elements
sequencelengths 1
9
| nsites
int32 1
444
| chemical_formula_anonymous
stringlengths 1
18
| chemical_formula_reduced
stringlengths 1
23
| chemical_formula_descriptive
stringlengths 2
34
| nelements
int8 1
9
| dimension_types
sequencelengths 3
3
| nperiodic_dimensions
int8 3
3
| lattice_vectors
sequencelengths 3
3
| immutable_id
stringlengths 4
13
⌀ | cartesian_site_positions
sequencelengths 1
444
| species
stringlengths 138
1.25k
| species_at_sites
sequencelengths 1
444
| last_modified
stringlengths 19
19
| elements_ratios
sequencelengths 1
9
| stress_tensor
sequencelengths 0
3
| energy
float64 -2,749.01
5.19k
| magnetic_moments
sequencelengths 0
444
| forces
sequencelengths 0
444
| total_magnetization
float64 -340.3
383
⌀ | dos_ef
float64 -14.23
392
⌀ | functional
stringclasses 1
value | cross_compatibility
bool 1
class | entalpic_fingerprint
stringlengths 37
62
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"As",
"H",
"Li",
"O",
"S"
] | 128 | A16B8C4D3E | AsH16Li3O8S4 | As4 H64 Li12 O32 S16 | 5 | [
1,
1,
1
] | 3 | [
[
9.77715881,
0,
-2.98935134
],
[
0,
10.09181931,
0
],
[
0.00754601,
0,
14.51762977
]
] | mp-1196446 | [
[
4.888579405,
5.045909655,
-1.49467567
],
[
4.89235241,
5.045909655,
5.764139215
],
[
2.737814887933214,
2.7998062295860575,
-0.7318854775306008
],
[
7.0431169270667855,
2.7998062295860575,
5.001349022530601
],
[
7.046889932066786,
7.292013080413943,
12.2601639075306
],
[
2.741587892933214,
7.292013080413943,
6.5269294074693995
],
[
4.890465907499999,
4.046603881131345,
2.1347317725
],
[
4.8942389125,
6.045215428868655,
9.3935466575
],
[
0.7417449688365614,
1.2058500946949628,
13.057008523809785
],
[
9.046732856163437,
1.2058500946949628,
5.7300847911902135
],
[
9.042959851163438,
8.885969215305037,
-1.5287300938097848
],
[
0.7379719638365614,
8.885969215305037,
5.798193638809785
],
[
0.0056595075,
5.976165283703966,
10.8882223275
],
[
0.0018865025,
4.115654026296034,
3.6294074425
],
[
4.8942389125,
0.8545748554980276,
9.3935466575
],
[
4.890465907499999,
9.237244454501973,
2.1347317725
],
[
6.386989903308587,
5.437769246470294,
0.8399881511999063
],
[
3.3939419116914133,
5.437769246470294,
3.4294753938000935
],
[
3.397714916691413,
4.654050063529707,
10.688290278800093
],
[
6.390762908308587,
4.654050063529707,
8.098803036199907
],
[
4.979014151458974,
6.173565407053483,
0.8417958043263611
],
[
4.801917663541026,
6.173565407053483,
3.4276677406736384
],
[
4.805690668541026,
3.918253902946517,
10.686482625673637
],
[
4.982787156458974,
3.918253902946517,
8.100610689326361
],
[
2.615114892513279,
5.153070546606973,
0.05180186779390761
],
[
7.16581692248672,
5.153070546606973,
4.217661677206092
],
[
7.16958992748672,
4.938748763393027,
11.476476562206091
],
[
2.618887897513279,
4.938748763393027,
7.310616752793908
],
[
2.298125250754499,
5.544738191673989,
13.104397811330372
],
[
7.490352574245501,
5.544738191673989,
5.682695503669625
],
[
7.4865795692455,
4.54708111832601,
-1.576119381330374
],
[
2.294352245754499,
4.54708111832601,
5.845582926330374
],
[
5.212962816768417,
2.3229333540847104,
-0.5138626363893593
],
[
4.567968998231581,
2.3229333540847104,
4.783326181389359
],
[
4.571742003231581,
7.768885955915289,
12.04214106638936
],
[
5.216735821768418,
7.768885955915289,
6.744952248610639
],
[
5.1103447291329465,
2.468664068994379,
12.449136385862595
],
[
4.678133095867053,
2.468664068994379,
6.337956929137404
],
[
4.674360090867053,
7.6231552410056205,
-0.9208579558625954
],
[
5.106571724132947,
7.6231552410056205,
5.190321500862595
],
[
2.561708600091124,
3.5127186852928567,
1.8460996531909584
],
[
7.219223214908875,
3.5127186852928567,
2.4233638918090414
],
[
7.222996219908875,
6.579100624707143,
9.68217877680904
],
[
2.5654816050911244,
6.579100624707143,
9.10491453819096
],
[
3.3354206798740176,
2.128745860494339,
1.9576561807293307
],
[
6.445511135125983,
2.128745860494339,
2.3118073642706696
],
[
6.449284140125983,
7.963073449505661,
9.570622249270668
],
[
3.3391936848740174,
7.963073449505661,
9.21647106572933
],
[
0.104295214677572,
3.487865763714506,
13.602732138220533
],
[
9.684182610322427,
3.487865763714506,
5.184361176779465
],
[
9.680409605322426,
6.603953546285495,
-2.0744537082205357
],
[
0.10052220967757199,
6.603953546285495,
6.343917253220536
],
[
0.0780423566880321,
2.807229469115914,
0.507419386757874
],
[
9.702889458311967,
2.807229469115914,
3.762044158242126
],
[
9.706662463311968,
7.284589840884086,
11.020859043242124
],
[
0.0818153616880321,
7.284589840884086,
7.766234271757875
],
[
3.0410883570247353,
0.2767167772164621,
12.961587486996198
],
[
6.747389467975264,
0.2767167772164621,
