201,
0.435532
],
[
0.365326,
0.136728,
-0.598201
],
[
0.390062,
0.312737,
0.11144
],
[
0.60522,
-1.15933,
-1.55586
],
[
-0.813934,
0.966357,
-0.40215
],
[
-0.0768831,
0.206529,
-0.705191
],
[
1.35126,
0.243468,
0.0204794
],
[
-0.433707,
-0.144222,
-0.549941
],
[
-0.206571,
-0.283757,
0.558403
],
[
1.75668,
-0.739903,
0.25882
],
[
-0.106255,
0.349073,
-0.0594205
],
[
0.43905,
-0.295942,
0.172311
],
[
-0.11302,
-0.258932,
-0.804632
],
[
0.0712509,
0.625974,
0.126331
],
[
-0.134291,
0.19401,
0.603606
],
[
0.0923144,
-0.419497,
0.223121
],
[
1.65667,
-0.509418,
-0.137477
],
[
0.155614,
-0.62136,
0.195994
],
[
0.700492,
0.326389,
0.10815
],
[
0.148952,
-0.214742,
-1.19495
],
[
0.31078,
0.367815,
-0.185601
],
[
-0.0888249,
-0.0842851,
-0.539061
],
[
-1.03227,
-0.335886,
-0.512134
],
[
-0.260508,
0.330357,
1.31537
],
[
0.605586,
0.458769,
-0.680085
],
[
-0.492076,
-0.262721,
-0.540361
],
[
-0.226629,
-0.103296,
0.24766
],
[
-0.0499748,
0.323621,
-0.449447
],
[
0.426746,
0.0588903,
0.0557455
],
[
-0.116427,
-0.0804719,
0.425111
],
[
0.0263697,
-0.0876614,
0.587284
],
[
0.689458,
0.565922,
-0.630113
],
[
-0.756677,
-0.581077,
0.544973
],
[
-0.0346001,
-0.250409,
0.0513943
],
[
-0.468789,
0.266979,
-0.146467
],
[
0.000782035,
0.802146,
0.105294
],
[
0.169349,
-0.394317,
-0.51839
],
[
-0.711618,
-0.101621,
0.208574
],
[
-0.607177,
-0.559712,
0.0400373
],
[
0.450945,
-0.464504,
-0.776088
],
[
-0.524561,
0.557737,
-0.0222931
],
[
-0.059067,
-0.351396,
-0.100863
],
[
-0.463512,
-0.113042,
0.675659
],
[
-0.159174,
0.274455,
-0.0346895
],
[
0.657868,
0.266658,
-0.121617
],
[
-0.425659,
-0.652848,
-0.446189
],
[
0.543284,
-0.00497786,
0.156712
],
[
0.0165542,
0.364064,
0.755339
],
[
-0.813037,
0.451394,
-1.16189
],
[
0.625818,
-0.545398,
-0.356722
],
[
-0.729881,
0.0564777,
0.153265
],
[
-0.168252,
-0.188842,
-0.647841
],
[
0.631513,
0.191822,
0.269755
],
[
-0.37087,
-0.0805422,
1.39386
],
[
-0.287344,
-0.194852,
0.339671
],
[
0.282548,
-2.10345,
-0.282509
],
[
-0.361396,
0.213913,
0.0522542
],
[
0.0380072,
0.234315,
-0.163574
],
[
0.256175,
0.146855,
0.979593
],
[
-0.0833634,
0.27986,
0.0876627
],
[
-0.155306,
0.0744633,
0.242754
],
[
-0.066677,
-0.134891,
0.0528248
],
[
0.620916,
0.323836,
0.29161
],
[
-0.173732,
0.390383,
0.0283272
],
[
0.26194,
-0.476178,
-0.0763599
],
[
-0.0653448,
-0.191779,
0.00461244
],
[
-0.309602,
0.154666,
0.00267675
],
[
-0.0796232,
-1.18752,
0.122287
],
[
0.147509,
0.120472,
0.0363208
],
[
0.121908,
0.440885,
0.612674
],
[
0.263781,
-0.0709678,
0.174198
],
[
-0.322797,
0.132417,
0.405243
],
[
-0.383418,
-0.371247,
-0.497181
],
[
0.519649,
0.211685,
-0.0967476
],
[
0.0917811,
-0.445266,
-0.465312
],
[
0.0657888,
-0.537648,
-0.564149
],
[
0.643475,
-0.421813,
-0.198787
],
[
0.186304,
0.626162,
-0.606299
],
[
-0.0635163,
-0.59973,
0.0634828
],
[
0.301501,
1.35336,
0.551562
],
[
1.34012,
-0.331145,
-0.200814
],
[
0.500946,
0.315605,
-0.17388
],
[
-0.778137,
0.232365,
0.51012
],
[
-0.0706095,
-1.15573,
-0.0653898
],
[
-0.0588905,
-0.173235,
-1.67901
],
[
-0.0615801,
-0.00402601,
-0.76959
],
[
0.130663,
0.181655,
0.185205
],
[
-0.459212,
0.610728,
-0.385915
],
[
-0.216832,
0.41793,
-0.118804
],
[
0.228644,
-0.418497,
0.717617
],
[
0.316989,
-0.410721,
-0.959274
],
[
0.177208,
-0.71468,
-0.393711
],
[
1.47635,
0.458703,
0.493025
],
[
-0.0370181,
-0.951957,
0.138233
],
[
-0.413377,
-0.160992,
0.153748
],
[
0.616376,
-0.15533,
-0.32054
],
[
-0.0378181,
-0.894247,
-0.0669252
],
[
-0.0762904,
-0.707662,
-0.307547
],
[
0.0513123,
-0.243565,
0.275713
],
[
0.302191,
-0.246608,
0.193003
],
[
0.186412,
-0.527211,
0.0444082
],
[
0.635559,
0.644195,
-0.149048
],
[
0.318334,
0.280662,
-0.0716684
],
[
0.0283166,
0.0646037,
0.0335228
],
[
-0.229196,
0.397596,
0.0781593
],
[
-0.455155,
0.120996,
-0.510384
],
[
-0.0766463,
0.549781,
-0.490063
],
[
-0.12838,
0.227105,
-0.00483715
],
[
-0.783009,
0.0723369,
-0.193273
],
[
0.126471,
-0.482302,
1.35793
],
[
0.0080138,
1.34649,
0.148866
],
[
0.194334,
0.177358,
-0.27169
],
[
0.0702774,
0.179928,
-0.544825
],
[
-0.426994,
-0.0826523,
0.348182
],
[
-0.189299,
-0.527843,
-0.0392816
],
[
0.164543,
0.147937,
0.635136
],
[
0.197331,
-0.287245,
-0.437842
],
[
-0.277773,
-0.106314,
-0.151579
],
[
0.445709,
0.691039,
0.316866
],
[
-0.356346,
0.484481,
-0.0998354
],
[
0.0474611,
-0.152401,
-0.0460912
],
[
0.122061,
0.143252,
0.105467
],
[
-0.392427,
-0.238692,
-0.734832
],
[
0.0745535,
-0.238554,
0.201139
],
[
-2.0809,
0.553195,
0.136362
],
[
0.00888502,
0.064314,
0.387509
],
[
0.2748,
-0.480045,
-0.0822243
],
[
-0.104502,
0.158456,
0.741461
],
[
-0.213674,
-0.182483,
0.364445
],
[
-0.544661,
-0.110214,
0.314973
],
[
0.282805,
0.319714,
0.0405916
],
[
0.719692,
-0.0527554,
-0.716741
],
[
-0.490528,
0.399883,
1.1116
],
[
0.287315,
0.159282,
-0.119745
],
[
0.424259,
0.0657016,
-0.731243
],
[
-1.5299,
0.0493565,
-0.280195
],
[
0.156125,
-0.952197,
-0.313577
],
[
-0.994142,
-0.173294,
-0.14908
],
[
0.659855,
0.297207,
0.425392
],
[
-0.00593174,
-0.0420292,
-0.2338
],
[
-0.401635,
0.115557,
-0.0154407
],
[
0.0515426,
0.140942,
-0.367891
],
[
-0.333022,
0.354029,
-0.0253312
],
[
-0.313769,
-0.302507,
0.224407
],
[
-0.468504,
-0.739172,
0.220284
],
[
-0.179637,
-0.283134,
0.293807
],
[
-0.0235376,
-0.249106,
-0.76566
],
[
-0.0345227,
-0.302958,
0.276706
],
[
0.309576,
0.325278,
-0.228044
],
[
0.0872026,
0.253848,
-0.0432729
],
[
-0.509481,
0.0978635,
1.40783
],
[
0.317327,
-0.0860321,
-0.158978
],
[
-0.490381,
-0.161445,
0.728111
],
[
1.91559,
-0.568776,
0.738813
],
[
-0.407568,
1.04424,
0.168751
],
[
-0.0156376,
0.0211942,
0.952415
],
[
0.119665,
-0.348691,
-0.101581
]
] |
[
[
0.00276339,
-0.000881599,
-0.00365789
],
[
-0.000881599,
-0.000119638,
0.000438859
],
[
-0.00365789,
0.000438859,
-0.000191213
]
] | true
| null | null | null | null | null | 2.15749
| 0.758346
| null |
CO_8331062149188202638588489
|
8331062149188202638588489577608651471933800017217613767541350054501074206653842635312803758725499888482304867996226321770119196857108643890450096556137030
|
7560685738283534812004522076721096515748777785233195748532957939217749057932169229728544388808204579903129465800089405298779020416919552350494825235707638
|
[
[
0,
16.42598265,
16.42598265
],
[
16.42598265,
0,
16.42598265
],
[
16.42598265,
16.42598265,
0
]
] |
[
[
2.91713412,
3.17180452,
3.20994188
],
[
3.29946069,
6.54240565,
6.36251272
],
[
3.32404825,
10.12930444,
9.71402045
],
[
3.67492169,
12.85367358,
13.19026299
],
[
3.39047804,
16.40324006,
16.23245994
],
[
6.11866375,
3.29042738,
7.10322812
],
[
6.91521649,
6.79952517,
9.86635534
],
[
6.39597081,
9.94531028,
13.08705969
],
[
6.58440771,
13.07784143,
16.51811434
],
[
6.63652456,
16.45947276,
19.57618093
],
[
10.09507483,
3.37107994,
10.1504184
],
[
9.5975765,
6.69035907,
13.08712424
],
[
9.80415097,
9.78951772,
16.18086297
],
[
9.76024629,
13.64036316,
19.81365448
],
[
9.69901433,
16.14460212,
23.09594706
],
[
12.62956486,
3.05558955,
13.6053796
],
[
12.93067201,
6.68720923,
16.43419958
],
[
12.90039121,
10.14635708,
19.73896734
],
[
13.20652619,
13.1947118,
22.75609561
],
[
13.24776641,
16.39090086,
26.18535245
],
[
16.33756684,
3.31370974,
16.54971793
],
[
16.31018473,
6.52108489,
19.77206701
],
[
16.57652136,
10.13677219,
22.87648821
],
[
16.54031028,
13.0659293,
26.23220707
],
[
16.15338706,
16.73873681,
29.83239005
],
[
6.59489636,
6.90866991,
3.40855287
],
[
6.7247357,
9.62997905,
6.67913619
],
[
6.63780004,
13.26435222,
10.00430354
],
[
6.37357135,
16.46254278,
12.99539104
],
[
6.75375745,
19.93842904,
16.62969621
],
[
9.86423212,
6.23780026,
6.41070721
],
[
9.7185872,
10.06708611,
9.92039568
],
[
10.02167369,
12.96305173,
13.02340572
],
[
9.77150416,
16.37027607,
15.94882921
],
[
9.57530894,
19.42152209,
20.25815504
],
[
13.31002778,
6.5778452,
9.74672524
],
[
13.27718387,
9.67514968,
13.2620741
],
[
13.14722609,
13.06570082,
16.55387322
],
[
13.33659188,
16.42397835,
19.86684772
],
[
13.28997248,
19.6524351,
23.50388059
],
[
16.67672577,
6.74559226,
13.3874027
],
[
16.44743088,
9.83407369,
16.60998914
],
[
16.2659241,
12.87018185,
19.50560521
],
[
16.45157909,
16.37018293,
23.06125588
],
[
16.60838497,
19.91416671,
26.29902304
],
[
19.69126284,
6.49847863,
16.54808158
],
[
19.48229691,
9.63262117,
19.61300125
],
[
19.59679176,
12.95077512,
23.11715662
],
[
19.8919849,
16.55844243,
26.44661263
],
[
19.69405246,
19.75051136,
29.71269178
],
[
9.67314801,
9.44461216,
3.0222039
],
[
10.02054834,
13.03524951,
6.7998918
],
[
10.02871123,
16.54134972,
9.53178502
],
[
9.92030484,
19.44385912,
13.37871237
],
[
9.95221905,
22.84027237,
16.22654691
],
[
13.70835688,
9.66695935,
6.50920003
],
[
13.05659409,
12.84614703,
9.94122185
],
[
13.1228023,
16.13173647,
13.26449414
],
[
13.176408,
19.67330382,
16.40969678
],
[
13.10316438,
23.17554162,
20.06750819
],
[
16.50333359,
9.9287749,
10.18915432
],
[
16.15140297,
13.17594988,
13.22027276
],
[
16.53230771,
16.29113141,
16.29837067
],
[
16.16398593,
19.42491323,
19.8935636
],
[
16.48970117,
22.49265061,
23.05296306
],
[
19.68945746,
10.14740259,
12.99128487
],
[
19.57973124,
13.47024452,
16.43720997
],
[
19.58574298,
16.13675148,
19.81940407
],
[
19.90153792,
19.76953232,
22.8884391
],
[
19.95348099,
23.05339292,
26.40407705
],
[
23.06206913,
10.02930996,
16.03271227
],
[
23.36909883,
12.87826114,
19.6049374
],
[
22.80466938,
16.42561569,
23.06764312
],
[
23.15470395,
19.67414828,
26.22287596
],
[
23.10213358,
23.00709629,
29.55418827
],
[
13.44837891,
12.84073812,
3.26873277
],
[
13.19065902,
16.30040306,
6.70363209
],
[
13.23638616,
19.79556077,
9.76626099
],
[
12.92246428,
22.93433625,
13.91144723
],
[
13.03950006,
26.19673237,
16.37958336
],
[
16.36520405,
12.92277769,
6.49786315
],
[
16.53572694,
16.52627543,
9.89131709
],
[
16.40866769,
19.91248929,
13.32873369
],
[
16.50521058,
22.79725633,
16.62110246
],
[
16.43750482,
26.22830475,
19.5871249
],
[
19.69532679,
13.09468167,
9.39698962
],
[
19.73945897,
16.31102804,
12.98798654
],
[
19.86542113,
20.05177062,
15.85456279
],
[
19.71516215,
23.04886904,
19.83018132
],
[
20.12734722,
26.48405106,
22.73084444
],
[
22.97551586,
13.25481825,
12.83261974
],
[
23.04594916,
16.43664985,
16.18733283
],
[
23.30290935,
19.81841342,
19.72069738
],
[
22.98155586,
23.0907121,
22.73767634
],
[
22.9634293,
26.35167373,
26.26888103
],
[
26.2365317,
12.84634118,
16.30296206
],
[
26.02062234,
16.2786585,
19.82351385
],
[
26.71200329,
19.18042217,
23.2057311
],
[
26.32695427,
22.89698964,
26.53648641
],
[
25.72947837,
26.1025627,
29.55230372
],
[
16.54409663,
16.51058139,
3.50676628
],
[
16.49586749,
19.78666199,
6.4493293
],
[
16.01354528,
23.08395429,
9.81564669
],
[
16.32698457,
26.20491481,
13.15218608
],
[
16.3127278,
29.82210919,
16.4414597
],
[
19.85048909,
16.57322417,
6.59768007
],
[
19.63945233,
19.6832284,
9.55082306
],
[
19.3927781,
22.95825298,
12.63314392
],
[
19.6099787,
26.5468085,
16.30949582
],
[
19.38572084,
29.9104271,
19.5776182
],
[
23.10651833,
16.86076396,
9.67960046
],
[
22.60958275,
19.55593262,
13.1877209
],
[
22.77034088,
23.20278149,
16.46720168
],
[
22.83087901,
26.2068396,
19.89868374
],
[
23.2566822,
29.68154598,
23.02267962
],
[
26.45120123,
16.52339365,
12.97653467
],
[
26.3036463,
19.6873638,
16.31876024
],
[
26.15339011,
22.58609359,
19.76640941
],
[
26.61996769,
26.216947,
23.17734405
],
[
26.46868981,
29.53489218,
26.1123015
],
[
29.37420796,
16.11078217,
16.63377232
],
[
29.44953472,
19.60508704,
19.75639777
],
[
29.62110822,
23.11817651,
22.83284438
],
[
29.56182636,
26.37487067,
26.15481457
],
[
29.3115816,
29.29363753,
29.3347718
],
[
0.42736497,
16.7466814,
16.40097754
],
[
32.56349351,
19.76034921,
19.83218989
],
[
16.60250776,
22.873409,
6.66873821
],
[
16.40157397,
26.01929644,
9.65269569
],
[
32.74378624,
29.86976458,
29.87187417
],
[
3.64477065,
16.55982583,
19.69261404
],
[
3.26812501,
3.52634457,
6.3649078
],
[
3.53385076,
7.10197383,
9.77376569
],
[
19.75482712,
26.05020176,
13.16805572
],
[
3.17812951,
13.30690685,
16.32308537
],
[
6.65926058,
16.66259203,
22.58752282
],
[
7.01085119,
3.54186565,
10.14469214
],
[
22.43413732,
22.78837267,
13.10176373
],
[
6.78456931,
10.11707399,
16.8692805
],
[
22.556208,
29.50297436,
19.66791199
],
[
9.95351588,
16.22238834,
26.0147604
],
[
26.09515491,
19.61062473,
13.46779984
],
[
25.88872762,
23.25498359,
16.6408322
],
[
9.97557022,
9.99061199,
19.73027718
],
[
26.43580351,
29.46430218,
23.08697141
],
[
29.34342107,
16.10151841,
13.38971942
],
[
13.31459421,
3.20098068,
16.39743331
],
[
13.1482284,
6.74640206,
19.56997946
],
[
13.29999414,
10.45404612,
23.14618659
],
[
13.47618678,
13.15374704,
26.08000047
],
[
3.41486767,
19.70117921,
16.50945588
],
[
19.69202123,
6.46213089,
19.42781078
],
[
3.46431448,
9.74155451,
6.37896022
],
[
19.76749484,
13.28625429,
26.1568716
],
[
3.17282145,
16.13504318,
13.0835828
],
[
6.08031188,
3.23251413,
3.21203372
],
[
6.5932324,
6.33983928,
6.53425853
],
[
6.46588275,
10.12779818,
9.89243619
],
[
6.77750515,
13.12521757,
13.25731976
],
[
6.72527316,
16.329264,
16.33196492
],
[
9.97045402,
3.4042739,
7.01550237
],
[
10.02006065,
6.51213913,
9.97092282
],
[
9.62258883,
9.71157101,
12.86931226
],
[
9.8070357,
13.16799954,
16.16993295
],
[
10.29695492,
16.50052869,
19.08691842
],
[
13.66758069,
3.65037405,
10.56763541
],
[
12.58265685,
6.43254786,
13.34818978
],
[
13.09074305,
10.02538612,
16.62755262
],
[
12.98888307,
13.46477105,
19.73037853
],
[
12.65672095,
16.71450405,
23.14025943
],
[
16.13255957,
3.30510531,
13.54178049
],
[
16.3832521,
6.85142224,
16.47286733
],
[
16.10188964,
9.40326468,
19.63469143
],
[
16.10492746,
13.32386503,
22.9093387
],
[
16.23749056,
16.20830224,
26.32612706
],
[
6.95761753,
23.0631309,
16.26261903
],
[
22.89937207,
10.07594218,
19.46050193
],
[
6.46552729,
13.14426137,
7.17428101
],
[
6.78806525,
16.55446767,
10.03835789
],
[
22.92721115,
19.64004022,
29.38436185
],
[
9.93164928,
22.45691901,
19.78642759
],
[
9.94821209,
9.61086134,
6.73029228
],
[
9.78396393,
13.47424884,
9.6574699
],
[
9.74318856,
16.40690978,
13.03181517
],
[
9.85254848,
19.98664652,
17.12962641
],
[
12.74180393,
6.26480753,
6.67123266
],
[
13.06400418,
9.96000611,
9.82273976
],
[
13.16508081,
12.93023098,
13.12341597
],
[
13.03010046,
16.57496713,
16.58025285
],
[
13.09256518,
20.1242455,
20.00617275
],
[
16.62648394,
6.9051035,
10.24322668
],
[
16.35060579,
10.00737175,
13.27390245
],
[
16.24442938,
13.27573444,
16.42019101
],
[
16.49218035,
16.33646137,
19.54804453
],
[
16.3177714,
19.3320951,
23.19996147
],
[
19.68105294,
6.40517281,
13.28828997
],
[
19.74910907,
10.12645273,
16.35376483
],
[
20.0300259,
12.90070231,
19.58416001
],
[
19.76132163,
16.53580004,
23.27030854
],
[
19.80698652,
19.57573217,
26.5948839
],
[
9.86002904,
26.13404244,
16.36355307
],
[
10.36292118,
12.65062609,
3.10799122
],
[
25.99409258,
16.31362121,
22.65261324
],
[
9.9132576,
19.37239115,
10.00815067
],
[
9.83759082,
22.60428553,
13.12853283
],
[
12.90933203,
9.78336783,
3.6522067
],
[
13.29700099,
13.03095543,
6.36309634
],
[
13.45666614,
16.75027163,
9.98089142
],
[
13.09066191,
19.43028913,
12.96024338
],
[
13.25186289,
23.13525066,
16.95734496
],
[
16.84131116,
26.07640318,
22.96829829
],
[
16.08102092,
12.86361343,
9.59099099
],
[
16.55724251,
16.22639218,
13.14453765
],
[
16.34293255,
19.61080016,
16.56618383
],
[
16.52708112,
22.71569722,
19.93491059
],
[
19.88252748,
10.00340389,
10.0290363
],
[
19.53359065,
13.28929409,
12.54288134
],
[
20.24280726,
16.38977535,
16.231159
],
[
19.85767283,
19.73900167,
19.29180249
],
[
19.56422298,
23.22636591,
23.10076316
],
[
22.74627518,
26.15985489,
29.22211289
],
[
23.19506768,
13.11593213,
16.00347796
],
[
22.98481872,
16.26671205,
19.57174854
],
[
22.88704371,
19.63473693,
22.88944946
],
[
22.93130204,
23.08927023,
26.50028765
],
[
29.72820678,
29.34799193,
32.26756596
],
[
13.17294622,
16.24887885,
3.3970826
],
[
29.61730117,
19.97499327,
23.17211911
],
[
29.6422483,
23.19405633,
26.30654138
],
[
29.13224486,
26.28044607,
29.74034919
],
[
16.55152085,
13.291575,
3.39447826
],
[
16.13479006,
16.17461699,
6.49302487
],
[
16.55486929,
19.67412003,
10.15299449
],
[
16.17446127,
23.07017404,
13.33758105
],
[
16.40750063,
26.11117386,
16.48583302
],
[
20.20074278,
29.64851908,
22.79297589
],
[
19.96819784,
16.69696094,
9.61276938
],
[
19.66392557,
19.96153349,
12.67635132
],
[
19.64519716,
23.34449386,
16.45817183
],
[
19.54588632,
26.48308981,
19.82586687
],
[
22.89870715,
13.71501843,
9.59186781
],
[
22.80161793,
16.28656433,
12.86827611
],
[
22.90067892,
19.76378503,
16.48284513
],
[
23.13148418,
22.94155383,
19.36630155
],
[
23.24422687,
26.21590363,
23.1254859
],
[
26.24410753,
29.64461676,
29.11879346
],
[
25.86577198,
16.69181813,
15.89723602
],
[
26.50501735,
19.13104961,
19.58971939
],
[
26.24064198,
22.80097304,
22.68001638
],
[
26.21230732,
26.20744014,
26.41457391
]
] |
[
true,
true,
true
] |
Pb125Te125
|
PbTe
|
AB
|
[
"Pb",
"Te"
] |
[
0.5,
0.5
] |
[
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 250
| 2
| 0
|
[
0,
0,
0
] |
[
"PbTe_Fan_2021_284"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1061787996440664202191647
|
10617879964406642021916477786939470917720904363166952338219645983524177084481936509709713754581817736491904376793432180892069596213883773741586357213384153
| 2025-04-16T20:04:36
|
DS_yg0yzoiwoux8_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -271.6992
|
[
[
-0.194357,
0.52569,
0.240973
],
[
0.399893,
0.175242,
-0.0512305
],
[
0.208153,
-0.39941,
0.0424642
],
[
-0.148988,
0.130211,
-0.0420521
],
[
-0.0540708,
0.478513,
0.285481
],
[
-0.133059,
0.244887,
-0.108521
],
[
0.0997719,
0.398226,
0.064062
],
[
0.0504533,
-0.370103,
-0.0864393
],
[
-0.102204,
0.256608,
0.224167
],
[
-0.0383012,
-0.466594,
-0.075047
],
[
-0.0470135,
-0.0792805,
-0.0261518
],
[
-0.0275248,
-0.106105,
-0.0170119
],
[
0.0533204,
-0.515858,
-0.00217497
],
[
0.0665777,
0.208335,
-0.0518612
],
[
-0.0267869,
-0.312231,
-0.0498407
],
[
0.161925,
0.131802,
0.0195151
],
[
-0.157277,
-0.477702,
0.08571
],
[
0.123537,
0.576048,
0.108653
],
[
-0.176001,
-0.220982,
0.00441821
],
[
0.130283,
-0.308643,
0.0673768
],
[
-0.00870655,
0.11458,
-0.0248469
],
[
-0.0591288,
-0.243144,
-0.0141977
],
[
0.247655,
0.1148,
0.0442584
],
[
-0.277968,
-0.0457584,
0.0933543
],
[
0.0953993,
0.213325,
0.184026
],
[
-0.188945,
-0.106704,
-0.178061
],
[
0.109807,
0.314989,
-0.0874263
],
[
-0.344597,
-0.58503,
0.18253
],
[
-0.258709,
0.155034,
0.0245792
],
[
0.475846,
0.0373408,
0.0619219
],
[
-0.0364502,
-0.114902,
-0.0438566
],
[
-0.0109083,
-0.339833,
0.102913
],
[
0.114192,
0.243997,
-0.0431479
],
[
-0.0086229,
0.355091,
-0.0600846
],
[
-0.231063,
-0.335329,
0.0156719
],
[
0.121003,
0.131984,
-0.0212875
],
[
-0.192499,
0.0296896,
-0.0489421
],
[
-0.154708,
0.0780895,
0.104086
],
[
0.0577409,
-0.0172698,
0.0329119
],
[
-0.14743,
-0.11802,
-0.104104
],
[
0.191873,
0.0280017,
0.163947
],
[
-0.392958,
0.0206318,
-0.151888
],
[
0.0874214,
0.0228985,
0.229188
],
[
0.069898,
-0.466974,
-0.361308
],
[
-0.181078,
0.369432,
-0.085449
],
[
0.0981751,
0.0788556,
-0.170142
],
[
-0.338196,
0.0768556,
0.155979
],
[
0.25108,
-0.349158,
-0.191964
],
[
0.0518559,
0.315828,
-0.0537448
],
[
0.168204,
-0.423891,
-0.0787352
],
[
-0.51857,
0.25736,
-0.00394711
],
[
0.783916,
-0.15136,
-0.0725637
],
[
0.142477,
0.37527,
-0.0536948
],
[
0.144821,
-0.0214657,
-0.130439
],
[
-0.108509,
-0.40305,
0.0963195
],
[
0.0321547,
0.673141,
-0.128024
],
[
0.422003,
-0.165526,
0.0636223
],
[
-0.266734,
0.372899,
-0.0956444
],
[
-0.0288003,
-0.281775,
0.207782
],
[
-0.0992718,
-0.0795576,
-0.19208
]
] |
[
[
0.43281,
0.00120591,
0.424839
],
[
0.00120591,
0.00326054,
-0.399831
],
[
0.424839,
-0.399831,
0.00101225
]
] | true
| null | null | null | null | null | 0.801685
| 0.358946
| null |
CO_2037880523273348475667745
|
203788052327334847566774528993398249831446767330459571922240926965117090523854325960135684751125456060427302707540763222448454213076678921946754889830773
|
4373761170091553481241177134545383348763482229146744078360845859045704804038957073697172529925686857532407674813360518089328778510395467209837963865622664
|
[
[
20.1157,
0,
0
],
[
0,
19.3563,
0
],
[
0,
0,
15
]
] |
[
[
20.0708,
19.3147,
7.25904
],
[
2.15497,
19.3262,
7.8278
],
[
3.30836,
1.92636,
7.39432
],
[
5.57051,
1.89539,
7.84474
],
[
20.1081,
3.83262,
7.19806
],
[
2.17961,
3.82713,
7.90144
],
[
3.28345,
5.75397,
7.3519
],
[
5.5333,
5.79736,
7.80788
],
[
0.00752931,
7.7725,
7.14145
],
[
2.22712,
7.79281,
7.73043
],
[
3.38562,
9.7061,
7.30297
],
[
5.60965,
9.62513,
7.80867
],
[
20.1057,
11.668,
7.25935
],
[
2.2108,
11.5908,
7.82144
],
[
3.36113,
13.5265,
7.37921
],
[
5.59477,
13.5132,
7.8247
],
[
20.0919,
15.5195,
7.37405
],
[
2.2199,
15.4352,
7.75199
],
[
3.34294,
17.4206,
7.38977
],
[
5.58337,
17.429,
7.79837
],
[
6.72158,
19.3428,
7.35999
],
[
8.96496,
0.0383365,
7.80019
],
[
10.0452,
1.95985,
7.25269
],
[
12.3349,
1.92666,
7.56945
],
[
6.67894,
3.83768,
7.34619
],
[
8.93519,
3.85433,
7.89905
],
[
10.0642,
5.73435,
7.29345
],
[
12.3563,
5.84496,
7.50226
],
[
6.67769,
7.68008,
7.22315
],
[
8.89989,
7.68133,
7.63698
],
[
10.0155,
9.64231,
7.19818
],
[
12.2676,
9.67885,
7.52841
],
[
6.70316,
11.5618,
7.37109
],
[
8.95645,
11.5734,
7.75453
],
[
10.0748,
13.5452,
7.26804
],
[
12.3,
13.5214,
7.6963
],
[
6.73492,
15.4697,
7.43133
],
[
9.00004,
15.4954,
7.7319
],
[
10.079,
17.4645,
7.29101
],
[
12.3233,
17.4869,
7.76926
],
[
13.4673,
19.3545,
7.11019
],
[
15.7058,
0.0360292,
7.70586
],
[
16.7991,
1.9691,
7.15078
],
[
18.9875,
1.95853,
7.8519
],
[
13.4819,
3.85494,
7.22422
],
[
15.7009,
3.90045,
7.72279
],
[
16.8029,
5.84838,
7.15048
],
[
19.0146,
5.84703,
7.70786
],
[
13.4319,
7.76689,
7.05793
],
[
15.6472,
7.81116,
7.5953
],
[
16.7848,
9.71324,
7.07911
],
[
18.9474,
9.71161,
7.66937
],
[
13.4031,
11.5923,
7.15291
],
[
15.6436,
11.6432,
7.61324
],
[
16.7826,
13.6073,
7.18303
],
[
18.9766,
13.5309,
7.84464
],
[
13.3496,
15.5144,
7.24693
],
[
15.6296,
15.4962,
7.6927
],
[
16.7906,
17.444,
7.21784
],
[
18.9776,
17.4336,
7.9319
]
] |
[
true,
true,
true
] |
Si60
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 60
| 1
| 0
|
[
0,
0,
0
] |
[
"Silicene_Fan_2021_160"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1061622082690661425896239
|
10616220826906614258962398395491396087333903631994452378827387157999847633615539453415206027969884057952222286862884288388940301273853379391089481103529744
| 2025-04-16T20:52:01
|
DS_yg0yzoiwoux8_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -271.8546
|
[
[
0.0571973,
0.263463,
0.0177506
],
[
-0.213589,
-0.123175,
0.103651
],
[
0.100152,
0.110854,
-0.0498272
],
[
-0.0606348,
-0.211481,
0.0639631
],
[
0.0662212,
-0.169286,
-0.0712579
],
[
-0.0622519,
0.351698,
-0.0979429
],
[
0.146205,
-0.522598,
-0.0817568
],
[
0.301478,
0.0795504,
-0.111442
],
[
-0.05842,
0.0959667,
-0.0475045
],
[
-0.170336,
0.420438,
0.11867
],
[
0.286653,
-0.0787316,
0.103144
],
[
-0.437032,
0.161333,
0.0374508
],
[
-0.334451,
-0.311407,
-0.0461015
],
[
0.420479,
-0.142738,
0.0738514
],
[
-0.191624,
0.0871388,
0.0448727
],
[
0.02839,
-0.172498,
0.00360249
],
[
-0.111224,
0.00230017,
-0.0978455
],
[
0.11791,
-0.165385,
0.0504842
],
[
0.227623,
0.0573805,
0.0616941
],
[
-0.258995,
0.0487355,
-0.114226
],
[
-0.0486108,
0.143604,
-0.0249923
],
[
-0.186419,
0.28836,
0.016681
],
[
-0.302727,
-0.199103,
0.0249948
],
[
0.422296,
-0.258162,
-0.0347796
],
[
-0.240573,
0.291075,
-0.0471826
],
[
0.0509422,
0.249817,
0.0400956
],
[
-0.541701,
-0.0891353,
0.00570078
],
[
0.0994143,
0.21523,
0.0433881
],
[
-0.0404234,
-0.372552,
0.108589
],
[
0.0644692,
-0.15476,
-0.0559007
],
[
0.165246,
0.132405,
-0.0915804
],
[
-0.0175574,
-0.0481679,
0.025743
],
[
0.0713162,
0.217144,
-0.0314785
],
[
-0.116779,
-0.256935,
0.0356983
],
[
0.321464,
0.0821334,
-0.0324462
],
[
-0.017304,
-0.154696,
-0.0138747
],
[
0.336201,
-0.115693,
-0.0230499
],
[
-0.0966504,
0.0336548,
0.0211975
],
[
0.248275,
-0.334717,
0.0673975
],
[
-0.322335,
-0.164018,
-0.0590009
],
[
-0.148079,
0.201929,
0.0135368
],
[
0.306737,
-0.00351971,
0.0667255
],
[
0.00116197,
0.0317262,
-0.025847
],
[
0.00589789,
-0.172319,
-0.0065572
],
[
0.117102,
-0.0238754,
-0.0584369
],
[
0.18659,
-0.141051,
0.0170952
],
[
-0.181254,
0.13121,
0.0282894
],
[
0.105032,
0.0441748,
0.110911
],
[
0.073647,
0.125506,
-0.0130908
],
[
0.0863847,
-0.265978,
0.0209488
],
[
0.0418824,
0.0357941,
-0.011652
],
[
0.183757,
-0.106418,
-0.094134
],
[
0.016829,
0.282401,
0.114792
],
[
-0.102755,
0.0580103,
-0.0134705
],
[
0.247029,
-0.22045,
-0.00927015
],
[
-0.406021,
0.311332,
-0.0587253
],
[
-0.435076,
0.113761,
-0.210283
],
[
0.376769,
0.491175,
0.0629265
],
[
-0.10457,
-0.284668,
0.171526
],
[
-0.0733557,
0.104218,
-0.0417144
]
] |
[
[
0.0223545,
0.176902,
-0.101443
],
[
0.176902,
-0.435902,
-0.159245
],
[
-0.101443,
-0.159245,
-0.180312
]
] | true
| null | null | null | null | null | 0.622228
| 0.282353
| null |
CO_4867121011232406466730593
|
4867121011232406466730593787192115094908058832025151000759485605642440311455948745343370381383443018426873909234744096896304431906460478689583257044897862
|
3820059132779755744446711998591002951184706529865777932923665133733397241539905513627019950112025646488142932127768566387583845657914680164429804021051962
|
[
[
20.1157,
0,
0
],
[
0,
19.3563,
0
],
[
0,
0,
15
]
] |
[
[
20.0991,
19.3186,
7.33093
],
[
2.24845,
0.00632639,
7.6858
],
[
3.37827,
1.93279,
7.29625
],
[
5.63868,
1.92897,
7.67371
],
[
0.0158311,
3.88296,
7.41001
],
[
2.25424,
3.82186,
7.893
],
[
3.31477,
5.79659,
7.36186
],
[
5.56395,
5.8052,
7.73302
],
[
20.0909,
7.74322,
7.35573
],
[
2.23179,
7.73896,
7.68319
],
[
3.32027,
9.69248,
7.17585
],
[
5.58864,
9.64527,
7.63506
],
[
0.0261142,
11.62,
7.22608
],
[
2.23202,
11.6473,
7.66355
],
[
3.37855,
13.5695,
7.20117
],
[
5.5979,
13.5632,
7.69338
],
[
0.00311391,
15.4625,
7.38206
],
[
2.2513,
15.506,
7.6931
],
[
3.36199,
17.4351,
7.23109
],
[
5.59201,
17.4394,
7.81718
],
[
6.75315,
19.3249,
7.2694
],
[
9.00775,
0.00433091,
7.64974
],
[
10.0808,
1.96518,
7.12705
],
[
12.2405,
1.93141,
7.76876
],
[
6.74148,
3.87203,
7.28596
],
[
8.98254,
3.88045,
7.66788
],
[
10.1182,
5.85089,
7.30808
],
[
12.3116,
5.76401,
7.82587
],
[
6.70665,
7.732,
7.16303
],
[
8.90267,
7.74267,
7.80689
],
[
10.0048,
9.67865,
7.36348
],
[
12.2643,
9.65953,
7.70455
],
[
6.69212,
11.5968,
7.25346
],
[
8.92533,
11.663,
7.71228
],
[
10.0124,
13.5852,
7.20998
],
[
12.2642,
13.5148,
7.66484
],
[
6.6643,
15.5264,
7.24245
],
[
8.92846,
15.5414,
7.63561
],
[
10.1101,
17.4483,
7.17052
],
[
12.3522,
17.4117,
7.72079
],
[
13.402,
0.00741264,
7.23664
],
[
15.6145,
0.00455822,
7.71267
],
[
16.7507,
1.95586,
7.34933
],
[
18.9969,
1.93725,
7.77015
],
[
13.3785,
3.83952,
7.28726
],
[
15.6052,
3.8988,
7.74918
],
[
16.7406,
5.81573,
7.25485
],
[
18.9597,
5.80469,
7.74401
],
[
13.3761,
7.70628,
7.29272
],
[
15.6233,
7.78076,
7.68037
],
[
16.7638,
9.69867,
7.24148
],
[
18.9847,
9.70927,
7.77803
],
[
13.3865,
11.5674,
7.16028
],
[
15.619,
11.6111,
7.70036
],
[
16.7965,
13.5362,
7.33121
],
[
19.0514,
13.4962,
7.84029
],
[
13.4575,
15.4345,
7.38268
],
[
15.6725,
15.4523,
7.73843
],
[
16.7646,
17.4371,
7.23517
],
[
18.9809,
17.3909,
7.82222
]
] |
[
true,
true,
true
] |
Si60
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 60
| 1
| 0
|
[
0,
0,
0
] |
[
"Silicene_Fan_2021_107"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1062057114385817887146401
|
10620571143858178871464011488397674619989147698023433589841696413963885159288304249452014701051676820372778207028052755875102403091725006698644648006142886
| 2025-04-16T15:43:53
|
DS_yg0yzoiwoux8_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -268.6152
|
[
[
1.54673,
1.45207,
-0.117515
],
[
-0.226941,
0.656152,
-0.421614
],
[
-0.364086,
-1.22083,
0.0526113
],
[
0.856539,
-0.254375,
0.229268
],
[
0.313399,
0.033249,
-0.0156564
],
[
-1.39137,
0.305008,
0.258667
],
[
0.663973,
-0.119527,
-0.181195
],
[
0.679794,
0.571924,
-0.53404
],
[
0.151543,
-0.337405,
0.0760698
],
[
-0.278009,
0.451816,
-0.057768
],
[
0.0723416,
-0.579664,
0.122354
],
[
-0.769037,
1.22457,
-0.015979
],
[
-1.27123,
-1.73721,
-0.375421
],
[
1.27806,
1.31678,
0.250846
],
[
0.704786,
-0.281636,
0.453753
],
[
-0.316825,
-0.289391,
-0.205801
],
[
1.28083,
0.51917,
-0.249442
],
[
-1.3594,
-0.443805,
0.215709
],
[
0.307834,
0.172479,
-0.155055
],
[
0.030318,
-0.0633959,
0.0453075
],
[
-0.254351,
0.0649917,
0.0859632
],
[
-0.0547898,
0.487546,
-0.219531
],
[
-0.683162,
0.362406,
-0.167917
],
[
1.03752,
-0.368184,
-0.318086
],
[
0.046691,
0.280059,
0.322463
],
[
-0.0599126,
-0.122921,
-0.0447635
],
[
-0.981718,
-0.474413,
0.178605
],
[
1.04382,
-0.291935,
0.335394
],
[
0.000200599,
-1.91269,
-0.279749
],
[
0.975396,
0.371507,
-0.0480216
],
[
-2.8316,
-0.264363,
-0.00781599
],
[
1.2196,
0.0892562,
0.57748
],
[
0.369684,
0.180766,
0.0966997
],
[
0.242274,
0.0545646,
-0.344232
],
[
-1.03234,
-0.300298,
0.110952
],
[
1.10963,
0.295401,
0.243916
],
[
-0.840607,
0.652609,
-0.233032
],
[
0.307412,
-0.958892,
0.14972
],
[
0.763542,
0.688317,
-0.224779
],
[
0.983516,
-0.459203,
-0.27358
],
[
-2.12092,
0.725602,
0.0761842
],
[
1.13271,
0.591225,
0.0595567
],
[
-0.22073,
-1.31574,
0.0116721
],
[
-0.242048,
0.21044,
-0.0267692
],
[
-1.15731,
-0.0531792,
-0.122728
],
[
0.0080884,
0.424715,
0.263634
],
[
0.405333,
0.585077,
-0.315818
],
[
-0.0629178,
-0.511677,
0.201588
],
[
1.06493,
-0.738514,
-0.0297928
],
[
-1.603,
-0.914663,
0.0125569
],
[
-2.63206,
0.70513,
-0.271204
],
[
2.88786,
1.39247,
0.28762
],
[
0.668526,
0.396356,
-0.124288
],
[
0.59325,
0.448496,
-0.0510228
],
[
0.453953,
-1.33794,
-0.269434
],
[
-0.839157,
0.521451,
0.243145
],
[
-1.00635,
-0.118926,
0.16816
],
[
0.0166227,
1.27522,
0.246736
],
[
-0.428703,
-0.605569,
-0.00383352
],
[
-0.188152,
-1.43049,
0.329252
]
] |
[
[
-0.641629,
-0.41374,
-0.362336
],
[
-0.41374,
-0.691847,
-0.729563
],
[
-0.362336,
-0.729563,
-0.220157
]
] | true
| null | null | null | null | null | 3.218918
| 1.103902
| null |
CO_3482892437265778247127560
|
3482892437265778247127560426089014947530789938643412325299860051533226216835432425192472072818516117440764418630238665863635492943895038265038025729322181
|
6627554314013552281207551243010197686233691658776683750628120776991092168983844883272969990332834377758376459498742132071374086908083637913619812359129783
|
[
[
20.3169,
0,
0
],
[
0,
19.5499,
0
],
[
0,
0,
15
]
] |
[
[
20.2317,
19.4112,
7.51603
],
[
2.23405,
19.4451,
7.98549
],
[
3.36734,
1.89819,
7.26539
],
[
5.59819,
1.96044,
7.49917
],
[
0.0860827,
3.8985,
7.37292
],
[
2.4231,
3.89052,
7.50937
],
[
3.41379,
5.89019,
7.30734
],
[
5.636,
5.77231,
7.89755
],
[
0.0364099,
7.79226,
6.79432
],
[
2.25067,
7.81326,
7.47304
],
[
3.47,
9.71386,
6.98282
],
[
5.65247,
9.72512,
7.80361
],
[
0.00285452,
11.8047,
6.94022
],
[
2.1197,
11.4808,
7.40865
],
[
3.19474,
13.5683,
6.96819
],
[
5.48124,
13.6008,
7.64544
],
[
20.1818,
15.6038,
7.50209
],
[
2.2952,
15.6039,
7.51182
],
[
3.40017,
17.5707,
7.40189
],
[
5.68762,
17.5298,
7.67989
],
[
6.8226,
19.5309,
7.37616
],
[
8.97058,
0.00928076,
8.21642
],
[
10.2629,
1.88705,
7.63789
],
[
12.4576,
2.02628,
8.19641
],
[
6.81944,
3.89529,
7.11232
],
[
9.12802,
3.9572,
7.60329
],
[
10.2456,
5.95656,
6.9938
],
[
12.4056,
6.00803,
7.62358
],
[
6.75871,
7.87437,
7.44438
],
[
9.02156,
7.88204,
7.4267
],
[
10.2933,
9.84923,
6.94226
],
[
12.3601,
9.78533,
7.53239
],
[
6.72141,
11.6835,
7.24552
],
[
9.03387,
11.7301,
7.6268
],
[
10.1241,
13.7596,
7.19049
],
[
12.3233,
13.7574,
7.42563
],
[
6.77187,
15.4836,
7.47669
],
[
8.97232,
15.6516,
7.81779
],
[
9.99964,
17.6118,
7.6681
],
[
12.2793,
17.661,
8.03938
],
[
13.6839,
19.527,
7.72041
],
[
15.867,
0.0675801,
7.97981
],
[
17.0494,
2.12073,
7.54315
],
[
19.3107,
1.93558,
7.88779
],
[
13.654,
3.99287,
7.66417
],
[
15.8603,
3.92437,
8.1491
],
[
16.9433,
5.83774,
7.5859
],
[
19.2446,
5.90885,
7.46239
],
[
13.6396,
7.94938,
7.40709
],
[
16.0618,
7.96087,
7.76188
],
[
17.0467,
9.81671,
7.02347
],
[
19.1397,
9.66768,
7.15956
],
[
13.3919,
11.7454,
7.17641
],
[
15.6693,
11.6772,
7.48876
],
[
16.8433,
13.7013,
7.36027
],
[
19.1682,
13.5995,
7.58133
],
[
13.5185,
15.769,
7.32188
],
[
15.7534,
15.6039,
7.60941
],
[
16.8437,
17.6667,
7.35903
],
[
19.0541,
17.601,
7.69693
]
] |
[
true,
true,
true
] |
Si60
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 60
| 1
| 0
|
[
0,
0,
0
] |
[
"Silicene_Fan_2021_277"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1062058773850996484807226
|
10620587738509964848072262939585555207635808511864784885770894742813637601912257852392948974131515318673588403857632228548176484176194794994772820547052423
| 2025-04-16T21:12:44
|
DS_yg0yzoiwoux8_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -261.7374
|
[
[
-1.3454,
0.0934403,
0.287598
],
[
-0.154499,
0.80148,
-0.344673
],
[
-0.158114,
-1.18931,
-0.0911558
],
[
2.34216,
-0.149421,
-0.689008
],
[
-0.00455293,
1.84424,
-0.0326713
],
[
-0.988742,
1.05685,
0.251579
],
[
-0.152425,
0.676311,
0.098692
],
[
1.26116,
-1.14171,
0.152752
],
[
-0.54413,
-2.06131,
0.341618
],
[
0.748854,
0.218267,
0.234725
],
[
0.408022,
-1.73139,
-0.425172
],
[
-0.314836,
-0.638696,
-0.487307
],
[
-0.278536,
0.0664514,
1.37098
],
[
-2.28581,
1.56213,
-0.00193103
],
[
-1.50273,
0.30126,
-0.149251
],
[
1.29356,
-0.533147,
-0.104526
],
[
-0.647535,
-0.349558,
-1.09162
],
[
0.760994,
0.891212,
0.673008
],
[
0.945539,
-1.40858,
-0.262798
],
[
-1.54933,
0.461489,
0.0150034
],
[
-0.00182436,
0.663424,
0.484749
],
[
-0.397851,
-0.676362,
0.208668
],
[
-0.554523,
-0.0620901,
-0.381744
],
[
1.93749,
-0.569969,
0.106886
],
[
-3.77106,
-0.205316,
-0.939252
],
[
3.0325,
0.971584,
1.36866
],
[
-0.216943,
-1.24312,
0.103038
],
[
-0.465673,
-1.049,
0.200698
],
[
-0.515086,
0.413062,
-0.105076
],
[
0.133523,
-0.325596,
0.0755885
],
[
0.175256,
0.696976,
-0.42766
],
[
-1.85399,
1.27214,
0.133619
],
[
-0.155017,
0.762185,
0.218889
],
[
1.30519,
-0.861791,
-0.157163
],
[
-1.84935,
1.11875,
0.0088715
],
[
-0.32891,
-0.731232,
-0.54475
],
[
2.37545,
0.63068,
0.0515636
],
[
-0.96891,
-2.163,
0.22285
],
[
1.21352,
1.25909,
0.141303
],
[
-0.259977,
0.105996,
-0.726746
],
[
-3.5861,
-0.477815,
0.0163652
],
[
2.2925,
0.0596682,
0.423583
],
[
-0.281889,
-0.517554,
-0.280323
],
[
-0.876514,
-1.26969,
0.362196
],
[
0.294973,
-0.45316,
0.081642
],
[
0.710803,
0.022168,
0.546662
],
[
-0.593756,
-0.391719,
-0.156238
],
[
0.149154,
-0.175636,
-1.08744
],
[
1.62321,
0.132954,
0.0857751
],
[
1.07079,
-0.137952,
-0.10581
],
[
0.398317,
0.429885,
0.0645389
],
[
-0.464441,
-0.0452094,
-0.198202
],
[
1.50306,
-0.0180001,
-0.0195098
],
[
-0.115516,
1.35747,
0.509888
],
[
0.717768,
-0.511339,
-0.570154
],
[
-0.0430213,
0.160723,
1.05601
],
[
0.946693,
2.32932,
0.980788
],
[
-1.06013,
-1.42439,
-1.22546
],
[
1.15107,
2.38471,
-0.146053
],
[
-0.50443,
-0.230844,
-0.127092
]
] |
[
[
-0.0297124,
0.0109679,
-0.0381247
],
[
0.0109679,
-0.0103575,
-0.0922773
],
[
-0.0381247,
-0.0922773,
0.0542209
]
] | true
| null | null | null | null | null | 3.891689
| 1.499558
| null |
CO_9390131469743212014903446
|
9390131469743212014903446837058925164918176148405790762359748093382771701809753029376825613946254732557110669034179177988871148866541813960729559791388662
|
8062538555698165030044122947427322268238083417639297077183539354078475812972622405498260788422851900186524474687142809530302470805911959214081408699103995
|
[
[
19.91459996677799,
0,
0
],
[
0,
19.162803903432152,
0
],
[
0,
0,
14.999995328576649
]
] |
[
[
0.2518997749797748,
0.030011302149934433,
7.864880930719618
],
[
2.4135300283736916,
18.973099415608623,
7.425299991272937
],
[
3.3200904139013456,
1.8523505415298647,
6.827949616509451
],
[
5.352480887890864,
2.1307108454854973,
7.582959896289924
],
[
0.19765041321027485,
3.8751401868753987,
7.480210517761335
],
[
2.169940615960053,
3.6527498661263955,
6.38422046588969
],
[
3.1946802120705584,
5.629889273968083,
5.802849566139548
],
[
5.17955046761935,
5.91782053466775,
6.8337208675798236
],
[
0.047064174101486424,
8.1662306488769,
6.835829823716305
],
[
2.199479942090775,
7.670769341923439,
6.420869304208552
],
[
3.514779526096561,
9.646580445947343,
6.411750408883765
],
[
5.510558999507154,
9.607350675472787,
7.487290158049524
],
[
0.33240056242548144,
11.817799579225264,
6.110719324325952
],
[
2.596909639247773,
11.39809938492542,
7.240729487320842
],
[
3.240989622833304,
13.250599285955033,
8.444810013432166
],
[
5.315859930011956,
13.309299560817108,
7.8434090090354385
],
[
0.1424710396223264,
15.211500328983812,
8.712179449666134
],
[
1.9986790391657556,
14.957999420166708,
7.355519232989347
],
[
3.2721798693012714,
17.039200578674798,
8.032199416720493
],
[
5.687940332871242,
17.242299626435983,
7.875710490181551
],
[
6.533070151881376,
0.03650744465909741,
6.989909083659266
],
[
8.818429814868884,
0.0816000733638728,
7.478059740964922
],
[
9.841900850961506,
2.079380964071127,
7.505049998299897
],
[
11.9450996765929,
2.0682407368497113,
8.186230881623533
],
[
6.73233962206895,
4.042739468735806,
6.686259229205823
],
[
8.350679673769196,
3.7729902378058076,
7.995570493001598
],
[
9.643220852932949,
5.816789786116292,
7.7440690100211595
],
[
11.872799721413513,
5.738260544067297,
7.465360200566107
],
[
6.575980140429793,
7.694250646744267,
6.976440839701735
],
[
8.672609139532145,
7.81815928773756,
7.710660277116892
],
[
9.9327791364499,
9.664979544856651,
7.864169979500804
],
[
12.097699281758329,
9.417930966428782,
6.984099994848957
],
[
6.5837209454368795,
11.439900130255685,
8.145830132670932
],
[
8.743459311833952,
11.708699434767269,
7.691840980148288
],
[
10.18369911311131,
13.437900081562573,
8.122179553750385
],
[
12.16859924056005,
13.35760043157653,
7.1495704059729155
],
[
6.411859939183582,
15.19629951482917,
7.495550734115743
],
[
8.866909917028009,
15.462699110044756,
7.7594191836755515
],
[
10.04590003864119,
17.27079941044844,
7.444119288241542
],
[
12.387799242394378,
17.24220005343615,
8.120409145813339
],
[
13.611400059393137,
0.22627565920252155,
7.9958094682012
],
[
15.692300507441729,
18.94010092346367,
8.06029095143363
],
[
16.72900081229228,
1.9633206669247414,
8.061330493551896
],
[
18.96899899947546,
2.0023194280396828,
7.361889913518719
],
[
13.179599754153475,
3.9450703046587394,
7.78887088556642
],
[
15.457598980993264,
3.8005400953998483,
7.284109460428475
],
[
16.794900215042347,
5.767620638798318,
7.578869437456747
],
[
19.073100579341798,
6.09530940687166,
7.99642084642018
],
[
13.064700478185154,
7.511480422629169,
7.235949983328815
],
[
15.314699777471652,
7.531699715975437,
7.562200917284556
],
[
16.62320051704878,
9.340949088797204,
6.986360301945187
],
[
18.917900127420708,
10.127699258004728,
7.142600295984544
],
[
13.091999411819614,
11.340500387441505,
7.443890270341924
],
[
15.367700493823234,
11.207899023562714,
6.945220721333817
],
[
16.57600092366752,
13.15740094957051,
7.708529414920447
],
[
18.901799173347566,
13.578300002788357,
7.123800913615906
],
[
13.373299110730343,
15.11759900722046,
7.579729748175312
],
[
15.62019969826201,
15.187399680104017,
8.159670779647842
],
[
16.60609985005731,
16.902500790122843,
9.08292955724764
],
[
18.933200514575184,
17.249600318783806,
8.413639681564165
]
] |
[
true,
true,
true
] |
Si60
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 60
| 1
| 0
|
[
0,
0,
0
] |
[
"Silicene_Fan_2021_854"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1020319425914807120750384
|
10203194259148071207503844008652651176177074505817491105225809453851420975014935746121114256782257844283814159039011344602512952178804515437193576843210281
| 2025-04-16T21:43:16
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -607.06944
|
[
[
-0.0755659,
-0.249644,
0.936119
],
[
-0.481799,
-0.676046,
0.445528
],
[
0.374283,
0.688704,
0.37793
],
[
-0.473543,
0.175839,
0.548523
],
[
-0.812051,
0.58761,
-0.0189468
],
[
-0.798477,
-0.690059,
-0.171995
],
[
1.12064,
0.549507,
-0.306202
],
[
-0.584878,
-0.985167,
1.03657
],
[
0.941578,
0.142522,
-0.588091
],
[
-0.473551,
-0.110441,
0.925434
],
[
0.275464,
-0.125011,
-0.59868
],
[
-0.106272,
0.0253848,
0.785794
],
[
0.596001,
-1.04141,
-0.631737
],
[
0.991051,
-0.58896,
-0.442461
],
[
0.5547,
0.494713,
-1.0627
],
[
-0.955728,
0.267276,
-0.0161532
],
[
-0.183168,
-0.808231,
-0.251835
],
[
0.341805,
-0.246992,
-0.924809
],
[
-1.51082,
-0.43486,
0.195985
],
[
0.845746,
0.848537,
1.21681
],
[
1.57567,
-0.324107,
-0.587981
],
[
-1.33214,
-1.31373,
0.214582
],
[
-1.66646,
0.97999,
1.12377
],
[
-0.387069,
0.675527,
-0.213021
],
[
0.558618,
-0.256149,
0.584871
],
[
-1.67439,
-0.0264521,
0.0330219
],
[
0.869686,
0.0662149,
0.285387
],
[
-0.707157,
-0.680428,
0.344388
],
[
0.587915,
-0.265951,
-0.117238
],
[
0.0383222,
-0.658336,
-0.421719
],
[
1.3594,
-0.461005,
0.150573
],
[
0.712026,
-1.34379,
-0.165952
],
[
0.476469,
-0.514218,
-0.327423
],
[
0.397696,
1.40591,
-0.205832
],
[
-0.653526,
-0.384029,
-0.328273
],
[
0.233682,
0.954608,
-0.49287
],
[
-0.0230221,
0.314312,
-0.0880982
],
[
-0.166103,
0.740813,
-1.08589
],
[
-0.226441,
-0.447896,
1.10621
],
[
0.150948,
-0.47756,
-0.572751
],
[
0.246041,
-1.74089,
1.3677
],
[
-0.89258,
0.523766,
1.44216
],
[
0.308338,
0.417991,
0.0776801
],
[
-1.17156,
-0.202497,
0.988103
],
[
0.315856,
0.784561,
-0.00526577
],
[
-0.601514,
-0.460958,
0.0714329
],
[
1.20429,
-0.113302,
-0.890946
],
[
-0.727637,
1.14464,
-0.486802
],
[
-0.0657329,
0.166547,
0.0863437
],
[
1.52219,
-0.634995,
-0.946763
],
[
0.510935,
-1.27192,
0.478714
],
[
-0.0418473,
-0.795012,
-0.520373
],
[
-1.5635,
-0.875205,
-1.60404
],
[
1.3861,
1.542,
0.707112
],
[
-0.577323,
2.15133,
-0.237705
],
[
0.431786,
-1.66461,
-0.949873
],
[
0.676736,
0.560822,
-0.0920961
],
[
-0.101418,
-0.385975,
-1.53096
],
[
1.17657,
0.0293928,
0.885761
],
[
0.170829,
-0.19798,
-0.384501
],
[
-0.517562,
0.0159909,
-0.0414427
],
[
0.397214,
-0.201572,
1.03726
],
[
-1.44415,
0.996034,
0.749688
],
[
-0.655783,
-0.780578,
-0.110586
],
[
-0.284141,
0.87027,
0.427728
],
[
0.0484601,
-1.20118,
0.0327872
],
[
-0.489728,
0.764298,
-0.763555
],
[
-0.157577,
0.390741,
0.222132
],
[
-1.3814,
-0.190703,
-0.332292
],
[
-0.566117,
0.889134,
0.932195
],
[
-0.520669,
0.382798,
-0.0337413
],
[
-0.206047,
0.965664,
1.0819
],
[
-0.810815,
1.4938,
0.819523
],
[
0.121637,
0.3556,
0.3958
],
[
0.259466,
0.176131,
-0.0933973
],
[
-0.57831,
0.219717,
-0.583283
],
[
1.15151,
0.348448,
-0.762953
],
[
-0.132297,
-0.399319,
0.0786599
],
[
0.0216899,
0.161662,
-0.754801
],
[
0.929147,
0.615015,
0.578426
],
[
0.382505,
0.0353342,
0.308577
],
[
-1.10134,
-0.240755,
-0.339348
],
[
-0.328095,
0.334729,
-0.421731
],
[
0.650593,
-0.0399885,
0.416843
],
[
0.427465,
-0.582111,
-0.186837
],
[
-0.0226236,
-0.873109,
0.553565
],
[
-0.282067,
-1.45623,
0.149247
],
[
0.623428,
0.0951835,
1.10515
],
[
1.11212,
-0.982787,
0.331869
],
[
-0.521752,
-0.453525,
-0.620495
],
[
0.0351757,
1.18151,
-0.381009
],
[
0.724892,
-0.828944,
-0.438505
],
[
-0.0309415,
-0.593582,
-0.119411
],
[
1.49627,
-1.39503,
0.494021
],
[
0.761884,
0.821409,
-0.58104
],
[
-1.55292,
1.23204,
-0.401137
],
[
-0.444267,
1.16619,
0.00475723
],
[
0.617506,
-0.81745,
0.361172
],
[
0.757726,
0.0476639,
-0.0844163
],
[
-0.304241,
0.772562,
-0.225116
],
[
-0.492878,
1.0801,
0.449893
],
[
-0.920426,
-1.6041,
-0.416783
],
[
-1.22421,
0.703843,
0.393324
],
[
0.44849,
-0.556541,
0.827028
],
[
-1.00625,
1.13059,
1.66442
],
[
-0.359655,
-0.915575,
-0.537689
],
[
-0.232937,
2.22098,
-0.826633
],
[
0.0429369,
0.337036,
0.57491
],
[
-0.128875,
-0.32,
0.225903
],
[
-0.305058,
-0.386309,
0.476238
],
[
-0.00461064,
1.21214,
-0.542771
],
[
-0.33579,
-0.285718,
0.178614
],
[
1.81684,
-0.671932,
-0.225913
],
[
-0.0562776,
-0.404455,
0.762817
],
[
0.198692,
-0.251585,
-0.360407
],
[
0.277693,
-0.364107,
-0.247734
],
[
-0.7719,
0.260264,
-0.483688
],
[
0.230093,
-0.0401426,
-1.13738
],
[
0.461411,
0.928183,
-0.279725
],
[
-1.4365,
0.249053,
0.570938
],
[
1.46617,
-0.943739,
1.03761
],
[
0.13259,
-1.10396,
-0.223886
],
[
-0.554237,
-0.801551,
-0.144632
],
[
1.61787,
1.10005,
-0.374453
],
[
0.00581829,
-0.293275,
-1.54784
],
[
0.773419,
-0.015654,
0.914841
],
[
0.790547,
0.107746,
0.451998
],
[
-0.750304,
1.18763,
-0.0253632
],
[
0.479915,
-0.226024,
0.818864
],
[
-0.673186,
-0.762264,
-0.394718
],
[
1.83595,
0.591507,
-0.213622
],
[
-0.644389,
-0.412925,
-0.763763
],
[
-0.192949,
-0.0262013,
-0.796533
],
[
0.258488,
1.70999,
-0.304979
],
[
-1.32366,
-1.00272,
-1.16539
],
[
2.31763,
0.365252,
0.559985
],
[
1.38745,
0.209219,
-0.00736891
],
[
-0.726454,
-0.915412,
0.502313
],
[
0.200691,
-0.0122514,
-0.866129
],
[
0.326533,
0.27631,
1.2065
],
[
-0.763438,
0.300493,
-0.170646
],
[
-1.93371,
0.943729,
-0.76597
],
[
-0.423436,
0.567592,
-0.733487
],
[
0.0899593,
-1.24501,
-0.0114158
]
] |
[
[
0.00546083,
-0.0105524,
-0.0106219
],
[
-0.0105524,
0.0209888,
0.00834189
],
[
-0.0106219,
0.00834189,
0.0260431
]
] | true
| null | null | null | null | null | 2.412136
| 1.210533
| null |
CO_4317074472551787486312817
|
4317074472551787486312817568780892544339625041348736158368785686771139856841242563749335737636818208473262660773965967118998175166866771709551761851009392
|
10604977902068689153266684187045447613226196536687527247527292956640551896493151203578178848863332842931561070053402368499949860541541796672549053478536949
|
[
[
16.35,
0,
0
],
[
0,
16.35,
0
],
[
0,
0,
20.9
]
] |
[
[
0.713215,
-0.48244,
-0.338764
],
[
1.58037,
1.2777,
1.24173
],
[
2.29636,
3.08348,
-0.0746447
],
[
4.09774,
3.96963,
1.37629
],
[
2.92842,
-0.00862869,
2.88408
],
[
4.14634,
1.44016,
4.43584
],
[
-0.0389786,
2.48075,
2.62322
],
[
1.37222,
4.27469,
3.67937
],
[
-0.0951122,
-0.0739675,
5.66648
],
[
1.36436,
1.37157,
6.86738
],
[
2.53295,
2.90177,
5.43507
],
[
4.10355,
4.19274,
6.60865
],
[
2.59244,
0.0254178,
8.52562
],
[
3.33705,
2.15471,
9.11057
],
[
0.0446799,
2.7796,
8.38574
],
[
1.90528,
3.79995,
9.60612
],
[
0.674017,
4.75037,
0.624422
],
[
1.58593,
6.84366,
1.08233
],
[
2.33976,
8.54096,
-0.544264
],
[
3.92661,
9.39948,
0.851444
],
[
2.85506,
5.74314,
2.67825
],
[
4.43212,
7.18357,
3.92462
],
[
0.232763,
7.99378,
2.4651
],
[
1.4702,
9.34847,
3.96622
],
[
0.068262,
5.48574,
5.34522
],
[
1.62152,
6.82622,
6.82173
],
[
2.84155,
8.22357,
5.4171
],
[
4.2063,
9.62074,
6.8068
],
[
2.89562,
5.54359,
8.32756
],
[
4.33031,
6.70858,
9.94448
],
[
-0.0747839,
8.31049,
7.97845
],
[
1.05381,
9.73037,
9.62772
],
[
0.454091,
9.92809,
0.537269
],
[
1.38992,
11.8145,
1.51125
],
[
2.87316,
13.2743,
0.146196
],
[
3.99617,
14.6383,
1.64313
],
[
3.02935,
10.7067,
2.78845
],
[
4.16621,
12.2681,
4.26027
],
[
0.111512,
13.577,
2.57732
],
[
1.32132,
15.0617,
4.16615
],
[
0.031254,
10.9535,
5.09348
],
[
1.45081,
12.0807,
6.58319
],
[
2.72052,
13.6572,
5.47251
],
[
4.14689,
14.9594,
6.9437
],
[
2.65378,
10.7701,
8.21663
],
[
3.79223,
12.3734,
9.78222
],
[
-0.099354,
13.5239,
8.50248
],
[
2.20225,
13.9645,
9.15486
],
[
6.05914,
-0.932101,
0.604821
],
[
6.62815,
1.25895,
1.38217
],
[
7.62244,
3.11963,
-0.122916
],
[
9.406,
3.96449,
1.34324
],
[
8.26361,
0.157884,
2.85415
],
[
9.51598,
1.38874,
4.12642
],
[
5.42397,
2.45049,
2.84597
],
[
6.86114,
4.14545,
3.96034
],
[
5.4832,
0.0576967,
5.80422
],
[
6.87932,
1.40771,
7.26235
],
[
7.9458,
2.71273,
5.48024
],
[
9.27403,
4.15174,
6.9889
],
[
8.35175,
-0.0624113,
8.31417
],
[
9.78015,
1.09318,
9.70456
],
[
5.47945,
2.93837,
8.21074
],
[
5.93468,
5.0858,
9.27393
],
[
6.13174,
4.68722,
0.48354
],
[
6.99633,
6.85874,
1.1603
],
[
8.75724,
7.78156,
-0.0467006
],
[
9.72176,
9.55607,
1.21324
],
[
8.34531,
5.51212,
2.71805
],
[
9.56818,
6.91001,
3.96184
],
[
5.59501,
8.29401,
2.25601
],
[
6.87351,
9.55204,
3.77281
],
[
5.46588,
5.38553,
5.12507
],
[
6.706,
6.71903,
6.59619
],
[
8.09086,
8.22027,
5.34389
],
[
9.49343,
9.63922,
6.82499
],
[
7.91708,
5.6661,
8.38714
],
[
8.9306,
7.4435,
9.66339
],
[
5.2701,
7.94059,
8.15125
],
[
7.29403,
8.83133,
8.74415
],
[
4.61997,
11.6385,
0.555108
],
[
6.85874,
12.4197,
1.49558
],
[
7.85829,
13.8549,
-0.0379178
],
[
9.33824,
15.0074,
1.34088
],
[
8.3156,
11.0273,
2.63621
],
[
9.55628,
12.493,
4.05179
],
[
5.61371,
13.7853,
2.99319
],
[
6.84236,
15.2039,
4.24763
],
[
5.54683,
10.9577,
5.42761
],
[
6.8573,
12.2443,
6.97676
],
[
8.16304,
13.6066,
5.58307
],
[
9.62725,
15.0774,
6.82382
],
[
8.23338,
10.988,
8.33244
],
[
9.04969,
12.8437,
9.64919
],
[
5.28822,
13.389,
8.34215
],
[
7.48544,
14.1838,
9.007
],
[
11.3715,
-0.829663,
0.25807
],
[
12.3303,
1.15811,
1.19571
],
[
12.5864,
3.28738,
0.318076
],
[
14.8621,
3.81308,
1.38018
],
[
13.9559,
-0.0684068,
2.63809
],
[
15.1595,
1.42579,
4.25351
],
[
11.0795,
2.6228,
2.5646
],
[
12.1787,
4.18339,
3.99265
],
[
10.9945,
-0.0947306,
5.20671
],
[
12.1379,
1.37493,
6.75829
],
[
13.6244,
2.55709,
5.51747
],
[
15.0555,
4.05375,
6.76485
],
[
13.6807,
0.271413,
8.17182
],
[
14.5639,
1.98648,
9.53139
],
[
10.7052,
2.55128,
8.19462
],
[
12.7998,
3.39331,
8.97991
],
[
9.98553,
6.10432,
0.696224
],
[
12.2913,
6.77566,
1.07057
],
[
12.6224,
9.01993,
0.359764
],
[
14.7173,
9.38578,
1.43982
],
[
13.7765,
5.46899,
2.73134
],
[
15.0407,
6.90826,
4.15278
],
[
11.0166,
8.12713,
2.66845
],
[
12.3147,
9.57231,
4.0544
],
[
10.5846,
5.48296,
5.37594
],
[
12.0666,
6.84269,
6.77691
],
[
13.5521,
8.20467,
5.42789
],
[
14.828,
9.57669,
6.65639
],
[
13.5078,
5.394,
8.1811
],
[
14.4813,
7.23318,
9.02598
],
[
10.6024,
8.10237,
8.12262
],
[
12.8185,
8.70232,
8.89785
],
[
10.4302,
11.4515,
-0.136769
],
[
12.2019,
12.25,
1.4637
],
[
13.0721,
14.0876,
0.502219
],
[
15.3504,
15.0805,
1.20945
],
[
13.6449,
10.9483,
2.81447
],
[
14.9359,
12.3162,
4.06046
],
[
10.944,
13.7965,
2.70789
],
[
12.3189,
14.9791,
3.93999
],
[
10.8054,
11.0151,
5.47222
],
[
12.3442,
12.3567,
7.05502
],
[
13.5433,
13.6285,
5.55491
],
[
14.89,
14.8946,
6.932
],
[
13.8739,
10.8411,
8.3705
],
[
16.0454,
11.3977,
9.32412
],
[
10.9657,
13.7582,
8.50284
],
[
11.5414,
16.0642,
9.021
]
] |
[
true,
true,
true
] |
Si144
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 144
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_2119"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1020342111151300101449503
|
10203421111513001014495037319702794071173972870725635016478690341546287972752843761845270318665171012296974612149438367523159250053500304553310970964029865
| 2025-04-17T17:45:49
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -589.51936
|
[
[
0.37525,
0.0502356,
0.304959
],
[
-0.457504,
0.189662,
-0.466297
],
[
0.569431,
-0.660109,
0.706606
],
[
-0.264082,
-0.0698575,
-0.505016
],
[
0.549072,
0.19592,
0.137614
],
[
0.134406,
-0.29241,
-0.759047
],
[
0.307727,
0.208509,
0.338434
],
[
-0.114626,
0.238024,
-0.297765
],
[
0.0947336,
-0.665411,
0.219798
],
[
-0.367756,
0.437959,
-0.151589
],
[
0.72986,
0.605703,
0.366495
],
[
-0.758267,
-0.790985,
-0.175403
],
[
0.0903513,
0.589265,
0.0619443
],
[
-0.322515,
-0.258317,
0.140549
],
[
-0.0389002,
-0.189193,
0.211138
],
[
-0.201644,
0.583228,
0.209012
],
[
0.136239,
-0.513035,
0.14279
],
[
0.158554,
-0.0633089,
0.496212
],
[
0.212833,
0.382792,
-0.201715
],
[
-0.207508,
0.0539725,
0.0235555
],
[
-0.233425,
-0.0196444,
0.133431
],
[
0.0323004,
-0.18196,
0.260222
],
[
0.772173,
0.300458,
-0.801172
],
[
-0.637785,
-0.378413,
0.00993415
],
[
-0.173764,
0.403322,
-0.107709
],
[
-0.137583,
0.0968036,
0.39011
],
[
0.387912,
0.00914804,
0.313573
],
[
-0.168247,
0.638448,
-0.639412
],
[
0.0100068,
-0.260487,
-0.180187
],
[
0.208725,
0.39227,
0.291798
],
[
0.34469,
-0.0954813,
0.415386
],
[
-0.0977816,
-0.46774,
0.0778447
],
[
0.10092,
-0.55897,
0.141612
],
[
-0.315639,
-0.0859866,
-0.0905772
],
[
0.355874,
-0.286715,
-0.192509
],
[
-0.292605,
0.378512,
0.0265697
],
[
0.352664,
0.240033,
0.460103
],
[
0.233766,
-0.461005,
-0.015324
],
[
-0.200915,
-0.475544,
-0.043376
],
[
-0.212425,
0.43516,
0.110575
],
[
0.39412,
0.149506,
-0.0682279
],
[
0.479908,
-0.586023,
-0.700032
],
[
0.209916,
0.295497,
-0.0215959
],
[
-0.303898,
0.185235,
-0.528916
],
[
0.185532,
0.12578,
0.236399
],
[
0.045834,
-0.128049,
-0.198627
],
[
0.26847,
-0.420819,
0.192979
],
[
-0.0718881,
0.382427,
-0.356494
],
[
-0.336474,
0.0885107,
0.160466
],
[
0.0921828,
-0.278244,
0.356163
],
[
-0.200065,
0.028624,
0.049533
],
[
0.220155,
-0.70003,
0.0815627
],
[
-0.361181,
0.216213,
-0.0394749
],
[
0.202082,
-0.108099,
-0.0389389
],
[
-0.0630443,
0.152513,
-0.684155
],
[
0.47392,
0.810434,
0.108174
],
[
-0.440096,
0.337261,
-0.358015
],
[
-0.232924,
0.34557,
0.317502
],
[
-0.241724,
-0.198428,
0.232694
],
[
0.303815,
-0.0220681,
0.314376
],
[
-0.20982,
0.38458,
-0.051949
],
[
-0.207111,
-0.342184,
0.0652313
],
[
0.51409,
0.185643,
-0.0885141
],
[
-0.0859377,
-0.205588,
-0.0492711
],
[
-0.112528,
0.314496,
0.602028
],
[
0.208188,
0.179984,
-0.289995
],
[
0.425146,
-0.158542,
-0.256994
],
[
-0.130078,
0.437354,
-0.259803
],
[
0.856822,
-0.231216,
0.178601
],
[
-0.734682,
-0.63191,
0.164558
],
[
-0.214711,
-0.13663,
-0.0256117
],
[
0.0425524,
0.422424,
-0.475424
],
[
-0.592025,
-0.576483,
-0.468498
],
[
0.122015,
-0.135107,
0.203901
],
[
-0.103192,
-0.352047,
-0.0336213
],
[
0.650033,
0.136268,
-0.375448
],
[
-0.145482,
0.389091,
0.163922
],
[
-0.289913,
0.563859,
-0.154565
],
[
-0.106598,
-0.560862,
0.400715
],
[
-0.0515777,
0.182977,
0.179418
],
[
0.270546,
0.903431,
0.193828
],
[
-0.550862,
-0.50876,
-0.36486
],
[
-0.45054,
0.243662,
0.236963
],
[
-0.214516,
0.477845,
-0.0691665
],
[
0.209733,
-0.777547,
-0.24872
],
[
0.0695285,
0.348085,
-0.0929153
],
[
-0.0568476,
-0.712197,
0.172347
],
[
0.507545,
0.0736958,
0.103059
],
[
-0.117416,
0.0432393,
0.132825
],
[
0.0774401,
-0.188249,
-0.0515946
],
[
0.0450575,
-0.192139,
-0.0878882
],
[
-0.592833,
0.332332,
0.487742
],
[
-0.321029,
-0.183826,
-0.0499541
],
[
0.0109867,
0.188401,
0.300987
],
[
-0.250572,
-0.188565,
-0.269134
],
[
0.392413,
0.174749,
-0.0707112
],
[
-0.104984,
-0.122918,
0.543706
],
[
0.398513,
0.311155,
0.239931
],
[
-0.016862,
-0.177453,
-0.140572
],
[
-0.360296,
0.627896,
-0.0553264
],
[
0.598681,
0.29289,
-0.279034
],
[
-0.633078,
-0.391769,
0.370769
],
[
0.039186,
-0.53946,
-0.130666
],
[
-0.248218,
0.168005,
-0.391386
],
[
0.482049,
-0.197151,
-0.127866
],
[
-0.103138,
0.112502,
-0.561405
],
[
0.197568,
-0.601338,
-0.316754
],
[
-0.536924,
-0.0509679,
0.724177
],
[
0.211223,
0.255105,
0.021438
],
[
-0.168379,
-0.376047,
-0.109648
],
[
-0.217485,
-0.32079,
0.366239
],
[
0.055704,
0.463614,
0.0271036
],
[
-0.0863983,
-0.171106,
0.0137926
],
[
0.101595,
0.64606,
-0.328128
],
[
0.0713122,
-0.530555,
-0.0895047
],
[
0.176233,
-0.600763,
0.31574
],
[
0.0383876,
0.417085,
-0.0866898
],
[
-0.168983,
0.359244,
-0.761285
],
[
0.39186,
-0.176642,
0.69521
],
[
-0.25139,
-0.36668,
0.0373237
],
[
0.457222,
0.353461,
-0.0966328
],
[
-0.0782387,
-0.303826,
-0.471735
],
[
0.135628,
0.240667,
-0.00630725
],
[
0.325276,
-0.0336372,
-0.417206
],
[
-0.437431,
0.0960244,
0.134743
],
[
-0.22951,
0.203307,
-0.13508
],
[
-0.0401846,
0.00881033,
0.504623
],
[
-0.441917,
0.174353,
0.340407
]
] |
[
[
0.0110951,
-0.0827937,
0.0224943
],
[
-0.0827937,
0.0675813,
-0.0504961
],
[
0.0224943,
-0.0504961,
0.0513139
]
] | true
| null | null | null | null | null | 1.152564
| 0.549602
| null |
CO_1064838297985539844855040
|
106483829798553984485504002140207683969394895152598565051880890868694235350364821508082721040144744614548526329434526798152835038163788676244814366999138
|
3417234647318338733663976096082732177943913794320853256064990760353592799114386412312139429273947668439840227412039438411296412742089237234952139545057273
|
[
[
10.75049,
10.750074,
0.001934
],
[
0.004712,
10.747296,
10.747675
],
[
10.752859,
-0.000434,
10.752823
]
] |
[
[
-0.04995595,
-0.04780742,
-0.06120496
],
[
1.32735711,
1.36865503,
1.27404386
],
[
2.60463304,
0.05405627,
2.62011642
],
[
4.00158483,
1.33350383,
4.03252903
],
[
5.34444152,
-0.01163829,
5.32096863
],
[
6.65825241,
1.3196483,
6.76423954
],
[
8.02954106,
-0.04212597,
8.0255813
],
[
9.41083564,
1.32044219,
9.35897986
],
[
0.00489901,
2.74584288,
2.64005504
],
[
1.3520489,
3.98708167,
4.06414143
],
[
2.68253132,
2.65866026,
5.3741805
],
[
4.0997374,
4.09539944,
6.70972966
],
[
5.34508782,
2.66689035,
8.06075341
],
[
6.74570824,
4.03131505,
9.35658932
],
[
8.07261731,
2.68207955,
10.69226737
],
[
9.38003147,
4.02313608,
12.06432072
],
[
-0.04767555,
5.35801479,
5.36616987
],
[
1.33250049,
6.69416,
6.64123567
],
[
2.70115314,
5.38885043,
8.03969669
],
[
4.05149846,
6.72431192,
9.40872298
],
[
5.40121854,
5.34694133,
10.72399986
],
[
6.72510672,
6.7448604,
12.03040428
],
[
7.98799117,
5.37169731,
13.46677482
],
[
9.42166482,
6.71601385,
14.76645137
],
[
-0.02509492,
7.98459996,
8.01002156
],
[
1.31978475,
9.35658382,
9.31914559
],
[
2.58282273,
8.00448239,
10.72513557
],
[
3.95261204,
9.31691652,
12.12979482
],
[
5.35468187,
8.0294059,
13.41705213
],
[
6.67466708,
9.38449338,
14.70205985
],
[
8.03032306,
8.07654812,
16.0338822
],
[
9.38519998,
9.40024743,
17.42545298
],
[
2.70636608,
2.76074715,
-0.0335535
],
[
4.03175194,
4.08254905,
1.37400278
],
[
5.31408284,
2.7138848,
2.71383976
],
[
6.71404744,
3.99464664,
4.03701264
],
[
7.99496359,
2.6245233,
5.35731794
],
[
9.34668608,
4.0548315,
6.66613452
],
[
10.7430832,
2.75376489,
8.03203373
],
[
12.10177018,
4.05421042,
9.38059062
],
[
2.69154289,
5.38486201,
2.78582199
],
[
4.02332223,
6.82457035,
4.11452752
],
[
5.40904154,
5.41655616,
5.37397833
],
[
6.74799468,
6.74085267,
6.78568793
],
[
8.07780308,
5.37682662,
8.05193953
],
[
9.41308696,
6.73143196,
9.40960675
],
[
10.74377463,
5.41405565,
10.7517201
],
[
12.14402785,
6.67964105,
12.14029397
],
[
2.67344923,
8.11614173,
5.39840722
],
[
4.04132814,
9.43101831,
6.71340573
],
[
5.40649027,
8.11331777,
8.0924865
],
[
6.72350345,
9.53460329,
9.40501225
],
[
8.08821084,
8.10503872,
10.71330409
],
[
9.41455884,
9.39381012,
12.11571672
],
[
10.76204115,
8.01235049,
13.45914584
],
[
12.04173725,
9.36436541,
14.77578663
],
[
2.73763763,
10.7281575,
8.10371769
],
[
4.08016834,
12.08604039,
9.40050288
],
[
5.33689451,
10.73794869,
10.79920216
],
[
6.67453733,
12.09878576,
12.10426225
],
[
8.07906488,
10.73848787,
13.436517
],
[
9.43028344,
12.13379527,
14.76082836
],
[
10.7155573,
10.75618401,
16.129078
],
[
12.10994325,
12.0932409,
17.49965571
],
[
5.39641771,
5.32790949,
-0.02653714
],
[
6.67446138,
6.6741573,
1.39890819
],
[
8.04980359,
5.32366501,
2.69241145
],
[
9.34781288,
6.70699768,
4.05286766
],
[
10.69403721,
5.41741347,
5.36495922
],
[
12.18408371,
6.72640121,
6.68672791
],
[
13.49366544,
5.40249023,
8.08099078
],
[
14.82725032,
6.70932516,
9.45266015
],
[
5.44329289,
8.13454206,
2.7568428
],
[
6.76067706,
9.47353722,
4.0480759
],
[
8.05764445,
8.10361386,
5.40853501
],
[
9.41773345,
9.34725745,
6.78990767
],
[
10.82218777,
7.98478626,
8.06370813
],
[
12.1152507,
9.33878981,
9.46143485
],
[
13.50403977,
8.08392719,
10.7868966
],
[
14.8573981,
9.43731661,
12.09444606
],
[
5.36606201,
10.73084194,
5.36561273
],
[
6.82590341,
12.1116705,
6.69773378
],
[
8.1552582,
10.76080955,
8.05102019
],
[
9.47719012,
12.07291076,
9.41879369
],
[
10.75845594,
10.77006658,
10.79937101
],
[
12.10494443,
12.0658065,
12.12290026
],
[
13.44280538,
10.75727031,
13.44001181
],
[
14.72950014,
12.09939125,
14.79513881
],
[
5.43633808,
13.39416868,
8.03211263
],
[
6.72573932,
14.74233803,
9.41073754
],
[
8.06697912,
13.40031611,
10.7497515
],
[
9.46193377,
14.70890804,
12.0613846
],
[
10.82530151,
13.45713911,
13.45354754
],
[
12.1164201,
14.81659083,
14.78812079
],
[
13.43932399,
13.46718682,
16.16957872
],
[
14.79385676,
14.75490683,
17.50725787
],
[
8.01934146,
8.02269278,
0.00841841
],
[
9.32102579,
9.39892591,
1.33484466
],
[
10.68039998,
8.11838871,
2.7523144
],
[
12.10048487,
9.41170918,
4.06396881
],
[
13.4529587,
8.06558663,
5.37471648
],
[
14.84701662,
9.41725937,
6.69096502
],
[
16.16937493,
8.06660129,
8.04818334
],
[
17.49742613,
9.3757565,
9.42581638
],
[
8.05622529,
10.82714352,
2.71131551
],
[
9.46989895,
12.12250879,
4.07347836
],
[
10.745016,
10.78084781,
5.46641038
],
[
12.16828928,
12.08854739,
6.72804728
],
[
13.44500979,
10.68314062,
8.08231344
],
[
14.74669064,
12.12947825,
9.40764354
],
[
16.14905811,
10.78539978,
10.67085252
],
[
17.47643852,
12.06665136,
12.04455529
],
[
8.10062664,
13.48434564,
5.34384007
],
[
9.40699935,
14.72638359,
6.78507951
],
[
10.8187463,
13.47350258,
8.10179861
],
[
12.10550884,
14.8812737,
9.41254278
],
[
13.40144509,
13.43520576,
10.76801453
],
[
14.79408036,
14.75081081,
12.11746178
],
[
16.09384136,
13.38477273,
13.37508286
],
[
17.44700552,
14.74695647,
14.74290216
],
[
8.04737316,
16.08912851,
8.09984953
],
[
9.40139587,
17.47041472,
9.45712121
],
[
10.73849649,
16.12996208,
10.7935215
],
[
12.02462869,
17.47097839,
12.20336232
],
[
13.50013802,
16.12949106,
13.44370979
],
[
14.82950989,
17.43993702,
14.81638766
],
[
16.14739491,
16.06996144,
16.10997165
],
[
17.53825719,
17.42636498,
17.41526492
]
] |
[
true,
true,
true
] |
Si128
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 128
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_1208"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1020419800759371687899759
|
10204198007593716878997593237898491430639417231279559562220028406305876989188855538766911941224283600304977026512250124597651827339839349374300342517499486