5.825505828003802
],
[
6.743616462975264,
9.815102532783538,
-1.4333090569961984
],
[
3.037315352024735,
9.815102532783538,
5.702772601996198
],
[
2.6418109636939366,
9.977378987288338,
-0.09778111622312746
],
[
7.139120851306062,
9.977378987288338,
4.367244661223127
],
[
7.142893856306062,
0.1144403227116621,
11.626059546223125
],
[
2.645583968693937,
0.1144403227116621,
7.161033768776873
],
[
1.5580188639905592,
2.998720125832074,
11.15531654494272
],
[
8.230458961009441,
2.998720125832074,
7.6317767700572805
],
[
8.22668595600944,
7.093099184167925,
0.3729618850572809
],
[
1.5542458589905592,
7.093099184167925,
3.8965016599427194
],
[
2.3927079807366423,
1.6552126707572499,
11.20783163258557
],
[
7.395769844263358,
1.6552126707572499,
7.579261682414428
],
[
7.391996839263358,
8.43660663924275,
0.32044679741442783
],
[
2.388934975736642,
8.43660663924275,
3.9490167475855724
],
[
9.682985212387843,
9.086079900403027,
9.357113925877448
],
[
0.10549261261215749,
9.086079900403027,
9.42997938912255
],
[
0.1017196076121575,
1.005739409596973,
2.171164504122552
],
[
9.679212207387843,
1.005739409596973,
2.0982990408774476
],
[
8.37470595862703,
9.971659145939816,
9.227380475743592
],
[
1.4137718663729681,
9.971659145939816,
9.559712839256406
],
[
1.4099988613729681,
0.1201601640601839,
2.3008979542564076
],
[
8.370932953627031,
0.1201601640601839,
1.968565590743593
],
[
8.454921156133684,
4.663038241479965,
9.091977659348196
],
[
1.3335566688663159,
4.663038241479965,
9.695115655651803
],
[
1.3297836638663159,
5.428781068520035,
2.4363007706518034
],
[
8.451148151133685,
5.428781068520035,
1.833162774348196
],
[
1.2177263598748147,
7.221992909577176,
12.206867654881412
],
[
8.570751465125186,
7.221992909577176,
6.580225660118586
],
[
8.566978460125185,
2.869826400422824,
-0.6785892248814127
],
[
1.2139533548748147,
2.869826400422824,
4.948052769881412
],
[
3.527398819334134,
9.68826602474063,
10.601909094592676
],
[
6.261079005665865,
9.68826602474063,
8.185184220407324
],
[
6.257306000665865,
0.4035532852593696,
0.9263693354073246
],
[
3.523625814334134,
0.4035532852593696,
3.3430942095926746
],
[
6.175996630586494,
2.102041291908989,
10.650551209302703
],
[
3.612481194413506,
2.102041291908989,
8.136542105697297
],
[
3.608708189413506,
7.989778018091012,
0.8777272206972964
],
[
6.172223625586494,
7.989778018091012,
3.3917363243027037
],
[
5.420821553849953,
5.2986212234601515,
0.6545736449368345
],
[
4.360110261150047,
5.2986212234601515,
3.6148899000631656
],
[
4.363883266150047,
4.7931980865398485,
10.873704785063165
],
[
5.424594558849953,
4.7931980865398485,
7.913388529936834
],
[
2.842265518005519,
4.911667366274642,
-0.8679123478010696
],
[
6.938666296994479,
4.911667366274642,
5.137375892801069
],
[
6.93489329199448,
5.180151943725359,
-2.12143899219893
],
[
2.846038523005519,
5.180151943725359,
6.390902537198931
],
[
4.740756824779262,
2.8312705038307757,
-1.208399401998606
],
[
5.040174990220738,
2.8312705038307757,
5.477862946998606
],
[
5.043947995220738,
7.260548806169224,
12.736677831998607
],
[
4.744529829779261,
7.260548806169224,
6.050415483001393
],
[
3.3166447544153637,
2.9973057573557784,
1.4607738825052423
],
[
6.464287060584636,
2.9973057573557784,
2.8086896624947575
],
[
6.468060065584636,
7.094513552644222,
10.067504547494757
],
[
3.320417759415364,
7.094513552644222,
8.719588767505243
],
[
0.5699330776961551,
2.812855961135819,
14.151350014342844
],
[
9.218544747303845,
2.812855961135819,
4.635743300657156
],
[
9.214771742303846,
7.278963348864181,
-2.6230715843428434
],
[
0.5661600726961551,
7.278963348864181,
6.892535129342843
],
[
2.510469118562468,
0.583039823824478,
13.734454373419679
],
[
7.278008706437531,
0.583039823824478,
5.0526389415803195
],
[
7.274235701437531,
9.508779486175522,
-2.206175943419681
],
[
2.506696113562468,
9.508779486175522,
6.475639488419681
],
[
1.8588900330577192,
2.271599599555113,
11.763982299135385
],
[
7.92958779194228,
2.271599599555113,
7.023111015864615
],
[
7.92581478694228,
7.820219710444888,
-0.2357038691353841
],
[
1.8551170280577192,
7.820219710444888,
4.505167414135384
],
[
9.266699797237637,
9.936686753466555,
9.646184581801275
],
[
0.5217780277623613,
9.936686753466555,
9.140908733198723
],
[
0.5180050227623613,
0.1551325565334441,
1.8820938481987253
],
[
9.262926792237637,
0.1551325565334441,
2.387369696801275
]
] | [{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}] | [
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"As",
"As",
"As",
"As",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2019-01-12 05:40:07 | [
0.03125,
0.5,
0.09375,
0.25,
0.125
] | [
[