| 2025-04-16T19:57:46
|
DS_yg0yzoiwoux8_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -262.479
|
[
[
-0.303059,
0.698182,
0.193785
],
[
0.2315,
0.44252,
0.664233
],
[
-0.248389,
-2.7035,
-0.062584
],
[
1.27344,
1.3143,
-0.458151
],
[
-0.262259,
-0.66702,
0.556268
],
[
0.340184,
0.942995,
-0.659027
],
[
0.803434,
0.510077,
0.64943
],
[
-1.7337,
-0.835206,
-0.245509
],
[
1.55085,
1.14802,
-0.475136
],
[
-0.0615062,
-0.895817,
-0.166886
],
[
0.591184,
-0.896692,
-0.254407
],
[
0.615702,
0.192787,
-0.226494
],
[
-1.45292,
-1.40935,
0.077321
],
[
-0.214469,
0.696557,
0.501037
],
[
-1.2377,
2.00709,
-0.474198
],
[
0.752165,
1.40826,
0.0403716
],
[
-0.358566,
0.292259,
-0.610374
],
[
2.60643,
-0.259946,
0.185133
],
[
-0.497859,
-0.000265487,
0.475927
],
[
0.777108,
-0.963313,
-0.715273
],
[
-0.431742,
0.708729,
0.85328
],
[
-3.69978,
-5.072,
0.419732
],
[
2.82814,
2.85708,
-1.18498
],
[
0.704172,
-0.442595,
-0.49369
],
[
0.192468,
-0.869518,
-0.399338
],
[
-0.828496,
0.542488,
0.195839
],
[
0.193999,
1.46443,
0.410744
],
[
-0.111194,
-1.66145,
-0.680866
],
[
0.605353,
1.87883,
0.0191232
],
[
-0.20691,
-2.17812,
0.135155
],
[
0.279458,
2.45801,
0.316532
],
[
-1.03199,
0.42392,
-0.355598
],
[
-0.047558,
-1.79462,
-0.0107149
],
[
0.308007,
-1.76563,
-0.375945
],
[
0.757344,
0.460158,
-0.473608
],
[
-0.327323,
1.61071,
0.0586461
],
[
0.501142,
1.0443,
0.765364
],
[
-0.741208,
-0.50613,
0.359419
],
[
0.453857,
0.395429,
0.139825
],
[
-0.667958,
-0.182725,
0.196289
],
[
0.685793,
1.46727,
0.729309
],
[
-0.64081,
0.200956,
-0.145752
],
[
-0.391559,
-1.09967,
-0.201206
],
[
0.493981,
-0.590228,
-0.313558
],
[
0.0134539,
0.652808,
0.623094
],
[
-1.70184,
1.11699,
-0.150137
],
[
-1.22133,
-0.289698,
-0.0451154
],
[
0.946699,
-0.201905,
-0.574816
],
[
1.86915,
-1.53994,
0.395512
],
[
-1.68634,
-0.567136,
0.262065
],
[
0.519704,
0.931228,
-0.23078
],
[
0.224099,
0.0243805,
0.244827
],
[
1.00513,
-0.0885668,
0.183169
],
[
-1.10558,
-0.55005,
0.130139
],
[
-1.15687,
0.927281,
-0.0459037
],
[
-0.393042,
-0.484791,
0.0838696
],
[
0.304456,
-1.33607,
0.366402
],
[
-0.417236,
-1.30022,
-0.224557
],
[
1.91656,
1.09046,
0.213386
],
[
-1.16577,
1.24367,
-0.190624
]
] |
[
[
-0.015786,
0.083788,
0.0469105
],
[
0.083788,
-0.0380277,
-0.0334249
],
[
0.0469105,
-0.0334249,
0.0480249
]
] | true
| null | null | null | null | null | 6.292037
| 1.514675
| null |
CO_8952515907115290878207015
|
8952515907115290878207015757313167541204015440620385563238598939807869340306765349918083953889613371037868806238365715418181074755951028713421267189564079
|
12533406654295790468777712757138891971107368504262155702210789951265754430444161965400331967533175056960653275356410126191022580669764898612510134419603135
|
[
[
19.91459996677799,
0,
0
],
[
0,
19.162803903432152,
0
],
[
0,
0,
14.999995328576649
]
] |
[
[
0.04977455115696491,
18.999719261384215,
7.077849965652562
],
[
2.3139490626998147,
0.13199994295979453,
7.017259795253639
],
[
3.2905909169705576,
2.469790764739836,
7.756099419861089
],
[
5.388309244691094,
1.53791095681442,
7.678109863471194
],
[
19.869254422653636,
3.965110366605308,
7.680650966426954
],
[
1.9409207248821096,
3.8258495604976264,
6.658619755911931
],
[
3.0664899320844086,
5.749070188929264,
7.181119115240286
],
[
5.511919166684885,
5.556599563170347,
7.498619573970624
],
[
19.58050068897534,
7.593520608652307,
8.721800192910084
],
[
1.9282391076232654,
7.624280699760993,
8.007409722681848
],
[
3.3260209817714523,
9.383289519786572,
7.910770143423064
],
[
5.5811004955094745,
9.440470310671182,
8.083839965894345
],
[
0.21310015986450123,
11.619599523055905,
7.947409024441943
],
[
2.3280207190363402,
11.24139936362683,
8.373609344170944
],
[
3.357509947238922,
13.142500845875364,
8.052818993526095
],
[
5.540560344357105,
13.276000358212658,
8.137489898204846
],
[
0.10074596977193316,
15.257299925987407,
7.292029496835262
],
[
2.1327301859221284,
15.29920024431751,
7.996490547520062
],
[
3.3186505883237474,
17.180100356359745,
7.078620660671276
],
[
5.502059448241333,
17.344700499465155,
7.737509140792103
],
[
6.77749000311363,
19.005100186295238,
6.605640945620312
],
[
8.830030069349533,
0.6959595079589836,
7.656040503788011
],
[
10.346299830380056,
1.942599525659309,
7.230359955118141
],
[
12.394000648824033,
1.9201796690167103,
8.198980208522265
],
[
6.6607705327083435,
3.628900141206182,
7.894679146649908
],
[
9.011489912786816,
3.729829325297809,
7.551190134962924
],
[
10.099500184451772,
5.670710220979985,
7.128679990607766
],
[
12.254799586516251,
6.040390914543275,
8.044470793220022
],
[
6.62919991738101,
7.390819852890457,
7.769689142878419
],
[
8.817710897810084,
7.693790619485035,
7.2006394061277215
],
[
9.938970585579572,
9.538820554067112,
7.201400143846452
],
[
12.195099598735842,
9.622410095967666,
6.6955095608903905
],
[
6.648039128949582,
11.507699385842582,
7.470920356876832
],
[
8.874670636635061,
11.70280073025711,
7.801530596765302
],
[
9.839140687406111,
13.55829977004172,
7.028820220534354
],
[
12.09240000670717,
13.341999333962557,
6.492050058869808
],
[
6.336389579689484,
15.164099598142887,
6.998330967985217
],
[
8.7006907169453,
15.562100844318932,
6.848650843174918
],
[
9.698109473361383,
17.614300370895403,
6.991769107296164
],
[
12.01250064018046,
17.286900364521582,
6.988319898581918
],
[
13.283400623560313,
19.1165004670494,
7.109229400820214
],
[
15.578699663391241,
19.00360061691774,
7.562449849784141
],
[
16.754599039089577,
1.8108604639590795,
8.043759842001208
],
[
18.912999144368882,
1.899360946211441,
7.5553602521959675
],
[
13.49159980037299,
3.8866090049962665,
7.584110960168005
],
[
15.817099331053537,
3.7985804987631173,
8.068830331899385
],
[
16.53640074163358,
5.856999354909213,
8.864219454572497
],
[
18.5392996845323,
5.761889216927878,
7.990490278550073
],
[
13.2924000312853,
8.048889842952649,
7.704419041487305
],
[
15.734999401230498,
7.662909049316552,
7.577180679379565
],
[
16.51460022904995,
9.646389265787661,
8.220900208705698
],
[
18.804000564370718,
9.668369009770997,
7.991639350968156
],
[
13.30720056198061,
11.55579911914234,
6.986909944904269
],
[
15.694899362737393,
11.423699603182712,
6.987979358922487
],
[
16.735700083721106,
13.379900800619328,
7.14565917853944
],
[
18.94310006221867,
13.380299092618666,
7.34300091545023
],
[
13.157600095570176,
15.46890051647441,
6.266180657506608
],
[
15.286600276918527,
15.296700962021678,
7.279809898295648
],
[
16.429999025471083,
17.07380020465708,
6.714340806618976
],
[
18.76200067304078,
17.05019941223645,
7.317689458892455
]
] |
[
true,
true,
true
] |
Si60
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 60
| 1
| 0
|
[
0,
0,
0
] |
[
"Silicene_Fan_2021_823"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1020738262152982095180064
|
10207382621529820951800649593418744559497991170857969033273019850874720232478071587089070674847180060416065130526147738954584304261394423410929490813776538
| 2025-04-16T20:58:52
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -963.52991
|
[
[
-0.62769,
0.361312,
-1.43397
],
[
-0.694152,
-1.08482,
-0.0336414
],
[
0.978751,
0.0593778,
-0.2733
],
[
0.64537,
0.681168,
-0.863192
],
[
0.0312983,
0.819237,
0.836938
],
[
-2.21035,
2.06494,
-2.23069
],
[
0.513924,
1.5984,
-0.444758
],
[
0.589173,
0.364761,
1.24868
],
[
-1.49265,
-1.94082,
-0.236814
],
[
-1.46329,
0.0677535,
0.294764
],
[
-1.01731,
-0.040598,
-0.885358
],
[
0.998731,
-0.69913,
-1.33694
],
[
0.629383,
0.527445,
0.563041
],
[
0.391166,
-0.670994,
-0.915159
],
[
0.481544,
2.07961,
0.120179
],
[
0.657201,
0.660832,
1.3127
],
[
-0.566118,
-1.5412,
-0.631375
],
[
-0.139543,
-1.06052,
-1.83495
],
[
-1.39228,
0.888032,
1.16207
],
[
0.363659,
0.457501,
0.053606
],
[
1.21054,
0.993435,
0.954202
],
[
1.55187,
1.0759,
1.73921
],
[
-0.0184917,
1.23871,
-0.756776
],
[
-0.210205,
-0.557541,
0.504418
],
[
-1.31921,
-0.698676,
-0.508868
],
[
0.318456,
-0.989419,
-1.16758
],
[
0.502426,
0.677252,
0.327724
],
[
0.28501,
-0.270173,
1.68332
],
[
-0.236163,
-0.25526,
0.934636
],
[
0.349479,
1.49379,
1.6726
],
[
-0.18818,
1.27148,
0.972572
],
[
1.02995,
0.218402,
-1.15019
],
[
1.86151,
0.586023,
-1.18013
],
[
0.12847,
-1.5487,
-1.46845
],
[
0.0321342,
0.593926,
2.03239
],
[
1.46965,
-1.39389,
-0.0335191
],
[
-0.508022,
-0.258613,
-0.429597
],
[
0.676803,
-0.346393,
0.342604
],
[
-1.78915,
0.923312,
-0.393613
],
[
1.50045,
-0.781116,
0.582054
],
[
-1.98025,
-0.835536,
-1.56425
],
[
-1.38744,
-2.2154,
-1.84161
],
[
0.174166,
-0.672296,
-0.727565
],
[
-0.774149,
-1.3962,
0.169463
],
[
1.24782,
1.44815,
0.337818
],
[
3.43411,
1.57171,
1.46327
],
[
-1.28465,
0.832528,
0.112039
],
[
1.69148,
1.08548,
0.892262
],
[
1.87057,
1.6949,
-1.40764
],
[
0.310242,
1.33321,
-0.558788
],
[
0.937928,
-1.93361,
1.50998
],
[
-1.01526,
-0.637218,
1.12178
],
[
-2.25999,
-1.46985,
0.264694
],
[
-1.19054,
0.139174,
0.237871
],
[
-1.43958,
-0.614079,
0.339653
],
[
-0.0887424,
0.306482,
-0.0932508
],
[
-0.997186,
0.355949,
0.233629
],
[
0.484128,
-1.04205,
0.765428
],
[
-0.698511,
1.62236,
-0.339405
],
[
0.14152,
1.22182,
-0.788304
],
[
0.267068,
-1.47917,
-0.841725
],
[
-1.52319,
-0.149129,
0.532469
],
[
-0.656886,
1.18111,
-0.913902
],
[
-0.310538,
0.111111,
-0.548998
],
[
-2.70082,
0.28325,
-0.125914
],
[
1.92118,
0.219191,
0.698632
],
[
-1.99992,
1.55326,
0.577664
],
[
1.0457,
-1.13211,
-1.38567
],
[
0.926267,
0.826847,
1.69887
],
[
-0.469643,
-1.71497,
1.0107
],
[
1.41698,
-0.589034,
-0.717702
],
[
-0.50607,
0.146044,
-0.324064
],
[
1.38952,
-1.39392,
-0.459985
],
[
-1.83109,
-0.452068,
-1.52394
],
[
0.832223,
3.2656,
-1.48733
],
[
1.39664,
-1.96317,
2.49678
],
[
0.388711,
-0.122,
1.08856
],
[
-0.528005,
-1.13565,
3.14943
],
[
0.637754,
0.398223,
0.517759
],
[
-0.707809,
0.678933,
-0.903609
],
[
1.45945,
-0.984041,
0.325675
],
[
0.147817,
-0.913034,
0.345859
],
[
-1.74824,
1.49326,
0.782313
],
[
-0.946753,
-0.693012,
-0.573918
],
[
1.10859,
0.224585,
0.0399896
],
[
-0.0225106,
-0.245736,
-1.8192
],
[
-0.68339,
1.3085,
-0.163514
],
[
0.951978,
-0.579336,
0.308826
],
[
1.3694,
0.642167,
0.723724
],
[
1.16374,
-0.0792893,
-0.201303
],
[
-0.233343,
0.148362,
-2.52994
],
[
0.430203,
0.0832495,
-0.845313
],
[
-0.376862,
-0.156964,
2.64134
],
[
-1.98035,
-0.630864,
-0.792658
],
[
0.361097,
1.9244,
-0.492431
],
[
-1.84461,
-0.991236,
1.34419
],
[
0.607012,
0.986097,
-0.982279
],
[
-1.47285,
1.16867,
0.262035
],
[
-0.515869,
-1.35323,
0.623212
],
[
-1.05811,
-1.1057,
-2.89872
],
[
1.33524,
0.455675,
0.552731
],
[
0.0161191,
-0.952532,
0.0356881
],
[
0.278436,
1.28721,
0.905321
],
[
0.012991,
0.0586504,
0.248246
],
[
0.986569,
0.492209,
-1.23574
],
[
0.417295,
-0.450793,
-0.717825
],
[
-0.657971,
1.56237,
-0.786599
],
[
1.03768,
0.0845223,
0.0223547
],
[
0.241559,
-0.0831949,
0.261871
],
[
-0.107309,
-0.848969,
1.03457
],
[
-0.384096,
0.574139,
1.14119
],
[
-0.176653,
-0.250309,
0.450001
],
[
-1.03792,
0.024764,
-0.37255
],
[
-1.88434,
0.796446,
0.502264
],
[
0.168941,
0.473927,
1.00692
],
[
-0.899686,
0.308518,
0.287345
],
[
1.40332,
-1.38381,
-0.783473
],
[
-1.70142,
0.273575,
-1.26336
],
[
0.00263913,
1.17631,
-0.825219
],
[
-1.5815,
-0.138633,
0.398335
],
[
1.06501,
-0.313893,
0.672693
],
[
-0.904252,
0.884312,
-0.181739
],
[
0.0453228,
1.09457,
-1.31268
],
[
0.4786,
0.713242,
0.138911
],
[
-1.32046,
-1.09309,
-0.71648
],
[
-0.416594,
0.0509847,
-1.07504
],
[
0.407885,
-0.401611,
0.360427
],
[
-1.95194,
-1.10958,
1.54322
],
[
-1.10695,
1.03427,
-0.647162
],
[
0.605943,
0.641913,
0.525734
],
[
0.525028,
1.75456,
-0.0135581
],
[
0.621638,
0.056372,
0.702282
],
[
0.113182,
-2.1916,
0.196367
],
[
0.639898,
0.683291,
-1.108
],
[
1.18878,
0.378702,
0.0401272
],
[
-1.08742,
0.016653,
-2.4353
],
[
1.30641,
-0.8856,
1.12111
],
[
1.28388,
-0.853285,
0.856834
],
[
1.25067,
2.16495,
-0.938418
],
[
-0.721494,
-1.61304,
-1.68838
],
[
-1.30135,
-0.835183,
0.407274
],
[
-0.53253,
-0.260138,
-0.360938
],
[
0.618522,
-0.241213,
-0.882809
],
[
-0.910111,
0.25731,
1.77183
],
[
0.454396,
-1.93097,
-0.0591829
],
[
-0.890641,
0.895619,
-0.738276
],
[
-1.27254,
0.616987,
-0.482106
],
[
-2.57799,
1.54916,
0.837427
],
[
1.46474,
-2.64995,
0.329026
],
[
1.503,
2.03572,
1.35556
],
[
0.472694,
0.129324,
1.41728
],
[
0.723427,
1.10853,
0.881266
],
[
-1.52844,
-1.38395,
0.552933
],
[
0.815419,
0.127534,
-0.197593
],
[
0.571078,
-0.416533,
0.616461
],
[
0.167143,
-0.764803,
-1.56034
],
[
-1.76533,
0.578628,
-0.162821
],
[
-0.205152,
-1.07507,
-1.08913
],
[
0.615706,
0.220575,
1.66286
],
[
0.249674,
-0.00098595,
-0.152099
],
[
0.310287,
-1.3565,
-0.245663
],
[
1.9628,
1.08132,
-0.340803
],
[
0.262822,
0.93913,
-0.0243367
],
[
1.2072,
-0.541615,
-0.69387
],
[
-0.639399,
-0.104695,
2.35542
],
[
0.803753,
-1.48476,
-0.699046
],
[
0.234245,
-2.1661,
0.356824
],
[
-0.172012,
0.162152,
0.117959
],
[
3.03653,
1.11608,
-1.35216
],
[
-0.867984,
-0.00680353,
1.14206
],
[
-0.579036,
-0.455523,
0.604569
],
[
1.28169,
0.51301,
1.17657
],
[
0.96401,
-0.284243,
-0.928764
],
[
-1.2969,
-0.960062,
1.36297
],
[
-0.380447,
-0.0946603,
-0.317557
],
[
-2.56987,
2.03722,
-2.12356
],
[
-0.215565,
-1.28726,
-0.993507
],
[
1.71935,
-1.75444,
1.46194
],
[
-2.99971,
-2.01476,
-1.27888
],
[
0.102367,
-0.248298,
-1.31698
],
[
0.311113,
2.12923,
0.17859
],
[
-0.725516,
0.950128,
-0.203172
],
[
1.22376,
2.06645,
3.33106
],
[
-0.123415,
-1.71705,
0.872292
],
[
0.0656483,
1.79875,
0.24014
],
[
1.00591,
-0.766043,
-0.791129
],
[
0.348122,
0.605608,
0.938814
],
[
0.18655,
-2.63774,
-0.0970061
],
[
-1.31139,
-0.518149,
0.167315
],
[
0.995832,
0.578943,
-0.845332
],
[
1.40817,
-1.82882,
0.0946097
],
[
0.726885,
1.92625,
0.967885
],
[
0.048829,
-1.30898,
-0.980414
],
[
1.73614,
0.517885,
-0.788033
],
[
1.63803,
-0.182822,
-0.512884
],
[
0.010566,
0.00595888,
0.651888
],
[
-0.325433,
-1.09619,
1.50864
],
[
-1.18379,
0.00368915,
0.619027
],
[
-0.469905,
-1.35283,
-0.781139
],
[
0.443843,
0.560902,
-0.827408
],
[
-1.13582,
-1.24934,
-0.483789
],
[
0.647404,
0.74058,
1.35759
],
[
-0.0205945,
-0.685734,
-2.15467
],
[
-0.849855,
0.486969,
1.02687
],
[
1.76047,
-0.311642,
-0.345546
],
[
0.495226,
-0.454647,
-1.30323
],
[
1.49463,
1.37441,
1.65769
],
[
-0.682725,
0.390771,
-0.0963991
],
[
-0.467954,
1.00058,
-0.737885
],
[
-1.16543,
-2.98652,
-0.219796
],
[
-1.69167,
-0.107959,
-0.990584
],
[
-0.548356,
-0.614088,
0.193705
],
[
1.32157,
0.418814,
-0.111176
],
[
-0.154063,
1.01241,
0.793161
],
[
0.0686406,
0.236058,
1.67189
],
[
0.570663,
0.957916,
-0.134019
],
[
-0.185242,
-0.605197,
-1.07218
]
] |
[
[
-0.0379821,
-0.665653,
0.164154
],
[
-0.665653,
-0.138526,
0.096262
],
[
0.164154,
0.096262,
-0.220262
]
] | true
| null | null | null | null | null | 4.106551
| 1.729087
| null |
CO_7832689213706191196754973
|
7832689213706191196754973079870808047641566397655719575286068367130278436989735586145412172352917292836217265226224153123681536689498975154561947646789815
|
11889665242768689481537019721757557871205878057589209248802238948175074095587994161880751887123716653226693542535140225140855040475796778657859222959334221
|
[
[
16.3083,
-0.118595,
0.070191
],
[
0,
16.4707,
-0.072927
],
[
0,
0,
16.6467
]
] |
[
[
0.219575,
16.3245,
15.6691
],
[
2.88829,
2.61708,
15.8001
],
[
2.64444,
15.9865,
1.8262
],
[
16.0896,
2.11514,
2.01753
],
[
1.51963,
1.0723,
0.490107
],
[
4.22381,
3.4809,
0.904331
],
[
3.97457,
0.831232,
3.28124
],
[
1.10324,
3.6725,
3.25891
],
[
0.00779538,
0.0941889,
4.88663
],
[
2.84512,
2.39847,
4.66719
],
[
2.72183,
16.0316,
7.45999
],
[
15.9947,
2.38992,
7.76896
],
[
1.35654,
1.20764,
6.28132
],
[
3.98471,
3.59894,
6.39709
],
[
3.77115,
0.909383,
8.98968
],
[
1.14855,
3.85466,
8.8046
],
[
16.1997,
16.3311,
10.2141
],
[
2.47454,
2.54927,
10.4026
],
[
2.92177,
16.0924,
12.6738
],
[
16.2489,
2.52177,
13.0317
],
[
1.19057,
1.06841,
11.6634
],
[
3.90133,
3.70443,
11.6833
],
[
4.00343,
0.882526,
14.4934
],
[
1.36796,
3.99297,
14.4116
],
[
16.2901,
5.25331,
15.8475
],
[
2.7664,
7.9339,
15.8018
],
[
2.5423,
4.92433,
1.86975
],
[
16.2818,
7.96175,
1.76477
],
[
1.41907,
6.60198,
0.464828
],
[
4.11001,
9.1351,
0.570614
],
[
3.87442,
6.19034,
3.44812
],
[
1.23081,
9.45965,
3.3412
],
[
16.071,
5.11778,
4.8835
],
[
2.55781,
8.14112,
4.85731
],
[
2.50352,
5.09529,
7.25051
],
[
15.9376,
8.14721,
7.48963
],
[
1.17097,
6.77251,
6.19441
],
[
4.05413,
9.293,
6.1712
],
[
4.08749,
6.20503,
8.99645
],
[
1.11586,
9.36201,
8.76174
],
[
0.0587263,
5.38928,
10.3308
],
[
2.55979,
7.9068,
10.2128
],
[
2.78333,
5.31399,
13.1557
],
[
16.192,
7.94808,
12.9931
],
[
1.27223,
6.5396,
11.7735
],
[
3.82614,
8.94065,
11.6035
],
[
4.41337,
6.27334,
14.5695
],
[
1.12891,
9.18548,
14.4232
],
[
16.2043,
10.5972,
15.9205
],
[
3.06031,
13.4217,
15.7538
],
[
2.7366,
10.921,
1.79991
],
[
0.362404,
13.7027,
1.79616
],
[
1.64456,
12.3363,
0.383586
],
[
4.37145,
14.6851,
0.615941
],
[
4.30623,
12.038,
3.43393
],
[
1.35181,
14.9891,
3.51724
],
[
0.210328,
10.973,
4.79133
],
[
2.82516,
13.6283,
4.71805
],
[
2.77149,
10.5224,
7.60991
],
[
16.1758,
13.201,
7.84415
],
[
1.50677,
12.363,
6.38385
],
[
4.34467,
14.8554,
6.07884
],
[
4.03339,
11.8728,
9.05574
],
[
1.25039,
14.8521,
8.96584
],
[
0.083254,
10.5869,
10.3487
],
[
2.39091,
13.2636,
10.215
],
[
2.81942,
10.3583,
13.052
],
[
16.2882,
13.5735,
13.3714
],
[
1.23152,
11.9222,
11.727
],
[
4.14964,
14.6556,
11.424
],
[
4.06032,
11.8932,
14.4507
],
[
1.76655,
14.8742,
14.3788
],
[
5.36351,
16.2726,
15.9146
],
[
8.45017,
2.33348,
15.9736
],
[
8.17063,
15.7558,
1.95066
],
[
5.58916,
2.31693,
2.03259
],
[
6.91408,
1.01141,
0.541836
],
[
9.50671,
3.80077,
0.604368
],
[
9.41462,
0.898155,
3.33539
],
[
6.841,
3.70311,
3.62828
],
[
5.39018,
16.3214,
4.6638
],
[
8.2562,
2.39529,
4.93065
],
[
8.33367,
15.8298,
7.40634
],
[
5.41166,
2.32812,
7.84263
],
[
6.73855,
0.986628,
6.29878
],
[
9.60604,
3.61938,
6.58003
],
[
9.48045,
0.793697,
8.98743
],
[
6.61797,
3.79099,
9.15984
],
[
5.19658,
16.0087,
9.98588
],
[
8.0999,
2.36292,
10.3404
],
[
8.04791,
16.0754,
13.3098
],
[
5.42853,
2.29077,
13.1361
],
[
6.66559,
0.897377,
11.3655
],
[
9.80667,
3.656,
11.7856
],
[
9.47928,
0.683071,
14.7217
],
[
7.20401,
3.71304,
14.2414
],
[
5.51896,
4.69288,
16.0156
],
[
8.35808,
7.49055,
16.0608
],
[
7.98986,
5.1964,
1.90744
],
[
5.31852,
7.92809,
2.6378
],
[
6.40178,
6.48973,
0.672237
],
[
9.47111,
9.31904,
0.674153
],
[
9.33128,
6.28493,
3.42055
],
[
6.85657,
9.16388,
3.76012
],
[
5.2437,
4.96776,
5.06071
],
[
8.14717,
7.72129,
5.02426
],
[
8.10423,
4.84205,
7.76598
],
[
5.2024,
7.75875,
7.65063
],
[
6.69228,
6.36583,
6.35961
],
[
9.61149,
9.32886,
6.01642
],
[
9.74153,
6.18556,
8.77107
],
[
6.76962,
9.09055,
8.97402
],
[
5.48796,
5.17718,
10.5963
],
[
8.64542,
7.72476,
10.2052
],
[
8.22802,
5.12028,
12.6961
],
[
5.59358,
7.8445,
13.2274
],
[
6.83876,
6.80399,
11.6491
],
[
9.69417,
9.1731,
11.8941
],
[
9.46829,
6.22501,
14.4299
],
[
7.02377,
9.02594,
14.7663
],
[
5.50155,
10.6251,
15.9191
],
[
8.44991,
13.27,
16.063
],
[
8.19431,
10.3539,
2.32559
],
[
5.61434,
13.3163,
2.0678
],
[
7.13434,
11.9979,
0.886079
],
[
9.80173,
14.7199,
0.754378
],
[
9.55715,
11.9553,
3.34944
],
[
6.8917,
14.8326,
3.40367
],
[
5.6749,
10.6396,
5.09199
],
[
8.18927,
13.3408,
4.67244
],
[
7.94134,
10.3513,
7.40846
],
[
5.35247,
13.4659,
7.68928
],
[
6.82896,
12.3682,
6.28253
],
[
9.6688,
14.5408,
6.12522
],
[
9.13304,
11.7792,
9.00937
],
[
6.95056,
14.8185,
9.13365
],
[
5.32136,
10.5868,
10.3968
],
[
8.05848,
13.3995,
10.4318
],
[
8.03687,
10.2589,
13.2108
],
[
5.49802,
13.5231,
13.3008
],
[
6.86422,
12.0098,
11.8635
],
[
9.4788,
14.7714,
11.8937
],
[
9.40388,
11.8653,
14.5461
],
[
6.94232,
14.6619,
14.6429
],
[
10.9824,
16.2673,
16.0408
],
[
13.6452,
2.26385,
15.7323
],
[
13.568,
16.0535,
2.04884
],
[
10.9684,
2.2662,
2.03267
],
[
12.2748,
1.30869,
0.586376
],
[
14.8477,
3.53514,
0.443432
],
[
14.6565,
1.08672,
3.51974
],
[
12.0514,
3.76345,
3.38771
],
[
11.0747,
16.3834,
4.71494
],
[
13.4138,
2.59628,
4.92037
],
[
13.2948,
15.9368,
7.46686
],
[
10.9681,
2.35307,
7.99769
],
[
12.3692,
1.12694,
6.33962
],
[
14.8917,
3.85333,
6.35694
],
[
14.5878,
0.888717,
8.80802
],
[
12.4487,
3.78128,
9.0304
],
[
10.7237,
16.1417,
10.4348
],
[
13.4124,
2.24854,
10.4132
],
[
13.5341,
15.9266,
13.0233
],
[
10.7022,
2.23799,
13.3711
],
[
12.1619,
0.941803,
11.7104
],
[
14.7896,
3.9629,
11.7126
],
[
14.9538,
1.11614,
14.2993
],
[
12.146,
3.68772,
14.5599
],
[
10.6611,
5.03955,
15.9506
],
[
13.5355,
7.94582,
15.9087
],
[
13.5672,
5.10456,
1.86624
],
[
10.6007,
7.78661,
2.03448
],
[
12.0137,
6.5253,
0.686514
],
[
14.8766,
9.43134,
0.587428
],
[
14.9636,
6.5257,
3.29619
],
[
12.3046,
9.07295,
3.52081
],
[
10.7544,
5.16778,
5.03798
],
[
13.5509,
7.85039,
4.75879
],
[
13.8295,
5.25613,
7.73615
],
[
10.8942,
7.92741,
7.64488
],
[
12.3023,
6.31825,
6.27342
],
[
14.8637,
9.43921,
6.01352
],
[
14.8548,
6.6817,
8.88312
],
[
12.0172,
9.58932,
8.89359
],
[
11.0525,
4.94212,
10.359
],
[
13.2988,
8.12921,
10.2808
],
[
13.3516,
5.1386,
13.056
],
[
10.8495,
7.96127,
13.3162
],
[
12.2303,
6.67477,
11.7227
],
[
14.7311,
9.20455,
11.74
],
[
14.6766,
6.71153,
14.3819
],
[
12.115,
9.22598,
14.6271
],
[
10.8433,
10.8228,
16.0799
],
[
13.5638,
13.277,
15.7861
],
[
13.4587,
10.7239,
2.17851
],
[
10.995,
13.3319,
2.06927
],
[
12.3411,
12.1452,
0.614288
],
[
15.8621,
14.0838,
16.3215
],
[
15.1844,
12.2998,
3.41676
],
[
12.2126,
14.7031,
3.54118
],
[
11.0815,
10.7751,
4.77527
],
[
13.6045,
13.3546,
4.77709
],
[
13.4693,
10.759,
7.62563
],
[
10.7388,
13.164,
7.69012
],
[
12.1199,
12.1337,
6.26345
],
[
14.9294,
14.7423,
6.37124
],
[
14.7506,
11.8174,
9.08057
],
[
12.0793,
14.6654,
9.03759
],
[
10.7713,
10.6659,
10.5168
],
[
13.6894,
13.6693,
10.3761
],
[
13.5743,
10.569,
13.1946
],
[
10.8081,
13.3684,
13.2178
],
[
12.1464,
12.067,
11.8047
],
[
15.1548,
14.7606,
11.6654
],
[
14.9594,
11.9286,
14.3076
],
[
12.1488,
14.6822,
14.5957
],
[
15.8453,
15.8831,
1.60573
]
] |
[
true,
true,
true
] |
Si217
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 217
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_1585"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1020764627391391160817085
|
10207646273913911608170854985202717838729414014274828199640856650299577941809129282744541235531228399577746271827625567134893002941647050340959710456295623
| 2025-04-16T16:09:56
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -68.81792
|
[
[
0.126553,
-0.222861,
-0.022823
],
[
0.241605,
-0.00600125,
0.103028
],
[
0.242371,
0.167761,
0.17694
],
[
-0.178962,
0.0136619,
0.036263
],
[
-0.130383,
0.226893,
-0.100264
],
[
-0.0118647,
0.0548171,
-0.0880741
],
[
-0.057018,
-0.0282399,
-0.0883664
],
[
0.0321474,
-0.0218065,
0.241309
],
[
-0.559009,
0.0226541,
-0.137287
],
[
0.0156968,
-0.152915,
0.134162
],
[
-0.421143,
0.0469596,
-0.0662764
],
[
0.0266867,
0.0275533,
-0.154518
],
[
-0.13938,
0.00522877,
0.104738
],
[
0.396952,
-0.419032,
-0.0717616
],
[
0.0340443,
0.105994,
-0.00171603
],
[
0.381698,
0.179294,
-0.0653249
]
] |
[
[
-0.716029,
-0.415828,
-0.165355
],
[
-0.415828,
-0.632855,
0.238789
],
[
-0.165355,
0.238789,
-0.586474
]
] | true
| null | null | null | null | null | 0.581643
| 0.277953
| null |
CO_1825324727335472029270620
|
1825324727335472029270620152330670033396640017830971243019195080593347020624650127598051394429480544068185384229541045259367261555588873470486720389150521
|
2943731054443589750373729461863845403271313187850791101821042838133179305525653409421078695889131746393430634714504640891250167481349988049477218836908176
|
[
[
4.820868,
-4.853002,
-2.660471
],
[
-4.820749,
4.854563,
-2.66176
],
[
4.816252,
4.848556,
2.659114
]
] |
[
[
1.13145547,
0.04528089,
0.99461428
],
[
-1.23317352,
-0.02640869,
-1.03187135
],
[
3.54887855,
2.37516538,
2.24883826
],
[
1.26766347,
2.44359788,
0.3413636
],
[
-1.16330528,
2.37253549,
-0.29516178
],
[
-3.6346612,
2.43687122,
-2.3100617
],
[
1.17340413,
4.86143931,
1.02048333
],
[
-1.20891542,
4.81821806,
-1.09187379
],
[
3.68992178,
-2.39887725,
-0.2462983
],
[
1.21629729,
-2.40370856,
-2.3789387
],
[
6.0907141,
0.01036244,
0.95729728
],
[
3.59683076,
-0.01269711,
-0.9418038
],
[
1.24164044,
-0.02944418,
-1.70476564
],
[
-1.27047492,
0.08834487,
-3.56894084
],
[
3.63668581,
2.42476015,
-0.42733024
],
[
1.18112147,
2.3924911,
-2.21707834
]
] |
[
true,
true,
true
] |
Si16
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_407"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4665269248267558018810067
|
4665269248267558018810067931142688102788462025794877574376267437096602066246339034687213302239263596053002435131411652932355253666306332100838478255399464
| 2025-04-16T20:52:57
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -4.05103
|
[
[
0.00000199489,
6.84988e-7,
2.58908e-7
]
] |
[
[
-0.123654,
0.076163,
0.0132508
],
[
0.076163,
-0.161414,
-0.0109654
],
[
0.0132508,
-0.0109654,
-0.0237946
]
] | true
| null | null | null | null | null | 0.000002
| 0.000002
| null |
CO_8388975165420953025872570
|
8388975165420953025872570454993643726435583867980093628316652548419573930398106440130650015545608517248891374424754508053413526144552576463904289274429529
|
8388975165420953025872570454993643726435583867980093628316652548419573930398106440130650015545608517248891374424754508053413526144552576463904289274429529
|
[
[
2.382127,
0,
0
],
[
-1.008041,
2.302204,
0
],
[
0.214042,
-0.587027,
2.445185
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Si
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14
] | 1
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_1769"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4659916189312941419816694
|
4659916189312941419816694477195200611837162595309723400474875983157358276426106995188905776273894071013276858842273778390740643791475659470833050650812597
| 2025-04-16T18:21:33
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -68.70576
|
[
[
-0.619706,
-0.492571,
-0.834852
],
[
-0.311063,
-0.0994036,
0.10319
],
[
-0.0391662,
-1.01983,
1.31353
],
[
-0.784153,
0.418267,
0.335743
],
[
0.786837,
0.501407,
1.84243
],
[
-0.474334,
0.306736,
-1.1554
],
[
0.780228,
0.388532,
-2.03392
],
[
-0.530476,
1.15989,
3.24213
],
[
0.527041,
-0.76577,
1.24897
],
[
-0.562458,
1.37289,
-1.36023
],
[
0.463498,
-2.972,
-2.47583
],
[
1.83582,
-1.95389,
-0.0734878
],
[
-1.68184,
2.80624,
0.578788
],
[
-0.550352,
-1.06395,
-0.240469
],
[
0.525707,
-0.741754,
2.35926
],
[
0.634457,
2.15523,
-2.84984
]
] |
[
[
10.0987,
11.0462,
9.92853
],
[
11.0462,
13.1426,
12.2802
],
[
9.92853,
12.2802,
13.4687
]
] | true
| null | null | null | null | null | 3.895812
| 2.125227
| null |
CO_1035519461298505133398967
|
10355194612985051333989671066220568973780661444671657626668305492817922906775521532516386907890092023228470669482384886768382543385436835156162301701527224
|
3709811354207609913011298501847642441615218703640353790120917625322117622436969362882203969302701709079477844153356898566110857212419338520938542763377316
|
[
[
3.86730318,
-0.02283781,
0
],
[
-0.03339631,
5.52045686,
0
],
[
0,
0,
-16.58664356
]
] |
[
[
0.84967091,
0.7861736,
-14.52187182
],
[
0.95230353,
2.13658483,
-1.14675078
],
[
2.88125249,
3.59674034,
-1.17027064
],
[
2.77758555,
4.83365884,
-3.09322657
],
[
0.82419663,
0.60867104,
-3.21915237
],
[
0.7437698,
2.05871649,
-4.9385736
],
[
2.63252797,
3.37876779,
-4.82342912
],
[
2.70075249,
4.88675377,
-7.03578881
],
[
0.74556302,
0.8110941,
-7.00842085
],
[
0.8375699,
2.09993437,
-8.84582288
],
[
2.66316098,
3.70522617,
-8.81800707
],
[
2.61755775,
4.96225435,
-10.86206209
],
[
0.82088733,
0.60403148,
-10.87279365
],
[
0.81968627,
2.23384556,
-12.64617124
],
[
2.71176682,
3.4898919,
-12.81115858
],
[
2.65134415,
4.83393512,
-14.48093599
]
] |
[
true,
true,
true
] |
Si16
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_744"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4667907541156210116317282
|
4667907541156210116317282909439013739399974378712519661957308238307938677739168453484148675901476444751606890178923110818946765068462480975386728214207917
| 2025-04-16T21:57:13
|
DS_yg0yzoiwoux8_0
| 1
|
VASP
|
DFT-PBE
| -938.0525
|
[
[
0.0116222,
0.0362993,
0.547083
],
[
-0.400808,
0.192711,
-0.298354
],
[
-0.272975,
-0.689966,
0.188214
],
[
-0.0314672,
-0.290592,
0.193269
],
[
0.167797,
-0.716477,
-0.17867
],
[
-0.237994,
-0.841895,
-0.21977
],
[
-0.670781,
-0.589074,
0.571834
],
[
0.141724,
-0.105299,
-1.19376
],
[
0.169279,
0.336189,
0.554456
],
[
-0.00756595,
-0.473069,
0.152615
],
[
0.2591,
-0.224397,
-0.189285
],
[
-0.387323,
0.333416,
0.235729
],
[
0.0593216,
-0.470529,
0.0837832
],
[
0.394386,
0.431558,
0.231155
],
[
0.0512309,
0.354374,
0.527526
],
[
-0.137043,
0.410438,
-1.07471
],
[
-1.18364,
-0.0583024,
-0.155692
],
[
0.193612,
-0.827248,
1.17869
],
[
-0.533054,
-0.670078,
-0.242854
],
[
-0.228778,
0.0858997,
0.32735
],
[
0.659523,
0.0304346,
-0.0815505
],
[
-0.128931,
-0.0992014,
0.00890033
],
[
0.224163,
0.707498,
-0.312257
],
[
0.66225,
0.131279,
-0.212983
],
[
0.102148,
-0.3649,
0.281062
],
[
0.12182,
-0.170108,
-0.379323
],
[
-0.995284,
0.670923,
-0.397689
],
[
0.0715085,
0.240789,
-0.487244
],
[
-0.414795,
0.952378,
0.0906598
],
[
0.390366,
-0.343211,
0.21681
],
[
0.294754,
0.459572,
0.513907
],
[
-0.427866,
-0.158464,
-0.443448
],
[
0.475993,
-0.0815037,
-0.034161
],
[
-0.0649319,
0.281329,
0.0764904
],
[
0.443733,
-0.0125745,
0.0875397
],
[
0.753666,
0.461486,
0.19521
],
[
0.186859,
-0.35431,
-0.0296951
],
[
-0.00781104,
-0.174825,
-0.12169
],
[
-0.38321,
-0.278098,
0.35849
],
[
-0.210106,
0.19773,
0.448355
],
[
0.105944,
-0.195628,
-0.186685
],
[
-0.373923,
0.356321,
0.354461
],
[
-0.00562897,
-0.554584,
-0.301067
],
[
-0.0597984,
0.122122,
0.486566
],
[
-0.00472737,
0.408812,
-0.458867
],
[
-0.0433215,
-0.0526148,
-0.559907
],
[
-0.923517,
0.444349,
-0.131508
],
[
-0.661041,
0.32483,
-0.340227
],
[
0.0375369,
0.297504,
-0.0931469
],
[
0.60215,
0.476628,
-0.188183
],
[
0.0499891,
0.250262,
0.108543
],
[
0.138726,
-0.00778701,
0.201455
],
[
-0.200077,
0.576624,
0.24834
],
[
-0.476044,
0.0654571,
-0.496089
],
[
-0.209048,
0.157197,
-0.331562
],
[
-0.178192,
-0.408907,
-0.535895
],
[
0.15724,
0.250097,
0.189008
],
[
-0.426502,
-0.0129851,
-0.589552
],
[
0.00862179,
-1.15443,
0.251803
],
[
0.447504,
0.308362,
-0.334101
],
[
-0.22461,
1.0385,
0.521755
],
[
-0.163015,
-0.269618,
0.392135
],
[
-0.181508,
0.492751,
0.0585414
],
[
0.297307,
0.558557,
-0.0141973
],
[
0.0267326,
0.68321,
0.0580699
],
[
-0.0754687,
-0.164842,
-0.383547
],
[
-0.432461,
-0.122043,
1.10961
],
[
0.350895,
-0.271418,
0.466772
],
[
-0.0416053,
-0.986898,
0.245698
],
[
-0.585242,
-0.431748,
0.212521
],
[
0.795017,
0.535941,
-0.286106
],
[
-0.885198,
-0.479936,
-0.181233
],
[
-0.64578,
-0.416812,
0.126647
],
[
-0.48907,
-0.559884,
-0.0223485
],
[
-0.786269,
-0.731363,
0.374284
],
[
0.159589,
-0.329815,
0.201548
],
[
0.613215,
0.0706727,
-0.230187
],
[
0.202254,
-0.196172,
0.437785
],
[
0.21677,
-0.781619,
-0.465306
],
[
0.139097,
-0.402082,
-0.201256
],
[
-0.257282,
0.0688416,
0.537542
],
[
-0.239884,
-0.0799378,
0.168758
],
[
-0.0657397,
-0.248443,
-0.342589
],
[
-0.0272696,
-0.0258011,
-0.115148
],
[
0.204354,
0.62048,
0.572917
],
[
0.0464912,
-1.07715,
0.0313123
],
[
0.637212,
0.0138052,
-0.21751
],
[
0.392455,
0.120609,
-0.0523089
],
[
0.639678,
0.794541,
-0.00495155
],
[
-0.639372,
0.376243,
-0.113257
],
[
0.33466,
-0.131831,
0.921445
],
[
-0.100275,
0.349835,
-0.457177
],
[
0.0596933,
0.243065,
-0.501151
],
[
0.556623,
0.315598,
-0.534318
],
[
0.42584,
-0.138908,
0.441162
],
[
-0.3035,
0.402236,
0.0279885
],
[
0.803056,
0.136473,
-0.323631
],
[
0.184128,
-0.456222,
0.0288967
],
[
0.360072,
-0.054805,
0.18551
],
[
0.309231,
0.32884,
0.0836969
],
[
0.554492,
-0.579315,
0.4986
],
[
0.703426,
-0.403227,
0.48859
],
[
-0.2603,
0.0462924,
-0.425282
],
[
-0.491233,
-0.0202391,
-0.139469
],
[
0.335078,
0.324303,
-0.0766237
],
[
0.253174,
0.854175,
-0.651394
],
[
0.240293,
0.184276,
0.162464
],
[
-0.0391042,
-0.353926,
1.01726
],
[
-0.672842,
0.161707,
0.198579
],
[
-0.227503,
-0.108013,
-0.277285
],
[
-0.327526,
0.282341,
-0.202839
],
[
-0.377624,
-0.345929,
-0.420805
],
[
0.716412,
-0.427668,
0.355088
],
[
-0.545863,
-0.536601,
0.332086
],
[
-0.119957,
-0.00906965,
-0.814848
],
[
0.871705,
-0.290191,
-0.57382
],
[
0.190545,
-0.331452,
0.342148
],
[
-0.00537347,
-0.515293,
-0.525078
],
[
0.612809,
-0.042352,
0.0261123
],
[
0.177638,
0.277894,
0.243862
],
[
0.177457,
0.063006,
-0.0901923
],
[
0.317231,
0.425988,
0.226623
],
[
0.567637,
-0.101165,
-0.14505
],
[
0.0809597,
-0.538668,
0.468678
],
[
-0.661555,
0.120992,
0.472124
],
[
-0.14987,
-0.326206,
0.349925
],
[
0.267286,
0.0803453,
-0.401071
],
[
0.300965,
-0.663257,
-0.360676
],
[
0.203859,
0.267721,
0.720845
],
[
0.348242,
0.154472,
0.268346
],
[
-0.291078,
0.232024,
-0.288742
],
[
0.10646,
0.204614,
-0.0369854
],
[
0.0050919,
0.120348,
-0.925299
],
[
0.143145,
0.158742,
0.452793
],
[
0.20634,
-0.184787,
-0.281892
],
[
0.066897,
-0.0206495,
-0.302744
],
[
-0.475629,
-0.265379,
-0.0126122
],
[
-0.538331,
0.20045,
0.426189
],
[
0.0215471,
-0.105236,
0.810901
],
[
0.312665,
0.0472212,
-0.0692098
],
[
-0.447885,
-0.125827,
0.209124
],
[
0.45953,
-0.651759,
0.312494
],
[
0.00458631,
-0.412568,
-0.170724
],
[
-0.131639,
0.105632,
0.351524
],
[
0.0756807,
-0.622974,
-0.0708915
],
[
0.0379864,
-0.11253,
0.475645
],
[
-0.34527,
-0.0145334,
-0.668318
],
[
0.257442,
0.0291455,
0.168537
],
[
-0.0471672,
0.57133,
-0.542701
],
[
-0.240995,
1.07027,
-0.351513
],
[
-0.0649944,
0.799215,
0.485041
],
[
0.563077,
0.270303,
0.0314501
],
[
-0.161505,
0.0586822,
-0.562347
],
[
0.0336787,
0.812261,
-0.331232
],
[
-0.0321168,
0.0108362,
0.190668
],
[
-0.0986069,
0.615876,
-0.0677914
],
[
-0.201822,
-0.765376,
-0.214761
],
[
-0.00502455,
0.709245,
0.692184
],
[
-0.143811,
-0.333205,
0.221567
],
[
0.091653,
-0.122,
-0.143617
],
[
0.00229548,
0.205052,
-0.203257
],
[
0.496695,
0.0404073,
-0.354891
],
[
-0.0236582,
0.0864341,
0.279323
],
[
-0.220913,
0.938409,
0.326469
],
[
0.0308706,
0.131068,
-0.498148
],
[
0.274041,
-0.714938,
0.0391023
],
[
0.162875,
-0.0674387,
0.0440149
],
[
0.381161,
-0.0429875,
-1.14831
],
[
-0.00761572,
0.621976,
0.590532
],
[
-0.0315995,
1.08012,
-0.528786
],
[
-0.943434,
0.274659,
0.216958
],
[
0.130623,
-0.366861,
-0.168328
],
[
0.410215,
0.0997371,
0.0626135
],
[
0.242781,
-0.036456,
0.200954
],
[
0.435315,
-0.258182,
-0.10847
],
[
0.301125,
-0.0858975,
0.159904
],
[
0.438952,
0.0837105,
-0.00756689
],
[
0.405825,
0.16102,
0.162246
],
[
-0.245678,
-0.132121,
0.223498
],
[
0.170143,
-0.0575772,
1.04255
],
[
-0.316443,
0.0213646,
-0.118471
],
[
1.36737,
0.023112,
0.0192305
],
[
-0.354498,
0.0969379,
-0.360451
],
[
0.264419,
-0.418655,
0.123799
],
[
-0.00595841,
-0.404306,
0.227881
],
[
-0.351403,
-0.167666,
0.6837
],
[
0.618288,
-0.350834,
-0.102397
],
[
-0.288961,
-0.159844,
-0.502848
],
[
-0.0400082,
-0.399975,
-0.263069
],
[
0.0906794,
0.191584,
0.224296
],
[
0.0196731,
-0.681923,
0.123241
],
[
-0.27524,
0.690792,
-0.190637
],
[
0.0475617,
-0.286377,
0.319369
],
[
0.0428142,
0.383465,
-0.486017
],
[
0.0180061,
-1.07975,
-0.338234
],
[
0.391695,
-0.136777,
0.0171591
],
[
-0.767609,
-0.173597,
0.412936
],
[
0.00684331,
0.0364399,
0.0123986
],
[
-0.0191961,
-0.052702,
-0.405699
],
[
-0.357861,
-0.00914503,
-0.621495
],
[
0.585911,
-0.0179156,
0.256968
],
[
0.512019,
-0.402004,
-0.358231
],
[
0.339262,
-0.0406347,
0.485497
],
[
-0.0298512,
-0.12753,
-0.0464391
],
[
0.247745,
-0.0193974,
-0.146546
],
[
-0.175465,
0.0660214,
-0.24647
],
[
-0.404206,
0.616708,
-0.0485983
],
[
0.0891214,
0.179618,
-0.330588
],
[
0.215957,
0.226223,
-0.190403
],
[
0.291888,
1.13429,
0.320906
],
[
0.250513,
-0.172834,
-0.516842
],
[
-0.0750605,
0.106842,
-0.510852
],
[
0.310148,
0.144811,
0.127554
],
[
0.0306721,
0.118079,
0.409458
],
[
-0.990084,
-0.469614,
-0.243155
],
[
0.192595,
-0.832414,
-0.39131
],
[
0.133048,
0.584985,
-0.70555
],
[
-0.00748252,
0.227026,
-0.203536
],
[
-0.481769,
-0.748618,
-0.0564866
],
[
-0.86137,
0.160324,
0.0620513
],
[
-0.00956183,
0.457515,
-0.277474
],
[
0.272724,
-0.0276205,
0.00446571
],
[
-1.23564,
0.194922,
0.15914
],
[
-0.534997,
-0.0554194,
0.204745
],
[
0.343483,
0.58876,
0.221647
],
[
-0.657082,
0.990239,
0.129387
],
[
0.0394863,
-0.564878,
0.092533
],
[
0.335794,
-0.828604,
-0.202048
],
[
-0.0734951,
-0.667818,
0.183333
],
[
-0.0405714,
0.828455,
0.244386
],
[
-0.0385891,
0.118787,
-0.546359
],
[
-0.357498,
-0.0790273,
-0.307641
],
[
-0.312839,
-0.100247,
-0.260017
],
[
-0.084567,
0.349784,
0.578279
],
[
0.153762,
-0.482855,
-0.0844025
],
[
0.219939,
-0.774372,
0.0169796
],
[
0.25132,
1.01633,
0.807604
],
[
0.0268508,
-0.579948,
0.653344
],
[
-0.106362,
-0.0639102,
0.0549378
],
[
-0.0388363,
0.480571,
-0.0807218
],
[
0.303779,
0.0240755,
-0.705153
],
[
-0.475396,
0.0791798,
0.0243877
],
[
-0.384482,
0.165573,
-0.0172872
],
[
0.0175865,
0.00372205,
-0.331717
],
[
-0.0511929,
-0.0328467,
0.235919
],
[
-0.0331703,
0.0956658,
0.107083
],
[
-0.179657,
-0.0961732,
0.278122
],
[
-0.552253,
0.171643,
-0.105438
],
[
-0.0730279,
0.0526795,
0.312003
],
[
-0.306862,
0.22458,
-0.0839481
]
] |
[
[
-0.00206353,
0.0130894,
-0.00435235
],
[
0.0130894,
-0.00226896,
-0.00103844
],
[
-0.00435235,
-0.00103844,
0.0150131
]
] | true
| null | null | null | null | null | 1.452975
| 0.638922
| null |
CO_9599592402918178807905687
|
9599592402918178807905687996674012941734832434943480319901513447110197080487375729022906032848817509895740023125279964976873394065031337419688583914084286
|
9486168295885287543391841031981049974187128130916938913796577686606999127604235539357981076347569289953012144032603678644952868140361156693516838470932925
|
[
[
0,
16.42598265,
16.42598265
],
[
16.42598265,
0,
16.42598265
],
[
16.42598265,
16.42598265,
0
]
] |
[
[
3.01158155,
3.0718332,
3.01201782
],
[
3.35109248,
6.37277436,
6.77699529
],
[
3.52767048,
9.83775294,
9.79259775
],
[
3.2674568,
13.2020892,
13.29399225
],
[
3.14639468,
16.43986113,
16.64385245
],
[
6.59475033,
3.64776954,
6.68924047
],
[
6.80249647,
6.6465973,
9.47480985
],
[
6.61565223,
9.88264992,
13.1578335
],
[
6.4754448,
13.0897092,
16.19143489
],
[
6.54481419,
16.49403205,
19.65809123
],
[
9.93103511,
3.34283793,
9.87862506
],
[
10.16692109,
6.70196945,
13.15827486
],
[
9.83902842,
9.90662183,
16.20381976
],
[
9.59748599,
13.06989799,
19.45993458
],
[
9.74826206,
16.39856374,
22.83130559
],
[
13.22324406,
3.19588912,
13.76965602
],
[
13.53224685,
6.78233489,
16.51581799
],
[
13.08784731,
10.16359155,
19.5002901
],
[
13.44867852,
12.99333845,
23.09748847
],
[
13.27805641,
16.32906623,
26.21468088
],
[
16.1174613,
3.41858454,
16.5213997
],
[
16.22190033,
6.74875624,
19.98915149
],
[
16.2550818,
9.61201428,
22.85370587
],
[
16.12065648,
12.91531142,
26.25246819
],
[
16.30078217,
16.38644087,
29.35855252
],
[
6.35614256,
6.51939186,
3.23581346
],
[
6.62980173,
9.89087851,
6.59796358
],
[
6.5404572,
13.02305437,
9.86990615
],
[
6.76640316,
16.19453218,
12.95369352
],
[
6.27533313,
19.68718394,
16.18719272
],
[
9.84169206,
6.36460556,
6.41688305
],
[
10.00958153,
9.86143297,
9.83693329
],
[
9.72545786,
13.27404552,
13.08540543
],
[
9.83927021,
16.28426404,
16.32475622
],
[
9.46639761,
19.58983059,
19.68569197
],
[
12.93504034,
6.5100279,
9.7440028
],
[
13.17273531,
10.02244045,
13.2325341
],
[
13.23692263,
13.35016976,
16.47590236
],
[
13.26085266,
16.4223346,
19.77290671
],
[
13.25715895,
19.63318303,
22.82560594
],
[
16.44417985,
6.35568559,
13.39102808
],
[
16.65445657,
9.81794666,
16.25100438
],
[
16.58532782,
13.17232549,
19.73185243
],
[
16.56401495,
16.25657607,
22.92231654
],
[
16.57848936,
19.55849869,
26.54574245
],
[
19.71256192,
6.59704816,
16.78323792
],
[
19.95920248,
9.57342275,
19.92999446
],
[
19.97296861,
12.95677569,
23.20062656
],
[
19.79363219,
16.25402232,
26.3658988
],
[
19.86023791,
19.4994982,
29.53082987
],
[
9.87267984,
9.73564723,
3.08957507
],
[
9.86525332,
13.18927316,
6.54218718
],
[
10.05462059,
16.18899826,
9.69139432
],
[
10.09764123,
19.7981789,
13.27797248
],
[
9.75285246,
22.93727371,
16.49543318
],
[
13.24204163,
9.89744464,
6.86797355
],
[
13.15350065,
13.13691025,
9.76914539
],
[
13.2132247,
16.44816857,
13.5350212
],
[
12.93230837,
19.87238164,
16.28360158
],
[
12.88899913,
22.84218715,
19.63390824
],
[
16.56708316,
9.57840327,
9.70647665
],
[
16.43356111,
13.21669929,
13.04690637
],
[
16.49570355,
16.23403272,
16.40846631
],
[
16.18387106,
19.43609029,
19.81551423
],
[
16.50418133,
23.05301989,
23.06425477
],
[
19.72148156,
9.73618764,
13.47096529
],
[
20.04193424,
13.19089144,
16.26331286
],
[
19.66828519,
16.38319609,
19.64110692
],
[
19.75427554,
20.1039034,
22.96440073
],
[
19.78533099,
23.22115674,
26.33678555
],
[
22.77224433,
9.4708047,
16.41012057
],
[
23.31552877,
13.24951726,
19.71429798
],
[
23.17012663,
16.67676634,
22.91099559
],
[
23.39139267,
19.82306476,
25.9397367
],
[
23.39373288,
23.11302926,
29.2135855
],
[
13.13317875,
13.24570511,
3.13333389
],
[
12.94811115,
16.4198464,
6.84103708
],
[
13.23985467,
19.89927114,
9.87897904
],
[
13.22069113,
23.08686727,
13.26973961
],
[
12.96730491,
26.0625155,
16.47753461
],
[
16.54673268,
13.25793771,
6.42893496
],
[
16.53814698,
16.44403021,
9.81456718
],
[
16.60763086,
19.74160979,
13.31101186
],
[
16.29211336,
22.90318405,
16.55815235
],
[
16.39740752,
26.0099535,
19.47594318
],
[
19.5135751,
13.53769092,
9.96512954
],
[
19.42635297,
16.41415644,
13.21938165
],
[
19.50911545,
19.63914484,
16.41168416
],
[
19.6846453,
22.68778882,
19.61025581
],
[
19.89715531,
26.25388657,
22.97576981
],
[
22.84781945,
13.25445556,
13.04359161
],
[
23.1176241,
16.22338392,
16.58419443
],
[
23.0626713,
19.73107022,
19.71460778
],
[
22.96687448,
23.05463325,
22.95934333
],
[
22.61046285,
26.35528219,
25.99025629
],
[
26.48719828,
12.95306375,
16.21615879
],
[
26.26519241,
16.5073936,
19.69297098
],
[
26.10129002,
20.03472324,
22.98304241
],
[
26.17880866,
23.00023516,
26.2100246
],
[
26.14097601,
26.23179182,
29.33856243
],
[
16.11561798,
16.64838783,
2.96170421
],
[
15.92815284,
19.94186289,
6.54072889
],
[
16.64952401,
22.9815074,
10.13648901
],
[
16.61958684,
26.19131804,
13.09793566
],
[
16.43496438,
29.50332637,
16.45199188
],
[
19.53158603,
16.24128808,
6.80383338
],
[
19.71854558,
19.67134683,
9.61571538
],
[
19.95448264,
23.22890783,
12.93292829
],
[
19.85522683,
26.22099584,
16.27445263
],
[
19.69023227,
29.43503847,
19.9676617
],
[
23.26019177,
16.44139778,
10.05750992
],
[
23.11446341,
20.02218167,
13.31703346
],
[
22.70486035,
23.11204124,
16.16152581
],
[
23.14197644,
26.55193488,
19.36266549
],
[
23.02720087,
29.79920792,
23.29236025
],
[
25.89764578,
16.72685918,
13.24550751
],
[
26.25986629,
20.0313656,
16.33064625
],
[
26.20037647,
23.25967501,
19.83313799
],
[
26.03595534,
26.45883159,
22.81803142
],
[
26.06380461,
29.47685918,
26.06932571
],
[
29.51026881,
16.27736397,
16.46832473
],
[
29.38840444,
19.77281111,
20.02539788
],
[
29.27409324,
23.17443928,
23.14539584
],
[
29.31891449,
26.29963392,
26.00785788
],
[
29.73229783,
29.42133969,
29.47301731
],
[
16.35795165,
0.35911929,
16.16085103
],
[
32.61897226,
19.71824367,
19.9226003
],
[
16.38700084,
23.10044647,
7.02120185
],
[
16.09665878,
9.7538418,
25.84126293
],
[
32.78008389,
29.34688482,
29.34131707
],
[
19.8412434,
32.62978187,
19.97544959
],
[
3.21023607,
3.18357045,
6.35309012
],
[
19.8281284,
22.8659741,
10.02249909
],
[
3.32385196,
9.9291936,
12.95208607
],
[
19.61394837,
29.51461923,
16.76928519
],
[
22.92319237,
16.73762247,
7.00189229
],
[
6.87377866,
3.37418708,
9.84903086
],
[
7.0270449,
6.6747608,
12.72944371
],
[
6.46608002,
9.87717037,
16.05028413
],
[
22.77518737,
29.65551819,
19.8487867
],
[
10.15010171,
16.40085336,
26.05554152
],
[
9.77441731,
3.63026487,
13.0839123
],
[
10.20141336,
6.81700143,
16.64635741
],
[
9.82705388,
9.94663635,
19.39472113
],
[
9.75119804,
13.36787385,
22.92169859
],
[
13.05183187,
0.17362888,
12.97797901
],
[
29.60019647,
19.32623496,
16.96772453
],
[
29.41028451,
22.99599939,
19.58790087
],
[
29.32729946,
26.17855817,
22.9741116
],
[
29.4402961,
29.19584068,
26.46259051
],
[
3.14441288,
19.37466155,
16.23347309
],
[
2.8899207,
6.23857852,
3.49843584
],
[
3.23380472,
9.61490509,
6.74663433
],
[
3.17406638,
12.76240671,
10.21053257
],
[
3.46704251,
16.26915098,
13.04604154
],
[
6.33787424,
19.52858878,
19.57810999
],
[
6.75196998,
6.86483865,
6.29101781
],
[
6.69271719,
9.65471296,
9.61219677
],
[
6.56472117,
13.14835636,
12.96913772
],
[
6.56203798,
16.38936634,
16.47650667
],
[
9.97876853,
19.66450984,
22.98464789
],
[
9.79169268,
6.61285669,
10.00364453
],
[
9.89870714,
10.02747436,
12.89831759
],
[
9.80380914,
12.90976108,
16.18289585
],
[
9.95722897,
16.35190656,
19.72991975
],
[
13.13587672,
3.5904859,
10.18199358
],
[
13.23256301,
6.53009602,
13.04823573
],
[
12.96293494,
9.93648,
16.60483286
],
[
12.83254878,
13.14664395,
19.48813848
],
[
13.30750639,
15.85970215,
23.2062638
],
[
16.85818278,
19.40463634,
29.62371782
],
[
16.60885656,
6.80243766,
16.862774
],
[
16.20153047,
9.92014781,
19.47076439
],
[
16.52038179,
13.11153457,
22.85555034
],
[
16.37457327,
16.49141145,
26.21530211
],
[
22.70543115,
22.80285644,
32.48526197
],
[
6.49876165,
9.5975581,
3.14654744
],
[
22.987984,
13.23001222,
22.89756275
],
[
6.90335742,
16.24472669,
9.63338382
],
[
23.11139898,
19.64750435,
28.86992389
],
[
9.78875145,
6.48351308,
3.34307594
],
[
9.48489573,
9.97400746,
6.18627228
],
[
9.97981897,
13.07126512,
10.00705292
],
[
9.84262965,
16.6982604,
13.07783371
],
[
9.55623772,
19.848095,
16.44313088
],
[
13.37840389,
22.85380804,
22.56898363
],
[
12.98703104,
10.06612108,
10.10538148
],
[
13.27188599,
13.22964346,
13.42814013
],
[
13.08070415,
16.76480534,
16.73490709
],
[
13.03772293,
19.55112785,
19.6706847
],
[
16.29829872,
6.65601924,
9.85221668
],
[
16.50446008,
9.32351259,
13.19751522
],
[
16.47908785,
13.21778899,
16.27678266
],
[
16.5460239,
16.29441579,
19.86654056
],
[
16.4962126,
20.14803903,
23.29680299
],
[
19.49191432,
6.55273004,
13.15795866
],
[
19.87399056,
10.03224134,
16.64767248
],
[
19.77380833,
13.00743736,
19.96316443
],
[
19.81104833,
16.35904086,
23.27674999
],
[
20.02716302,
19.72539653,
26.41181993
],
[
25.85107122,
9.91983654,
16.11500693
],
[
9.89138509,
13.29012655,
3.49551678
],
[
26.25598499,
16.65044978,
22.78030012
],
[
10.14428248,
19.84010409,
10.00258439
],
[
9.96486525,
23.06052377,
13.34654898
],
[
13.18355987,
9.7525696,
3.56816759
],
[
13.3756504,
12.92690488,
6.45179007
],
[
13.17959316,
16.3633374,
10.19701826
],
[
13.24893397,
19.53986094,
13.18899047
],
[
12.93294898,
22.73092855,
16.35093184
],
[
16.35057573,
10.09096752,
6.70905398
],
[
16.34951247,
12.97467016,
10.04821479
],
[
16.34616239,
16.37889527,
13.15024798
],
[
16.39257696,
19.67489583,
16.54346637
],
[
16.75322568,
22.97252272,
19.7792
],
[
19.58410614,
10.51331534,
10.37118591
],
[
19.62447052,
12.92970206,
13.39923434
],
[
19.6943069,
16.41036483,
16.52875723
],
[
19.95848385,
19.66792004,
19.67947506
],
[
20.04223615,
23.13880081,
23.10833833
],
[
22.97224003,
26.09181666,
29.41006095
],
[
23.18949714,
13.09152049,
16.39205084
],
[
23.36940271,
16.33060091,
19.65113285
],
[
23.03406086,
19.86993581,
22.73972581
],
[
22.7987258,
22.83379544,
26.05903878
],
[
13.4444623,
28.92954823,
16.3143612
],
[
13.11896683,
16.60126234,
3.544549
],
[
29.19056695,
20.18171476,
23.30513655
],
[
29.37681131,
23.24732284,
26.36237493
],
[
13.37326305,
26.00876952,
13.13468157
],
[
16.28017495,
13.25444883,
3.38358192
],
[
16.26875709,
16.75893124,
6.75298708
],
[
16.61884882,
19.71898333,
10.13693809
],
[
16.58449075,
22.84816538,
13.19796365
],
[
16.31871146,
26.42382026,
16.35384893
],
[
19.69598958,
13.25288902,
6.73606421
],
[
19.75851771,
16.40912434,
9.83787367
],
[
19.85099731,
20.08028037,
12.71492741
],
[
19.60891249,
22.93144594,
16.30516626
],
[
19.72344512,
25.84900696,
19.81015837
],
[
22.76670269,
13.03699806,
10.0950267
],
[
22.87542479,
16.42474052,
13.29173318
],
[
23.20962127,
19.65968717,
16.46534916
],
[
22.98411667,
23.10124115,
19.5759214
],
[
22.92811228,
26.63123903,
22.55278712
],
[
26.26685062,
29.51980393,
29.47734112
],
[
26.42804568,
16.66193417,
16.20136144
],
[
26.38093268,
19.75462196,
19.74987058
],
[
26.15166309,
23.25535662,
22.95616359
],
[
25.97008962,
26.19708783,
26.0741377
]
] |
[
true,
true,
true
] |
Pb125Te125
|
PbTe
|
AB
|
[
"Pb",
"Te"
] |
[
0.5,
0.5
] |
[
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 250
| 2
| 0
|
[
0,
0,
0
] |
[
"PbTe_Fan_2021_207"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4662946713768949234563743
|
4662946713768949234563743623690949183858851055913456652370268606614609260057821923099341859353608153595275708125478192213024685493902795720062564156479023
| 2025-04-16T18:52:09
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -396.05472
|
[
[
-0.344809,
-0.373912,
-0.244855
],
[
0.581643,
-0.373193,
-0.79142
],
[
0.202043,
-0.322129,
0.263933
],
[
2.17113,
0.940447,
-0.238225
],
[
-0.171223,
0.698062,
-0.101701
],
[
-0.352427,
-0.626024,
0.0706564
],
[
-1.15508,
-0.4107,
0.951964
],
[
-2.07703,
-1.63646,
1.70558
],
[
0.170655,
1.22817,
-0.244162
],
[
-0.0446555,
-0.90348,
-0.223966
],
[
0.974169,
0.568798,
0.117401
],
[
0.556398,
-0.127788,
-1.21617
],
[
-0.861157,
0.0728066,
0.446558
],
[
0.518692,
-0.859219,
0.641575
],
[
0.151703,
-0.560473,
-0.220298
],
[
-0.353488,
0.541445,
0.587159
],
[
0.863591,
-0.54118,
-1.03137
],
[
-0.753534,
-0.491499,
0.00657177
],
[
-0.433814,
0.391039,
-0.837382
],
[
-0.820039,
0.169498,
-0.27991
],
[
0.72761,
0.285762,
0.86959
],
[
-0.162372,
-0.467334,
1.27616
],
[
-0.415801,
-0.401198,
0.0027225
],
[
1.86629,
0.557397,
1.03182
],
[
-1.23996,
0.733948,
0.950213
],
[
-0.6146,
0.161313,
-0.4721
],
[
0.81911,
-0.428033,
0.994043
],
[
0.202567,
0.042338,
-0.67611
],
[
0.933558,
-0.0928948,
-1.66252
],
[
1.35286,
-0.249175,
0.43147
],
[
-0.55475,
-0.341102,
0.301805
],
[
-0.518439,
0.511996,
-0.825075
],
[
-1.40696,
-0.617582,
-0.845283
],
[
0.457433,
-0.159901,
0.827505
],
[
1.26329,
-0.72097,
-0.0668173
],
[
1.14256,
-0.300593,
-0.488772
],
[
1.96275,
-0.0729326,
0.0360423
],
[
-0.890212,
-0.484326,
-0.668483
],
[
-1.27958,
-0.189909,
1.59357
],
[
0.137659,
0.533895,
-0.189255
],
[
-0.587203,
0.0151837,
0.46673
],
[
1.10097,
0.86676,
0.533143
],
[
-0.743848,
-0.361164,
-0.398872
],
[
0.235786,
0.0183501,
0.917363
],
[
0.552537,
-0.292262,
0.391685
],
[
0.336494,
-0.0659481,
-0.963212
],
[
1.50859,
1.64805,
-3.14397
],
[
-0.212678,
0.882,
0.307179
],
[
0.769506,
-0.494543,
-0.100935
],
[
1.40648,
-0.21742,
-0.137982
],
[
-1.5165,
-0.538753,
-0.879481
],
[
-0.298155,
-0.655105,
0.66844
],
[
0.776649,
0.410005,
2.27263
],
[
0.50731,
0.196661,
-0.0850351
],
[
-0.689762,
-0.131699,
-0.315706
],
[
-1.65065,
0.388844,
1.18476
],
[
0.0315829,
0.741393,
0.68706
],
[
0.627409,
-0.804633,
-0.0556693
],
[
-1.20989,
-0.421453,
-0.317158
],
[
1.62306,
0.347924,
0.620067
],
[
0.544354,
-0.455586,
-1.20395
],
[
-1.11615,
0.875604,
0.813294
],
[
-0.91769,
0.139242,
-0.561172
],
[
-0.794034,
0.52084,
0.341624
],
[
0.211993,
0.358981,
0.639468
],
[
-0.325812,
0.00940162,
-0.67805
],
[
0.643435,
2.10707,
-0.655713
],
[
0.832589,
-0.504206,
-0.384967
],
[
-0.157648,
-0.544089,
-0.393178
],
[
-0.257023,
-0.255294,
-0.237133
],
[
0.310728,
-0.0297736,
-0.606973
],
[
-1.1396,
-1.3505,
0.0181618
],
[
1.016,
0.12507,
0.407135
],
[
-0.5915,
0.237141,
0.257561
],
[
-0.813843,
0.772672,
0.992756
],
[
0.506599,
-0.306758,
0.50325
],
[
0.554686,
-0.752987,
0.0937119
],
[
0.685654,
0.0637589,
0.369403
],
[
0.962547,
1.21762,
-0.39529
],
[
0.735482,
-0.130972,
0.284036
],
[
-1.46857,
0.853934,
-0.330052
],
[
-1.67448,
-0.0416508,
-1.17931
],
[
-0.446425,
-0.214321,
1.31384
],
[
-2.00617,
-0.57734,
0.550674
],
[
-1.28863,
-0.361154,
-2.44876
],
[
0.127621,
0.488288,
-0.695146
],
[
-0.259494,
-0.411622,
1.42479
],
[
-0.309463,
0.0706365,
-0.115881
],
[
-0.249097,
0.634068,
0.0997908
],
[
1.12202,
0.457045,
0.413493
],
[
-0.271521,
0.38141,
-0.39166
],
[
1.1106,
-0.0744533,
-0.538752
],
[
1.23789,
-0.851337,
-0.413029
],
[
-1.49825,
0.0299357,
-1.00679
],
[
-0.291475,
0.200079,
-0.471022
],
[
0.101224,
0.102148,
0.750345
]
] |
[
[
-0.0570262,
0.0769105,
0.0637759
],
[
0.0769105,
-0.0473946,
0.0309742
],
[
0.0637759,
0.0309742,
-0.0149722
]
] | true
| null | null | null | null | null | 3.857001
| 1.244179
| null |
CO_6763135340054626849643602
|
6763135340054626849643602422447575506163159892786744464750190548877218316873498348248802280267065455037896714418836922097284155304282164635359525515545915
|
4435090096141683878610503776033836741348195976766773332082879013508174337892738422556774265322335426170084044043323957775534646153979422499763678861428841
|
[
[
13.3252,
0,
0
],
[
0,
15,
0
],
[
0,
0,
15.3866
]
] |
[
[
1.02098,
3.12936,
2.06458
],
[
-2.57898,
3.14113,
-0.157467
],
[
-1.28071,
2.33715,
1.61843
],
[
-1.91609,
-0.316155,
2.02059
],
[
1.89714,
1.9751,
0.145742
],
[
1.98031,
-0.3285,
-0.0300809
],
[
-0.326255,
-0.93426,
0.0485295
],
[
0.876573,
-4.80843,
0.0750253
],
[
3.13913,
-1.18992,
1.84004
],
[
-2.33593,
-4.741,
1.75846
],
[
1.57796,
-4.60002,
2.21828
],
[
-0.987852,
-3.29242,
0.536948
],
[
1.05039,
1.86427,
5.85453
],
[
-2.55098,
2.19215,
3.54233
],
[
-1.28872,
1.80184,
5.64896
],
[
-1.16315,
-0.64236,
5.47851
],
[
2.16128,
2.0347,
3.90972
],
[
1.91901,
-0.369825,
3.63991
],
[
-0.32864,
-1.49405,
3.53647
],
[
0.741922,
-4.96921,
4.2946
],
[
3.02004,
-1.0941,
5.57729
],
[
-2.54841,
-3.39836,
5.46272
],
[
1.64646,
-3.8958,
6.19546
],
[
-1.34623,
-3.85065,
3.56518
],
[
0.445302,
1.89345,
9.7101
],
[
-2.14884,
1.6353,
7.91286
],
[
-1.62277,
3.52476,
9.18758
],
[
-1.43361,
0.28815,
10.0672
],
[
1.84398,
1.53331,
8.01492
],
[
1.79585,
-0.77049,
7.67787
],
[
0.14266,
-2.07283,
6.8267
],
[
0.778153,
-5.21349,
8.14592
],
[
3.28891,
-1.22724,
9.67215
],
[
-2.54789,
-3.69947,
9.54652
],
[
1.62216,
-3.5792,
9.58666
],
[
-1.35681,
-3.84569,
7.57546
],
[
0.604032,
2.05623,
13.51
],
[
-2.41656,
2.22147,
11.1064
],
[
-1.56722,
2.03985,
13.2087
],
[
-1.73036,
-0.432015,
13.6079
],
[
1.84796,
1.40622,
11.5573
],
[
1.69838,
-1.095,
11.4412
],
[
-0.568321,
-1.26486,
11.7399
],
[
0.883742,
-3.52652,
11.7774
],
[
3.07777,
-1.05708,
13.3796
],
[
-2.48016,
-3.31781,
13.9365
],
[
1.90751,
-3.62709,
14.0704
],
[
-1.43317,
-3.68349,
11.7207
],
[
7.58534,
3.53967,
1.90993
],
[
4.18793,
2.31221,
-0.140634
],
[
5.77379,
2.16219,
1.91808
],
[
5.40631,
-0.21099,
1.82487
],
[
8.5934,
2.2866,
0.040113
],
[
8.19986,
-0.29163,
-0.0793951
],
[
6.14615,
-1.2732,
-0.0851189
],
[
7.8436,
-4.07577,
0.0719633
],
[
9.35393,
-1.27234,
1.67405
],
[
3.61135,
-3.39017,
2.06449
],
[
9.06925,
-3.51486,
2.00788
],
[
5.27292,
-3.58533,
0.292716
],
[
7.63906,
2.00787,
5.88068
],
[
4.70909,
1.70616,
3.96971
],
[
5.53031,
2.7035,
6.04504
],
[
5.35979,
-0.183315,
5.52288
],
[
8.43284,
1.91682,
3.55921
],
[
8.57575,
-0.44529,
3.80652
],
[
6.33753,
-1.45642,
3.79282
],
[
7.31856,
-3.67104,
3.73751
],
[
9.8251,
-1.1326,
5.71237
],
[
3.89607,
-3.24879,
5.91827
],
[
8.53666,
-3.59574,
5.66055
],
[
5.05943,
-3.30472,
3.89382
],
[
7.33324,
1.44279,
9.60228
],
[
4.2938,
1.39653,
7.56418
],
[
5.32928,
2.43268,
9.37185
],
[
5.24494,
-0.015765,
9.61034
],
[
8.76393,
1.59011,
7.8084
],
[
8.51927,
-0.899265,
7.72737
],
[
6.05469,
-1.16004,
7.69674
],
[
7.57728,
-3.59325,
7.66093
],
[
10.2728,
-1.45553,
9.5744
],
[
4.1911,
-3.446,
9.78363
],
[
8.52415,
-4.07438,
9.63707
],
[
5.38972,
-3.31358,
7.7222
],
[
7.62857,
1.70002,
13.5919
],
[
4.22039,
1.46427,
11.4705
],
[
5.45339,
2.66175,
13.0387
],
[
5.31028,
0.02553,
13.369
],
[
8.74136,
1.11881,
11.473
],
[
8.48258,
-1.27268,
11.2242
],
[
6.20907,
-1.21452,
11.5329
],
[
7.3354,
-4.74618,
11.6426
],
[
9.27706,
-1.25664,
13.4994
],
[
4.23719,
-3.3036,
13.7244
],
[
8.69983,
-3.95847,
13.4084
],
[
5.44197,
-3.4214,
11.6817
]
] |
[
true,
true,
true
] |
Si96
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 96
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_2250"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4670152749193462047536178
|
4670152749193462047536178587210830895226138698628799334226070119134598149761603560832241338424470004794772656687813991888099213012109367484441668168895820
| 2025-04-16T17:10:24
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -407.50656
|
[
[
-0.143834,
0.240865,
-0.0965578
],
[
-0.143333,
-0.256871,
-0.291801
],
[
-0.00210008,
0.118003,
0.114234
],
[
-0.378363,
-0.262343,
-0.150085
],
[
0.115275,
0.253942,
0.0275351
],
[
-0.516938,
-0.158902,
-0.39383
],
[
0.319181,
0.276459,
0.0189503
],
[
0.441784,
-0.59758,
-0.322689
],
[
-0.15796,
-0.418598,
0.218039
],
[
-0.281052,
-0.0645156,
-0.0705531
],
[
-0.00132138,
0.0273621,
-0.0494824
],
[
-0.1884,
0.199531,
-0.0212363
],
[
0.324118,
0.417451,
0.0683428
],
[
-0.213706,
-0.541063,
0.0999404
],
[
-0.662029,
0.206002,
-0.283173
],
[
-0.125601,
-0.672583,
-0.0490932
],
[
-0.598005,
0.0628957,
0.13935
],
[
0.00428928,
0.391011,
0.333481
],
[
0.164349,
-0.503876,
0.00124198
],
[
0.100763,
-0.0506878,
0.00754122
],
[
0.263175,
0.50609,
-0.307915
],
[
-0.220545,
-0.333478,
-0.0817749
],
[
0.262007,
0.238861,
-0.0220019
],
[
0.397862,
0.324992,
-0.0371333
],
[
-0.259152,
-0.00643829,
-0.36999
],
[
0.0789678,
-0.302841,
0.14425
],
[
0.0993777,
-0.0439551,
-0.469145
],
[
-0.472035,
-0.459717,
-0.079635
],
[
-0.0453867,
0.0384991,
-0.209162
],
[
-0.243669,
0.200729,
0.164151
],
[
0.374908,
-0.00717154,
-0.194614
],
[
0.288916,
-0.499353,
0.0678964
],
[
0.151418,
0.304782,
-0.0900285
],
[
0.157028,
0.0786924,
0.0809219
],
[
-0.255059,
0.0155224,
0.161062
],
[
-0.278935,
0.566863,
0.0550108
],
[
-0.531995,
0.0247425,
0.450879
],
[
-0.0676748,
0.566627,
0.710938
],
[
-0.00704838,
-0.341846,
-0.134962
],
[
0.262706,
0.0122823,
0.468702
],
[
0.4577,
-0.155772,
0.0768383
],
[
-0.506713,
-0.0424754,
-0.204143
],
[
0.429706,
-0.0742206,
0.152403
],
[
0.116621,
-0.440929,
0.199853
],
[
0.13109,
0.538215,
0.139104
],
[
-0.072671,
-0.615147,
-0.209991
],
[
-0.0961815,
0.200819,
0.280298
],
[
0.0276186,
0.220967,
-0.402016
],
[
0.164605,
0.350748,
0.491667
],
[
-0.231063,
0.147745,
-0.104683
],
[
0.0382778,
-0.205774,
0.744964
],
[
-0.0523134,
-0.113608,
0.0816073
],
[
-0.0700792,
0.278917,
-0.0739823
],
[
-0.407041,
0.221684,
0.422699
],
[
0.687775,
0.795365,
-0.144143
],
[
0.16426,
-0.328274,
-0.231001
],
[
0.145282,
-0.0859059,
-0.490872
],
[
-0.41329,
0.387937,
0.405938
],
[
0.247074,
0.176985,
-0.019124
],
[
0.188107,
-0.395865,
-0.321321
],
[
0.205507,
0.506751,
-0.0304043
],
[
0.288977,
-0.366883,
-0.393205
],
[
-0.235293,
-0.263254,
-0.333483
],
[
-0.622234,
-0.040966,
0.0153238
],
[
0.242965,
0.542723,
-0.156138
],
[
-0.115187,
-0.0275346,
0.536468
],
[
0.0072591,
-0.349524,
-0.462588
],
[
-0.0328715,
-0.0632349,
-0.118484
],
[
-0.0850063,
0.412913,
0.0413164
],
[
-0.409124,
-0.425985,
0.0222794
],
[
-0.134892,
0.253971,
0.260356
],
[
0.681713,
0.149969,
-0.0762744
],
[
0.519257,
0.0797073,
-0.349047
],
[
0.435903,
-0.283942,
0.272596
],
[
-0.633925,
0.270259,
-0.227316
],
[
-0.434128,
-0.394205,
0.306018
],
[
-0.214086,
0.384236,
-0.0391347
],
[
-0.100226,
-0.0645457,
-0.160911
],
[
0.614348,
0.0396853,
-0.148582
],
[
0.816369,
-0.523642,
-0.172576
],
[
0.413254,
0.0104301,
0.421901
],
[
0.112363,
0.155632,
-0.159114
],
[
-0.0804018,
0.226424,
0.632718
],
[
-0.405115,
-0.0539466,
0.299273
],
[
0.0395269,
0.022165,
0.358659
],
[
-0.439187,
0.231118,
0.0747485
],
[
0.14659,
0.0337424,
0.0984319
],
[
-0.303123,
-0.715345,
0.587699
],
[
0.0704083,
0.281007,
-0.127271
],
[
-0.833813,
-0.175266,
-0.521086
],
[
0.69244,
-0.195891,
-0.382735
],
[
0.233649,
-0.145176,
-0.400759
],
[
-0.296074,
-0.108877,
-0.233479
],
[
0.367609,
0.0132632,
-0.0492476
],
[
-0.0643349,
0.147031,
0.166608
],
[
0.590137,
0.0253957,
0.0457411
]
] |
[
[
-0.162962,
-0.483025,
-0.228073
],
[
-0.483025,
-0.333336,
0.0424523
],
[
-0.228073,
0.0424523,
0.134539
]
] | true
| null | null | null | null | null | 1.061328
| 0.501793
| null |
CO_1479911286304451529902649
|
1479911286304451529902649157561586489307476364218400031039390853219748972801774585363290802880862637965339478354824613318151586489212681899911405543731631
|
1789593471934005562418589458381979390040786951291582616935260641525925466314331072336021598048454144590120281180827654069111883031888679001607101377992043
|
[
[
13.325225,
0,
0
],
[
0,
20.000002,
0
],
[
0,
0,
15.386645
]
] |
[
[
0.69328481,
1.90948019,
1.95547333
],
[
-2.71735983,
2.94892029,
0.01309403
],
[
-1.60179865,
2.24124022,
1.93463981
],
[
-1.23082438,
-0.13086001,
1.92426921
],
[
1.84782228,
1.70698017,
-0.07473293
],
[
2.0255408,
-0.65526007,
0.03675869
],
[
-0.34533653,
-1.18252012,
-0.00821647
],
[
1.03718221,
-3.86838039,
0.01497121
],
[
3.33391799,
-1.20934012,
1.87880167
],
[
-2.60289615,
-3.47890035,
1.99949452
],
[
2.07452433,
-4.74104047,
1.91163677
],
[
-1.20698556,
-3.45212035,
0.09584341
],
[
0.60597793,
1.75908018,
5.73780301
],
[
-2.80021608,
2.88860029,
3.8559394
],
[
-1.60714206,
2.34394023,
5.83466194
],
[
-1.2419776,
-0.05610001,
5.83798546
],
[
2.05095201,
1.57318016,
3.83806012
],
[
2.03979879,
-0.87156009,
3.81014874
],
[
-0.35664965,
-1.05946011,
3.88820519
],
[
1.09783864,
-3.93296039,
3.87058748
],
[
3.2260503,