-0.44987594,
0,
0.03851932
],
[
0,
-1.15556173,
0
],
[
0.03851927,
0,
-1.52481987
]
] | -609.822665 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.01300698,
0.00833335,
-0.0074259
],
[
-0.01300698,
0.00833335,
0.0074259
],
[
-0.01300698,
-0.00833335,
0.0074259
],
[
0.01300698,
-0.00833335,
-0.0074259
],
[
0,
-0.02899469,
0
],
[
0,
0.02899469,
0
],
[
0.00006132,
0.0000355,
0.02945127
],
[
-0.00006132,
0.0000355,
-0.02945127
],
[
-0.00006132,
-0.0000355,
-0.02945127
],
[
0.00006132,
-0.0000355,
0.02945127
],
[
0,
-0.05045177,
0
],
[
0,
0.05045177,
0
],
[
0,
-0.04349258,
0
],
[
0,
0.04349258,
0
],
[
0.00227444,
0.04961103,
0.0011012
],
[
-0.00227444,
0.04961103,
-0.0011012
],
[
-0.00227444,
-0.04961103,
-0.0011012
],
[
0.00227444,
-0.04961103,
0.0011012
],
[
0.04919388,
0.00575903,
-0.04169738
],
[
-0.04919388,
0.00575903,
0.04169738
],
[
-0.04919388,
-0.00575903,
0.04169738
],
[
0.04919388,
-0.00575903,
-0.04169738
],
[
-0.05206222,
0.06992786,
0.06687528
],
[
0.05206222,
0.06992786,
-0.06687528
],
[
0.05206222,
-0.06992786,
-0.06687528
],
[
-0.05206222,
-0.06992786,
0.06687528
],
[
0.02678988,
0.00007982,
0.08380734
],
[
-0.02678988,
0.00007982,
-0.08380734
],
[
-0.02678988,
-0.00007982,
-0.08380734
],
[
0.02678988,
-0.00007982,
0.08380734
],
[
0.0419399,
-0.04097369,
-0.00219453
],
[
-0.0419399,
-0.04097369,
0.00219453
],
[
-0.0419399,
0.04097369,
0.00219453
],
[
0.0419399,
0.04097369,
-0.00219453
],
[
0.01491671,
-0.02227931,
0.04775764
],
[
-0.01491671,
-0.02227931,
-0.04775764
],
[
-0.01491671,
0.02227931,
-0.04775764
],
[
0.01491671,
0.02227931,
0.04775764
],
[
-0.02681199,
0.01329132,
0.0102135
],
[
0.02681199,
0.01329132,
-0.0102135
],
[
0.02681199,
-0.01329132,
-0.0102135
],
[
-0.02681199,
-0.01329132,
0.0102135
],
[
-0.08624907,
0.0479214,
0.00718875
],
[
0.08624907,
0.0479214,
-0.00718875
],
[
0.08624907,
-0.0479214,
-0.00718875
],
[
-0.08624907,
-0.0479214,
0.00718875
],
[
-0.10340637,
0.10872965,
-0.02267104
],
[
0.10340637,
0.10872965,
0.02267104
],
[
0.10340637,
-0.10872965,
0.02267104
],
[
-0.10340637,
-0.10872965,
-0.02267104
],
[
0.03098485,
0.08385629,
-0.08744772
],
[
-0.03098485,
0.08385629,
0.08744772
],
[
-0.03098485,
-0.08385629,
0.08744772
],
[
0.03098485,
-0.08385629,
-0.08744772
],
[
0.0113134,
-0.03134072,
0.06733725
],
[
-0.0113134,
-0.03134072,
-0.06733725
],
[
-0.0113134,
0.03134072,
-0.06733725
],
[
0.0113134,
0.03134072,
0.06733725
],
[
0.06644886,
-0.05925137,
-0.03898755
],
[
-0.06644886,
-0.05925137,
0.03898755
],
[
-0.06644886,
0.05925137,
0.03898755
],
[
0.06644886,
0.05925137,
-0.03898755
],
[
0.09216351,
-0.00795955,
-0.06245087
],
[
-0.09216351,
-0.00795955,
0.06245087
],
[
-0.09216351,
0.00795955,
0.06245087
],
[
0.09216351,
0.00795955,
-0.06245087
],
[
-0.00941376,
-0.02230422,
-0.05999903
],
[
0.00941376,
-0.02230422,
0.05999903
],
[
0.00941376,
0.02230422,
0.05999903
],
[
-0.00941376,
0.02230422,
-0.05999903
],
[
-0.04597696,
-0.02827328,
0.0070405
],
[
0.04597696,
-0.02827328,
-0.0070405
],
[
0.04597696,
0.02827328,
-0.0070405
],
[
-0.04597696,
0.02827328,
0.0070405
],
[
-0.03559873,
-0.06021885,
-0.04680419
],
[
0.03559873,
-0.06021885,
0.04680419
],
[
0.03559873,
0.06021885,
0.04680419
],
[
-0.03559873,
0.06021885,
-0.04680419
],
[
0.06078344,
0.03786232,
-0.02913079
],
[
-0.06078344,
0.03786232,
0.02913079
],
[
-0.06078344,
-0.03786232,
0.02913079
],
[
0.06078344,
-0.03786232,
-0.02913079
],
[
-0.02408068,
-0.01372687,
-0.06677572
],
[
0.02408068,
-0.01372687,
0.06677572
],
[
0.02408068,
0.01372687,
0.06677572
],
[
-0.02408068,
0.01372687,
-0.06677572
],
[
0.04596334,
0.02727418,
-0.01345181
],
[
-0.04596334,
0.02727418,
0.01345181
],
[
-0.04596334,
-0.02727418,
0.01345181
],
[
0.04596334,
-0.02727418,
-0.01345181
],
[
0.03125793,
-0.06593427,
-0.08132383
],
[
-0.03125793,
-0.06593427,
0.08132383
],
[
-0.03125793,
0.06593427,
0.08132383
],
[
0.03125793,
0.06593427,
-0.08132383
],
[
0.02212481,
0.06671728,
0.01553132
],
[
-0.02212481,
0.06671728,
-0.01553132
],
[
-0.02212481,
-0.06671728,
-0.01553132
],
[
0.02212481,
-0.06671728,
0.01553132
],
[
-0.07883259,
0.11199635,
-0.14701508
],
[
0.07883259,
0.11199635,
0.14701508
],
[
0.07883259,
-0.11199635,
0.14701508
],
[
-0.07883259,
-0.11199635,
-0.14701508
],
[
0.02658213,
-0.04700529,
0.0014707
],
[
-0.02658213,
-0.04700529,
-0.0014707
],
[
-0.02658213,
0.04700529,
-0.0014707
],
[
0.02658213,
0.04700529,
0.0014707
],
[
-0.013723,
-0.09477618,
0.06754444
],
[
0.013723,
-0.09477618,
-0.06754444
],
[
0.013723,
0.09477618,
-0.06754444
],
[
-0.013723,
0.09477618,
0.06754444
],
[
-0.06971355,
-0.0352826,
0.18087893
],
[
0.06971355,
-0.0352826,
-0.18087893
],
[
0.06971355,
0.0352826,
-0.18087893
],
[
-0.06971355,
0.0352826,
0.18087893
],
[
0.07974614,
-0.11301163,
-0.06879485
],
[
-0.07974614,
-0.11301163,
0.06879485
],
[
-0.07974614,
0.11301163,
0.06879485
],
[
0.07974614,
0.11301163,
-0.06879485
],
[
-0.0058258,
0.02643056,
-0.05037527
],
[
0.0058258,
0.02643056,
0.05037527
],
[
0.0058258,
-0.02643056,
0.05037527
],
[
-0.0058258,
-0.02643056,
-0.05037527
],
[
0.00197743,
-0.01406978,
0.0033334
],
[
-0.00197743,
-0.01406978,
-0.0033334
],
[
-0.00197743,
0.01406978,
-0.0033334
],
[
0.00197743,
0.01406978,
0.0033334
]
] | 0 | -0.230772 | pbe | true | 459d3f09e632bc64930ea4532fbf3bdb_13_Li12As4H64S16O32 |
[
"As",
"H",
"Li",
"O",
"Zn"
] | 40 | A5B2CDE | AsH2LiO5Zn | As4 H8 Li4 O20 Zn4 | 5 | [
1,
1,
1
] | 3 | [
[
11.08621167,
0,
0
],
[
0,
8.46595711,
0
],
[
0,
0,
5.21551313
]
] | mp-774651 | [
[
1.997951191475215,
5.717178005229402,
1.3775798981080498
],
[
3.5451546435247856,
1.4841994502294023,
3.98533646310805
],
[
7.541057026475216,
6.981757659770597,
1.3775798981080498
],
[
9.088260478524786,
2.7487791047705974,
3.98533646310805
],
[
1.371783774966476,
7.355663766937719,
3.978635832614282
],
[
4.171322060033524,
3.12268521193772,
1.3708792676142822
],
[
6.914889609966477,
5.34327189806228,
3.978635832614282
],
[
9.714427895033523,
1.11029334306228,
1.3708792676142822
],
[
1.894108531418309,
0.6688607301560912,
1.3440864986487655
],
[
3.6489973035816914,
4.901839285156091,
3.951843063648765
],
[
7.437214366418309,
3.5641178248439087,
1.3440864986487655
],
[
9.192103138581691,
7.797096379843909,
3.951843063648765
],
[
0.18232627609138743,
3.8195398145120216,
3.090576434393994
],
[
0.45621268746837124,
2.8053593819451472,
4.286932115446964
],
[
5.086893147531629,
7.038337936945147,
1.679175550446964
],
[
5.360779558908613,
8.052518369512022,
0.48281986939399396
],
[
5.725432111091387,
0.4134387404879784,
3.090576434393994
],
[
5.999318522468371,
1.4276191730548526,
4.286932115446964
],
[
10.62999898253163,
5.660597728054853,
1.679175550446964
],
[
10.903885393908613,
4.646417295487978,
0.48281986939399396
],
[
0.1649689270660185,
4.981119079150971,
1.3363904353190061
],
[
0.48131320103465164,
1.531203883316831,
0.890759938763871
],
[
1.8659830341357524,
7.545036899020746,
0.6623179602235687
],
[
2.1021950615324587,
0.5060367549104543,
3.050635721913666
],
[
2.2978443033603853,
5.7363412917648855,
3.297697603879381
],
[
3.2452615316396156,
1.503362736764885,
0.6899410388793816
],
[
3.440910773467542,
4.739015309910454,
0.4428791569136662
],
[
3.6771228008642485,
3.3120583440207456,
3.2700745252235683
],
[
5.061792633965348,
5.764182438316831,
3.498516503763871
],
[
5.378136907933982,
0.7481405241509705,
3.944147000319006
],
[
5.708074762066019,
7.717816585849029,
1.3363904353190061
],
[
6.024419036034652,
2.7017746716831685,
0.890759938763871
],
[
7.409088869135752,
5.153898765979253,
0.6623179602235687
],
[
7.645300896532459,
3.7269418000895453,
3.050635721913666
],
[
7.840950138360386,
6.962594373235114,
3.297697603879381
],
[
8.788367366639616,
2.7296158182351147,
0.6899410388793816
],
[
8.984016608467543,
7.959920355089546,
0.4428791569136662
],
[
9.220228635864249,
0.9209202109792541,
3.2700745252235683
],
[
10.60489846896535,
6.934753226683169,
3.498516503763871
],
[
10.921242742933982,
3.4848380308490294,
3.944147000319006
]
] | [{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Li",
"Li",
"Li",
"Li",
"Zn",
"Zn",
"Zn",
"Zn",
"As",
"As",
"As",
"As",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2014-02-20 05:50:24 | [
0.1,
0.2,
0.1,
0.5,
0.1
] | [] | -214.073261 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [] | 0 | -0.038997 | pbe | true | 11a5830f56836fd3e94bf88eaaa0b2c1_33_Li4Zn4As4H8O20 |
[
"Sb",
"Sr"
] | 5 | A4B | Sb4Sr | Sr1 Sb4 | 2 | [
1,
1,
1
] | 3 | [
[
-3.56534985,
3.56534985,
3.56534985
],
[
3.56534985,
-3.56534985,
3.56534985
],
[
3.56534985,
3.56534985,
-3.56534985
]
] | agm005415715 | [
[
0,
0,
0
],
[
-1.782674925,
1.782674925,
1.782674925
],
[
1.782674925,
1.782674925,
1.782674925
],
[
1.782674925,
-1.782674925,
1.782674925
],
[
1.782674925,
1.782674925,
-1.782674925
]
] | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Sr",
"Sb",
"Sb",
"Sb",
"Sb"
] | 2023-11-16 06:57:59 | [
0.8,
0.2
] | [
[
0.3413351,
0,
0
],
[
0,
0.3413351,
0
],
[
0,
0,
0.3413351
]
] | -17.323021 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000002 | 4.318709 | pbe | true | 38f73083d88aa235c8c8c9d66617f3e3_229_Sr1Sb4 |
[
"As",
"H",
"Mo",
"O",
"Sr"
] | 56 | A8B3CDE | AsH3MoO8Sr | As4 H12 Mo4 O32 Sr4 | 5 | [
1,
1,
1
] | 3 | [
[
6.67937803,
5.20310276,
-4.06137897
],
[
-6.67937803,