-1.31536013,
5.81656725
],
[
-2.50671468,
-3.44532034,
5.81729042
],
[
2.05758797,
-4.92314049,
5.77263838
],
[
-1.18377301,
-3.36630034,
3.88149661
],
[
0.63662595,
2.0242802,
9.61320652
],
[
-2.87326497,
3.20078032,
7.64351593
],
[
-1.63740365,
2.38688024,
9.48385099
],
[
-1.29595808,
-0.02974,
9.60362064
],
[
1.9069996,
1.66080017,
7.70667811
],
[
2.01390788,
-0.75144008,
7.72872717
],
[
-0.37976891,
-1.16238012,
7.75663854
],
[
1.09322811,
-3.82584038,
7.61974356
],
[
3.24902299,
-1.31376013,
9.65581214
],
[
-2.64630973,
-3.50010035,
9.63128582
],
[
2.06671575,
-4.65350047,
9.5692161
],
[
-1.17497836,
-3.49676035,
7.7540382
],
[
0.86773865,
2.58586026,
13.36893269
],
[
-2.63660897,
1.9882202,
11.46834353
],
[
-1.47229079,
2.27874023,
13.50375048
],
[
-1.38505054,
-0.12728001,
13.4559134
],
[
1.78260862,
1.51108015,
11.54030687
],
[
1.91279607,
-0.9597201,
11.5804814
],
[
-0.50749119,
-1.10674011,
11.52275071
],
[
1.07853039,
-3.72288037,
11.49825517
],
[
3.16853863,
-1.38020014,
13.49879598
],
[
-2.54016099,
-3.45888035,
13.55420329
],
[
1.93624847,
-4.86034049,
13.40318337
],
[
-1.2508522,
-3.40746034,
11.58132767
],
[
7.21109209,
1.75574018,
1.81480862
],
[
3.90561012,
2.84202028,
-0.09887458
],
[
4.99364139,
2.35450024,
1.84430482
],
[
5.49144515,
-0.14558001,
1.92131497
],
[
8.60884156,
1.59434016,
-0.06802436
],
[
8.63590509,
-0.83650008,
-0.02504946
],
[
6.20417146,
-1.24302012,
-0.05072977
],
[
7.69936831,
-3.91066039,
0.07945663
],
[
9.92228234,
-1.24704012,
1.94684142
],
[
4.08434137,
-3.51268035,
1.87155456
],
[
8.71484373,
-4.84320048,
1.97206013
],
[
5.39788874,
-3.45050035,
-0.0188948
],
[
7.16474695,
1.72508017,
5.80750452
],
[
3.88097178,
3.05278031,
3.87084906
],
[
4.96565842,
2.37350024,
5.85252584
],
[
5.47742701,
-0.16070002,
5.8124744
],
[
8.46371654,
1.56720016,
3.84242992
],
[
8.68702066,
-0.77874008,
3.82190414
],
[
6.34140795,
-1.19764012,
3.90249938
],
[
7.654409,
-3.9713604,
3.86346347
],
[
9.9433895,
-1.29120013,
5.76711457
],
[
4.02380487,
-3.49326035,
5.76203698
],
[
8.78624028,
-4.67252047,
5.7704227
],
[
5.35327589,
-3.43702034,
3.84998477
],
[
7.25762377,
1.78290018,
9.60452845
],
[
3.73655299,
3.18806032,
7.6753509
],
[
5.06740984,
2.24222022,
9.41298011
],
[
5.44913756,
-0.15980002,
9.59745059
],
[
8.61088032,
1.63092016,
7.68061313
],
[
8.68063787,
-0.72724007,
7.68285958
],
[
6.31582352,
-1.21676012,
7.71657172
],
[
7.63175611,
-3.87238039,
7.68085932
],
[
9.86726249,
-1.26256013,
9.60497466
],
[
4.08801913,
-3.51928035,
9.5992816
],
[
8.68137076,
-4.79554048,
9.54769018
],
[
5.4129729,
-3.42890034,
7.63613034
],
[
7.47567775,
2.45228025,
13.43291036
],
[
4.05188112,
2.08286021,
11.44463271
],
[
5.16085964,
2.20502022,
13.44835856
],
[
5.22498063,
-0.13528001,
13.41655436
],
[
8.4408238,
1.43680014,
11.59474482
],
[
8.6690849,
-0.91304009,
11.65864556
],
[
6.21158028,
-1.20742012,
11.60896208
],
[
7.62681246,
-3.9675204,
11.56427926
],
[
9.95636827,
-1.31346013,
13.5471562
],
[
3.9265174,
-3.59638036,
13.50195024
],
[
8.73797632,
-4.66370047,
13.49081031
],
[
5.31022209,
-3.45644035,
11.59271378
]
] |
[
true,
true,
true
] |
Si96
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 96
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_2200"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4672872030235897850066398
|
4672872030235897850066398742043286559504459752244870634937038091554740204711909110530790970107080797022336248234787420492733272273827711068964342610219253
| 2025-04-16T15:45:10
|
DS_yg0yzoiwoux8_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -263.1198
|
[
[
0.443868,
0.503999,
-0.156393
],
[
-2.40304,
0.884275,
0.254699
],
[
-0.67734,
0.532659,
-0.0922712
],
[
0.683598,
0.476657,
0.181185
],
[
3.09659,
-2.31334,
-0.783777
],
[
-0.408236,
-0.086473,
-0.527808
],
[
2.25982,
-2.89004,
0.0731212
],
[
-1.08806,
0.438754,
-0.28969
],
[
2.33578,
-1.91632,
0.256722
],
[
-2.23146,
2.60626,
0.196988
],
[
0.259589,
-0.658069,
-0.00522541
],
[
-1.55674,
-1.95634,
-0.099171
],
[
-0.323233,
-0.398259,
-0.29469
],
[
0.243939,
0.305268,
0.177693
],
[
1.26887,
0.0877729,
-0.0961475
],
[
-2.11807,
2.73357,
-0.137479
],
[
-0.665509,
-0.962174,
-0.371453
],
[
-0.139109,
-1.39633,
0.306151
],
[
-0.898882,
-0.0979278,
-0.671642
],
[
1.15388,
2.10624,
0.421482
],
[
0.110437,
-1.2443,
0.33369
],
[
-1.05529,
-1.95392,
-0.0378746
],
[
1.25749,
0.286811,
0.121136
],
[
-1.21546,
0.177788,
-0.123228
],
[
1.97151,
0.0766167,
0.324921
],
[
-1.52329,
-0.913068,
-0.431912
],
[
0.457508,
0.66818,
-0.28023
],
[
0.0828182,
-2.1135,
0.453731
],
[
0.619341,
-0.800016,
0.475566
],
[
-0.688023,
2.02976,
0.0241514
],
[
0.892031,
-0.632163,
0.564184
],
[
-0.977761,
-0.0783417,
-1.22738
],
[
2.50771,
0.913791,
-0.348212
],
[
-1.27936,
-0.79558,
-0.0425561
],
[
1.63186,
-1.40741,
0.263576
],
[
-0.174529,
0.515218,
-0.123848
],
[
0.949213,
-3.05632,
0.158892
],
[
-0.637868,
1.57236,
-0.392562
],
[
0.640028,
0.618544,
-0.116206
],
[
0.463567,
0.819044,
0.25936
],
[
-0.122693,
-0.687734,
-0.185411
],
[
-0.705588,
0.22355,
-0.00170518
],
[
1.03685,
-0.174338,
-0.564073
],
[
-0.993518,
-0.828733,
0.652632
],
[
1.52776,
0.00783964,
0.0937928
],
[
-1.51602,
0.22652,
-0.17533
],
[
1.38892,
0.602132,
0.520506
],
[
-3.10165,
4.19574,
0.396034
],
[
-0.298889,
1.32602,
0.515971
],
[
0.24075,
-1.56262,
-0.177688
],
[
-0.302459,
-0.166288,
-0.159101
],
[
0.404062,
0.606928,
0.357872
],
[
-0.632158,
0.354313,
-0.402134
],
[
0.639969,
1.99243,
-0.0513355
],
[
-1.37129,
-0.918626,
0.187255
],
[
0.530566,
2.3566,
0.430857
],
[
0.220071,
0.15571,
0.493737
],
[
0.22743,
0.516635,
-0.350739
],
[
0.0958736,
-1.14239,
0.101535
],
[
-0.536186,
0.232635,
0.119829
]
] |
[
[
-0.0161704,
-0.00535611,
0.00304319
],
[
-0.00535611,
0.0149782,
0.0164008
],
[
0.00304319,
0.0164008,
0.00453162
]
] | true
| null | null | null | null | null | 5.232715
| 1.618392
| null |
CO_1675675695554244154121565
|
1675675695554244154121565393635393419931866123368583108002720593308154529231559117142880140488704565278439962105024262041129197255302238834061530051502985
|
9258691722201385447615573016173461084338139525420700169061220613001866714181133366731079022022339627803217165132854289392158268285295908780684992378051151
|
[
[
20.31690006012506,
0,
0
],
[
0,
19.54989644905522,
0
],
[
0,
0,
15.000007948190452
]
] |
[
[
0.2386991954263973,
19.382099171458645,
7.471221021780048
],
[
2.6851404309563023,
19.40659932124115,
7.389969675059595
],
[
3.3305595853063314,
1.9996197792675983,
7.17758086521106
],
[
5.470589460889454,
1.9695202918285233,
6.647330090541855
],
[
20.100242669573895,
3.7826593722042587,
6.880669687732392
],
[
2.1284594009988815,
4.006120892585561,
7.41390907840044
],
[
3.1345401018362384,
6.078710850109105,
6.8423195071789005
],
[
5.560329208455026,
6.074239100405872,
7.2357603402232336
],
[
19.903034647450284,
7.7871508494049975,
6.688380387113339
],
[
2.0912693154388227,
7.894269673282001,
7.000740535397725
],
[
3.400019003231887,
9.877239752950326,
6.977250135548208
],
[
5.687019302159948,
9.846309304298794,
7.506340815223979
],
[
0.1477993528673918,
11.542000448806956,
7.291769970308986
],
[
2.3264496237748067,
11.692400364882046,
7.738260261100313
],
[
3.3777496490759837,
13.722300451999253,
7.660820364831141
],
[
5.854670298076089,
13.529399612688389,
7.877869871553469
],
[
0.15104193011698774,
15.518399748294563,
7.739379722293625
],
[
2.405929336810016,
15.846300293434938,
7.721799508671599
],
[
3.7005709692013293,
17.50870016550458,
6.941929204793681
],
[
5.760529909957493,
17.748699642534827,
7.581749021487141
],
[
6.893570919270571,
0.2909745792810991,
7.093869141893326
],
[
9.179029165484069,
0.3462995298348257,
7.474089768068537
],
[
10.239299102161791,
2.2501596640490367,
7.540840943216078
],
[
12.572599584636873,
2.0129395389470166,
8.05897065530941
],
[
6.405189212245273,
4.010810033119438,
6.972420808403918
],
[
8.835899072058623,
4.0231708351160185,
7.711049836849788
],
[
10.105000329384353,
5.811190100257414,
7.582261007368654
],
[
12.331700068933966,
6.24618102561471,
7.530690619946038
],
[
6.736539567015859,
8.012310862631328,
6.626129405329116
],
[
8.981750034210249,
7.698250189811908,
7.3862598091086165
],
[
10.249800907802872,
9.739350983932265,
7.634800510924139
],
[
12.537301002472411,
9.487360472486534,
8.782609874890921
],
[
6.839249623579815,
11.640001047936975,
7.510971036747681
],
[
9.222009567561264,
11.805299346826153,
7.737569486498269
],
[
10.04360062571265,
13.855199390362548,
8.180039062767696
],
[
12.399200937693724,
13.521599954755308,
8.130059488619787
],
[
6.654739663993783,
15.82469936529101,
7.281570886478804
],
[
8.905640894895015,
15.615500308751917,
7.611980568776606
],
[
9.968710500401023,
17.637799843556632,
7.669400191726531
],
[
12.272199995417882,
17.398101056647278,
7.669199054415936
],
[
13.537400407932067,
19.488210277092666,
7.732689367103825
],
[
15.851999183901803,
19.46406973644123,
8.065029154907341
],
[
16.88269990423202,
1.9156398728690718,
7.818489667747741
],
[
19.225500569175217,
1.7659896504062027,
7.253580293265969
],
[
13.349099314794817,
4.105320188819128,
7.6184596282057795
],
[
15.820700999359179,
3.9330410030692917,
7.941520687751836
],
[
16.809301039384806,
5.758339748131012,
7.057759915416466
],
[
19.286000234174253,
5.5800894254535045,
7.4575091459294685
],
[
13.659700019533997,
7.991599814710036,
7.270520524536102
],
[
15.870400200286259,
7.846789077841489,
7.763280523524358
],
[
16.895899794201082,
9.787770220155554,
7.370260250311268
],
[
19.077300973376637,
9.772189189499445,
7.028981026481299
],
[
13.56169942040398,
11.546399057669975,
8.514989572228936
],
[
15.704299383844706,
11.571900830625445,
7.846939422901933
],
[
17.017900747372128,
13.648399759720554,
7.511460674039131
],
[
19.236999934609244,
13.336699910688122,
7.490660231757575
],
[
13.516699518460808,
15.421199635026912,
7.373840088101862
],
[
15.817600640410006,
15.586900208537278,
7.941910772232988
],
[
16.992900801848144,
17.62649958374319,
7.440239780878363
],
[
19.336499920963703,
17.46050035180194,
7.532059979010092
]
] |
[
true,
true,
true
] |
Si60
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 60
| 1
| 0
|
[
0,
0,
0
] |
[
"Silicene_Fan_2021_785"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4673040842238678150728577
|
4673040842238678150728577455581301372763648709294734760979825273867922666728358239885632150035180399968970581953414474242525958448718602818488431080007819
| 2025-04-17T18:06:06
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -73.64768
|
[
[
-0.238114,
-0.18376,
-0.0633906
],
[
-0.123164,
0.402169,
0.178587
],
[
-0.0557785,
0.010237,
0.28232
],
[
0.094169,
0.264113,
-0.195996
],
[
0.428239,
-0.28502,
0.259437
],
[
-0.173617,
0.0103201,
-0.225762
],
[
0.166076,
-0.00221683,
0.1902
],
[
-0.261461,
-0.171162,
-0.342957
],
[
0.0729475,
0.223716,
-0.313936
],
[
0.145515,
-0.203201,
0.191682
],
[
0.0158051,
-0.651209,
-0.557499
],
[
0.30999,
0.207152,
0.378468
],
[
0.353571,
-0.15933,
0.57536
],
[
-0.124791,
-0.0864616,
0.116225
],
[
0.0267979,
-0.000438619,
-0.48061
],
[
-0.636184,
0.625102,
0.00787307
]
] |
[
[
2.3945,
2.37455,
2.36694
],
[
2.37455,
2.38221,
2.37844
],
[
2.36694,
2.37844,
2.38729
]
] | true
| null | null | null | null | null | 0.891933
| 0.457896
| null |
CO_7691517550129909573060155
|
7691517550129909573060155147452844580508273562063784396051054904661322866320786398258042925825864911402275477395141512155415236731285663863141958138758010
|
8168355450448988334667231565078521593023098073500422020066447739811260909061076686365664926511133192681865724531822638435449427086941583755441004510710952
|
[
[
5.35576,
5.35577,
0.000215
],
[
0.000427,
5.35556,
5.35556
],
[
5.35571,
0.000271,
5.35571
]
] |
[
[
0.0619828,
-0.0106764,
-0.0427029
],
[
1.33896,
1.27962,
1.35876
],
[
2.6591,
-0.0400263,
2.70843
],
[
4.00501,
1.30474,
4.03853
],
[
-0.0174816,
2.69227,
2.64649
],
[
1.39222,
4.00022,
3.97673
],
[
2.6926,
2.68739,
5.35615
],
[
4.02689,
4.05178,
6.71447
],
[
2.65223,
2.60422,
0.00060962
],
[
3.99965,
4.03,
1.24132
],
[
5.28322,
2.75861,
2.72519
],
[
6.64517,
4.00432,
4.06094
],
[
2.68764,
5.35913,
2.6005
],
[
4.03808,
6.67608,
3.98911
],
[
5.37499,
5.40953,
5.43318
],
[
6.71938,
6.7509,
6.74982
]
] |
[
true,
true,
true
] |
Si16
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_913"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4677812591772731535100958
|
4677812591772731535100958884440974766139152154429158408958535684986621916299364566725149440385156119012376920084347325015987912415363898300579500798536979
| 2025-04-16T19:57:50
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -565.79072
|
[
[
0.0148814,
-0.0993817,
0.097072
],
[
0.195749,
-0.109805,
-0.177768
],
[
0.586646,
0.403254,
-0.262008
],
[
0.4935,
-0.99186,
0.0180989
],
[
-0.235647,
0.22617,
-0.785074
],
[
-1.33025,
0.340898,
0.485373
],
[
0.835042,
-0.0733326,
0.811011
],
[
-0.138156,
-0.646847,
-0.559971
],
[
-1.01125,
0.00520663,
0.263343
],
[
0.0827748,
0.347935,
0.604263
],
[
-0.157597,
0.812733,
0.148182
],
[
0.272415,
-0.555989,
-0.267444
],
[
0.445384,
0.0742697,
0.33567
],
[
-0.613016,
-0.255229,
-0.603813
],
[
-0.0665352,
0.255268,
0.474178
],
[
0.819666,
0.370419,
-0.48644
],
[
-0.0981531,
-0.509869,
-0.486719
],
[
0.607955,
0.578076,
0.0210645
],
[
-0.2729,
0.597126,
0.447338
],
[
0.039171,
-0.89458,
-0.109592
],
[
-0.598789,
-0.336962,
-0.114028
],
[
0.44054,
-0.368156,
0.0406451
],
[
-0.199387,
0.154347,
0.321566
],
[
-0.239714,
-0.340334,
0.243469
],
[
0.698809,
-0.00297654,
0.260795
],
[
-0.219268,
-0.257344,
-0.386838
],
[
-0.341199,
-0.24668,
0.346696
],
[
0.195539,
-0.0763166,
0.309119
],
[
-0.212219,
0.377351,
0.116788
],
[
-0.586429,
-0.00490278,
0.543109
],
[
0.0976947,
0.108793,
0.26313
],
[
-0.299424,
0.00533098,
-0.568965
],
[
-0.0217,
0.3116,
-0.399146
],
[
-0.0973192,
-0.718735,
0.166497
],
[
-0.373934,
0.396857,
-0.304659
],
[
-0.0318279,
0.109489,
0.346635
],
[
0.567354,
-0.015343,
-0.16154
],
[
-0.0747392,
0.0746909,
-0.121565
],
[
0.0353882,
-0.37001,
-0.23118
],
[
1.12399,
-0.254242,
-0.101624
],
[
-0.392544,
-0.213302,
-0.598621
],
[
-0.464305,
0.466318,
0.611631
],
[
0.207617,
-0.486275,
-0.306503
],
[
0.684868,
-0.0811126,
0.354308
],
[
0.0204647,
0.537863,
-0.243667
],
[
-0.353878,
-0.181748,
-0.201561
],
[
-0.439051,
-0.106366,
1.3436
],
[
-0.059338,
-0.232095,
0.364396
],
[
-0.560166,
-0.52257,
-0.130199
],
[
0.622987,
0.0620192,
0.0705397
],
[
-0.326675,
0.585066,
-0.0228632
],
[
-0.0244507,
-0.124336,
0.214999
],
[
0.160982,
0.225495,
-0.601858
],
[
0.109409,
0.397067,
0.287159
],
[
0.218978,
0.30373,
-0.768685
],
[
0.00970981,
0.126383,
0.681417
],
[
0.160361,
0.324624,
-0.102109
],
[
-0.498671,
-0.522813,
0.797313
],
[
-0.2006,
0.421068,
-0.727549
],
[
0.277681,
-0.174742,
0.0334038
],
[
0.232347,
0.149569,
-0.541525
],
[
-0.43806,
0.613672,
-0.38648
],
[
0.158735,
-0.788201,
-0.157846
],
[
0.327032,
0.142829,
0.37808
],
[
0.0909934,
0.17997,
-0.327049
],
[
0.0699074,
0.170439,
-0.200881
],
[
0.124168,
0.234865,
0.125483
],
[
0.255515,
-0.300899,
-0.412266
],
[
0.26286,
-0.144564,
0.00641204
],
[
0.136042,
-0.00740536,
0.109423
],
[
-0.343699,
-0.262428,
0.400282
],
[
-0.0318753,
0.104722,
-0.502165
],
[
0.410091,
0.464482,
-0.263222
],
[
0.468158,
-0.275814,
-0.425324
],
[
-0.308081,
0.753042,
0.260768
],
[
-0.377351,
0.201742,
-0.508809
],
[
-0.0536687,
-0.202957,
0.22673
],
[
0.381582,
0.423026,
-0.845232
],
[
0.370378,
0.0725688,
0.401128
],
[
-0.103106,
0.150022,
0.125765
],
[
0.0704097,
0.205111,
1.18833
],
[
-0.566404,
0.104087,
-0.0557196
],
[
0.122417,
-0.447155,
-0.413794
],
[
-0.267258,
0.553231,
-0.055488
],
[
0.186302,
-0.38951,
0.59344
],
[
-0.142403,
0.500379,
-0.0651911
],
[
0.255179,
-0.0959333,
-0.265184
],
[
-0.604576,
0.396445,
0.229989
],
[
0.676619,
0.346025,
-0.23906
],
[
-0.275383,
-0.0921389,
-0.777726
],
[
0.0624817,
-0.854446,
0.176367
],
[
0.315371,
0.0671126,
0.227642
],
[
0.198794,
-0.715919,
-0.194527
],
[
0.000995159,
0.641607,
-0.145455
],
[
0.203342,
-0.347865,
-0.327377
],
[
-0.21271,
0.389392,
-0.221267
],
[
0.341544,
0.177875,
0.180367
],
[
-0.322243,
-0.0134184,
-0.125284
],
[
-0.186761,
0.0795214,
0.0711604
],
[
-0.404228,
-0.117479,
0.0885883
],
[
0.580537,
-0.0340033,
0.374974
],
[
-0.801309,
0.060637,
-0.0495288
],
[
0.282968,
-0.00325629,
0.749174
],
[
-0.263475,
0.0185732,
-0.243621
],
[
-0.254106,
-0.669806,
0.337396
],
[
0.851894,
0.324064,
-0.825777
],
[
-0.180818,
-0.524745,
0.455703
],
[
-0.101271,
-0.00383442,
0.282557
],
[
0.473445,
-0.215562,
0.71711
],
[
-0.300135,
-0.0920472,
-1.02682
],
[
0.158433,
-0.498967,
-0.0397567
],
[
-0.324024,
0.164096,
0.16195
],
[
-0.798334,
0.497255,
-0.249277
],
[
-0.0940468,
-0.0210631,
0.710588
],
[
0.122493,
0.203019,
-0.581935
],
[
0.0534542,
-0.0354761,
-0.448116
],
[
-0.290565,
-0.53124,
-0.0678146
],
[
0.728624,
0.700214,
0.466145
],
[
-0.464068,
-0.421415,
-1.00206
],
[
0.560211,
0.27538,
1.06914
],
[
-0.366049,
0.194254,
-0.536336
],
[
-0.310246,
-0.0604827,
0.416623
],
[
-0.227727,
-0.00871758,
0.326726
],
[
0.387332,
0.409356,
-0.305739
],
[
-0.150368,
-0.265063,
0.270394
],
[
-0.632927,
0.501924,
-0.539816
],
[
0.388308,
-0.561568,
0.267872
],
[
0.401882,
-0.692328,
0.38634
]
] |
[
[
0.00687907,
0.118019,
0.157069
],
[
0.118019,
0.141732,
-0.115337
],
[
0.157069,
-0.115337,
-0.0747512
]
] | true
| null | null | null | null | null | 1.45649
| 0.661583
| null |
CO_1149530971311314211798440
|
1149530971311314211798440272459587667737797925953819841861941189120542429914057472529001268532340328654035271463004198926407547530555397252084505954814214
|
8387602693050857563092734958375243261164317411777712128899201787516145556526444119917555874588827542930989844373011931254560680656689937401980447126480860
|
[
[
10.300585,
10.301095,
0.001607
],
[
0.001583,
10.301119,
10.301535
],
[
10.303907,
-0.001715,
10.304833
]
] |
[
[
-0.03382625,
0.04550758,
-0.01150924
],
[
1.32191856,
1.28081419,
1.25441103
],
[
2.52105004,
-0.0178583,
2.6160153
],
[
3.82887872,
1.26682609,
3.92559191
],
[
5.23024755,
-0.01411663,
5.20360815
],
[
6.57781616,
1.33842643,
6.35119402
],
[
7.63026321,
-0.03199438,
7.67884352
],
[
8.98002148,
1.2774028,
8.9651241
],
[
0.06983603,
2.50481788,
2.58602782
],
[
1.30971865,
3.86799594,
3.80338581
],
[
2.54357383,
2.55429125,
5.14917512
],
[
3.79756853,
3.83409315,
6.50626419
],
[
5.19935064,
2.56068759,
7.70553882
],
[
6.46230254,
3.90698774,
9.06488078
],
[
7.6878646,
2.4983132,
10.24528151
],
[
9.01406798,
3.71303495,
11.5603697
],
[
0.0266108,
5.16983396,
5.13053819
],
[
1.29478824,
6.41807473,
6.42324335
],
[
2.5549803,
5.13419249,
7.7630199
],
[
3.82201766,
6.54607449,
8.99812105
],
[
5.09473843,
5.18657979,
10.27682398
],
[
6.33531808,
6.43103869,
11.61063968
],
[
7.7663092,
5.11874748,
12.72802053
],
[
8.98979055,
6.37596731,
14.11851481
],
[
0.03996841,
7.7806251,
7.68626517
],
[
1.2944328,
9.05793185,
9.06819359
],
[
2.54587759,
7.74237674,
10.34787688
],
[
3.82963624,
8.95274186,
11.6931619
],
[
5.15604392,
7.67942783,
12.98450125
],
[
6.51038368,
9.08642066,
14.07785254
],
[
7.7888261,
7.7899222,
15.35388334
],
[
9.03037013,
9.0406284,
16.75986693
],
[
2.58369539,
2.59055431,
-0.04191964
],
[
3.80511725,
3.8948562,
1.32533841
],
[
5.08210101,
2.51847734,
2.59045489
],
[
6.33142308,
3.87092942,
3.81794325
],
[
7.73266976,
2.65111308,
5.03726179
],
[
8.98570214,
3.89395063,
6.40648986
],
[
10.24714173,
2.60994785,
7.70740614
],
[
11.57476775,
3.88988931,
8.92015578
],
[
2.53212877,
5.24865417,
2.55506963
],
[
3.91438576,
6.39521775,
3.81699588
],
[
5.05560504,
5.10779868,
5.19337965
],
[
6.36176311,
6.39541659,
6.41002815
],
[
7.71769952,
5.16146109,
7.73531765
],
[
9.00732503,
6.49549571,
9.01700763
],
[
10.25713348,
5.09121905,
10.18541149
],
[
11.49130205,
6.44451007,
11.49946707
],
[
2.64225404,
7.72011177,
5.13034379
],
[
3.84051837,
9.05298918,
6.42179938
],
[
5.16491647,
7.73536813,
7.69408249
],
[
6.41827904,
9.01366734,
9.03490407
],
[
7.65233591,
7.68216285,
10.35615462
],
[
8.96704309,
8.95771362,
11.60715428
],
[
10.27125709,
7.6880565,
12.92482093
],
[
11.57059339,
8.98040067,
14.17709305
],
[
2.59200219,
10.31505652,
7.7755331
],
[
3.96105994,
11.55675815,
9.0582386
],
[
5.17208057,
10.21970696,
10.45485633
],
[
6.44539846,
11.67804015,
11.56246322
],
[
7.77682383,
10.40819705,
12.85872802
],
[
9.11831008,
11.59983977,
14.1900686
],
[
10.34655039,
10.34618771,
15.5114247
],
[
11.60895201,
11.62106119,
16.78412938
],
[
5.13544127,
5.14987085,
0.10167062
],
[
6.45601423,
6.46979603,
1.29973441
],
[
7.67481767,
5.14570223,
2.59303037
],
[
8.97894392,
6.43158338,
3.8853495
],
[
10.31128601,
5.1599204,
5.13724232
],
[
11.6116283,
6.44494797,
6.41530213
],
[
12.96780994,
5.12275618,
7.61433296
],
[
14.15352949,
6.36214232,
9.05579588
],
[
5.18600297,
7.7248416,
2.62471995
],
[
6.52261472,
9.00837305,
3.89403149
],
[
7.76353588,
7.67038702,
5.22773979
],
[
9.05757335,
8.97462429,
6.55448558
],
[
10.40520528,
7.73219884,
7.78393075
],
[
11.5948643,
9.09913552,
9.07230108
],
[
12.82702642,
7.69639528,
10.241463
],
[
14.12835338,
8.91455579,
11.6077272
],
[
5.15840712,
10.27998519,
5.05244498
],
[
6.49258592,
11.54415354,
6.39380208
],
[
7.71716156,
10.31132728,
7.77698019
],
[
8.9601893,
11.5991711,
9.06750231
],
[
10.21441658,
10.30779694,
10.31710132
],
[
11.53676447,
11.54277304,
11.62779811
],
[
12.83997608,
10.25045697,
12.88093228
],
[
14.19226193,
11.55013498,
14.09288258
],
[
5.28775871,
12.80010102,
7.83404548
],
[
6.47322788,
14.30031007,
9.05179137
],
[
7.73184174,
13.01545712,
10.29598214
],
[
9.01400869,
14.2203128,
11.61714936
],
[
10.34323748,
12.97935657,
12.91368943
],
[
11.69363641,
14.13850643,
14.2415835
],
[
12.9781656,
12.83997852,
15.51102239
],
[
14.34102682,
14.0453141,
16.80164163
],
[
7.69298754,
7.69805836,
-0.10203004
],
[
9.03100452,
8.95297696,
1.21815734
],
[
10.27998017,
7.69362329,
2.57451603
],
[
11.52690657,
9.02395277,
3.85665976
],
[
12.8398339,
7.72487075,
5.07018414
],
[
14.16559127,
9.0009812,
6.39423026
],
[
15.36498246,
7.71731071,
7.7270073
],
[
16.6462625,
9.0387543,
9.04208634
],
[
7.76674303,
10.29229622,
2.49302656
],
[
8.96829225,
11.5332723,
3.87634648
],
[
10.25727235,
10.29954124,
5.1716607
],
[
11.49533109,
11.65261015,
6.42653005
],
[
12.83854302,
10.35309347,
7.63287062
],
[
14.17612669,
11.58692803,
9.02940026
],
[
15.37314283,
10.31824508,
10.38677759
],
[
16.72604212,
11.58844802,
11.61204113
],
[
7.78443229,
12.86831004,
5.14416776
],
[
9.06256978,
14.16315876,
6.40400688
],
[
10.26825668,
12.89892965,
7.83662418
],
[
11.57502618,
14.18388488,
9.11088396
],
[
12.83917876,
12.81958622,
10.31234829
],
[
14.15630276,
14.06499551,
11.53579213
],
[
15.50076502,
12.92509104,
12.94473681
],
[
16.80969393,
14.20585145,
14.11457251
],
[
7.75031796,
15.50546137,
7.65404599
],
[
9.06732649,
16.76757716,
8.91762651
],
[
10.27988294,
15.50981069,
10.30288488
],
[
11.59157382,
16.68300333,
11.65593729
],
[
12.9636192,
15.41154607,
12.87088491
],
[
14.21974995,
16.63678537,
14.26723103
],
[
15.55272462,
15.44281959,
15.52099265
],
[
16.75862441,
16.90974481,
16.69561007
]
] |
[
true,
true,
true
] |
Si128
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 128
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_1240"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4676783408574016065387657
|
4676783408574016065387657105539142801303200847582018247155295594874559206436823996458303457984376702293578862885576711094660371349848798815309506286988177
| 2025-04-16T21:23:51
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -261.6
|
[
[
-0.0346979,
0.181844,
-0.320212
],
[
-0.0249639,
-0.14816,
0.264092
],
[
0.105858,
0.196066,
-0.449535
],
[
0.0632513,
-0.210603,
0.264073
],
[
-0.0651628,
-0.0231551,
0.554682
],
[
0.0191276,
-0.0621899,
-0.0607728
],
[
0.0803316,
-0.111449,
-0.543916
],
[
0.143792,
-0.410237,
-0.298214
],
[
0.0909217,
0.0345568,
-0.064052
],
[
0.086292,
0.312954,
0.411732
],
[
-0.202247,
-0.107096,
-0.483169
],
[
-0.245476,
-0.113329,
0.0116455
],
[
0.0243516,
0.0860528,
0.0925874
],
[
-0.379453,
0.166813,
-0.456269
],
[
0.0396584,
-0.273577,
0.466019
],
[
-0.522699,
0.285187,
0.175121
],
[
0.0653254,
-0.155613,
0.189105
],
[
0.18118,
0.00897059,
0.235453
],
[
0.0519171,
-0.0485004,
-0.29366
],
[
0.331675,
0.0661486,
-0.208842
],
[
-0.100301,
-0.020447,
-0.149517
],
[
0.140409,
0.297956,
0.0744449
],
[
0.0388091,
0.0726703,
0.147198
],
[
-0.298075,
-0.0959967,
-0.0720058
],
[
-0.0494824,
-0.420605,
-0.0486054
],
[
-0.234712,
-0.0601845,
-0.236414
],
[
-0.0262139,
0.200518,
0.528307
],
[
0.127411,
-0.052775,
-0.158714
],
[
0.312048,
0.171403,
-0.023994
],
[
-0.0582211,
0.0977719,
0.0777345
],
[
-0.338032,
-0.251189,
0.0105329
],
[
0.494102,
-0.0759519,
-0.17885
],
[
0.0522873,
-0.0893573,
0.158977
],
[
0.270657,
0.0467885,
0.226786
],
[
0.271591,
-0.344935,
0.0152918
],
[
0.140262,
0.395486,
0.116314
],
[
0.0195226,
-0.0338779,
0.226278
],
[
-0.0622709,
-0.0682471,
-0.0735682
],
[
0.398346,
-0.0557747,
0.193313
],
[
0.170665,
-0.0908593,
-0.411348
],
[
-0.148067,
0.159511,
-0.658068
],
[
-0.24006,
-0.157214,
0.334822
],
[
0.0335272,
-0.134747,
0.189271
],
[
0.171406,
0.28119,
0.0866227
],
[
0.0907914,
0.330224,
-0.387688
],
[
0.278218,
0.143959,
-0.219615
],
[
-0.152904,
0.0283473,
0.00672702
],
[
-0.199212,
-0.484984,
0.350658
],
[
-0.0274818,
-0.0369615,
0.00986138
],
[
-0.0802624,
0.0695886,
0.53874
],
[
0.0547831,
0.0195146,
-0.149519
],
[
-0.323508,
-0.429003,
-0.00784067
],
[
-0.0119671,
0.0816997,
-0.0388068
],
[
-0.441772,
-0.123711,
0.240763
],
[
-0.031816,
0.151556,
-0.0777326
],
[
-0.0337804,
0.610991,
-0.175913
],
[
-0.131129,
0.172376,
-0.163354
],
[
0.206455,
-0.235378,
-0.0539952
],
[
-0.295016,
-0.0122041,
-0.0197368
],
[
0.0824521,
0.124493,
-0.0613542
],
[
-0.142327,
-0.0330662,
0.0466326
],
[
-0.0546826,
-0.0341189,
0.192396
],
[
0.172984,
0.118947,
0.014855
],
[
0.145526,
0.0919252,
0.0941963
]
] |
[
[
-0.0499195,
0.0231274,
-0.0362021
],
[
0.0231274,
-0.0499195,
0.0112595
],
[
-0.0362021,
0.0112595,
0.0000279919
]
] | true
| null | null | null | null | null | 0.693124
| 0.350675
| null |
CO_1025081423689654522489514
|
10250814236896545224895140901472327253427995091020055026689783007573292511501152456808971839606306618325655206634907874839047648176938697012184190506583924
|
11798370501565226025409693868528595624710703897623188174247494014679500112503584057175689758211917281522692839847328987720471947246401251694122869999567570
|
[
[
4.97113,
-8.61856,
0.000011
],
[
4.97138,
8.6187,
-0.00004
],
[
-0.000028,
-0.000028,
9.40615
]
] |
[
[
0.021336,
-0.0346122,
0.0338998
],
[
0.00968253,
0.0393027,
2.3627
],
[
-0.0392869,
0.0135682,
4.75167
],
[
0.00153122,
0.0836659,
7.07016
],
[
1.23904,
2.12672,
0.00431693
],
[
1.26247,
2.1482,
2.39924
],
[
1.22766,
2.18663,
4.78562
],
[
1.27924,
2.2346,
7.11372
],
[
2.4439,
4.27457,
0.016996
],
[
2.50066,
4.27911,
2.34764
],
[
2.55319,
4.31172,
4.74855
],
[
2.50497,
4.37158,
7.0758
],
[
3.7205,
6.42659,
-0.0268656
],
[
3.78396,
6.42004,
2.35376
],
[
3.70485,
6.52143,
4.64991
],
[
3.79261,
6.48369,
7.01123
],
[
1.24763,
-2.12342,
-0.0103253
],
[
1.21303,
-2.17244,
2.33512
],
[
1.21769,
-2.09757,
4.73099
],
[
1.19887,
-2.16265,
7.07872
],
[
2.54621,
0.0320041,
0.0163498
],
[
2.47159,
-0.0696865,
2.35066
],
[
2.4551,
0.0328507,
4.69779
],
[
2.49803,
0.00560077,
7.06738
],
[
3.75127,
2.19585,
0.00686787
],
[
3.73798,
2.12844,
2.36047
],
[
3.74801,
2.13382,
4.67028
],
[
3.7286,
2.13938,
7.05692
],
[
4.93476,
4.30222,
0.0111286
],
[
4.9835,
4.24859,
2.35467
],
[
5.0221,
4.37663,
4.7087
],
[
4.89458,
4.28931,
7.07296
],
[
2.43527,
-4.32465,
-0.0682172
],
[
2.46171,
-4.3113,
2.27757
],
[
2.4734,
-4.24823,
4.64141
],
[
2.42978,
-4.33024,
6.99099
],
[
3.71109,
-2.17609,
0.00063523
],
[
3.74635,
-2.17046,
2.36097
],
[
3.66425,
-2.12922,
4.70449
],
[
3.68899,
-2.17136,
7.08772
],
[
5.02049,
-0.0678493,
0.0444202
],
[
4.99732,
0.0150202,
2.34248
],
[
4.95665,
-0.00673216,
4.69289
],
[
4.94636,
-0.0419982,
7.0596
],
[
6.19956,
2.07886,
0.0419743
],
[
6.21802,
2.11767,
2.39178
],
[
6.2247,
2.1778,
4.72067
],
[
6.23543,
2.1886,
7.05367
],
[
3.72315,
-6.46376,
-0.0503617
],
[
3.75027,
-6.4299,
2.27313
],
[
3.70778,
-6.45083,
4.66219
],
[
3.75266,
-6.42202,
7.01482
],
[
4.94382,
-4.31712,
0.00804062
],
[
5.04417,
-4.28756,
2.34231
],
[
4.97448,
-4.30148,
4.70687
],
[
4.94791,
-4.35619,
7.06963
],
[
6.24284,
-2.19744,
0.0395788
],
[
6.21541,
-2.10916,
2.38642
],
[
6.231,
-2.17994,
4.73265
],
[
6.18096,
-2.187,
7.08584
],
[
7.511,
-0.0173071,
-0.0482848
],
[
7.50832,
-0.00462747,
2.30151
],
[
7.40625,
0.00409466,
4.66458
],
[
7.41957,
-0.0223799,
7.01338
]
] |
[
true,
true,
true
] |
Si64
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 64
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_1906"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4676608727478179235935676
|
4676608727478179235935676185985963455203658966713938631534678714217525997307731773267038594835510442449926726854595938562199098886040182743351553650154330
| 2025-04-16T22:03:29
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -68.37424
|
[
[
0.247074,
0.57139,
0.189096
],
[
0.284364,
-0.0724072,
-0.125922
],
[
-0.221914,
-0.167168,
0.300218
],
[
-0.0359741,
-0.0601672,
0.155476
],
[
0.200853,
0.142805,
-0.0314091
],
[
0.0893838,
-0.180718,
-0.0892981
],
[
-0.33575,
-0.162197,
-0.0580541
],
[
-0.0495364,
-0.189077,
0.00196283
],
[
0.0518466,
0.610644,
-0.00576047
],
[
0.0385731,
-0.204056,
0.176591
],
[
-0.0496668,
-0.0219087,
-0.165579
],
[
-0.0102645,
0.141977,
-0.141039
],
[
-0.0796133,
0.0571087,
0.400704
],
[
0.0526101,
-0.535941,
-0.0628973
],
[
-0.0514815,
0.0974505,
-0.36388
],
[
-0.13055,
-0.0277669,
-0.180173
]
] |
[
[
-1.61239,
-0.64649,
-0.537516
],
[
-0.64649,
0.171207,
-0.17181
],
[
-0.537516,
-0.17181,
-0.318703
]
] | true
| null | null | null | null | null | 0.650607
| 0.338158
| null |
CO_7821342529913625316935329
|
7821342529913625316935329353422635791618948722227657996477355947571233232797047369882230749371603270142752094375725752976576098243694104161733730136785221
|
10122937599018610919763422228282403092275674199769940037608204908003927355584428354118940958911994809063358574718503830199919637883087567168722061251981376
|
[
[
4.71121,
-4.71024,
-2.57992
],
[
-4.71114,
4.71013,
-2.57961
],
[
4.71133,
4.71043,
2.5798
]
] |
[
[
1.1248,
-0.0557869,
0.811913
],
[
-1.17397,
0.0308189,
-0.938915
],
[
3.56434,
2.38623,
2.19578
],
[
1.16352,
2.3684,
0.320849
],
[
-1.19908,
2.36596,
-0.304794
],
[
-3.54594,