5.20310276,
4.06137897
],
[
0.09045732,
0,
9.91659408
]
] | mp-735578 | [
[
1.2574058982573746,
2.812973893332647,
5.470276299401263
],
[
-1.1217199182573745,
2.812973893332647,
9.404614820598736
],
[
-1.1669485782573743,
7.593231626667354,
4.446317780598736
],
[
1.2121772382573746,
7.593231626667354,
0.511979259401263
],
[
4.668385935375587,
6.160335057182474,
-0.5645804248360767
],
[
-4.623157275375588,
6.160335057182474,
5.5228774648360766
],
[
-4.577928615375588,
4.245870462817527,
10.481174504836076
],
[
4.713614595375588,
4.245870462817527,
4.393716615163923
],
[
2.5862981766782873,
6.061070418820277,
6.632237882535473
],
[
-2.450612196678287,
6.061070418820277,
8.242653237464525
],
[
-2.495840856678287,
4.345135101179724,
3.284356197464527
],
[
2.5410695166782866,
4.345135101179723,
1.673940842535473
],
[
0.2787825562570172,
6.406984033069094,
6.601029331218447
],
[
-0.14309657625701733,
6.406984033069094,
8.273861788781552
],
[
-0.18832523625701722,
3.9992214869309066,
3.3155647487815516
],
[
0.23355389625701733,
3.9992214869309066,
1.6427322912184479
],
[
-1.7618466860048814,
4.01687056758591,
6.413535416338422
],
[
1.8975326660048815,
4.01687056758591,
8.461355703661578
],
[
1.8523040060048812,
6.389334952414091,
3.5030586636615775
],
[
-1.8070753460048814,
6.3893349524140906,
1.455238376338422
],
[
-1.6195134461965086,
2.4616568048365424,
6.244535316769445
],
[
1.7551994261965085,
2.4616568048365424,
8.630355803230554
],
[
1.7099707661965091,
7.9445487151634575,
3.672058763230554
],
[
-1.664742106196509,
7.944548715163458,
1.2862382767694456
],
[
2.553735857715175,
5.951104194794394,
8.335233122630124
],
[
-2.4180498777151747,
5.951104194794394,
6.539657997369876
],
[
-2.463278537715174,
4.4551013252056055,
1.581360957369876
],
[
2.5085071977151743,
4.455101325205606,
3.376936082630124
],
[
3.1215959674121403,
7.491484327823223,
5.880889356508579
],
[
-2.9859099874121404,
7.491484327823223,
8.99400176349142
],
[
-3.031138647412141,
2.914721192176778,
4.0357047234914205
],
[
3.0763673074121414,
2.914721192176778,
0.9225923165085791
],
[
3.209932399336749,
4.624022085519083,
5.949681463097165
],
[
-3.074246419336749,
4.624022085519083,
8.925209656902833
],
[
-3.119475079336749,
5.782183434480918,
3.966912616902834
],
[
3.1647037393367485,
5.782183434480918,
0.9913844230971657
],
[
0.8684199711960902,
5.839697543800434,
6.076637244294788
],
[
-0.7327339911960904,
5.839697543800433,
8.79825387570521
],
[
-0.7779626511960904,
4.566507976199567,
3.8399568357052116
],
[
0.8231913111960908,
4.566507976199567,
1.1183402042947885
],
[
-1.4986811301776155,
1.7359010277684181,
1.98195508955738
],
[
1.5439097901776153,
1.7359010277684181,
2.97634195044262
],
[
1.5891384501776158,
8.670304492231582,
7.93463899044262
],
[
-1.4534524701776161,
8.670304492231583,
6.94025212955738
],
[
4.905114533631296,
4.433342573835618,
-0.8536607338369944
],
[
-4.859885873631295,
4.433342573835618,
5.811957773836994
],
[
-4.814657213631295,
5.972862946164383,
10.770254813836994
],
[
4.950343193631295,
5.9728629461643825,
4.104636306163005
],
[
-0.7513833983247478,
1.3852484795568207,
4.6572548220915495
],
[
0.7966120583247477,
1.3852484795568207,
0.30104221790845026
],
[
0.8418407183247479,
9.020957040443179,
5.259339257908451
],
[
-0.7061547383247476,
9.020957040443179,
9.615551862091548
],
[
-1.2421189908066181,
3.2367242598781805,
6.7124345390258195
],
[
1.3778049708066185,
3.23672425987818,
8.16245658097418
],
[
1.3325763108066189,
7.169481260121819,
3.20415954097418
],
[
-1.287347650806619,
7.169481260121819,
1.7541374990258198
]
] | [{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Sr",
"Sr",
"Sr",
"Sr",
"Mo",
"Mo",
"Mo",
"Mo",
"As",
"As",
"As",
"As",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2014-01-20 12:58:04 | [
0.07142857142857142,
0.21428571428571427,
0.07142857142857142,
0.5714285714285714,
0.07142857142857142
] | [] | -339.441216 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [] | 0 | 0.368784 | pbe | true | d6d3c47379846f8cef9362b32bd5896a_15_Sr4Mo4As4H12O32 |
[
"As",
"H",
"Na",
"O",
"P"
] | 116 | A30B22C4DE | AsH30Na4O22P | As2 H60 Na8 O44 P2 | 5 | [
1,
1,
1
] | 3 | [
[
-9.33585939,
0,
0.92262642
],
[
0.02743669,
0,
-10.56001905
],
[
0,
-11.03902152,
0
]
] | mp-1221862 | [
[
-5.998821961075175,
-4.376115956561124,
-4.442965234818582
],
[
-1.3171739210751747,
-1.1433948034388761,
-10.184287969818582
],
[
-3.30852560887404,
-6.665970547763904,
-5.194071447147369
],
[
-7.990173648874039,
-9.892561732236096,
0.5472512878526303
],
[
-5.897967877135705,
-1.1509842411240914,
-4.45315110192973
],
[
-1.2163198371357051,
-4.368526518875909,
-10.19447383692973
],
[
-3.415942624566238,
-9.876416942482667,
-5.181760551728181
],
[
-8.097590664566239,
-6.682115337517334,
0.559562183271819
],
[
-5.622769698458706,
-2.6127394576400835,
-8.88422029748765
],
[
-0.9685583484587057,
-2.906771302359917,
-4.065523982487651
],
[
-3.6897966545434726,
-8.433122060874139,
-0.7480471989336428
],
[
-8.344008004543474,
-8.125410219125861,
-5.566743513933643
],
[
-3.7951127409983116,
-2.7846910945408827,
-0.5058146835586713
],
[
-8.449324090998312,
-2.734819665459118,
-5.324510998558671
],
[
-5.520980407123033,
-8.266864682444002,
-9.14299300961043
],
[
-0.8667690571230338,
-8.291667597555998,
-4.324296694610431
],
[
-3.657236983897618,
-2.823208889989327,
-4.929974503098786
],
[
-8.33888502389762,
-2.696301870010673,
0.8113482319012134
],
[
-5.702305191295801,
-8.209938987440312,
-4.66692910842837
],
[
-1.020657151295802,
-8.34859329255969,
-10.40825184342837
],
[
-6.051776788295045,
-9.846399414385052,
-6.2286634410873445
],
[
-1.3975654382950458,
-6.712132865614949,
-1.409967126087344
],
[
-3.309777278362859,
-1.1894321595663144,
-3.3772683243459127
],
[
-7.963988628362858,
-4.330078600433685,
-8.195964639345911
],
[
-7.784981976218576,
-6.543753014517161,
-3.408073690655818
],
[
-3.103333936218576,
-10.01477926548284,
-9.149396425655818
],
[
-1.5010817252503785,
-4.506018304639015,
-6.281852743125658
],
[
-6.182729765250379,
-1.0134924553609848,
-0.5405300081256585
],
[
-4.289626526992204,
-0.6098344061205504,
-8.7632861597169
],
[
-8.971274566992204,
-4.9096763538794495,
-3.021963424716901
],
[
-4.977109553022522,
-10.295986306171383,
-0.8457697593771781
],
[
-0.2954615130225226,
-6.262545973828618,
-6.587092494377178
],
[
-7.159359000596254,
-5.625546522771221,
-2.237540181951135
],
[
-2.477710960596254,
-10.93298575722878,
-7.978862916951134
],
[
-2.142232366564901,
-5.445652530667212,
-7.4090430862202865
],
[
-6.823880406564901,
-0.073858229332788,
-1.6677203512202863
],
[
-3.3831235883585027,
-4.521144523876796,
-3.166633476223592
],
[
-8.037334938358503,
-0.9983662361232049,
-7.985329791223591
],
[
-5.967421033405102,
-6.510722275105448,
-6.4583630817475735
],
[
-1.313209683405102,
-10.047810004894552,
-1.6396667667475733
],
[
-4.345789879334598,
-3.0448939682028913,
-6.376548542134996
],
[
-9.027437919334599,
-2.474616791797109,
-0.6352258071349968
],
[
-4.935232205288364,
-8.034842112528034,
-3.2557417927877705
],
[
-0.25358416528836425,
-8.523690167471967,
-8.99706452778777
],
[
-2.7230429475050038,
-2.755457778532049,
-1.6710365116047505
],
[
-7.377254297505003,
-2.764052981467951,
-6.48973282660475
],
[
-6.588916640898784,
-8.281101377327701,
-7.9570624305766575
],
[
-1.9347052908987845,
-8.2774309026723,
-3.138366115576658
],
[
-2.68470545268895,
-2.9418890791802017,
-8.309698338265989
],
[
-7.366353492688949,
-2.5776216808197985,
-2.5683756032659897
],
[
-6.609394081176369,
-8.129324435376423,
-1.331623383510959
],
[
-1.9277460411763687,
-8.429207844623578,
-7.072946118510959
],
[
-5.472153683536658,
-0.0644178789093144,
-7.026941944263063
],
[
-0.817942333536659,
-5.455092881090685,
-2.2082456292630637
],
[
-3.827415781607414,
-10.931972816614104,
-2.598983173534742
],
[
-8.481627131607413,
-5.626559463385896,
-7.417679488534742
],
[
-4.027246006438429,
-5.859534038517749,
-2.5646207820110414
],
[
-8.681457356438429,
-10.69899824148225,
-7.383317097011041
],
[
-5.254710269592391,
-5.203985057259005,
-7.059441135766776
],
[
-0.6004989195923903,
-0.3155257027409952,
-2.240744820766777
],
[
-7.948213589693886,
-10.122913215074368,
-3.587977838167139
],
[
-3.266565549693886,
-6.435619064925634,
-9.329300573167139
],
[
-1.347349989284164,
-0.8960060259572833,
-6.126089171969953
],
[
-6.028998029284163,
-4.623504734042717,
-0.3847664369699538
],
[
-8.331041486575982,
-0.5826190232455728,
-3.1228143112643174
],
[
-3.6493934465759827,
-4.936891736754427,
-8.864137046264318
],
[
-0.9407859651777267,
-10.415755494835205,
-6.493546315474827
],
[
-5.622434005177727,
-6.142776785164796,
-0.7522235804748275
],
[
-1.3674603358515853,
-2.679288088483188,
-7.5204856759702166
],
[
-6.049108375851586,
-2.840222671516812,
-1.7791629409702159
],
[
-7.926476956489566,
-8.36072837852641,
-2.141034906712079
],
[
-3.2448289164895665,
-8.197803901473591,
-7.882357641712078
],
[
-4.482653575274038,
-3.6018686821162125,
-8.070061352213306
],
[
-9.164301615274038,
-1.9176420778837873,
-2.3287386172133067
],
[
-4.729363248162593,
-7.544991383259439,
-1.4695782893205802
],
[
-0.047715208162593,
-9.013540896740562,
-7.21090102432058
],
[
-7.580720082348906,
-10.990326188270977,
-3.286044608995433
],
[