2.33743,
-2.27486
],
[
1.20365,
4.72402,
1.04853
],
[
-1.21435,
4.73707,
-0.956622
],
[
3.55305,
-2.43089,
-0.260642
],
[
1.1703,
-2.34811,
-2.29788
],
[
5.88221,
0.0247083,
1.06834
],
[
3.52861,
-0.0531087,
-0.910029
],
[
1.20753,
0.00716547,
-1.78851
],
[
-1.17827,
0.0229179,
-3.51964
],
[
3.52515,
2.33128,
-0.292371
],
[
1.2341,
2.39322,
-2.22007
]
] |
[
true,
true,
true
] |
Si16
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_335"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4683222401982494421588021
|
4683222401982494421588021701301978440645659090939310236164638156428875733819358822219690194893030894577090714247597562234476665213717334440407813439015494
| 2025-04-16T15:14:06
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -287.57862
|
[
[
-0.119625,
0.44043,
0.198631
],
[
-0.488268,
0.345053,
0.0695079
],
[
0.490202,
-0.177654,
0.25714
],
[
0.0749929,
0.00462935,
-0.781848
],
[
0.480945,
0.108258,
-0.0753453
],
[
0.154072,
-0.336561,
0.8068
],
[
-0.324869,
-0.48812,
-0.332479
],
[
-0.127505,
-0.035362,
0.626839
],
[
0.747203,
0.107942,
-0.0109882
],
[
-0.22403,
0.191972,
0.145838
],
[
0.0504941,
0.78647,
-0.0485976
],
[
-0.438459,
0.383301,
-0.294379
],
[
-0.482524,
-0.248042,
-0.145155
],
[
0.090628,
-0.206727,
0.803238
],
[
0.213828,
0.686516,
-0.810396
],
[
-0.465614,
-0.520526,
0.162106
],
[
0.357672,
0.366305,
0.194779
],
[
-0.0186172,
-0.303475,
0.524883
],
[
0.261038,
0.559008,
0.401181
],
[
-0.390625,
0.206963,
-1.15782
],
[
-0.512853,
-0.0398119,
-0.167526
],
[
0.119243,
0.10218,
0.00548775
],
[
-0.637593,
-0.464836,
-0.375703
],
[
0.0387908,
-0.191755,
0.544186
],
[
0.169063,
-0.600968,
-0.933012
],
[
0.0484592,
0.535758,
0.64814
],
[
0.396998,
0.179698,
0.349001
],
[
-0.395499,
-0.0692997,
-0.143201
],
[
-0.106664,
0.22845,
-0.723883
],
[
-0.060203,
0.0524349,
0.11064
],
[
1.0489,
0.0794278,
-0.275774
],
[
0.261535,
-0.360245,
-0.0353131
],
[
0.0320358,
-0.176118,
0.067327
],
[
-0.440843,
0.413296,
0.132107
],
[
0.0381331,
-0.572819,
-0.0692539
],
[
-0.544923,
0.154139,
0.985918
],
[
0.773889,
0.167266,
0.260118
],
[
-0.176101,
0.0222837,
-0.765372
],
[
0.0386949,
-0.500884,
-0.317686
],
[
-0.439743,
0.333694,
0.369164
],
[
0.10289,
-0.295806,
-0.628807
],
[
0.256496,
0.504109,
0.293949
],
[
0.0179586,
-0.449084,
0.156507
],
[
-0.523176,
-0.146186,
0.997173
],
[
0.592126,
-0.0947857,
-0.451447
],
[
-0.0945312,
-0.270376,
-0.116668
],
[
0.586443,
0.0654501,
0.248967
],
[
-0.425964,
0.0756656,
0.0452378
],
[
-0.0667084,
-0.536842,
-0.212919
],
[
-0.28756,
0.6756,
-0.05891
],
[
0.250694,
-0.491582,
-0.395128
],
[
-0.0721433,
-0.0592037,
0.380955
],
[
0.679235,
-0.419091,
-0.558224
],
[
-0.125539,
0.792041,
-0.197843
],
[
0.453463,
-0.647051,
0.188647
],
[
-0.398469,
0.494936,
0.132105
],
[
-0.35119,
-0.193834,
-0.274126
],
[
0.108028,
-0.362523,
0.538576
],
[
0.722442,
0.103797,
-0.411304
],
[
-0.807242,
-0.353658,
0.861286
],
[
0.222059,
-0.259706,
-1.16188
],
[
-0.286583,
0.787789,
0.27969
],
[
-0.0449894,
-0.0819313,
0.14487
]
] |
[
[
-0.0177153,
0.0330394,
0.00890104
],
[
0.0330394,
0.0419539,
0.0570656
],
[
0.00890104,
0.0570656,
-1.99656e-7
]
] | true
| null | null | null | null | null | 1.239342
| 0.685354
| null |
CO_1018712178178068471851170
|
10187121781780684718511705066685481261664245001609330155891263541782120385320982431750204537007372666550273437678956657257455703653920150181286860058028887
|
11152899658340572441835082712183415431312055564708003299947610761678161357690323853294456277326671907012380799618085003715850209966934936018403178185743737
|
[
[
10.83423,
0.002508,
-0.004865
],
[
0.002503,
10.823498,
-0.000358
],
[
-0.004864,
-0.000362,
10.834714
]
] |
[
[
6.82215164,
9.38022012,
9.60753678
],
[
1.41468944,
1.3321559,
1.38746411
],
[
2.77517156,
2.77843425,
0.13888509
],
[
4.17727328,
4.11096456,
1.57114554
],
[
2.72545704,
0.01563766,
2.76191971
],
[
4.15863011,
1.3705092,
4.03944579
],
[
0.16809277,
2.7477481,
2.86401166
],
[
1.49699195,
4.13753195,
4.19543192
],
[
0.0014969,
-0.00050749,
5.49832305
],
[
1.44731665,
1.26325175,
6.86672801
],
[
2.7986661,
2.60712025,
5.49171538
],
[
4.19907286,
3.97795674,
6.85789442
],
[
2.76789413,
-0.01491848,
8.29829855
],
[
4.0872191,
1.41514016,
9.54668455
],
[
0.11303298,
2.49818816,
8.40750572
],
[
1.48941689,
4.07366644,
9.54872768
],
[
0.11463041,
5.37885905,
0.05813777
],
[
1.45212465,
6.80978537,
1.37876144
],
[
2.6769276,
8.20022035,
-0.01446323
],
[
4.10779113,
9.45017121,
1.50272034
],
[
2.84680657,
5.50746211,
2.8498787
],
[
4.15010338,
6.80366841,
4.25619224
],
[
0.12391249,
8.1757353,
2.78427156
],
[
1.40066934,
9.53622943,
4.11847906
],
[
0.13341168,
5.44821629,
5.70471295
],
[
1.46365515,
6.78615766,
6.98339094
],
[
2.70561013,
8.15697567,
5.52857471
],
[
4.14130822,
9.4738107,
6.90571525
],
[
2.89356004,
5.37526718,
8.27590741
],
[
4.16437037,
6.79391451,
9.61266181
],
[
-0.08294338,
8.15659437,
8.32071862
],
[
1.09778132,
9.76338579,
9.70395568
],
[
5.44453489,
0.00359566,
0.07460075
],
[
6.90811754,
1.30548073,
1.40190042
],
[
8.31237015,
2.66407875,
0.10770133
],
[
9.67205054,
4.03032992,
1.40024443
],
[
8.19247,
-0.01799309,
2.79978192
],
[
9.54478574,
1.41073633,
4.21520274
],
[
5.58656346,
2.73414372,
2.80250819
],
[
6.94884788,
4.02191192,
4.16681101
],
[
5.46536659,
0.03231687,
5.54929448
],
[
6.86787702,
1.29336069,
6.90311379
],
[
8.23332168,
2.75150418,
5.61134498
],
[
9.66098937,
4.01560601,
6.96632304
],
[
8.19319097,
-0.03892646,
8.35079519
],
[
9.74951931,
1.06006697,
9.82857572
],
[
5.49953262,
2.67271447,
8.22403322
],
[
6.86039825,
4.00265922,
9.65721155
],
[
5.53655018,
5.47756443,
0.19081959
],
[
6.90194454,
6.73929089,
1.58881783
],
[
8.19988166,
8.17796008,
0.23759741
],
[
9.68512502,
9.6382059,
1.32583588
],
[
8.27970993,
5.40303795,
2.88311047
],
[
9.64439566,
6.71382841,
4.24378182
],
[
5.45206595,
8.15709457,
2.84777638
],
[
6.8581415,
9.43849872,
4.186479
],
[
5.56297072,
5.38302253,
5.53323388
],
[
6.87320223,
6.72698536,
6.88996309
],
[
8.16086623,
8.06958268,
5.5425751
],
[
9.54028547,
9.48822477,
6.81630939
],
[
8.19043877,
5.38205347,
8.36844079
],
[
9.51342321,
6.72736302,
9.67529205
],
[
5.50085067,
8.08299243,
8.19552147
]
] |
[
true,
true,
true
] |
Si63
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 63
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_2270"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4682667042815748095807421
|
4682667042815748095807421532231275646120986603933149723035993056612500620364608770028342970643907786199647758491034653522337434101493559778875298042560810
| 2025-04-16T19:03:49
|
DS_yg0yzoiwoux8_0
| 1
|
VASP
|
DFT-PBE
| -958.3325
|
[
[
0.0325074,
0.067517,
0.029398
],
[
-0.0237689,
0.0213549,
-0.0844412
],
[
-0.00647947,
-0.00937369,
-0.00634783
],
[
-0.0268753,
0.0259374,
0.00739568
],
[
-0.0896084,
-0.00215764,
-0.0245513
],
[
0.0219248,
0.00432506,
-0.0596778
],
[
0.0349114,
-0.0577878,
-0.0395092
],
[
0.0212524,
-0.0208431,
-0.0288714
],
[
-0.0122637,
0.0656817,
0.0315262
],
[
-0.00365534,
0.0152015,
0.022764
],
[
-0.0160492,
0.0307965,
-0.0014433
],
[
0.0118844,
-0.0128785,
-0.0372942
],
[
-0.00277124,
-0.0118413,
0.021799
],
[
0.0433269,
-0.00344643,
0.00801535
],
[
0.00086146,
0.0109162,
0.0197198
],
[
-0.0123748,
-0.0268673,
0.000405547
],
[
0.00842587,
-0.0109757,
-0.0158848
],
[
0.00224615,
-0.0171505,
0.0321383
],
[
0.0286346,
0.00532174,
0.0398006
],
[
0.0198447,
-0.0445655,
0.0407929
],
[
0.00704898,
-0.00189963,
-0.0365783
],
[
-0.0055116,
-0.0310011,
0.0300788
],
[
-0.0181515,
0.00295332,
-0.0055548
],
[
-0.0386447,
0.0432415,
-0.0364179
],
[
-0.0733187,
0.0118909,
0.0222705
],
[
-0.0413419,
-0.0514779,
0.0140146
],
[
0.0170412,
0.0365745,
0.0363972
],
[
0.0462695,
0.0392352,
0.0152673
],
[
-0.00280407,
-0.00391897,
-0.0381775
],
[
0.0422297,
-0.00434569,
0.0108803
],
[
0.00291418,
-0.0293508,
0.050845
],
[
0.004192,
-0.0190163,
-0.0128551
],
[
-0.00778282,
-0.0762884,
0.0185475
],
[
0.0201557,
0.0339517,
0.0299494
],
[
0.0123492,
-0.0237685,
-0.0334659
],
[
0.0243148,
0.0364509,
-0.00195754
],
[
0.0269309,
-0.0199222,
-0.0037999
],
[
0.0493652,
-0.0631679,
-0.0259058
],
[
0.0137111,
0.0160032,
-0.00833107
],
[
-0.0285898,
-0.0173897,
-0.061601
],
[
0.000824258,
0.0256274,
0.0363219
],
[
0.0326214,
0.00211947,
-0.0780878
],
[
0.0155136,
0.000309067,
0.00926042
],
[
-0.0272299,
-0.0598208,
0.0370529
],
[
0.00386667,
-0.0221134,
0.0059197
],
[
-0.0529258,
-0.0100207,
0.0304739
],
[
-0.0116267,
-0.0390336,
-0.0347017
],
[
-0.00748442,
-0.0377935,
-0.0353214
],
[
-0.0618948,
-0.0229422,
0.00318872
],
[
0.0134177,
-0.0393438,
0.0253278
],
[
-0.00621016,
0.0402101,
0.0085633
],
[
-0.0359099,
0.00513928,
-0.0230159
],
[
0.0364387,
-0.00960925,
-0.0218869
],
[
-0.0350097,
0.0295908,
0.0115146
],
[
0.0157285,
-0.0691755,
0.00408912
],
[
-0.00861791,
-0.0105908,
-0.00298462
],
[
0.00787946,
-0.0201974,
-0.036934
],
[
0.0560564,
0.00448385,
0.00894074
],
[
-0.0392384,
0.0408926,
0.02895
],
[
0.0268749,
-0.0531679,
0.0257428
],
[
0.0191113,
-0.0427748,
0.0662732
],
[
0.0732947,
-0.00400273,
0.011763
],
[
0.0493588,
-0.00667263,
-0.012127
],
[
0.014878,
0.0496334,
-0.036196
],
[
-0.0209929,
0.0130639,
-0.0529284
],
[
0.0177858,
0.0430074,
0.0245104
],
[
0.01013,
0.0191275,
0.0209469
],
[
-0.000323866,
0.0434723,
-0.0559479
],
[
0.00376732,
-0.0317334,
-0.0315289
],
[
-0.016936,
-0.0123196,
-0.0231445
],
[
-0.0297702,
-0.00417985,
-0.0114929
],
[
-0.0208961,
0.0155201,
-0.0328226
],
[
0.0203323,
-0.049692,
0.00350058
],
[
0.0514452,
-0.0101897,
0.0181529
],
[
-0.01928,
0.0179065,
-0.0043444
],
[
0.0582774,
0.0264398,
0.0686602
],
[
0.0244426,
-0.0193352,
-0.0332867
],
[
-0.0177019,
0.0341463,
-0.00776137
],
[
0.014011,
0.0329251,
-0.0345813
],
[
-0.0154439,
0.00648259,
-0.00216485
],
[
-0.0152489,
0.0552646,
-0.000923392
],
[
0.0274233,
0.0478444,
0.0119403
],
[
-0.0229852,
-0.00338255,
0.0192489
],
[
-0.00431961,
-0.0308332,
-0.00653487
],
[
0.00707617,
0.0173296,
-0.02923
],
[
-0.0183532,
-0.0204138,
-0.0132753
],
[
-0.0260046,
0.0072035,
-0.00718171
],
[
-0.00180626,
-0.0530106,
0.0102748
],
[
-0.0632242,
-0.0154477,
0.0170807
],
[
0.0435057,
0.0126663,
-0.026163
],
[
-0.0107261,
0.0177663,
0.0237369
],
[
-0.0621595,
-0.0493265,
-0.00110418
],
[
0.00998811,
-0.00414056,
-0.014945
],
[
0.0646968,
0.0252276,
0.0431882
],
[
0.00144582,
-0.0283519,
0.0107639
],
[
-0.0393253,
0.0500816,
0.0288496
],
[
-0.0066431,
-0.0264755,
-0.0688947
],
[
0.0250118,
-0.00326798,
0.0128007
],
[
0.0124893,
-0.0100333,
-0.00550593
],
[
0.0550724,
-0.0528218,
-0.0339697
],
[
0.00308914,
-0.00804851,
-0.0318237
],
[
-0.00543579,
0.0170839,
0.0329606
],
[
-0.021827,
-0.0378156,
-0.00552926
],
[
-0.00501141,
-0.0185174,
0.0923457
],
[
-0.0310761,
0.0763378,
0.0216811
],
[
0.0187573,
0.0336686,
-0.0142277
],
[
0.0178721,
-0.0168786,
-0.00562955
],
[
-0.00373795,
-0.0215534,
0.0640961
],
[
-0.0176868,
0.0146963,
0.0387921
],
[
-0.00153094,
-0.0494979,
-0.00402399
],
[
0.0174945,
0.0196363,
0.0294529
],
[
-0.0449454,
-0.0279498,
-0.0218764
],
[
-0.0338834,
0.00284827,
-0.00703016
],
[
-0.0021956,
0.0211093,
0.0262891
],
[
-0.0147808,
-0.0146013,
-0.0181707
],
[
0.0362725,
0.000121824,
0.0570776
],
[
-0.0105836,
-0.0151838,
-0.0257354
],
[
0.0878518,
-0.0455684,
0.0227699
],
[
-0.0278724,
0.0323048,
0.00570097
],
[
0.0602132,
0.0208051,
-0.0728097
],
[
0.0207631,
-0.000251072,
-0.0331172
],
[
-0.00568805,
-0.00304286,
-0.00633517
],
[
-0.0553663,
0.0181315,
0.00668868
],
[
-0.0291821,
-0.0173242,
-0.0290436
],
[
-0.0121977,
0.0357771,
-0.0619138
],
[
0.0442317,
-0.00706321,
0.0275515
],
[
0.0167023,
0.0121574,
0.0100929
],
[
0.024031,
-0.0146158,
-0.0106901
],
[
0.0296406,
-0.0151738,
-0.0489783
],
[
0.0712811,
-0.0174383,
-0.00742412
],
[
0.000742757,
-0.0336061,
0.00981127
],
[
-0.012023,
-0.010839,
-0.00753253
],
[
0.0337597,
0.0366663,
-0.00516473
],
[
0.046629,
0.0273448,
0.0199165
],
[
0.03425,
0.0138329,
-0.0376464
],
[
-0.0275003,
0.00670996,
-0.03039
],
[
-0.0267154,
0.0331971,
0.0618821
],
[
-0.0512225,
0.0400617,
0.0243532
],
[
-0.00789947,
-0.0454655,
-0.0455482
],
[
-0.0226431,
-0.0118643,
-0.0198239
],
[
-0.0218382,
-0.0187504,
-0.0195753
],
[
0.00682605,
-0.00231662,
0.0220205
],
[
0.0087318,
0.016908,
0.0539598
],
[
0.019697,
-0.00943029,
-0.0511179
],
[
-0.0277598,
0.0416817,
0.0145969
],
[
-0.0197017,
0.0295862,
0.00322773
],
[
-0.0084298,
0.0267779,
-0.0119886
],
[
-0.00120052,
0.0195124,
-0.00935419
],
[
0.0714664,
-0.00631451,
-0.000629639
],
[
0.0071287,
0.00380291,
-0.023371
],
[
0.0060751,
0.00125608,
-0.0130476
],
[
-0.00908118,
-0.000302644,
0.00729255
],
[
0.00244901,
-0.00640867,
0.0323077
],
[
-0.0261529,
0.0181054,
0.0595142
],
[
0.0695326,
-0.0351223,
-0.0018755
],
[
-0.0243732,
0.0163813,
-0.0203047
],
[
0.0241759,
-0.0287227,
0.0380352
],
[
-0.00115892,
-0.0304334,
0.0185234
],
[
-0.00606172,
-0.0031237,
0.0136543
],
[
0.00626761,
-0.00796234,
-0.0481231
],
[
0.0128684,
0.0242965,
-0.00217907
],
[
-0.0706172,
0.0272816,
-0.047378
],
[
-0.0487198,
0.0426681,
-0.00403541
],
[
-0.0457296,
-0.00422719,
-0.0134635
],
[
0.017237,
0.0340343,
0.00225785
],
[
0.0486033,
0.00915954,
0.0238212
],
[
0.00962156,
0.0350486,
0.00660528
],
[
-0.0231515,
0.036529,
-0.0148852
],
[
-0.012554,
0.024383,
-0.0253082
],
[
0.0115592,
0.0231275,
-0.0278861
],
[
-0.00119668,
0.0035292,
-0.0149171
],
[
0.0243035,
-0.00196623,
0.0199697
],
[
-0.00193285,
0.0297482,
0.0331291
],
[
-0.0212772,
0.00377374,
-0.0126514
],
[
0.0426633,
0.0231647,
-0.0453858
],
[
0.00282919,
-0.0467087,
-0.0335029
],
[
-0.00461367,
0.0213353,
0.00858496
],
[
0.0348004,
-0.0121745,
-0.0179589
],
[
0.0265398,
0.0137188,
0.0750336
],
[
0.0107464,
0.00923005,
0.0468053
],
[
0.0159508,
-0.0495918,
0.00979963
],
[
-0.0111005,
0.00142694,
0.0212671
],
[
-0.0215491,
0.0225792,
-0.0109332
],
[
-0.0270709,
0.012529,
-0.0412327
],
[
-0.00685872,
0.00857864,
-0.00188152
],
[
0.0173604,
0.00103961,
-0.00163564
],
[
-0.0386548,
-0.015109,
0.00661122
],
[
-0.0331159,
-0.0215806,
0.0191365
],
[
-0.00634732,
0.0157018,
0.0140525
],
[
0.00441285,
0.00388327,
0.0075795
],
[
0.0130171,
-0.0185464,
-0.0143282
],
[
-0.00842342,
0.00582168,
0.042098
],
[
0.0260468,
0.0133331,
0.0270077
],
[
-0.0375847,
-0.0399692,
-0.014765
],
[
0.0189998,
-0.00431963,
0.0159751
],
[
0.0284485,
0.0161228,
0.00377458
],
[
-0.00395566,
0.0117668,
-0.0183795
],
[
-0.000130737,
-0.0207745,
-0.0446642
],
[
-0.0295271,
0.0596387,
0.0776183
],
[
-0.0468945,
0.0113715,
-0.0145683
],
[
0.0460859,
0.0293058,
-0.0106425
],
[
-0.0174587,
0.0172695,
0.0423464
],
[
0.00692888,
0.00494566,
0.0664214
],
[
0.00310217,
-0.0129368,
-0.0132372
],
[
-0.00487222,
0.00878353,
-0.0112195
],
[
0.0241917,
0.00564513,
0.00830906
],
[
0.000582675,
0.0188095,
-0.0141853
],
[
-0.0550647,
0.0288929,
0.0315442
],
[
-0.0320757,
0.0048746,
0.00376409
],
[
-0.0165711,
0.0113619,
-0.0287862
],
[
-0.00236083,
-0.00675184,
-0.0659354
],
[
0.0327464,
0.0082604,
-0.0120744
],
[
-0.0279001,
-0.038844,
0.00561022
],
[
0.0178653,
-0.00101393,
0.0392683
],
[
-0.0360415,
0.00339596,
0.0349768
],
[
0.018454,
0.0329808,
0.0179046
],
[
-0.020952,
-0.0121252,
0.0259788
],
[
-0.0146166,
-0.0238431,
-0.017682
],
[
0.0031407,
0.00848326,
0.0361968
],
[
-0.0353147,
-0.00405661,
0.0232533
],
[
-0.034043,
-0.0335757,
-0.021819
],
[
-0.0497591,
0.0382814,
-0.000646147
],
[
0.0144379,
0.0093014,
-0.032038
],
[
-0.0157878,
0.0110216,
-0.0473528
],
[
0.00402623,
0.0239107,
0.0225373
],
[
0.0488308,
-0.0560427,
0.0414967
],
[
0.00213129,
-0.0137851,
0.0120613
],
[
-0.0177103,
-0.0182562,
0.0232774
],
[
0.00375868,
-0.015874,
0.0364161
],
[
-0.0353161,
-0.0522438,
0.00937123
],
[
-0.0118186,
-0.0307668,
0.00201691
],
[
0.014974,
-0.0137615,
0.0149829
],
[
0.00544602,
-0.00102864,
-0.0513316
],
[
0.0100169,
0.0234606,
-0.0276927
],
[
0.00599592,
-0.0442802,
0.00816345
],
[
0.033757,
-0.020119,
0.00649035
],
[
-0.0243136,
-0.0242578,
0.00352107
],
[
0.0692784,
0.012831,
0.00691325
],
[
0.0360765,
0.0140413,
-0.0553829
],
[
-0.0236887,
0.0465335,
-0.0234385
],
[
-0.0431477,
-0.0027633,
0.00214159
],
[
0.0107145,
0.0198764,
0.00121629
],
[
0.00991801,
0.0287351,
0.0235319
],
[
0.0291348,
-0.0273152,
-0.0293067
],
[
-0.0583681,
0.0108207,
0.00702548
],
[
-0.0278474,
0.024926,
0.0272068
],
[
0.024094,
-0.0207643,
0.000123901
],
[
-0.0595292,
0.0382791,
0.0122766
],
[
-0.0216485,
-0.0725812,
-0.0389246
],
[
-0.0204818,
-0.0223963,
0.034031
]
] |
[
[
-0.00174042,
-0.00420591,
0.00308051
],
[
-0.00420591,
-0.00244141,
-0.000736326
],
[
0.00308051,
-0.000736326,
-0.00177298
]
] | true
| null | null | null | null | null | 0.102241
| 0.046901
| null |
CO_9322602236516800739419894
|
9322602236516800739419894071135270104956089477684524428428099129911227214032208003533031161171311191074676841505144103000396507650256921267944619694850197
|
2072814385641460441655264804031843454935904263113262024452036503978409471138070279402182651855697773812348639293896623824259967174373988937755742263371832
|
[
[
0,
16.42598265,
16.42598265
],
[
16.42598265,
0,
16.42598265
],
[
16.42598265,
16.42598265,
0
]
] |
[
[
3.27596431,
3.27167975,
3.27543785
],
[
3.29573298,
6.56089917,
6.59671685
],
[
3.29012975,
9.85743801,
9.84700603
],
[
3.29219958,
13.1350298,
13.14200624
],
[
3.31079725,
16.42502189,
16.43747525
],
[
6.56336126,
3.28484666,
6.58810109
],
[
6.56412343,
6.58851749,
9.86266705
],
[
6.56476848,
9.86191376,
13.15051178
],
[
6.57661112,
13.12508387,
16.41871136
],
[
6.56791783,
16.42523839,
19.7173859
],
[
9.85736672,
3.27184319,
9.85939171
],
[
9.86169546,
6.57599087,
13.15159392
],
[
9.86392873,
9.86018131,
16.42528093
],
[
9.83898013,
13.14508234,
19.71325608
],
[
9.85830546,
16.41321523,
22.98556528
],
[
13.15131764,
3.28480099,
13.1476011
],
[
13.1410693,
6.5706907,
16.4353655
],
[
13.13562557,
9.85655084,
19.70655642
],
[
13.13644112,
13.13769426,
22.998597
],
[
13.1359986,
16.43854015,
26.27262616
],
[
16.42411387,
3.28079913,
16.4404523
],
[
16.42794818,
6.58071153,
19.69632352
],
[
16.42865319,
9.8644859,
22.99719865
],
[
16.43663753,
13.13561325,
26.29566573
],
[
16.44897163,
16.42235431,
29.56231371
],
[
6.58492693,
6.58618878,
3.27996781
],
[
6.56619129,
9.85277171,
6.55694856
],
[
6.5612065,
13.13074459,
9.84791159
],
[
6.57004614,
16.42832483,
13.1562911
],
[
6.56040951,
19.72102245,
16.42384267
],
[
9.855095,
6.57714135,
6.5591659
],
[
9.85941372,
9.85725403,
9.8605141
],
[
9.85848122,
13.16533919,
13.13440873
],
[
9.85027956,
16.41975129,
16.42042788
],
[
9.84921582,
19.72306946,
19.72538437
],
[
13.13507858,
6.56206936,
9.86030368
],
[
13.13526387,
9.86191901,
13.14281539
],
[
13.12562872,
13.1562612,
16.44394151
],
[
13.13465824,
16.42210563,
19.71403779
],
[
13.14413078,
19.71776468,
23.01647783
],
[
16.42421324,
6.56241003,
13.12699289
],
[
16.41867342,
9.85525828,
16.4439282
],
[
16.42080649,
13.143024,
19.71101492
],
[
16.43786652,
16.45125189,
22.991067
],
[
16.4210882,
19.72162085,
26.28839116
],
[
19.72964626,
6.57623233,
16.42238979
],
[
19.7170858,
9.86667664,
19.71938396
],
[
19.71625185,
13.15145282,
23.00806871
],
[
19.72500082,
16.43246976,
26.27990106
],
[
19.71264635,
19.72324439,
29.55859947
],
[
9.85927624,
9.85165622,
3.28548398
],
[
9.8683741,
13.14269712,
6.57085742
],
[
9.84199101,
16.43344514,
9.86204434
],
[
9.87722212,
19.70810144,
13.14297767
],
[
9.85808338,
23.01215024,
16.42502961
],
[
13.14357624,
9.86166852,
6.57225905
],
[
13.13632187,
13.14272701,
9.86632594
],
[
13.13052087,
16.42731233,
13.13378487
],
[
13.15273668,
19.69594737,
16.42039355
],
[
13.14455818,
23.01203082,
19.71052165
],
[
16.42043067,
9.87440128,
9.84110943
],
[
16.4039945,
13.14518615,
13.13576552
],
[
16.41577029,
16.43306619,
16.42842059
],
[
16.42034197,
19.69837628,
19.71990384
],
[
16.43248471,
22.99538391,
23.01484213
],
[
19.70047831,
9.84033429,
13.133867
],
[
19.71072336,
13.14321963,
16.42357033
],
[
19.7146996,
16.4134672,
19.7256168
],
[
19.71035772,
19.72235213,
22.99980299
],
[
19.71574675,
23.00207339,
26.28604931
],
[
23.00280287,
9.86888117,
16.42794785
],
[
23.00346582,
13.13988877,
19.72558033
],
[
22.98961182,
16.4439921,
22.99597426
],
[
22.98206786,
19.71246024,
26.2747617
],
[
23.0047822,
22.9898495,
29.56230698
],
[
13.12189066,
13.13626306,
3.26095769
],
[
13.12494704,
16.43358673,
6.57825092
],
[
13.14504078,
19.70150953,
9.85511258
],
[
13.14074998,
22.98479194,
13.15582
],
[
13.14955973,
26.27936262,
16.42625154
],
[
16.42806661,
13.12036879,
6.56792128
],
[
16.41916275,
16.41596641,
9.85277861
],
[
16.44395941,
19.71758761,
13.13507431
],
[
16.43170858,
23.01036933,
16.435229
],
[
16.42657891,
26.27510287,
19.71816137
],
[
19.71511402,
13.14973795,
9.86194135
],
[
19.72167473,
16.42063041,
13.15396009
],
[
19.71315523,
19.73193193,
16.4190908
],
[
19.72853882,
22.99835471,
19.70466496
],
[
19.70634025,
26.27836868,
23.00061723
],
[
23.0016041,
13.13504918,
13.14054269
],
[
23.01779848,
16.44325802,
16.43034588
],
[
22.99675564,
19.71237943,
19.71731428
],
[
22.98614774,
22.99380192,
22.97968987
],
[
23.00036805,
26.28804424,
26.27674037
],
[
26.29731211,
13.12852856,
16.41133889
],
[
26.28381669,
16.43645356,
19.72801844
],
[
26.27698348,
19.72196612,
22.99599068
],
[
26.27984587,
23.00521223,
26.28809533
],
[
26.26580822,
26.29633756,
29.58056955
],
[
16.41972698,
16.42994065,
3.29013681
],
[
16.42858945,
19.70567615,
6.5636768
],
[
16.42572723,
23.00810304,
9.8610256
],
[
16.42227646,
26.28928917,
13.11230067
],
[
16.43747033,
29.54937152,
16.42235826
],
[
19.69998241,
16.41303585,
6.5820013
],
[
19.70650221,
19.71464424,
9.85512046
],
[
19.71594961,
22.99714395,
13.12795628
],
[
19.72114187,
26.27663475,
16.4104169
],
[
19.70689791,
29.58177637,
19.71968143
],
[
22.99288913,
16.42248999,
9.85237322
],
[
23.01714324,
19.71499855,
13.14508661
],
[
23.00667858,
22.99876356,
16.42339227
],
[
22.99441231,
26.28085623,
19.71080697
],
[
23.00365209,
29.56728832,
23.00370219
],
[
26.28076507,
16.42676896,
13.12080408
],
[
26.29073564,
19.71464408,
16.43596275
],
[
26.25260978,
23.01725954,
19.7097833
],
[
26.29265403,
26.27117328,
23.00250342
],
[
26.27103809,
29.56053117,
26.30071262
],
[
29.56486204,
16.42815696,
16.43468333
],
[
29.57172564,
19.71268347,
19.71482887
],
[
29.59080294,
22.99579965,
22.99838674
],
[
29.57727532,
26.29262758,
26.29344248
],
[
29.57315601,
29.55533875,
29.5831031
],
[
32.84050194,
16.42900914,
16.41844
],
[
32.85132387,
19.71446684,
19.71439276
],
[
16.43020183,
6.58653011,
23.00091109
],
[
32.84952374,
26.29121298,
26.29346695
],
[
32.83968918,
29.57274274,
29.57378053
],
[
3.28222096,
0.01375709,
3.28369602
],
[
19.71243495,
19.70944837,
6.57054878
],
[
19.70021631,
22.98197522,
9.87153462
],
[
3.27672696,
9.84567569,
13.11925215
],
[
19.70478964,
29.55353797,
16.44240288
],
[
23.00647391,
16.41910115,
6.59291752
],
[
6.58021071,
3.28194829,
9.83059549
],
[
6.59330254,
6.55649734,
13.12433205
],
[
6.58061873,
9.8799871,
16.43982532
],
[
6.57603226,
13.1467338,
19.71971346
],
[
9.86317889,
16.42879461,
26.2826143
],
[
26.28094625,
19.70363949,
13.13797925
],
[
26.26464264,
22.99539229,
16.41609667
],
[
26.27053628,
26.28337121,
19.72509921
],
[
9.86477286,
13.12508124,
22.98647955
],
[
13.15019377,
16.41615778,
29.56452235
],
[
29.57226934,
19.70149573,
16.42703638
],
[
29.55342841,
22.99036199,
19.71437699
],
[
29.55083885,
26.28597703,
22.99617926
],
[
29.57229381,
29.56900796,
26.29521369
],
[
3.28644868,
19.7068851,
16.42720556
],
[
3.29062942,
6.57088157,
3.28560242
],
[
19.70415921,
9.84896056,
22.98234956
],
[
3.30269217,
13.12834738,
9.84866045
],
[
19.70399511,
16.43493185,
29.56381932
],
[
6.58287056,
19.70444436,
19.71396913
],
[
6.56203963,
6.59184457,
6.55851707
],
[
6.57349133,
9.86192739,
9.85972762
],
[
6.56854021,
13.13948797,
13.1412242
],
[
6.5689231,
16.43562142,
16.44808792
],
[
9.85001461,
19.69748106,
22.99549281
],
[
9.88138676,
6.56235632,
9.87198075
],
[
9.8723666,
9.85005371,
13.14647592
],
[
9.87187349,
13.13699484,
16.42394681
],
[
9.84977282,
16.41583517,
19.70468648
],
[
13.12854679,
3.28553737,
9.84788991
],
[
13.14312403,
6.5548342,
13.14409497
],
[
13.14912148,
9.83565223,
16.42972317
],
[
13.15306274,
13.1286897,
19.72790494
],
[
13.14497622,
16.41893245,
22.99581788
],
[
16.43156584,
3.28595656,
13.14617368
],
[
16.41677589,
6.57208658,
16.41184546
],
[
16.42487045,
9.84655054,
19.70382395
],
[
16.43834353,
13.15169921,
23.00246712
],
[
16.41505954,
16.42281851,
26.29370316
],
[
22.99779294,
6.59358638,
16.42991585
],
[
6.57231359,
9.85249855,
3.28653196
],
[
6.5688684,
13.1478672,
6.57996005
],
[
22.98851588,
16.41267038,
26.26321029
],
[
23.00145561,
19.70014552,
29.54523989
],
[
9.85947548,
6.5953231,
3.28513592
],
[
9.8639744,
9.85640777,
6.56940405
],
[
9.86478026,
13.13788332,
9.85826341
],
[
9.85880662,
16.41930187,
13.15070659
],
[
9.85384006,
19.70362175,
16.4313477
],
[
13.13180144,
6.57067477,
6.5703019
],
[
13.15164517,
9.8603367,
9.85533942
],
[
13.1489638,
13.15468809,
13.14636422
],
[
13.1408896,
16.41286437,
16.41533155
],
[
13.13773384,
19.70508399,
19.70930941
],
[
16.42654918,
6.57568995,
9.85488459
],
[
16.4308477,
9.85623431,
13.12103141
],
[
16.41658929,
13.13934523,
16.41388557
],
[
16.43198191,
16.44129002,
19.72336677
],
[
16.42384826,
19.72608658,
22.99786243
],
[
19.7078084,
22.99024176,
29.56374409
],
[
19.70729739,
9.85729379,
16.42758829
],
[
19.71120957,
13.14515543,
19.72308555
],
[
19.72067471,
16.41113373,
22.97083643
],
[
19.72052244,
19.69751046,
26.27932467
],
[
9.84388854,
26.26355244,
16.43139731
],
[
26.28916384,
13.13502109,
19.68526883
],
[
26.27610978,
16.42990058,
22.98158658
],
[
9.85742322,
19.71102609,
9.86138254
],
[
9.8567854,
22.98664496,
13.15275179
],
[
13.13920085,
26.28129924,
19.70184643
],
[
13.13635324,
13.1319381,
6.56866357
],
[
13.15790331,
16.41226367,
9.83945402
],
[
13.15549772,
19.70908585,
13.13409532
],
[
13.15118525,
22.99031961,
16.44424276
],
[
16.43276182,
9.85071042,
6.59196612
],
[
16.41992557,
13.14820705,
9.85858257
],
[
16.43900008,
16.44159768,
13.1411061
],
[
16.41844854,
19.71577895,
16.41920562
],
[
16.44611647,
22.99774104,
19.70752588
],
[
19.71302595,
26.26810096,
26.27185611
],
[
19.72318329,
13.13421721,
13.13031702
],
[
19.71654571,
16.43783958,
16.43317214
],
[
19.72113957,
19.70361124,
19.69696101
],
[
19.72619253,
22.99314899,
22.99386746
],
[
23.0096576,
26.28713457,
29.57132764
],
[
23.01802565,
13.13435091,
16.43526103
],
[
22.99694586,
16.42866846,
19.72646389
],
[
23.00145397,
19.71656214,
23.00710073
],
[
22.99272619,
22.98798351,
26.27112417
],
[
29.54710523,
13.16134817,
16.41495063
],
[
13.1385737,
16.42321454,
3.28827065
],
[
29.57492624,
19.71978393,
22.99054498
],
[
29.56509759,
22.99920164,
26.27908535
],
[
13.1568596,
26.28648213,
13.14813494
],
[
16.43261152,
13.15252084,
3.28700667
],
[
16.41301434,
16.42997942,
6.5638795
],
[
16.42069644,
19.71704276,
9.86797232
],
[
16.42619537,
22.99946412,
13.1578082
],
[
16.42839021,
26.30758919,
16.43163779
],
[
19.69357151,
13.14831957,
6.57420471
],
[
19.7240767,
16.43271435,
9.85420504
],
[
19.69893624,
19.70908897,
13.13228091
],
[
19.70537391,
23.00226147,
16.44268163
],
[
19.71512585,
26.26961347,
19.7156252
],
[
23.00834204,
29.56067095,
26.28023204
],
[
22.99652256,
16.41813366,
13.1472688
],
[
22.99516626,
19.71537454,
16.41710769
],
[
22.99200114,
23.00359953,
19.70745081
],
[
23.01364533,
26.2775758,
22.99862246
],
[
26.29089809,
29.5525851,
29.54916077
],
[
26.26631579,
16.43860865,
16.42046418
],
[
26.30715423,
19.70553669,
19.7130248
],
[
26.29699345,
23.01643676,
23.01699081
],
[
26.29365585,
26.29181285,
26.28749742
]
] |
[
true,
true,
true
] |
Pb125Te125
|
PbTe
|
AB
|
[
"Pb",
"Te"
] |
[
0.5,
0.5
] |
[
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 250
| 2
| 0
|
[
0,
0,
0
] |
[
"PbTe_Fan_2021_3",
"PbTe_Fan_2021_251"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4679715242342584186674034
|
4679715242342584186674034322184205820482212881574702036516263548758569072416846427041711894378902421591870421809687119311073347623919960378208334805538592
| 2025-04-16T16:56:02
|
DS_yg0yzoiwoux8_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -267.8454
|
[
[
1.32213,
0.31124,
0.055777
],
[
-1.42477,
0.315328,
-0.23107
],
[
-0.50911,
0.456103,
0.00392729
],
[
1.71175,
-0.754135,
0.139968
],
[
1.18546,
-0.635872,
-0.317108
],
[
-0.0717901,
-0.304393,
0.41145
],
[
0.530899,
0.0371315,
-0.139417
],
[
-1.31797,
0.759073,
-0.0662577
],
[
-0.275086,
-0.745923,
0.242498
],
[
0.985717,
0.575372,
0.268239
],
[
-0.727837,
-1.23941,
-0.293769
],
[
-0.963785,
-1.0154,
-0.326897
],
[
0.972708,
-0.179843,
-0.210072
],
[
0.588936,
-0.186679,
0.093687
],
[
0.175331,
0.467299,
0.023606
],
[
-0.255874,
-0.418621,
0.130653
],
[
0.305595,
-0.00465745,
-0.0519035
],
[
-0.560866,
-0.297397,
-0.130862
],
[
0.634689,
-0.138779,
-0.00748965
],
[
-0.947452,
0.902687,
-0.204002
],
[
-0.688223,
0.0443258,
-0.121161
],
[
-0.0441213,
0.950717,
-0.0212222
],
[
0.3951,
-0.0657149,
-0.165424
],
[
-2.24675,
-0.627397,
0.484349
],
[
-0.0524895,
-0.864549,
0.201438
],
[
-0.0510173,
-0.455278,
0.0329241
],
[
1.13279,
-0.341826,
-0.341593
],
[
-0.567697,
0.809955,
0.579235
],
[
0.0484449,
0.679711,
0.0960765
],
[
-0.239977,
-0.0997473,
-0.0593721
],
[
-1.01068,
0.331283,
-0.112431
],
[
0.18777,
-1.10768,
-0.0767132
],
[
0.103777,
1.16183,
0.115932
],
[
-0.13984,
-2.0367,
0.0820241
],
[
-0.455214,
1.28886,
0.142913
],
[
2.30371,
-0.0309591,
0.00861035
],
[
-0.590655,
-0.321529,
0.269696
],
[
1.1643,
0.396296,
-0.0946594
],
[
0.0388249,
-0.143013,
-0.148508
],
[
-0.398296,
-1.17278,
0.0459666
],
[
0.301591,
-0.223218,
-0.228002
],
[
0.751663,
0.0721065,
0.10495
],
[
-0.553571,
-0.108728,
-0.0852316
],
[
-0.164813,
-0.683323,
0.226874
],
[
0.793094,
1.68662,
-0.145424
],
[
0.0544291,
-0.627751,
-0.0317926
],
[
1.41577,
-0.221558,
-0.0565336
],
[
-1.0746,
1.93238,
0.0470238
],
[
0.717099,
0.165082,
-0.0952628
],
[
-1.43961,
-0.301672,
-0.199762
],
[
-0.402162,
1.0363,
0.579075
],
[
-0.106192,
-0.727727,
-0.243444
],
[
0.824478,
1.47858,
-0.118044
],
[
-0.0879754,
0.391871,
-0.430259
],
[
-0.997269,
-0.839299,
0.0659777
],
[
0.0513425,
0.288334,
0.219038
],
[
-0.952883,
-0.223346,
0.107952
],
[
0.0383731,
0.408116,
0.206696
],
[
-1.06985,
0.0476777,
-0.391721
],
[
1.65264,
0.150622,
0.158852
]
] |
[
[
-0.100922,
-0.108291,
-0.096343
],
[
-0.108291,
-0.0841395,
-0.0590871
],
[
-0.096343,
-0.0590871,
-0.0977985
]
] | true
| null | null | null | null | null | 2.382458
| 1.0436
| null |
CO_1236326259686096074110229
|