-2.8990720423489056,
-5.5682060917290235,
-9.027367343995433
],
[
-1.7016157055199128,
-0.001439488406208,
-6.367253739036072
],
[
-6.383263745519913,
-5.518071271593793,
-0.6259310040360724
],
[
-7.5825534004029365,
-5.613635418551141,
-3.144886950322836
],
[
-2.9009053604029367,
-10.94489686144886,
-8.886209685322836
],
[
-1.7250943559902732,
-5.4404888075708016,
-6.501121964854763
],
[
-6.406742395990273,
-0.0790219524291984,
-0.7597992298547627
],
[
-2.8229396683354078,
-2.775911650335811,
-0.6833901993975399
],
[
-7.477151018335407,
-2.743599109664189,
-5.502086514397539
],
[
-6.486882525619965,
-8.253911163421789,
-8.942134427498729
],
[
-1.832671175619966,
-8.304621116578213,
-4.123438112498729
],
[
-7.217010136679298,
-2.7537790745295023,
-8.278496010367803
],
[
-2.562798786679298,
-2.7657316854704974,
-3.459799695367804
],
[
-2.2542143627648463,
-8.27725615496164,
-1.298944264973546
],
[
-6.9084257127648465,
-8.281276125038362,
-6.117640579973545
],
[
-1.7249318666326714,
-2.754824138696801,
-8.436341595655598
],
[
-6.406579906632671,
-2.7646866213031993,
-2.695018860655599
],
[
-7.577787696031293,
-8.269679191370741,
-1.224013142425924
],
[
-2.8961396560312935,
-8.288853088629258,
-6.965335877425924
],
[
-5.46488530910636,
-10.640086516116899,
-6.153660554966395
],
[
-0.8106739591063602,
-5.918445763883103,
-1.3349642399663952
],
[
-3.8471448406488498,
-0.360841879592532,
-3.4675409759686406
],
[
-8.501356190648849,
-5.158668880407468,
-8.286237290968641
],
[
-5.583046091665027,
-2.829070279245802,
-0.02397033629399008
],
[
-0.9013980516650271,
-2.6904404807541984,
-5.76529307129399
],
[
-3.717251428487127,
-8.272701896243348,
-9.76668155756441
],
[
-8.398899468487127,
-8.285830383756652,
-4.025358822564411
],
[
-4.507676879267325,
-2.8096423741021086,
-5.426571802657227
],
[
-9.189324919267325,
-2.709868385897892,
0.31475093234277274
],
[
-4.823493106852748,
-8.208738052289151,
-4.223445831503192
],
[
-0.14184506685274859,
-8.34979422771085,
-9.96476856650319
],
[
-5.2459275359977235,
-0.9135710962194769,
-8.536979875915073
],
[
-0.5917161859977234,
-4.605939663780523,
-3.718283560915072
],
[
-4.046649767652162,
-9.976237073796836,
-1.088369795200266
],
[
-8.70086111765216,
-6.582295206203165,
-5.907066110200265
],
[
-3.975786263926944,
-5.283381011737301,
-3.3584446971415565
],
[
-8.629997613926944,
-0.2361297482626992,
-8.177141012141556
],
[
-5.340745969893637,
-5.7789921232154615,
-6.266386925613953
],
[
-0.6865346198936371,
-10.77954015678454,
-1.447690610613954
]
] | [{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"As",
"As",
"P",
"P",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2019-04-18 22:05:23 | [
0.017241379310344827,
0.5172413793103449,
0.06896551724137931,
0.3793103448275862,
0.017241379310344827
] | [
[
3.28718047,
0,
-0.70766087
],
[
0,
2.4702309,
0
],
[
-0.70766085,
0,
-0.15680105
]
] | -595.079164 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.02830665,
-0.01343025,
0.02630612
],
[
-0.02830665,
0.01343025,
0.02630612
],
[
0.0136936,
0.01335119,
-0.02985506
],
[
0.0136936,
-0.01335119,
-0.02985506
],
[
-0.00139594,
-0.00477285,
-0.0239662
],
[
-0.00139594,
0.00477285,
-0.0239662
],
[
0.00567994,
0.01458914,
-0.01641775
],
[
0.00567994,
-0.01458914,
-0.01641775
],
[
0.02553846,
0.00283924,
-0.02094063
],
[
0.02553846,
-0.00283924,
-0.02094063
],
[
0.10520684,
-0.00472732,
0.04294365
],
[
0.10520684,
0.00472732,
0.04294365
],
[
-0.10587919,
-0.02302429,
-0.00106372
],
[
-0.10587919,
0.02302429,
-0.00106372
],
[
0.1088039,
0.00760314,
0.00881592
],
[
0.1088039,
-0.00760314,
0.00881592
],
[
0.08190549,
-0.00779601,
0.0287668
],
[
0.08190549,
0.00779601,
0.0287668
],
[
-0.08566434,
0.01329112,
-0.00967601
],
[
-0.08566434,
-0.01329112,
-0.00967601
],
[
-0.05042397,
0.04934039,
-0.01137405
],
[
-0.05042397,
-0.04934039,
-0.01137405
],
[
0.05090201,
-0.02316738,
0.03190413
],
[
0.05090201,
0.02316738,
0.03190413
],
[
-0.06184923,
-0.14278997,
0.01636528
],
[
-0.06184923,
0.14278997,
0.01636528
],
[
0.08263275,
0.09348423,
-0.05010591
],
[
0.08263275,
-0.09348423,
-0.05010591
],
[
-0.02709306,
-0.04473161,
0.06173606
],
[
-0.02709306,
0.04473161,
0.06173606
],
[
0.01553163,
-0.07965678,
-0.10192006
],
[
0.01553163,
0.07965678,
-0.10192006
],
[
-0.056323,
-0.01970955,
-0.01089624
],
[
-0.056323,
0.01970955,
-0.01089624
],
[
0.08631241,
-0.04912153,
-0.01189761
],
[
0.08631241,
0.04912153,
-0.01189761
],
[
0.01432746,
0.05303584,
0.04380224
],
[
0.01432746,
-0.05303584,
0.04380224
],
[
-0.02138075,
-0.0634853,
-0.0402981
],
[
-0.02138075,
0.0634853,
-0.0402981
],
[
0.01751294,
-0.01577836,
0.09265626
],
[