12363262596860960741102291158896553143755478767921727777222502787733677078347901442605466153688652471269727665127816371392027051882845564003792958397060545
|
2008058862794925041775616084318028500925521769715958725074937861546671631107892747925319090179149108429705695133209402739655850546141016022037654644898803
|
[
[
20.31690006012506,
0,
0
],
[
0,
19.54989644905522,
0
],
[
0,
0,
15.000007948190452
]
] |
[
[
20.132800501920244,
19.451499670374027,
7.413860317840296
],
[
2.2874899362195107,
19.472300112655585,
7.5813508102459615
],
[
3.226069768297108,
1.996909504799578,
7.374240331033046
],
[
5.449669148897543,
2.0503896808278452,
7.181349650172214
],
[
20.222985189597132,
3.9705399055102646,
6.866149199259421
],
[
2.2292596689571864,
3.9913606646918804,
6.617919346014818
],
[
3.357690773646622,
5.907620203012787,
7.233840393167552
],
[
5.759770057895244,
5.831639060167931,
6.907839478182797
],
[
20.27321466161578,
7.937010335938487,
7.086849652922553
],
[
2.2359297072469255,
7.944279722779998,
7.0923006772086845
],
[
3.4988404051243354,
10.00420006142605,
7.569839254671893
],
[
5.8227402579415966,
9.824879038115373,
7.379280953937963
],
[
20.108464919028226,
11.796900340341299,
7.39864905476528
],
[
2.0837906645266906,
11.809299744447992,
7.357789737054363
],
[
3.331179250758165,
13.656301002153938,
7.799930179542817
],
[
5.63166997132615,
13.694600390457278,
7.4558004946344125
],
[
0.02329942098895142,
15.78739956847063,
7.6792904586758
],
[
2.34883072088104,
15.732899484059345,
7.87682964627039
],
[
3.5538707606271895,
17.64329962840291,
7.882810941648092
],
[
5.8895909858994315,
17.59559961044175,
7.737500409038064
],
[
6.857540928703946,
0.14258400462195767,
7.772339829261166
],
[
9.119250750437164,
19.43099991821336,
7.485030418750915
],
[
10.190800630028267,
1.9407596881034104,
7.690009655147522
],
[
12.568300528584151,
1.9125699892699868,
7.602870470789645
],
[
6.782049423150538,
3.9352006895456833,
7.443730224308692
],
[
9.074200056243843,
3.940340865260895,
7.231260146859916
],
[
10.070999997133734,
5.9055803862467515,
7.8341093005139655
],
[
12.364400119580734,
5.685660101545927,
7.178779562314607
],
[
6.806689759543459,
7.720499227067752,
7.639209278237185
],
[
9.088850572877199,
7.920399238449328,
7.406580772548754
],
[
10.210300790705974,
9.849060212566933,
7.9326706460856435
],
[
12.417500369577878,
9.697010564206964,
7.654229562451636
],
[
6.788179031898679,
11.724200376856151,
7.925210280383566
],
[
9.00214007511059,
11.819600412778476,
7.467580233289273
],
[
10.135999855496092,
13.643999119167532,
7.500930424737968
],
[
12.298099979614529,
13.61690043786734,
7.606840393061395
],
[
6.819909966412582,
15.576900230327688,
8.00211990556117
],
[
8.954519293059663,
15.58579903255402,
7.438159330312206
],
[
10.20210088984171,
17.48140034689379,
7.89502952534425
],
[
12.508800455068068,
17.64170068836818,
7.745050169100407
],
[
13.558300403023917,
19.533397094516392,
7.212820528365347
],
[
15.755500003686228,
0.038439574913756616,
7.6540101399309854
],
[
16.990700481571633,
2.003429198028872,
7.3788096018565685
],
[
19.254899123562215,
2.0262308549663506,
7.446639604397301
],
[
13.564200430801378,
3.729839495427945,
7.066790777493191
],
[
15.764699496033451,
3.9500299948995687,
7.646960175610122
],
[
16.751200800282867,
5.929540106487655,
7.221550700321183
],
[
19.16510045698647,
5.791789492390001,
7.415619761385503
],
[
13.513999402442817,
7.6463100348082005,
7.677559458790677
],
[
15.945200931237622,
7.909109137085917,
7.949840458326454
],
[
16.996600509349093,
9.588959194617201,
6.793040866083066
],
[
19.09859917970967,
9.819779496200281,
7.740509341936968
],
[
13.539200485277394,
11.585600516335987,
7.577299620373972
],
[
15.922200168679552,
11.549999212360628,
7.649180812786695
],
[
17.052100185243336,
13.660600058206661,
7.250930969498128
],
[
19.228099100692905,
13.805000393693993,
7.784869261528245
],
[
13.567099652439959,
15.601000137179005,
7.353949842943
],
[
15.786499529797965,
15.482099542957137,
7.695759337864539
],
[
16.794500177691003,
17.5401994873578,
7.571129377825712
],
[
18.9353996165967,
17.58580076954275,
7.967571017008925
]
] |
[
true,
true,
true
] |
Si60
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 60
| 1
| 0
|
[
0,
0,
0
] |
[
"Silicene_Fan_2021_446"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4679657533961914840461877
|
4679657533961914840461877418285902166632347244737487557570205983998290032444569092335574902133920341821549321786130059242563546454090842666312967751542744
| 2025-04-16T18:45:21
|
DS_yg0yzoiwoux8_0
| 1
|
VASP
|
DFT-PBE
| -933.59
|
[
[
0.300464,
-0.0135473,
-0.383307
],
[
-0.0286845,
-0.203266,
0.298791
],
[
0.252758,
-0.122577,
0.262831
],
[
0.182021,
0.124394,
0.287382
],
[
1.17766,
0.082863,
0.291505
],
[
-0.65132,
0.434566,
-0.349893
],
[
-0.363195,
0.43913,
-0.398077
],
[
-0.269699,
-0.558807,
0.284799
],
[
-0.63299,
-0.321959,
-0.0956226
],
[
-0.166878,
0.726054,
0.7719
],
[
-0.154309,
0.497246,
-0.264456
],
[
1.12127,
0.138781,
-0.416216
],
[
-0.555674,
-0.197389,
-0.106507
],
[
0.295656,
-0.0441427,
-0.432075
],
[
-0.851763,
-0.12817,
-0.815445
],
[
-0.176156,
0.272519,
-0.455115
],
[
0.0384603,
0.0463083,
-0.313817
],
[
0.303631,
0.77,
0.292874
],
[
-0.389407,
0.0427672,
-0.362407
],
[
-0.134285,
-0.325112,
-0.140642
],
[
0.317744,
-0.270807,
-0.617371
],
[
0.231375,
0.409468,
-0.218029
],
[
-1.02575,
0.346544,
0.327709
],
[
0.989471,
0.50534,
0.0596508
],
[
1.35167,
-0.363076,
-0.341831
],
[
-1.17029,
0.374832,
-0.0130908
],
[
0.541658,
-1.24478,
0.000964794
],
[
0.191771,
0.323527,
0.145825
],
[
-0.205248,
-0.254197,
-0.0806549
],
[
-0.000873206,
-0.702772,
0.452128
],
[
-0.142769,
-1.06387,
0.804532
],
[
-0.200183,
0.123316,
-0.20849
],
[
0.336101,
-0.00443165,
0.0254384
],
[
0.0868073,
1.73036,
0.449215
],
[
-0.155376,
0.112801,
0.0419362
],
[
-0.200167,
0.117093,
-0.935113
],
[
-0.285518,
-0.128118,
0.24961
],
[
0.279291,
1.40015,
0.282229
],
[
-0.247376,
-0.496406,
0.17188
],
[
-0.897243,
0.45956,
0.149135
],
[
1.01387,
-0.0486467,
0.366956
],
[
-0.0381184,
-0.326515,
-0.0814833
],
[
-0.091604,
-0.128456,
0.624432
],
[
-0.0398772,
1.15976,
0.616512
],
[
0.628122,
0.237589,
0.181047
],
[
-0.643934,
0.384042,
0.466184
],
[
0.00601587,
-0.121516,
-1.37306
],
[
-0.232444,
-0.259145,
-0.433551
],
[
-0.0186422,
0.979777,
0.155005
],
[
-0.527489,
-0.10122,
-0.184945
],
[
-1.09426,
1.06432,
-0.0944999
],
[
0.473968,
-0.120071,
-0.126133
],
[
0.112959,
-0.113158,
0.651076
],
[
-0.00723545,
0.312718,
0.0835874
],
[
-0.891899,
0.00739833,
-0.638276
],
[
0.272671,
-0.299756,
0.369915
],
[
-0.311744,
-0.610611,
-0.318543
],
[
0.218159,
-0.917884,
0.0719262
],
[
-0.119194,
0.373949,
-0.254818
],
[
0.874637,
-2.37592,
0.5484
],
[
-0.115324,
0.465096,
-0.523979
],
[
0.101288,
0.116271,
-0.00634129
],
[
-0.495859,
1.35969,
0.0856871
],
[
0.3195,
1.68372,
0.0437401
],
[
-1.32827,
0.165618,
-0.00597647
],
[
-0.312189,
-0.000664018,
0.399642
],
[
-0.442143,
-0.488976,
-0.0676538
],
[
0.442533,
0.0146618,
0.848181
],
[
1.31692,
-0.196485,
0.153602
],
[
-0.28658,
-1.2931,
-0.394451
],
[
-0.0710747,
0.0669807,
-0.50874
],
[
0.421643,
0.460897,
0.375247
],
[
0.294081,
-0.427403,
-0.0170746
],
[
0.0245163,
0.333649,
0.159815
],
[
0.51467,
-0.124309,
-0.127631
],
[
-0.331456,
0.459745,
-0.731962
],
[
-0.891432,
0.199108,
0.188666
],
[
-0.367543,
0.582824,
0.204382
],
[
-0.238987,
-0.46102,
0.247377
],
[
0.197346,
-0.362446,
0.440712
],
[
-0.0582489,
0.0511605,
0.620129
],
[
-2.07346,
0.00667814,
-0.536653
],
[
0.108299,
0.157185,
-0.668526
],
[
0.38087,
0.0349932,
0.404123
],
[
0.190697,
-0.8129,
0.0547314
],
[
0.150817,
-0.307893,
0.169602
],
[
0.398229,
0.210169,
0.228838
],
[
-0.232996,
0.321602,
-0.0340993
],
[
-0.763888,
-0.401984,
0.290082
],
[
0.162383,
0.221049,
0.225435
],
[
-0.0808866,
0.18076,
0.108681
],
[
0.273727,
0.14316,
-0.880113
],
[
-0.208479,
-0.862863,
0.238515
],
[
0.330002,
0.313363,
0.30062
],
[
-0.0854101,
-0.740178,
0.276379
],
[
0.0578237,
-0.00239784,
1.23155
],
[
0.0642942,
-0.261058,
-0.96994
],
[
-0.104529,
-0.0121762,
0.435806
],
[
0.815281,
0.450893,
0.769331
],
[
0.448046,
0.432613,
-0.36004
],
[
-0.295795,
0.535307,
-0.0471504
],
[
0.387807,
-0.473325,
0.710795
],
[
0.259648,
-0.0606315,
0.00220449
],
[
0.0428583,
-1.03845,
-0.398995
],
[
0.13905,
0.0456692,
-0.91707
],
[
0.0106284,
-0.363602,
-0.305268
],
[
0.474989,
0.396903,
0.309182
],
[
0.186749,
-0.0796418,
0.0471033
],
[
-0.100646,
1.13678,
-0.110992
],
[
0.810622,
0.0795085,
-0.514872
],
[
0.321375,
-0.678599,
0.718469
],
[
0.700221,
0.270564,
-0.788444
],
[
0.247885,
0.296897,
0.2581
],
[
0.120371,
0.651723,
-0.848143
],
[
0.230084,
0.542171,
-0.487343
],
[
-0.799308,
-0.627652,
-0.123917
],
[
-0.267253,
-0.126349,
0.590192
],
[
-0.0759337,
-0.267131,
-0.21663
],
[
-0.0071018,
-0.547337,
-0.0283339
],
[
-1.21566,
-0.411816,
-0.189086
],
[
-0.0031362,
0.130178,
0.598564
],
[
0.109987,
0.00290334,
-0.636848
],
[
-0.160423,
0.347558,
-0.0064815
],
[
0.266673,
0.0870025,
0.0233966
],
[
-0.0973514,
0.402525,
0.202804
],
[
-1.84232,
0.274288,
0.295558
],
[
-0.420055,
0.348272,
0.442993
],
[
-0.350366,
-0.41863,
0.363211
],
[
0.602494,
-0.472242,
-0.134159
],
[
0.0696933,
1.42268,
-0.280403
],
[
0.229923,
-0.665024,
-0.325732
],
[
-0.112129,
0.349892,
-0.27674
],
[
-0.322646,
-0.542192,
-0.0404682
],
[
-0.0359974,
-0.076736,
-0.485437
],
[
0.051778,
-0.373626,
0.00266924
],
[
-0.0339879,
0.0841938,
-0.0537498
],
[
-0.353042,
-0.134288,
-0.116781
],
[
-0.937974,
0.107475,
0.106959
],
[
-0.000832833,
-0.0621645,
0.0931775
],
[
-0.316084,
-0.915938,
-0.253599
],
[
0.241476,
0.134073,
-0.000750177
],
[
-0.0470345,
-0.160849,
-0.075019
],
[
0.0825573,
-0.197383,
0.206684
],
[
0.254245,
0.574209,
0.113707
],
[
0.160392,
0.41385,
0.903028
],
[
-0.748776,
-0.321473,
-0.507009
],
[
0.125048,
-0.253489,
1.06903
],
[
0.599486,
-0.175186,
0.195596
],
[
-0.054924,
-0.0363485,
-0.0889485
],
[
0.219741,
0.177829,
0.209173
],
[
-0.229195,
0.281785,
0.246637
],
[
-0.267101,
0.401317,
-0.466788
],
[
0.678419,
0.321656,
1.14268
],
[
0.312041,
-0.364428,
0.12456
],
[
-0.106569,
-0.102174,
-0.519786
],
[
0.170132,
-0.262577,
0.0416779
],
[
-0.163429,
-0.0260201,
0.106174
],
[
-0.184528,
-0.104784,
-0.573432
],
[
-0.223983,
-0.0544756,
0.144528
],
[
0.331315,
-0.0187861,
-0.797253
],
[
0.809943,
0.0154424,
-0.0974702
],
[
0.0850667,
-0.350639,
-0.0325655
],
[
-0.487352,
0.323739,
-0.30601
],
[
-0.0436839,
-1.61596,
-0.0572916
],
[
0.234279,
0.170943,
0.242238
],
[
-0.0556109,
-0.0627666,
-0.131286
],
[
-0.474419,
0.0122671,
0.515081
],
[
0.564126,
-1.43752,
0.20784
],
[
-0.341627,
-0.100602,
-0.0225832
],
[
0.219733,
0.112562,
0.187356
],
[
0.0364243,
0.0660572,
0.169763
],
[
-0.136026,
0.608529,
0.0313556
],
[
0.046848,
-0.779271,
0.461306
],
[
0.648671,
-1.23889,
0.279867
],
[
-0.230263,
-0.0278848,
0.0647101
],
[
0.184342,
0.356894,
-0.0390656
],
[
-0.131254,
0.266478,
0.303833
],
[
-0.0242426,
0.15164,
-0.33955
],
[
0.168534,
0.735795,
0.0330861
],
[
0.702229,
-0.321807,
-0.477948
],
[
0.268875,
-0.639972,
0.135654
],
[
-0.00335697,
0.955949,
0.165453
],
[
-0.395577,
-0.221585,
-0.201948
],
[
-0.246448,
0.502507,
-0.440587
],
[
-0.362069,
0.0104717,
0.180569
],
[
-0.223358,
0.0680048,
-0.152802
],
[
0.0607352,
-0.0727106,
-0.40178
],
[
0.257727,
-0.0535786,
0.210705
],
[
0.0622948,
-0.618814,
-0.350445
],
[
-0.164802,
0.110314,
0.13407
],
[
0.453834,
-0.568199,
-0.550734
],
[
0.000204436,
-0.146434,
-0.201943
],
[
0.22996,
-0.886738,
-0.688346
],
[
-0.335318,
-0.820596,
-0.402224
],
[
-0.935043,
-0.0408088,
-0.223117
],
[
-0.221944,
0.260078,
0.231133
],
[
-0.323679,
0.141728,
0.0394464
],
[
0.0806989,
-0.638304,
0.0104569
],
[
-0.213249,
-0.107864,
0.528012
],
[
0.399503,
-0.153347,
0.0767569
],
[
0.255281,
0.0929515,
0.307547
],
[
0.0529208,
0.141918,
0.295781
],
[
0.196921,
-0.392709,
0.440534
],
[
-0.00128348,
-0.48507,
-0.119795
],
[
0.153039,
-0.630952,
0.365364
],
[
0.441589,
1.81218,
-0.0224091
],
[
0.137038,
-0.0538509,
-0.140711
],
[
-0.323047,
0.0511843,
0.139494
],
[
-0.117199,
0.458637,
-0.365618
],
[
0.680868,
0.253892,
-0.414139
],
[
-0.0254881,
0.21507,
0.278038
],
[
0.455929,
-0.128968,
-0.320548
],
[
-0.340097,
0.0619329,
0.519269
],
[
0.232809,
-0.226676,
0.652316
],
[
-0.00967911,
0.14625,
0.0625818
],
[
-0.316,
1.03804,
0.384533
],
[
0.0640773,
-0.0703113,
-0.126372
],
[
-0.00470002,
-0.503472,
-0.921282
],
[
0.0323008,
0.537165,
0.482413
],
[
1.59994,
0.607473,
0.0675629
],
[
0.197178,
0.0437247,
-0.19309
],
[
-0.219193,
0.233913,
0.261161
],
[
0.0661104,
0.101412,
1.04073
],
[
0.312181,
0.577736,
-0.123927
],
[
-0.827178,
-0.2661,
0.130663
],
[
0.124084,
0.560092,
-0.00892163
],
[
0.11509,
-0.351389,
-0.0782486
],
[
-0.105524,
-0.16509,
0.488544
],
[
0.646387,
-0.123844,
-0.514663
],
[
0.0955545,
0.105186,
-0.14471
],
[
-0.533916,
-0.832981,
0.688555
],
[
0.979434,
-0.0757953,
-0.54752
],
[
-0.567973,
0.395675,
-0.161245
],
[
-0.48336,
-0.304128,
-0.475529
],
[
0.030129,
-0.00367959,
-0.485114
],
[
-0.934323,
0.00439302,
0.610042
],
[
1.50387,
-0.23542,
-0.101869
],
[
0.197609,
0.323762,
-0.205959
],
[
-0.222421,
-0.734816,
-0.328079
],
[
-0.18673,
0.255978,
-0.417221
],
[
-0.390964,
0.442277,
0.480187
],
[
-0.0810548,
-0.0691416,
0.117871
],
[
0.631815,
0.126235,
0.15858
],
[
0.060125,
-0.252247,
-0.532614
],
[
0.0130515,
-0.658767,
0.771675
],
[
0.0795748,
0.197233,
-0.828459
],
[
0.304668,
0.129141,
-0.151347
],
[
-0.156094,
-0.221647,
0.068695
],
[
0.226938,
0.379696,
-0.594924
],
[
-0.0699244,
0.318066,
-0.231647
]
] |
[
[
-0.000475639,
-0.00198506,
-0.000434032
],
[
-0.00198506,
-0.00129597,
0.00355752
],
[
-0.000434032,
0.00355752,
0.00602643
]
] | true
| null | null | null | null | null | 2.590507
| 0.721641
| null |
CO_5376185709942447140291917
|
5376185709942447140291917517551805757419005985485707936150819043789293261768770112438261529563761437275991626497312048661411847319741582194250322487861517
|
18560292961646911616429049148598663275723327172628852889262831646952602117486463879057881894300797472749567484460479623152488693252666944640647804552979
|
[
[
0,
16.42598265,
16.42598265
],
[
16.42598265,
0,
16.42598265
],
[
16.42598265,
16.42598265,
0
]
] |
[
[
3.36119265,
3.53238211,
3.52019074
],
[
3.49912376,
6.61070768,
6.6296677
],
[
3.02000545,
10.01519462,
9.96705516
],
[
3.13741344,
13.11085765,
13.1146059
],
[
3.50034783,
16.34868165,
16.44216963
],
[
6.7715808,
3.20363857,
6.78486909
],
[
6.75491319,
6.52681953,
10.07419889
],
[
6.80842805,
10.19630225,
13.32731547
],
[
6.86351275,
13.3263355,
16.45035733
],
[
6.89570127,
16.43074717,
19.43027204
],
[
9.91535126,
3.07931885,
9.90505512
],
[
9.5657523,
6.59891727,
13.27901175
],
[
9.93099027,
10.0202167,
16.58358519
],
[
9.79668717,
13.05294966,
19.60852862
],
[
10.30008851,
16.61142296,
23.41713596
],
[
13.1063139,
3.27290907,
12.9710093
],
[
13.13862052,
6.57483481,
16.58305036
],
[
12.96082683,
9.58522399,
19.5259736
],
[
13.20607677,
12.92005557,
22.95547124
],
[
13.2335057,
16.44018242,
26.27609877
],
[
16.26965789,
3.01884692,
16.42834865
],
[
16.4007029,
6.44277336,
19.70671443
],
[
16.4682063,
9.82058582,
22.89364499
],
[
15.89322282,
12.84619943,
26.49202587
],
[
16.26515306,
16.60631694,
29.60854711
],
[
6.99659655,
6.37955254,
3.49430652
],
[
6.22969026,
10.2939079,
6.72034438
],
[
6.58869571,
12.90347387,
9.87021758
],
[
6.69465545,
16.65775212,
13.01092066
],
[
6.64448016,
19.87014196,
16.30256439
],
[
10.11918571,
6.85996556,
6.29180084
],
[
9.9305995,
9.95116433,
10.11082456
],
[
9.71468406,
13.0133177,
13.08785668
],
[
9.96934527,
16.2962596,
15.9921097
],
[
9.98540446,
19.46670685,
19.62120175
],
[
13.0917406,
6.56172129,
10.27098659
],
[
13.40877011,
10.17635191,
13.05367683
],
[
13.21758186,
13.03581916,
16.34488692
],
[
13.34629504,
16.50488732,
19.59949597
],
[
13.47742152,
19.43965177,
22.89855471
],
[
16.00059438,
6.62043334,
13.25909574
],
[
16.55700401,
9.91270175,
16.48259858
],
[
16.53339346,
13.22444151,
19.56351535
],
[
16.5757022,
16.24461598,
22.81281749
],
[
16.18105581,
19.43093335,
26.08263864
],
[
19.97842745,
6.34971655,
16.24501514
],
[
19.81557303,
10.0182446,
19.97323192
],
[
19.63154749,
13.13995776,
23.15237392
],
[
19.72480585,
16.08607404,
25.99886087
],
[
19.7154317,
19.61385277,
29.56407195
],
[
10.1990403,
9.45899294,
3.32998559
],
[
9.6348776,
13.26733123,
6.55103175
],
[
9.92318776,
16.52200402,
9.4265242
],
[
9.75816643,
19.54900989,
12.93412344
],
[
10.01339433,
22.88143884,
16.40528493
],
[
12.90351017,
9.98504227,
6.49257119
],
[
13.31423349,
13.4667788,
10.0630279
],
[
13.1508265,
16.80233657,
12.9345474
],
[
13.17396973,
19.67338283,
16.49782267
],
[
12.94957454,
23.60076859,
19.79110226
],
[
16.496208,
9.90514612,
10.19056301
],
[
16.34312934,
13.07565792,
13.14449856
],
[
16.62398177,
16.08914373,
16.34823502
],
[
16.37069246,
19.27414062,
19.46545798
],
[
16.44036557,
22.98643175,
22.90975756
],
[
19.76878067,
9.74361202,
12.93634226
],
[
19.9437182,
13.27492579,
16.38869551
],
[
19.75601801,
16.46803579,
19.35033566
],
[
19.3969457,
19.41785762,
22.68802256
],
[
19.62931241,
23.22729431,
26.40702355
],
[
23.04134085,
9.69644005,
16.80019791
],
[
22.99183853,
12.83876601,
19.32838594
],
[
22.82998478,
16.56153626,
22.79003301
],
[
22.79813759,
19.5403552,
26.14473641
],
[
22.66689744,
23.18991387,
29.74193315
],
[
13.20702997,
13.08767665,
3.64720827
],
[
13.36409078,
16.31668548,
6.31106063
],
[
13.26676372,
19.62766554,
9.72390528
],
[
13.05449748,
23.17930038,
13.1854142
],
[
13.03106384,
26.30474421,
16.23315755
],
[
16.47873847,
13.22067109,
6.45798316
],
[
16.83572567,
16.47710228,
10.09378654
],
[
16.19419742,
19.59451774,
13.1594076
],
[
16.15270358,
22.99010411,
16.34824521
],
[
16.42001493,
26.75381136,
19.93755928
],
[
19.70135217,
13.21976372,
9.72548546
],
[
19.70024752,
16.17446308,
13.09529288
],
[
19.58889119,
19.68475667,
16.26458669
],
[
19.83753326,
22.99854854,
19.75949966
],
[
19.46512338,
25.98892233,
22.92799188
],
[
23.02424797,
13.10533573,
12.89326381
],
[
22.905155,
16.19836288,
16.33213017
],
[
23.04080389,
19.99101304,
19.52948153
],
[
22.6211445,
22.79551879,
23.2195874
],
[
23.05464212,
26.63186158,
26.1336975
],
[
26.33908618,
13.08455078,
16.12125242
],
[
26.30450028,
16.38716805,
19.79328051
],
[
26.21464835,
19.68631303,
22.58423204
],
[
25.85780258,
22.89298039,
26.03182503
],
[
25.95343186,
26.18463825,
29.70451985
],
[
16.76487235,
16.60051249,
3.39651295
],
[
16.38544218,
19.93422891,
6.2161058
],
[
16.27808721,
22.99374591,
9.92502534
],
[
16.41666764,
26.24422465,
13.61539781
],
[
16.40653757,
29.38026636,
16.78724306
],
[
20.01222457,
16.50508016,
6.74793526
],
[
19.68892953,
19.60728763,
9.92574743
],
[
19.70486651,
23.04529886,
13.1953304
],
[
19.74027403,
26.02964974,
16.64932805
],
[
19.62323513,
29.43111939,
19.74773718
],
[
22.93406489,
16.81349293,
9.51242075
],
[
22.49996921,
19.51023833,
13.36339301
],
[
22.95228804,
22.87239009,
16.39390698
],
[
22.91056687,
26.08841714,
19.89412701
],
[
23.16963254,
29.49696475,
22.98327073
],
[
26.53050439,
16.72524763,
13.28236561
],
[
26.27129795,
19.81964208,
16.11989136
],
[
26.13665894,
22.9176105,
19.74038096
],
[
26.1795728,
26.28118492,
23.04441842
],
[
26.47404829,
29.60965717,
26.33770623
],
[
29.46176009,
16.26459162,
16.31130679
],
[
29.58597731,
19.66998807,
19.69879202
],
[
29.47231017,
22.82719269,
23.05106766
],
[
29.199584,
26.12212358,
26.11670564
],
[
29.55937297,
29.41461883,
29.4430918
],
[
0.70832369,
16.02241285,
16.20240269
],
[
0.24383895,
3.25725281,
3.0332397
],
[
16.64600639,
6.71973859,
22.76835892
],
[
32.28211659,
26.22891432,
26.29702482
],
[
16.27484587,
29.05614706,
13.52824581
],
[
3.34838104,
0.54828386,
3.75794748
],
[
19.73774755,
19.58941041,
6.8690759
],
[
3.21226533,
7.06563069,
10.05847216
],
[
19.74804106,
26.31123313,
13.50716651
],
[
3.40694115,
13.20104385,
16.43564096
],
[
6.95478964,
16.46134237,
22.92174048
],
[
6.83891221,
3.43434544,
10.17366823
],
[
6.66659971,
6.81912744,
13.28288138
],
[
6.62173477,
9.93831642,
16.48669078
],
[
6.68481941,
13.53170562,
19.67023824
],
[
26.08766713,
16.33467735,
10.06690378
],
[
26.04433309,
19.84399639,
13.06418749
],
[
9.85655265,
6.76903904,
16.40612512
],
[
26.13550074,
25.92700081,
19.79236854
],
[
9.96447529,
12.78149124,
22.52144208
],
[
13.34843009,
0.09115386,
13.32236156
],
[
12.97390504,
3.52549338,
15.87911652
],
[
29.23926884,
22.94470893,
19.76057293
],
[
29.55885621,
25.99925625,
22.85029468
],
[
12.94903002,
13.15486499,
26.0826191
],
[
3.40951329,
19.59258556,
16.27874376
],
[
3.60549038,
6.61958871,
3.61297882
],
[
19.44100626,
9.72622709,
22.82402773
],
[
18.96429287,
13.14399822,
26.23427395
],
[
3.54224131,
16.34947338,
13.29059552
],
[
6.63433202,
3.35569668,
3.31996771
],
[
6.85061671,
6.75203125,
6.71170382
],
[
6.50183939,
9.84673286,
10.34030917
],
[
6.54712385,
13.44388771,
13.05707636
],
[
6.69775307,
16.52218536,
16.45912618
],
[
9.70513942,
3.30491083,
6.53650182
],
[
9.86899582,
6.93152371,
9.6915024
],
[
10.29799617,
9.71296459,
13.39949058
],
[
10.02788304,
13.54450951,
16.45077997
],
[
10.04747069,
16.29494437,
19.96499708
],
[
13.04533539,
19.59893157,
26.21293627
],
[
13.07270026,
6.97498062,
13.28958253
],
[
12.94609634,
10.22285502,
16.30090372
],
[
13.39856761,
13.04894122,
19.61376686
],
[
13.29039331,
16.23183476,
22.98639725
],
[
16.28852313,
19.70591843,
29.33152521
],
[
16.65554397,
5.98625686,
16.55877752
],
[
16.49758761,
10.19874956,
19.49405529
],
[
16.20092106,
13.41943715,
22.79833092
],
[
16.43022384,
16.31808382,
26.33739808
],
[
6.62827937,
6.45693387,
0.17454233
],
[
6.71673444,
9.76275897,
3.53846071
],
[
22.8882704,
13.26922219,
23.21872077
],
[
6.44813628,
15.93948709,
9.78024837
],
[
22.71210141,
20.04862948,
29.65338971
],
[
9.95176897,
22.83920599,
19.51714397
],
[
9.64833541,
9.74839511,
6.62044845
],
[
10.10900407,
13.38522527,
9.85090736
],
[
10.05511157,
16.15156838,
12.96629126
],
[
10.04239966,
19.61235357,
16.13929768
],
[
13.34218657,
22.6833612,
23.42342416
],
[
13.16171611,
9.98881466,
9.94665245
],
[
12.89415245,
13.54833791,
13.11481401
],
[
13.37024511,
16.67740827,
16.48659732
],
[
13.24777758,
19.62675423,
19.76127498
],
[
16.1689883,
6.97231567,
10.26367884
],
[
16.62043721,
9.93315784,
13.40747772
],
[
16.54050444,
13.21006204,
16.5353227
],
[
16.64963505,
16.47707337,
19.77323244
],
[
16.51430237,
19.73017369,
22.92567007
],
[
19.56736215,
22.81110492,
29.48193169
],
[
19.83911426,
9.76910745,
16.30040371
],
[
19.92144079,
13.35677038,
19.5830304
],
[
19.79668184,
16.17774991,
22.54770082
],
[
19.42528085,
19.51489772,
26.02972119
],
[
9.78366185,
26.08490937,
16.41308973
],
[
9.89447498,
12.87516681,
3.18803865
],
[
25.95374527,
16.62589491,
22.76401967
],
[
26.32602834,
19.76612196,
26.20615464
],
[
26.15715281,
23.15761661,
29.35948371
],
[
13.20618633,
26.33528307,
19.68933197
],
[
12.95159329,
13.12480364,
6.7557744
],
[
13.22237677,
16.59185551,
9.4990776
],
[
12.9463833,
19.78279975,
13.21835585
],
[
12.9485241,
22.97596347,
16.80465066
],
[
16.22040573,
9.9648071,
6.58482
],
[
16.46547597,
13.17154804,
9.95956935
],
[
16.56410463,
16.24901585,
13.14118363
],
[
16.29617599,
19.92750674,
16.1201982
],
[
16.42074867,
23.29705119,
19.69705037
],
[
20.03268198,
26.05311491,
25.90014368
],
[
19.60908496,
12.97129413,
13.00316661
],
[
19.70734026,
16.57893154,
16.41242875
],
[
19.63521525,
19.56990127,
19.32401877
],
[
19.2233569,
22.47545934,
23.10892129
],
[
22.76765836,
9.9461163,
13.55168191
],
[
23.13892975,
12.91488533,
16.13307584
],
[
23.11757384,
16.69109456,
19.20114897
],
[
22.63106169,
19.54602808,
23.05114043
],
[
22.8992042,
22.81265799,
26.37813501
],
[
13.08828769,
12.92553939,
0.31316662
],
[
29.52053718,
16.58559458,
19.51018856
],
[
29.66127714,
19.75225629,
22.72711591
],
[
29.05694947,
22.93952785,
26.62448828
],
[
29.29137025,
26.29310032,
29.54925227
],
[
16.68774957,
13.70101298,
3.27989603
],
[
16.19179084,
16.44578894,
6.93963125
],
[
16.67655691,
19.73078326,
9.86769965
],
[
16.67942751,
23.12158556,
13.2404281
],
[
16.4079484,
26.14323623,
16.91426782
],
[
20.12430381,
29.603072,
22.7428819
],
[
19.63276532,
16.36098077,
9.94766889
],
[
19.35249764,
19.28578335,
13.11002995
],
[
19.91681113,
23.11267774,
16.66914682
],
[
19.73711893,
26.15239831,
19.95129206
],
[
23.33629927,
29.60931979,
26.06211635
],
[
23.20365453,
16.47583304,
12.86852924
],
[
22.67620785,
19.62674257,
16.40253062
],
[
22.8899406,
23.06319694,
20.27966667
],
[
22.9102349,
26.47365768,
22.85008722
],
[
26.31436179,
13.17100007,
13.18872436
],
[
26.1921055,
16.34294816,
16.4530144
],
[
26.42149549,
19.7175385,
19.39133212
],
[
25.98638583,
22.65842294,
23.03832373
],
[
26.11245558,
26.15638145,
26.45699599
]
] |
[
true,
true,
true
] |
Pb125Te125
|
PbTe
|
AB
|
[
"Pb",
"Te"
] |
[
0.5,
0.5
] |
[
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 250
| 2
| 0
|
[
0,
0,
0
] |
[
"PbTe_Fan_2021_293"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4687971972462119823510246
|
4687971972462119823510246383768701011698369128479608012532987416961929708928097316334144016110377217792423100974757165636919952602821007513274390156272899
| 2025-04-16T21:13:01
|
DS_yg0yzoiwoux8_0
| 1
|
CASTEP
|
DFT-PW91
| -986.93119
|
[
[
-1.16618,
-0.801174,
0.309624
],
[
-1.77895,
-0.114341,
0.0981822
],
[
0.382794,
0.00925583,
2.197
],
[
0.774181,
0.700229,
0.58056
],
[
0.584653,
-0.992377,
-0.415381
],
[
0.471032,
-0.224759,
-0.889886
],
[
-0.676629,
1.03753,
-0.387111
],
[
-0.636224,
-0.705662,
-0.0206939
],
[
-1.0022,
-1.58355,
2.1293
],
[
-1.04588,
-0.0377456,
-1.56023
],
[
0.628334,
1.92785,
-0.584468
],
[
-0.432505,
-0.0861526,
-0.155189
],
[
-0.0548699,
-0.487801,
1.42147
],
[
-0.143068,
-0.332135,
0.135627
],
[
-0.61861,
-0.3467,
0.233077
],
[
0.483738,
0.612945,
-0.437257
],
[
-1.16895,
-0.0959206,
0.15277
],
[
-0.294321,
0.00815678,
0.476684
],
[
0.221139,
-1.22798,
0.746651
],
[
1.01074,
0.727344,
0.239068
],
[
0.024029,
-0.864529,
0.364038
],
[
-1.0707,
-0.954407,
-1.08184
],
[
1.38162,
0.467513,
-0.0716346
],
[
-0.213083,
-0.298404,
-0.00588899
],
[
-0.554617,
0.565865,
-0.211984
],
[
-0.881479,
0.17585,
-0.0394691
],
[
0.268535,
-0.0993331,
-0.0543639
],
[
1.24417,
-0.732828,
1.01699
],
[
-0.896308,
-0.162953,
-0.0723194
],
[
-0.305232,
1.91181,
-0.661205
],
[
-0.0327845,
-0.381293,
-0.10658
],
[
-0.268415,
-1.20757,
0.71794
],
[
1.31381,
0.267037,
-0.0774604
],
[
1.37498,
-0.92554,
-0.215178
],
[
0.236479,
0.641158,
-1.2328
],
[
0.503981,
-0.117854,
0.258024
],
[
-0.660271,
-0.155781,
0.360783
],
[
0.684312,
-0.653364,
0.29937
],
[
-0.421895,
0.624172,
-1.10995
],
[
-1.42871,
0.0124544,
-0.244909
],
[
-0.347676,
0.42808,
0.959632
],
[
0.425649,
0.166185,
-0.473174
],
[
-0.498701,
0.930982,
0.591475
],
[
-0.374095,
0.0562656,
-0.122907
],
[
-0.246068,
0.398142,
0.97077
],
[
0.906718,
0.804002,
-0.589259
],
[
-0.0631107,
-0.409763,
-0.0316406
],
[
0.832701,
-0.64963,
-0.487121
],
[
-0.615635,
0.575872,
-0.574061
],
[
0.405081,
-0.453122,
-0.0726144
],
[
-0.345407,
-0.746373,
0.384017
],
[
0.2668,
0.328412,
0.492418
],
[
-1.02284,
0.390509,
-0.700313
],
[
0.281544,
0.447218,
-0.37966
],
[
0.0469226,
-1.0097,
-0.253497
],
[
0.198417,
-0.476481,
0.866313
],
[
0.33813,
-0.111187,
0.428907
],
[
-0.788492,
0.566151,
0.197248
],
[
-0.767806,
-0.50023,
1.08448
],
[
0.254353,
0.966313,
0.223185
],
[
-0.671964,
-0.261838,
-0.328132
],
[
0.737515,
0.986105,
-0.188095
],
[
-1.05974,
-0.591227,
0.922993
],
[
0.772582,
0.646005,
-1.4542
],
[
0.931088,
-1.20256,
-1.01378
],
[
1.46733,
-0.818316,
0.744976
],
[
1.75923,
0.0156332,
-0.760268
],
[
0.322942,
-0.370733,
0.95584
],
[
-0.751951,
-0.516165,
-0.715311
],
[
-0.618309,
-0.52888,
-0.556207
],
[
0.51752,
-1.14955,
1.07033
],
[
-0.545583,
0.789741,
0.558872
],
[
0.776263,
0.179418,
-1.34189
],
[
1.64377,
0.051621,
0.258798
],
[
1.0275,
-0.328624,
-2.35495
],
[
0.0448873,
0.0394432,
0.565329
],
[
-0.424022,
0.038709,
0.0401301
],
[
1.04515,
0.187323,
-0.213541
],
[
-0.0838976,
1.12143,
0.249342
],
[
-0.568278,
0.973129,
1.21942
],
[
-0.0494699,
-0.685722,
0.354728
],
[
-0.085812,
-0.498291,
0.725635
],
[
-0.0963953,
1.10314,
-0.00190482
],
[
0.70798,
-0.239209,
-1.1855
],
[
-1.20259,
-1.1845,
0.94816
],
[
0.324147,
-0.122286,
-0.642653
],
[
0.213058,
-0.170622,
-0.0739809
],
[
0.155275,
0.119093,
-0.61042
],
[
0.371997,
0.0873769,
0.391599
],
[
1.2937,
-0.0325988,
-0.348217
],
[
-1.09011,
0.0292194,
-0.199629
],
[
-0.697564,
0.0268671,
-0.351992
],
[
0.615018,
-0.705691,
-0.136225
],
[
0.701614,
-0.425449,
0.240598
],
[
-0.636874,
1.20518,
-0.545001
],
[
-1.23905,
0.133305,
-0.350992
],
[
0.130984,
0.259629,
0.680311
],
[
-0.0658713,
0.133684,
-0.656618
],
[
0.150756,
0.389677,
-0.853839
],
[
0.0235433,
0.11136,
0.281241
],
[
0.758214,
-0.184539,
-1.31533
],
[
0.62656,
-0.220838,
0.584436
],
[
0.00427735,
-0.940335,
-0.558694
],
[
-0.42694,
0.171398,
0.313541
],
[
0.506598,
-0.962577,
0.904307
],
[
1.21125,
0.778694,
-0.4346
],
[
0.00970671,
-0.895068,
-0.21765
],
[
-0.319669,
0.860468,
-0.3521
],
[
-0.766489,
0.438753,
-0.216489
],
[
-0.981157,
-1.71233,
-0.63362
],
[
2.104,
0.826623,
1.31198
],
[
-0.249246,
0.0587026,
0.142062
],
[
-0.273771,
-0.480017,
0.507671
],
[
0.980158,
-0.588177,
0.920488
],
[
-1.77195,
-0.00994364,
-1.06756
],
[
-0.797968,
-0.190909,
-0.893627
],
[
-0.503054,
0.052532,
0.663828
],
[
-0.0513294,
0.59476,
1.11968
],
[
0.748834,
0.00937329,
0.0586562
],
[
-0.757773,
0.890162,
0.190839
],
[
0.539709,
-1.20235,
-0.652683
],
[
-0.742928,
1.88104,
1.12447
],
[
-0.555893,
0.377917,
-0.983006
],
[
-0.32917,
0.926781,
1.23844
],
[
-2.18479,
-0.189209,
0.0218024
],
[
0.211619,
0.803699,
-0.991524
],
[
-0.51425,
0.932702,
0.188157
],
[
1.9353,
-1.6996,
-0.148944
],
[
0.676695,
-0.859484,
0.693109
],
[
-1.22274,
1.91017,
0.548988
],
[
0.800854,
0.159672,
-0.637964
],
[
-2.05087,
-0.86911,
-1.05189
],
[
0.961242,
0.94799,
1.15934
],
[
1.03398,
-0.736714,
0.168628
],
[
-0.316928,
-0.0984824,
0.275853
],
[
1.00464,
0.300104,
-0.896893
],
[
-1.554,
-0.558178,
1.00137
],
[
0.850326,
0.793246,
0.118652
],
[
-0.615211,
0.00853965,
0.509507
],
[
-0.791455,
-0.815478,
-0.131562
],
[
0.239905,
1.23038,
-0.0336056
],
[
0.070043,
0.044953,
-1.34858
],
[
0.769054,
0.410639,
-0.715629
],
[
1.36477,
0.0235031,
-0.331784
],
[
-1.07664,
0.0227545,
-0.220149
],
[
1.38885,
0.435004,
0.309659
],
[
-0.354704,
-0.396127,
0.00535534
],
[
-0.265561,
-0.087242,
-1.15532
],
[
-0.204549,
0.793998,
0.97683
],
[
-0.530962,
0.42683,
0.199914
],
[
0.899325,
0.276131,
0.937442
],
[
-0.426386,
0.215114,
0.419598
],
[
0.26534,
0.457162,
-0.119196
],
[
-0.438743,
-0.646294,
-0.751888
],
[
-0.300405,
1.26108,
0.0238045
],
[
-0.192434,
0.0159939,
-1.55444
],
[
0.485638,
0.720479,
0.967919
],
[
0.972149,
-0.442157,
0.342565
],
[
-0.247893,
-0.723567,
0.215334
],
[
0.00521611,
0.530226,
0.311621
],
[
-2.11556,
0.936566,
-0.475061
],
[
0.664934,
0.47959,
-0.154722
],
[
-0.399513,
-1.63383,
0.0300276
],
[
0.516573,
0.34724,
1.18078
],
[
0.0172284,
1.15335,
-1.30554
],
[
-0.256304,
-0.366242,
-0.591843
],
[
-0.015853,
-0.177574,
0.965731
],
[
-0.368689,
0.577458,
-0.0815975
],
[
0.0139718,
-0.18327,
0.188744
],
[
0.284041,
0.0534403,
0.195936
],
[
-0.876008,
-0.0686974,
1.62515
],
[
0.453347,
-0.529152,
-0.73261
],
[
-0.412444,
0.136169,
-0.865954
],
[
-1.46409,
-0.84665,
-1.50659
],
[
0.336086,
0.946213,
-0.0320532
],
[
0.694379,
-0.0454712,
0.0825655
],
[
0.789405,
-1.59242,
-0.725509
],
[
0.420494,
0.21796,
-1.77386
],
[
0.519705,
0.151627,
0.663728
],
[
0.400432,
0.459151,
-0.324454
],
[
-0.643758,
-0.346931,
0.344984
],
[
1.42286,
0.292358,
-0.225161
],
[
-0.140752,
0.0330845,
0.55503
],
[
-1.28738,
-0.165957,
1.15134
],
[
1.22314,
-0.427642,
-0.346637
],
[
0.596513,
-0.492315,
-0.179628
],
[
-0.407905,
0.0097857,
-1.09946
],
[
-0.117213,
-0.490308,
-0.373728
],
[
-0.237049,
1.15912,
-0.111495
],
[
0.779965,
-0.521817,
-0.312132
],
[
0.692801,
0.808121,
0.383924
],
[
-0.454581,
-0.182385,
0.946148
],
[
0.653819,
-0.687811,
-1.11012
],
[
0.162019,
-0.615019,
1.47458
],
[
-0.608547,
-0.445387,
0.0882673
],
[
-0.120784,
-0.546648,
0.00102731
],
[
0.314719,
0.165535,
-1.56912
],
[
-0.602422,
0.720988,
-0.131351
],
[
-0.0566253,
-1.08662,
-0.163055
],
[
0.985245,
-0.925654,
0.307483
],
[
0.431552,
0.402376,
1.13554
],
[
0.611749,
1.3257,
0.90163
],
[
-0.37963,
-0.385163,
-0.982629
],
[
-0.604896,
0.69048,
1.21507
],
[
-0.382734,
-1.15985,
0.299319
],
[
0.1002,
-0.192428,
0.0327875
],
[
0.390726,
-0.735188,
-0.894559
],
[
-0.679787,
0.724429,
-0.808375
],
[
-1.08502,
0.877984,
0.75213
],
[
0.445339,
0.10068,
0.462141
],
[
-0.60896,
-0.967482,
-0.124091
],
[
-0.264772,
0.831762,
0.2175
],
[
1.01848,
0.864102,
0.931276
],
[
0.556288,
-0.470326,
0.511018
],
[
-0.874176,
0.539921,
-0.361882
],
[
-0.272089,
-0.41583,
0.372305
],
[
0.0636428,
0.0245234,
-0.654606
]
] |
[
[
0.23307,
-0.256086,
0.0653511
],
[
-0.256086,
0.297855,
0.175143
],
[
0.0653511,
0.175143,
0.158554
]
] | true
| null | null | null | null | null | 2.836539
| 1.179905
| null |
CO_2953883052219590079425282
|
2953883052219590079425282073666149857116811350704391616177964233762205686023566025502886961818140845969567913359773632839715647713138364212059357910290199
|
11253504672432998223752939162629272515340975628289049765687214334512871120405957227006011459831464458120252402926379224025647219268124417425854921424805279
|
[
[
16.2547,
0,
0
],
[
0,
16.2547,
0
],
[
0,
0,
16.2547
]
] |
[
[
-0.52467,
-1.83997,
-0.748384
],
[
0.269617,
0.231679,
-0.236051
],
[
1.38417,
1.42191,
1.24838
],
[
2.71963,
2.68936,
-0.0315829
],
[
4.04569,
4.08772,
1.33502
],
[
2.58964,
0.0940661,
2.83013
],
[
4.09504,
1.3297,
4.11051
],
[
0.098211,
2.78819,
2.68063
],
[
1.33445,
4.28999,
3.94094
],
[
0.0713745,
-0.0364106,
5.54086
],
[
1.35327,
1.17577,
6.91354
],
[
2.59624,
2.67353,
5.38985
],
[
3.97233,
4.04751,
6.63856
],
[
2.7981,
0.00601425,
8.2377
],
[
4.16085,
1.46772,
9.45485
],
[
0.0183028,
2.71142,
8.10285
],
[
1.39413,
4.1227,
9.45412
],
[
-0.148666,
0.172089,
10.8588
],
[
1.26845,
1.58931,
12.084
],
[
2.69632,
2.74515,
10.7486
],
[
4.14468,
4.14497,
12.1196
],
[
2.70303,
0.229224,
13.4976
],
[
4.00682,
1.42308,
14.8461
],
[
0.0624506,
2.86301,
13.5618
],
[
1.41657,
4.03541,
14.983
],
[
0.112759,
5.46523,
0.00381986
],
[
1.46047,
6.8008,
1.3575
],
[
2.66275,
8.20416,
-0.114076
],
[
4.1239,
9.50752,
1.2864
],
[
2.84149,
5.36536,
2.73864
],
[
4.00133,
6.89815,
4.05778
],
[
0.0471387,
8.18806,
2.59806
],
[
1.20196,
9.46464,
4.07051
],
[
-0.245267,
5.50471,
5.43156
],
[
1.24677,
6.61928,
6.85996
],
[
2.50202,
8.0783,
5.42724
],
[
4.05498,
9.3976,
6.70189
],
[
2.73003,
5.45372,
8.1069
],
[
4.09528,
6.75239,
9.55717
],
[
0.134947,
8.083,
8.17825
],
[
1.40104,
9.41525,
9.49849
],
[
-0.225209,
5.28293,
10.9001
],
[
1.28168,
6.55408,
12.1933
],
[
2.67718,
7.99056,
10.911
],
[
4.15979,
9.28307,
12.1284
],
[
2.69801,
5.30669,
13.6022
],
[
4.10484,
6.79486,
14.8673
],
[
-0.122772,
8.04659,
13.6424
],
[
1.3244,
9.47941,
14.8769
],
[
0.0404905,
10.8818,
0.0526816
],
[
1.52053,
12.2193,
1.29492
],
[
2.81015,
13.5121,
-0.0836793
],
[
3.92695,
14.9405,
1.44719
],
[
2.70935,
10.7605,
2.77572
],
[
4.06108,
12.1479,
4.17919
],
[
0.180574,
13.6308,
2.55927
],
[
1.35911,
14.8832,
4.1163
],
[
0.107899,
10.9328,
5.41822
],
[
1.38651,
12.3009,
6.81403
],
[
2.76307,
13.5235,
5.48337
],
[
4.17675,
14.961,
6.83301
],
[
2.64666,
10.7356,
8.07266
],
[
4.00624,
12.2329,
9.37645
],
[
-0.109492,
13.5724,
8.33568
],
[
1.19919,
15.1201,
9.61984
],
[
-0.270674,
10.7282,
10.7366
],
[
1.14775,
12.0109,
12.1099
],
[
2.55692,
13.5906,
10.7624
],
[
4.03678,
15.0419,
12.2054
],
[
2.74477,
10.7792,
13.4631
],
[
4.03605,
12.2689,
14.673
],
[
0.0528441,
13.5366,
13.3484
],
[
1.54826,
14.9067,
14.8665
],
[
5.15286,
-0.0133451,
0.00728211
],
[
6.57412,
1.26112,
1.51609
],
[
8.0536,
2.56015,
-0.00801358
],
[
9.49264,
3.96789,
1.34139
],
[
7.99207,
-0.116368,
2.69893
],
[
9.38299,
1.22999,
4.06542
],
[
5.39528,
2.71338,
2.68973
],
[
6.72651,
4.16324,
4.0748
],
[
5.47412,
0.0623043,
5.40426
],
[
6.8236,
1.2601,
6.83517
],
[
8.05299,
2.79209,
5.57574
],
[
9.58188,
4.17192,
6.80943
],
[
8.2871,
0.0170675,
8.13194
],
[
9.58099,
1.34831,
9.52465
],
[
5.44766,
2.76121,
8.07375
],
[
6.82401,
4.11982,
9.39484
],
[
5.39577,
0.0760233,
10.8377
],
[
6.95713,
1.36154,
12.1251
],
[
8.27551,
2.77475,
10.8058
],
[
9.60179,
4.08127,
12.1749
],
[
8.02761,
-0.0865889,
13.54
],
[
9.44944,
1.16299,
14.901
],
[
5.56627,
2.67158,
13.4798
],
[
6.7946,
4.0051,
14.856
],
[
5.43854,
5.38152,
0.00681073
],
[
6.78999,
6.66538,
1.39555
],
[
8.09228,
8.13064,
0.040328
],
[
9.37439,
9.53973,
1.50754
],
[
8.16388,
5.40139,
2.70696
],
[
9.53299,
6.82615,
4.10121
],
[
5.41661,
8.05989,
2.58613
],
[
6.75093,
9.33096,
3.95958
],
[
5.23283,
5.44054,
5.40591
],
[
6.63724,
6.83795,
6.77131
],
[
8.11497,
8.01948,
5.45908
],
[
9.44398,
9.4081,
6.83504
],
[
8.13993,
5.60201,
8.07063
],
[
9.39074,
6.91468,
9.30495
],
[
5.41411,
8.17517,
8.18818
],
[
6.82072,
9.58859,
9.46104
],
[
5.52618,
5.52506,
10.7809
],
[
7.16939,
6.76469,
12.1915
],
[
8.32326,
8.3059,
10.8683
],
[
9.59467,
9.66221,
12.1979
],
[
8.22242,
5.25858,
13.4924
],
[
9.3859,
6.83535,
14.8182
],
[
5.65125,
7.94788,
13.4912
],
[
6.75367,
9.487,
14.9262
],
[
5.41612,
10.8023,
-0.143545
],
[
6.6719,
12.1748,
1.54851
],
[
8.05348,
13.4518,
0.0346876
],
[
9.53816,
14.8678,
1.33596
],
[
8.03929,
10.795,
2.88456
],
[
9.51493,
12.0861,
4.08219
],
[
5.13516,
13.6914,
2.83567
],
[
6.6834,
14.8932,
4.07702
],
[
5.51944,
10.581,
5.35427
],
[
6.58479,
12.2113,
6.75358
],
[
8.2205,
13.5205,
5.47204
],
[
9.53999,
14.7618,
6.74795
],
[
8.00665,
10.96,
8.03806
],
[
9.47819,
12.2503,
9.33221
],
[
5.40838,
13.6085,
8.26128
],
[
6.94589,
15.0202,
9.43733
],
[
5.27425,
10.7806,
10.7579
],
[
6.7921,
12.1913,
12.0533
],
[
8.23204,
13.6083,
10.7675
],
[
9.45303,
14.7462,
12.293
],
[
8.08079,
10.8537,
13.6249
],
[
9.36491,
12.2058,
14.9531
],
[
5.36854,
13.6297,
13.4614
],
[
6.73449,
14.8855,
15.0015
],
[
10.753,
-0.0159296,
0.0382474
],
[
12.2453,
1.34802,
1.32112
],
[
13.613,
2.73528,
0.0795181
],
[
15.0196,
4.05984,
1.29176
],
[
13.5519,
-0.0280394,
2.67684
],
[
14.8922,
1.31927,
3.99915
],
[
10.862,
2.59697,
2.70358
],
[
12.2029,
3.92186,
4.13593
],
[
10.8224,
-0.0912377,
5.37719
],
[
12.1222,
1.12858,
6.77136
],
[
13.51,
2.50318,
5.54574
],
[
14.7966,
3.94704,
6.69818
],
[
13.4874,
-0.00872878,
8.1243
],
[
14.8733,
1.44418,
9.36555
],
[
10.9158,
2.65043,
8.10953
],
[
12.2961,
4.01427,
9.55617
],
[
10.8137,
-0.164335,
10.8863
],
[
12.2068,
1.39461,
12.1603
],
[
13.5428,
2.63135,
10.7787
],
[
14.6899,
3.9368,
12.4099
],
[
13.5573,
0.0505847,
13.5795
],
[
14.9458,
1.47747,
14.7734
],
[
10.8429,
2.57704,
13.5869
],
[
12.0805,
3.99078,
14.9949
],
[
10.7207,
5.43979,
-0.0376134
],
[
12.2994,
6.70128,
1.23599
],
[
13.4854,
8.30314,
0.106972
],
[
14.9477,
9.55724,
1.43939
],
[
13.698,
5.38625,
2.83572
],
[
14.8691,
6.88922,
4.02915
],
[
10.8567,
8.1434,
2.67523
],
[
12.1552,
9.6395,
4.0841
],
[
10.8394,
5.38072,
5.44775
],
[
12.2101,
6.74056,
6.61349
],
[
13.5348,
8.21907,
5.42287
],
[
15.0657,
9.51051,
6.7669
],
[
13.391,
5.3474,
8.06725
],
[
14.8358,
6.73568,
9.38388
],
[
11.0106,
8.15073,
7.96678
],
[
12.0421,
9.5587,
9.52227
],
[
10.7699,
5.56479,
10.7854
],
[
12.1734,
6.821,
12.2703
],
[
13.4719,
8.13797,
10.8135
],
[
14.8109,
9.32553,
12.2501
],
[
13.3124,
5.41216,
13.6768
],
[
14.7232,
6.70787,
14.9909
],
[
10.8866,
8.26361,
13.5237
],
[
12.0634,
9.65773,
15.0639
],
[
10.7367,
11.0137,
0.0533643
],
[
12.3293,
12.2623,
1.38576
],
[
13.6205,
13.6739,
0.0206435
],
[
15.0064,
14.9948,
1.48508
],
[
13.6878,
10.8903,
2.81333
],
[
15.1116,
12.359,
3.99762
],
[
10.7362,
13.5005,
2.64347
],
[
12.1271,
14.8214,
3.88972
],
[
10.7272,
10.697,
5.42774
],
[
12.313,
12.1136,
6.69873
],
[
13.6153,
13.5286,
5.23225
],
[
14.881,
14.9463,
6.76912
],
[
13.553,
10.7693,
8.11749
],
[
14.7485,
12.1891,
9.52188
],
[
11.021,
13.4077,
8.09726
],
[
12.3002,
14.7716,
9.43006
],
[
10.773,
11.0222,
10.785
],
[
12.162,
12.3246,
12.2577
],
[
13.5019,
13.4545,
10.8461
],
[
14.7782,
14.8693,
12.0789
],
[
13.4494,
10.8728,
13.5323
],
[
15.0203,
12.1383,
14.8836
],
[
10.8585,
13.5956,
13.6814
],
[
12.2017,
14.9784,
15.0199
]
] |
[
true,
true,
true
] |
Si217
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 217
| 1
| 0
|
[
0,
0,
0
] |
[
"Si_Fan_2021_1526"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4687252479551514321121812
|
4687252479551514321121812957956472085569599875602480753173637860443040287920829930868441534565733045631769755102390447158531582068999537655735351449510318
| 2025-04-16T19:56:48
|
DS_yg0yzoiwoux8_0
| 1
|
VASP
|
DFT-PBE
| -931.1525
|
[
[
0.467938,
0.786466,
-0.642189
],
[
-0.0396257,
-0.155745,
-0.00909497
],
[
0.995615,
-0.487547,
-0.364706
],
[
0.614293,
0.631015,
0.563077
],
[
0.274024,
1.14316,
-0.692962
],
[
-0.179036,
0.193449,
0.497828
],
[
0.277945,
-0.821168,
0.109755
],
[
0.0658636,
-0.108835,
0.536725
],
[
0.795027,
-0.131648,
0.0280279
],
[
-0.0478108,
0.928594,
-0.728183
],
[
-0.903413,
-0.381998,
0.195102
],
[
-0.0132856,
-0.165046,
0.397769
],
[
-0.432956,
0.341871,
-0.442757
],
[
-0.545012,
-0.225577,
-0.505227
],
[
-0.023238,
0.662139,
0.373335
],
[
0.149638,
0.405765,
-0.149405
],
[
-0.12325,
-0.357501,
0.307161
],
[
0.30677,
-0.176876,
0.306784
],
[
-0.243015,
-0.0904036,
0.233722
],
[
0.161755,
-1.22384,
0.397631
],
[
0.743053,
-0.222391,
0.268925
],
[
-0.195222,
-0.547066,
0.089034
],
[
0.423725,
-0.142517,
0.0591861
],
[
-0.401963,
0.958812,
-0.494709
],
[
-0.186312,
0.0844917,
-0.245157
],
[
0.224056,
-0.252912,
-0.616509
],
[
0.0677665,
-0.57646,
0.92774
],
[
-0.00102673,
-0.037975,
-0.216243
],
[
-0.0635892,
-0.385099,
0.49858
],
[
-0.22108,
0.108284,
0.539094
],
[
-0.0895735,
-0.653059,
-0.589891
],
[
-0.707606,
0.559364,
2.03858
],
[
0.102647,
-0.00856511,
0.402621
],
[
0.547999,
0.220302,
-0.241392
],
[
0.090644,
0.207405,
-0.0241429
],
[
0.720861,
-2.12674,
-0.0116727
],
[
-0.276165,
-0.454247,
-0.390788
],
[
0.160042,
0.0611748,
0.0264202
],
[
-0.140754,
1.2795,
-0.197861
],
[
0.0891165,
0.758654,
0.0945082
],
[
0.261176,
0.0744906,
0.134951
],
[
0.015412,
-0.0872522,
-0.169132
],
[
0.135001,
0.489899,
-0.0946538
],
[
-0.23692,
0.46323,
0.148271
],
[
0.0189572,
0.475131,
-0.159791
],
[
0.406647,
0.674193,
-0.168007
],
[
-0.107884,
-0.182744,
-0.0366968
],
[
-0.468893,
0.0158434,
0.291046
],
[
-0.744369,
0.310485,
0.923007
],
[
0.601506,
-0.0978198,
-0.281176
],
[
-0.224526,
0.274999,
-0.0449921
],
[
0.427399,
-0.199247,
0.112531
],
[
-0.300884,
0.0486754,
-0.569494
],
[
-0.16911,
0.376804,
-0.217077
],
[
-0.25221,
0.366893,
0.182227
],
[
0.129019,
-0.254339,
-0.702775
],
[
1.18007,
0.0163005,
-0.388082
],
[
0.473189,
0.967297,
0.50942
],
[
0.244749,
-0.207557,
0.309471
],
[
0.0956884,
-0.212683,
0.0596742
],
[
0.584092,
-0.22275,
-0.415433
],
[
0.639731,
0.543507,
0.169547
],
[
-0.463093,
0.290793,
0.356733
],
[
0.0157483,
0.169774,
0.650929
],
[
0.211635,
-0.365151,
0.0724793
],
[
-0.617431,
-0.0710864,
1.08641
],
[
-0.0964823,
0.946008,
-0.29342
],
[
0.451744,
0.26561,
-0.705047
],
[
-0.809319,
-0.220528,
-0.342386
],
[
-0.91976,
-0.160707,
-0.866977
],
[
-0.201053,
-0.0513191,
-0.989995
],
[
0.0815963,
-0.501204,
0.527048
],
[
0.222,
-0.170692,
-0.505076
],
[
-0.0813546,
0.451834,
-0.135526
],
[
0.272841,
0.172037,
0.414618
],
[
-0.560369,
-0.206194,
2.99094
],
[
-0.722772,
0.479342,
0.144438
],
[
-0.35202,
-0.101503,
-0.172838
],
[
-0.842772,
-0.127558,
1.37103
],
[
0.238568,
-0.268413,
0.85178
],
[
-0.362623,
0.519319,
0.0108368
],
[
0.667677,
0.658162,
-0.17318
],
[
0.39608,
0.785839,
0.17978
],
[
-0.802315,
-0.283794,
0.146895
],
[
-0.0372499,
-0.187594,
0.0592124
],
[
0.303388,
-0.110824,
-0.144624
],
[
-0.223484,
0.0250565,
0.120016
],
[
0.0882731,
0.137861,
0.188742
],
[
-0.584334,
-0.323161,
-0.0604107
],
[
0.146007,
0.246124,
-0.0788216
],
[
1.03661,
-0.260678,
0.30693
],
[
-0.10959,
0.566253,
-0.0796758
],
[
0.0956274,
-0.261217,
-0.621308
],
[
-0.856544,
-0.0436914,
-0.0520335
],
[
-0.588576,
0.146308,
-0.205832
],
[
0.0863125,
-0.0674538,
-1.45906
],
[
0.744879,
-0.24219,
0.273471
],
[
0.114156,
0.563236,
0.347521
],
[
-1.05003,
0.614949,
0.319911
],
[
-0.0188397,
0.0096652,
-0.626774
],
[
-0.408848,
0.580233,
-0.293677
],
[
0.311351,
1.39986,
0.227177
],
[
0.360173,
-0.278741,
-0.589849
],
[
-0.363079,
-0.167947,
-0.597774
],
[
-0.396011,
0.389429,
-0.352905
],
[
0.34448,
0.21495,
-0.263399
],
[
-0.121615,
0.286842,
-0.0939155
],
[
0.321096,
-0.273747,
0.259887
],
[
0.553455,
0.488331,
-0.653099
],
[
0.278096,
-0.290938,
0.262785
],
[
-0.304381,
-0.206851,
-0.104575
],
[
-0.241282,
-0.381524,
0.327867
],
[
0.56747,
-0.0134701,
-0.556447
],
[
0.583411,
-0.238286,
0.0347219
],
[
0.936103,
-0.250164,
0.288933
],
[
-0.867238,
0.0551538,
-0.0710338
],
[
-0.932002,
0.0876155,
0.637384
],
[
0.950044,
-0.06941,
0.454563
],
[
-1.54626,
-0.449469,
0.0644025
],
[
-0.299723,
0.363643,
0.161319
],
[
-0.246181,
-0.0781923,
-0.324918
],
[
-0.340986,
0.222949,
1.13068
],
[
1.061,
-0.307266,
0.11561
],
[
0.0875253,
0.161596,
-0.0753748
],
[
-0.156222,
-0.247374,
-0.0774301
],
[
0.17011,
0.348133,
0.0504387
],
[
-0.403212,
-0.213876,
-0.364426
],
[
-0.460388,
-0.124857,
0.378001
],
[
-0.661559,
-1.20457,
0.142149
],
[
-0.129818,
-0.0989788,
0.872214
],
[
0.548006,
-0.811031,
0.581778
],
[
0.214763,
-0.387634,
1.03946
],
[
-0.381851,
0.187279,
-0.116666
],
[
0.352203,
0.211448,
-0.0439043
],
[
-0.0179204,
-1.02502,
-0.343689
],
[
-0.237648,
0.177397,
0.595397
],
[
0.0233455,
-0.102528,
-0.447365
],
[
-0.02858,
1.05328,
0.408908
],
[
0.201058,
-0.170676,
0.216667
],
[
-0.22978,
-0.113946,
0.254692
],
[
0.690757,
-0.403807,
-0.160032
],
[
0.0902368,
-0.083857,
-0.852745
],
[
-0.19142,
0.224018,
-0.167421
],
[
-0.258623,
-0.33991,
-0.128549
],
[
0.0884403,
0.0299824,
0.0685769
],
[
0.503836,
-0.376468,
0.115956
],
[
0.664491,
0.0209605,
-0.81951
],
[
-0.244453,
0.209877,
-0.319894
],
[
0.208946,
0.296463,
0.0906935
],
[
-0.25604,
0.146483,
-0.020595
],
[
-0.343978,
-1.22521,
0.360849
],
[
0.558034,
-0.0836727,
0.0484841
],
[
0.149316,
-0.204132,
-0.0741543
],
[
-0.354455,
0.137779,
-0.329023
],
[
-0.223224,
-0.177867,
-0.0689046
],
[
0.0660945,
0.0651716,
-0.246547
],
[
0.553405,
-0.108639,
0.519489
],
[
0.0249332,
0.66394,
-0.315119
],
[
0.0141836,
0.0294787,
-0.0458016
],
[
-0.594158,
0.249899,
-0.142196
],
[
0.0083837,
0.385803,
-0.750911
],
[
-0.324849,
0.0717558,
-0.550046
],
[
-0.20022,
0.763968,
0.306385
],
[
-0.0395386,
-0.680414,
-0.361203
],
[
-0.685009,
0.73805,
0.660172
],
[
1.11742,
1.35282,
0.478105
],
[
-0.467518,
0.225943,
-0.210486
],
[
-0.67638,
0.0868416,
0.152115
],
[
0.711079,
-1.99351,
0.443233
],
[
0.350968,
-0.568765,
0.362684
],
[
-0.0870459,
-0.312398,
1.15114
],
[
-0.760578,
-0.563752,
-0.0979137
],
[
0.164241,
0.576232,
0.0713262
],
[
-0.231751,
0.456834,
-0.493243
],
[
0.228531,
-0.554252,
-0.306173
],
[
0.456046,
0.416974,
0.121259
],
[
-0.425685,
-0.0676171,
-0.888449
],
[
0.770833,
-0.1494,
0.224112
],
[
0.595962,
-0.148537,
-0.508796
],
[
0.167913,
-0.310456,
-0.810148
],
[
0.0585863,
-0.37735,
0.261615
],
[
0.0512342,
0.425907,
-1.26978
],
[
-0.950056,
0.0121661,
0.115781
],
[
-0.348495,
-0.364591,
-0.0873485
],
[
-0.319847,
-0.359466,
-0.0541096
],
[
-0.407136,
0.189991,
-0.339144
],
[
0.4353,
2.11387,
0.296068
],
[
-1.12067,
-0.962691,
-0.26308
],
[
0.0612575,
0.120186,
-0.313737
],
[
-0.013369,
0.209707,
0.158762
],
[
0.039934,
0.540443,
-0.595434
],
[
0.0109863,
-1.00419,
0.740193
],
[
0.0279307,
-0.374338,
-0.466641
],
[
0.307024,
0.112247,
0.561634
],
[
-0.390185,
-0.221445,
-0.565058
],
[
-0.157856,
0.239596,
0.247204
],
[
0.653518,
-0.664467,
0.131423
],
[
-0.141278,
0.49459,
-0.0148487
],
[
-0.349796,
-0.00221519,
0.389998
],
[
0.316967,
-0.488408,
0.400871
],
[
-0.173976,
-0.17944,
0.105396
],
[
-0.256817,
0.270578,
0.973489
],
[
-0.625162,
-0.34208,
0.0253687
],
[
-0.315212,
-0.416238,
0.0553789
],
[
-0.0538177,
0.166001,
-0.300264
],
[
1.04555,
0.533634,
0.0930758
],
[
-0.0839736,
-0.494025,
0.164487
],
[
0.0207665,
-0.262381,
-0.295179
],
[
0.0525742,
-0.192251,
-1.21162
],
[
0.594242,
0.445153,
-0.044277
],
[
-0.326714,
-0.280181,
-0.1705
],
[
0.17811,
-0.366998,
0.0281252
],
[
-0.209446,
0.488683,
-0.905077
],
[
0.0181094,
0.25082,
-0.151896
],
[
-0.115966,
0.204344,
-0.0115461
],
[
0.0319728,
0.388772,
-0.995419
],
[
0.367278,
-0.116253,
-0.18049
],
[
0.445556,
0.0269149,
0.281902
],
[
0.486058,
-0.56212,
-0.347315
],
[
-0.0375619,
0.456384,
0.0660094
],
[
-0.0726947,
-0.248241,
-0.0750343
],
[
-0.592003,
-0.195857,
-0.572977
],
[
-0.62553,
0.0318494,
0.0417892
],
[
0.649952,
0.556665,
-0.0456751
],
[
0.383259,
0.12885,
0.0331604
],
[
-0.295382,
-0.0754031,
-3.22313
],
[
-0.178891,
-0.347998,
0.0872476
],
[
-0.0813748,
0.18369,
0.0179419
],
[
0.683102,
0.0296425,
-0.797198
],
[
0.0855193,
-0.235959,
-0.346917
],
[
0.494813,
-0.716897,
1.03653
],
[
0.649023,
-1.27618,
0.355451
],
[
-0.451914,
0.179892,
-0.0364198
],
[
0.397538,
-0.0246928,
-0.0495784
],
[
-0.0385824,
-0.00909956,
-0.0491128
],
[
-0.583055,
0.259156,
0.289051
],
[
-0.136103,
-0.666087,
-0.0075792
],
[
-0.306564,
-0.448357,
-0.0586832
],
[
0.217874,
-0.288176,
0.0454248
],
[
-0.593567,
0.581343,
0.768957
],
[
-0.193567,
-0.414807,
-0.479936
],
[
-0.131097,
0.201425,
0.307622
],
[
0.0176933,
-0.139536,
0.260919
],
[
-0.148151,
-0.528947,
0.490513
],
[
-0.0702403,
0.180452,
0.16476
],
[
0.440333,
-0.269468,
-0.0153253
],
[
0.0972073,
0.35703,
0.449593
],
[
-0.209462,
0.0330065,
0.45183
],
[
0.289696,
-0.122108,
-0.337705
],
[
0.562497,
-0.146102,
0.310885
]
] |
[
[
-0.00308417,
-0.000757249,
0.00112757
],
[
-0.000757249,
0.00141424,
-0.00175035
],
[
0.00112757,
-0.00175035,
-0.00367761
]
] | true
| null | null | null | null | null | 3.237515
| 0.739147
| null |
CO_9892772742012238357072066
|
9892772742012238357072066113405622502406433727776831461018462882165938349612759971760248766369287216013540079705823733492336086995493060482724396523059570
|
12163873450224814304740340325155932304231530687329245572605035777184651620706224165552240920291528893300048256484658600311836677646350782802600955004529001
|
[
[
0,
16.42598265,
16.42598265
],
[
16.42598265,
0,
16.42598265
],
[
16.42598265,
16.42598265,
0
]
] |
[
[
3.16524415,
3.25260459,
3.16936724
],
[
3.17550267,
6.66606094,
6.70118347
],
[
2.98115455,
10.00452923,
10.16385601
],
[
2.99163892,
12.97562122,
12.97850234
],
[
3.13123974,
16.45163675,
16.38813062
],
[
6.59049633,
3.2495464,
6.46812259
],
[
6.41925332,
6.81635375,
9.76243981
],
[
6.67434933,
9.91532383,
12.97728057
],
[
6.06012221,
13.09646833,
16.30655179
],
[
6.67106035,
16.19403973,
19.79954456
],
[
9.8896809,
3.34309204,
9.95467243
],
[
9.75848247,
6.51842831,
13.18636839
],
[
10.0265504,
9.62622357,
16.48251563
],
[
9.79455639,
13.14561569,
19.96635469
],
[
9.92350216,
16.00887981,
22.74242821
],
[
12.9905986,
3.34529033,
13.05459488
],
[
13.36149121,
6.81477456,
16.39122034
],
[
13.02711487,
9.90412048,
19.51172751
],
[
13.26974832,
13.02197518,
22.83583046
],
[
13.175612,
16.42793143,
25.94855203
],
[
16.09865175,
3.40227946,
16.02650604
],
[
16.22029107,
6.63482611,
19.62432548
],
[
16.41990635,
9.66641155,
23.15070767
],
[
16.83492424,
13.00227977,
26.35640064
],
[
16.58777973,
16.58175057,
29.43121318
],
[
6.25992047,
6.85526937,
3.44720797
],
[
6.41349618,
10.18654538,
6.67976547
],
[
6.75549105,
13.14375068,
9.92634599
],
[
6.6048096,
16.78808802,
13.18966097
],
[
6.67664404,
19.55444525,
16.5058806
],
[
9.84038685,
6.61662037,
6.84410167
],
[
9.84443273,
9.60519782,
9.48333806
],
[
9.7351666,
13.13004221,
13.08274573
],
[
9.70512135,
16.39212131,
16.36827111
],
[
9.73972531,
19.45447524,
19.84918043
],
[
12.90730047,
6.65632986,
10.05989645
],
[
13.36601788,
10.06559233,
13.18435916
],
[
12.84612535,
13.18828661,
16.41466761
],
[
13.29844073,
16.44687272,
19.55568015
],
[
13.17759609,
19.35751529,
22.71622499
],
[
16.51538582,
6.69090097,
13.14723874
],
[
16.52494164,
10.15522317,
16.64569199
],
[
16.20670005,
12.8652989,
20.03065222
],
[
16.58612563,
16.06447798,
22.83417258
],
[
16.45131496,
19.49139625,
25.94780695
],
[
19.64590265,
6.51740333,
16.8063202
],
[
19.6813767,
9.84994119,
19.9078997
],
[
19.74294375,
13.21140273,
22.96462527
],
[
19.92373041,
16.35311518,
25.80256283
],
[
19.34693991,
19.79072989,
29.44883613
],
[
9.64604464,
9.73987413,
3.35449217
],
[
9.72108477,
13.31891293,
6.53569005
],
[
10.00244083,
16.33008497,
9.9928318
],
[
9.94482013,
19.66797753,
13.30913963
],
[
9.74034982,
22.8772172,
16.47193516
],
[
13.01759109,
9.78905253,
6.69345997
],
[
12.89113632,
13.14503224,
10.04983028
],
[
13.00940093,
16.52471102,
13.02575102
],
[
13.10509657,
19.74764946,
16.52734394
],
[
13.01825798,
22.90478328,
19.74530383
],
[
16.11441609,
9.70380891,
9.72242661
],
[
16.024302,
12.96651827,
13.28147926
],
[
16.5580303,
16.31923085,
16.31816332
],
[
16.26120803,
19.48593362,
19.38163159
],
[
16.47802345,
22.99736455,
23.04598612
],
[
20.0643061,
9.93294069,
13.05629481
],
[
19.64701601,
12.90541017,
16.66430444
],
[
19.49419458,
16.31055513,
19.6935766
],
[
20.12446265,
19.70234644,
23.03779941
],
[
20.19187554,
23.03050907,
26.74736219
],
[
23.02438677,
9.72546493,
17.0873438
],
[
22.85613116,
13.64905497,
19.71812228
],
[
23.27397646,
16.47610851,
23.25013579
],
[
23.09480217,
19.56894233,
26.54971819
],
[
23.08480318,
23.12723264,
29.61913989
],
[
13.18319751,
13.2921683,
3.15836248
],
[
13.58057587,
16.19552841,
6.4738932
],
[
13.53833662,
19.76861279,
9.85965978
],
[
13.39896364,
23.31811028,
12.81436012
],
[
12.95010477,
26.45481823,
16.19888999
],
[
16.50702894,
12.90532935,
6.50943
],
[
16.25321745,
16.13240041,
10.02829073
],
[
16.25428497,
19.19892785,
12.99765109
],
[
16.51770205,
22.85367811,
16.47722597
],
[
16.33634935,
26.24490107,
19.81777609
],
[
19.41947919,
13.11448911,
10.03610999
],
[
19.936464,
16.42084345,
13.08798743
],
[
19.74486148,
19.46569583,
16.41397444
],
[
19.86249582,
23.04961823,
19.91644368
],
[
19.94324497,
26.03217819,
23.28641569
],
[
22.19789457,
13.3138258,
13.15676647
],
[
23.15570626,
15.99621094,
16.34510095
],
[
23.03934362,
20.07897714,
20.05553939
],
[
23.23479261,
23.04809177,
23.11695638
],
[
23.11835555,
26.32379506,
26.74278919
],
[
26.70255901,
12.94177959,
16.92438655
],
[
26.26816437,
16.53853726,
19.42146575
],
[
26.38511802,
19.48558128,
22.75522832
],
[
26.65596523,
22.6672391,
26.25883359
],
[
26.30768315,
26.34600086,
29.90811794
],
[
16.54860902,
16.30010772,
3.11435038
],
[
16.28423628,
19.4225198,
6.16931886
],
[
16.40656123,
23.12079891,
10.10344453
],
[
16.360021,
26.34453862,
13.46830592
],
[
16.6350744,
29.15038719,
16.17139914
],
[
19.67711153,
16.29401565,
6.65459051
],
[
19.90081321,
19.77539705,
9.9346352
],
[
19.61843184,
23.10382036,
13.1377092
],
[
19.3242512,
26.01245502,
16.64277277
],
[
19.55389875,
29.77885334,
19.77071039
],
[
22.89890574,
16.63110654,
9.89567687
],
[
23.04804692,
19.55334996,
13.1047099
],
[
22.70632456,
22.96083448,
16.37036608
],
[
22.74783909,
26.50297363,
19.6362059
],
[
22.7929634,
29.569187,
22.77942741
],
[
26.64143332,
16.41058953,
12.91775314
],
[
26.37501555,
19.20306309,
16.349465
],
[
25.95308774,
23.08741885,
19.51360007
],
[
26.84243627,
26.28300097,
22.9010375
],
[
26.59105599,
29.38386529,
26.30116351
],
[
29.6433467,
16.56564982,
16.43344399
],
[
29.74432017,
19.77515411,
19.30886054
],
[
29.24492726,
22.92053087,
22.87524575
],
[
29.50503171,
26.22339962,
26.23550557
],
[
29.46161111,
29.91510883,
29.48942342
],
[
16.28751457,
16.44058847,
32.52572081
],
[
16.49952802,
3.45162426,
19.4166462
],
[
0.10867167,
6.55486459,
6.47211641
],
[
16.38328347,
26.52735865,
10.17923598
],
[
16.31732724,
13.38599385,
29.24199046
],
[
3.15837825,
0.28048482,
2.98543335
],
[
3.1068552,
3.4564558,
6.07786441
],
[
19.6732552,
23.01838341,
10.01349995
],
[
19.36571186,
26.2984956,
13.40277332
],
[
19.51520357,
30.03504249,
16.77347596
],
[
6.69374266,
16.22581661,
22.76501147
],
[
6.6131177,
3.47219337,
9.99856742
],
[
22.95741032,
22.50466425,
12.83733679
],
[
6.52893043,
9.91476534,
16.08057117
],
[
6.45548083,
13.16467919,
19.49637644
],
[
25.8564366,
16.56528582,
9.78294831
],
[
26.27870114,
19.78713128,
13.5074198
],
[
10.2075667,
6.53351361,
16.51900759
],
[
9.98406821,
10.00956577,
19.62621989
],
[
26.29403086,
29.33701231,
23.12771803
],
[
13.23001666,
16.73983423,
29.17956171
],
[
29.30828573,
19.87084992,
16.41060678
],
[
29.38956149,
23.03097524,
19.84961408
],
[
13.35129281,
9.66799238,
22.79054419
],
[
13.43626343,
12.88135579,
26.16827452
],
[
19.24583569,
3.7475339,
16.01432962
],
[
19.2984059,
6.77983354,
19.94756172
],
[
19.61893858,
10.07939475,
23.19783644
],
[
3.72634586,
13.15771983,
10.03819445
],
[
19.91612929,
16.50933104,
29.35701735
],
[
6.54869269,
19.51464608,
19.85647702
],
[
6.31451814,
6.63444602,
6.40471764
],
[
6.20196435,
9.7905491,
10.00301574
],
[
6.60277721,
13.10818859,
13.0739552
],
[
6.67905504,
16.22006456,
16.44872294
],
[
9.74254401,
19.12896844,
23.3027423
],
[
9.85546065,
6.50823599,
10.11464442
],
[
10.14427952,
9.53075494,
12.81656843
],
[
9.67972973,
13.33845525,
16.37773018
],
[
10.13364895,
16.18305814,
19.37080785
],
[
12.65055907,
19.19228715,
25.69398166
],
[
13.47599394,
6.56396787,
13.33721443
],
[
13.48439698,
9.93146235,
16.22279867
],
[
12.74493094,
13.66917122,
19.50272081
],
[
13.28071167,
16.29993607,
22.7027478
],
[
16.18810272,
19.96909503,
28.90058134
],
[
16.72345539,
7.14540347,
16.38465882
],
[
16.24094346,
9.69398223,
19.85463763
],
[
16.48691056,
12.87753774,
23.30831071
],
[
16.38897458,
16.45635002,
26.15592694
],
[
6.30382959,
6.28320644,
0.07735817
],
[
6.57009033,
10.29739021,
3.78531777
],
[
22.75095165,
13.35229348,
22.93904377
],
[
6.39434956,
16.42676699,
10.1573505
],
[
6.49622498,
20.0072222,
13.57516926
],
[
9.45246444,
6.63776242,
3.45203244
],
[
9.8138032,
9.60339573,
6.67628956
],
[
10.04939204,
13.13801654,
9.64237574
],
[
9.94598391,
16.4665522,
13.07303798
],
[
9.91641665,
19.80900083,
16.62423835
],
[
13.37664631,
22.83568804,
23.3689689
],
[
12.86483684,
9.38268555,
9.72908751
],
[
13.19174905,
13.62566864,
13.23842249
],
[
13.14656363,
16.32262692,
16.34459158
],
[
12.89319137,
19.6703345,
19.65438355
],
[
16.66127302,
22.74380126,
26.52795245
],
[
16.49152774,
10.20861484,
12.56531414
],
[
16.44014333,
13.28673968,
17.05792108
],
[
16.47028155,
16.14936467,
19.54653088
],
[
16.92236895,
19.85095641,
22.99273768
],
[
19.93496513,
23.00682773,
29.73409943
],
[
19.56542306,
10.04247095,
16.27716473
],
[
19.53321401,
12.93681155,
19.81765749
],
[
20.20542024,
16.35861362,
22.60755742
],
[
19.78676958,
19.91135918,
26.12869743
],
[
9.81670584,
9.81103707,
0.09095379
],
[
9.91244911,
13.21062562,
3.36104104
],
[
10.51494069,
16.42546408,
6.47459591
],
[
10.34374302,
19.64907714,
9.8149729
],
[
9.96730549,
22.88129971,
13.3143171
],
[
12.57862493,
9.47920462,
3.36304747
],
[
13.17130428,
13.16020607,
6.61660838
],
[
13.13965486,
16.57837503,
9.9418347
],
[
13.15160115,
20.21425019,
13.64711227
],
[
12.78937555,
22.95749968,
16.59021258
],
[
16.88340684,
26.34734959,
22.94906017
],
[
16.1166947,
13.13929957,
9.5833695
],
[
16.79008558,
16.04302236,
13.34307702
],
[
16.54610701,
19.55526162,
16.30720965
],
[
16.4090923,
22.9694458,
19.72882561
],
[
19.50660227,
9.75098203,
10.17482708
],
[
19.12942738,
13.17429397,
13.31377751
],
[
19.7248479,
16.26140728,
16.26722503
],
[
19.30213772,
19.95777162,
19.80156841
],
[
20.04228346,
22.82429449,
23.03640632
],
[
23.17379242,
10.22234466,
13.55522056
],
[
23.64792381,
12.92880783,
16.92964993
],
[
23.35778363,
16.84995862,
19.81309238
],
[
23.13407653,
19.46349064,
23.35381232
],
[
23.217124,
22.80138862,
26.32314115
],
[
13.61067353,
13.38438985,
0.53267951
],
[
29.75853078,
16.70214793,
19.55879534
],
[
13.16408572,
19.6340858,
6.71014269
],
[
13.18766456,
23.06184705,
9.92060034
],
[
29.47817786,
26.84787442,
29.61621755
],
[
16.34160763,
29.69118442,
19.09727286
],
[
16.56445122,
16.58027125,
6.18468684
],
[
16.76516654,
19.33592104,
9.93938986
],
[
16.33369507,
22.73998189,
13.17032579
],
[
16.12674822,
26.02307704,
16.68662505
],
[
19.83204747,
29.34283466,
22.98734076
],
[
19.59835978,
16.7268853,
9.71364528
],
[
19.78039104,
19.95517467,
13.21848135
],
[
19.54670582,
22.99246846,
16.40220883
],
[
19.70495357,
26.1063962,
19.55562677
],
[
22.64212459,
13.28632148,
10.18891779
],
[
23.23801933,
16.23856761,
13.07647495
],
[
22.9558487,
19.84082108,
16.65630712
],
[
22.97640484,
23.43571753,
19.30967314
],
[
23.15551063,
26.15835306,
22.76796684
],
[
26.10758051,
13.20282936,
12.95349592
],
[
26.28840397,
15.94362332,
16.024302
],
[
26.29610776,
19.84044723,
19.487068
],
[
26.21323243,
22.85285993,
23.20282879
],
[
26.04207961,
26.32597446,
25.97970736
]
] |
[
true,
true,
true
] |
Pb125Te125
|
PbTe
|
AB
|
[
"Pb",
"Te"
] |
[
0.5,
0.5
] |
[
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 250
| 2
| 0
|
[
0,
0,
0
] |
[
"PbTe_Fan_2021_309"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.