0.01751294,
0.01577836,
0.09265626
],
[
-0.03666906,
0.0213829,
-0.06368959
],
[
-0.03666906,
-0.0213829,
-0.06368959
],
[
-0.04119567,
-0.0073153,
0.03161636
],
[
-0.04119567,
0.0073153,
0.03161636
],
[
0.04048273,
-0.00030997,
-0.01642976
],
[
0.04048273,
0.00030997,
-0.01642976
],
[
-0.10547315,
-0.0288118,
0.04361304
],
[
-0.10547315,
0.0288118,
0.04361304
],
[
0.15306941,
0.03889499,
-0.05456381
],
[
0.15306941,
-0.03889499,
-0.05456381
],
[
-0.02043681,
0.04830137,
-0.01535907
],
[
-0.02043681,
-0.04830137,
-0.01535907
],
[
0.00047806,
-0.02677087,
0.00676793
],
[
0.00047806,
0.02677087,
0.00676793
],
[
0.01309279,
0.03936772,
-0.03136408
],
[
0.01309279,
-0.03936772,
-0.03136408
],
[
-0.02126296,
-0.03770918,
0.02734874
],
[
-0.02126296,
0.03770918,
0.02734874
],
[
-0.00279726,
0.02038985,
0.07122118
],
[
-0.00279726,
-0.02038985,
0.07122118
],
[
0.01667193,
0.03025619,
-0.06379302
],
[
0.01667193,
-0.03025619,
-0.06379302
],
[
-0.04815492,
0.02127827,
0.06071047
],
[
-0.04815492,
-0.02127827,
0.06071047
],
[
0.04090185,
0.01725142,
-0.09162175
],
[
0.04090185,
-0.01725142,
-0.09162175
],
[
-0.06184396,
-0.02998105,
-0.03906221
],
[
-0.06184396,
0.02998105,
-0.03906221
],
[
0.09618967,
0.04141993,
0.09554043
],
[
0.09618967,
-0.04141993,
0.09554043
],
[
0.00044769,
-0.04379231,
-0.05098807
],
[
0.00044769,
0.04379231,
-0.05098807
],
[
-0.02459159,
0.11964823,
0.03862604
],
[
-0.02459159,
-0.11964823,
0.03862604
],
[
0.01794095,
0.0981832,
-0.02063121
],
[
0.01794095,
-0.0981832,
-0.02063121
],
[
-0.01852683,
-0.10372551,
-0.02296505
],
[
-0.01852683,
0.10372551,
-0.02296505
],
[
0.15754092,
0.04936852,
0.04620512
],
[
0.15754092,
-0.04936852,
0.04620512
],
[
-0.10979889,
-0.08771563,
-0.03759068
],
[
-0.10979889,
0.08771563,
-0.03759068
],
[
0.01307235,
0.00839814,
-0.09020778
],
[
0.01307235,
-0.00839814,
-0.09020778
],
[
-0.03336504,
-0.00442624,
0.09973631
],
[
-0.03336504,
0.00442624,
0.09973631
],
[
0.09187928,
0.07730748,
0.03723686
],
[
0.09187928,
-0.07730748,
0.03723686
],
[
-0.11773687,
-0.04549577,
-0.02882354
],
[
-0.11773687,
0.04549577,
-0.02882354
],
[
0.02876769,
0.01116459,
0.09456089
],
[
0.02876769,
-0.01116459,
0.09456089
],
[
-0.0886803,
-0.06799886,
-0.18657253
],
[
-0.0886803,
0.06799886,
-0.18657253
],
[
-0.04697612,
-0.01598445,
0.00257997
],
[
-0.04697612,
0.01598445,
0.00257997
],
[
0.00887153,
0.05286326,
0.04802503
],
[
0.00887153,
-0.05286326,
0.04802503
],
[
0.05617235,
0.00915177,
0.01493657
],
[
0.05617235,
-0.00915177,
0.01493657
],
[
-0.0572947,
0.06168932,
-0.00548279
],
[
-0.0572947,
-0.06168932,
-0.00548279
],
[
-0.03437026,
0.01650786,
-0.08634227
],
[
-0.03437026,
-0.01650786,
-0.08634227
],
[
0.02387877,
-0.0309013,
0.11939075
],
[
0.02387877,
0.0309013,
0.11939075
],
[
-0.00515252,
0.02925928,
-0.06301902
],
[
-0.00515252,
-0.02925928,
-0.06301902
],
[
-0.04746867,
-0.06358763,
0.07395427
],
[
-0.04746867,
0.06358763,
0.07395427
],
[
-0.03833962,
-0.06476562,
0.06350264
],
[
-0.03833962,
0.06476562,
0.06350264
],
[
0.03094593,
0.04056659,
-0.0319515
],
[
0.03094593,
-0.04056659,
-0.0319515
]
] | 0 | -1.519181 | pbe | true | a4e3060f15129fb899762f7045aad6ad_7_Na8As2P2H60O44 |
[
"Ir",
"Os",
"Y"
] | 4 | A2BC | IrOs2Y | Y1 Ir1 Os2 | 3 | [
1,
1,
1
] | 3 | [
[
2.96775454,
0,
0
],
[
0,
4.70626471,
0
],
[
0,
0,
4.81417018
]
] | agm004270706 | [
[
0,
2.353132355,
2.40708509
],
[
0,
0,
0
],
[
1.48387727,
2.353132355,
0
],
[
1.48387727,
0,
2.40708509
]
] | [{"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Ir",
"Os",
"Os",
"Y"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
9.591894,
0,
0
],
[
0,
10.579934,
0
],
[
0,
0,
10.736021
]
] | -36.673356 | [
0.002,
0.003,
0.003,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.008332 | 5.987215 | pbe | true | 7b27ebce1ae8191907ffb56b980a6af0_47_Y1Ir1Os2 |
[
"K",
"Mn",
"W"
] | 4 | A2BC | KMn2W | K1 Mn2 W1 | 3 | [
1,
1,
1
] | 3 | [
[
2.76322812,
0,
0
],
[
0,
5.56718885,
0
],
[
0,
0,
4.91738386
]
] | agm003834826 | [
[
0,
2.783594425,
2.45869193
],
[
0,
0,
0
],
[
1.38161406,
2.783594425,
0
],
[
1.38161406,
0,
2.45869193
]
] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}] | [
"K",
"Mn",
"Mn",
"W"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
3.1349478,
0,
0
],
[
0,
3.2965446,
0
],
[
0,
0,
2.791294
]
] | -25.925063 | [
-0.033,
3.129,
3.686,
-0.977
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 5.735417 | 4.08995 | pbe | true | 3af4f5b4d3999b176701267136705c73_47_K1Mn2W1 |
[
"K",
"Nb",
"Ni"
] | 3 | ABC | KNbNi | K1 Nb1 Ni1 | 3 | [
1,
1,
1
] | 3 | [
[
2.248887,
1.298396,
3.672418
],
[
-2.248887,
1.298396,
3.672418
],
[
0,
-2.596791,
3.672418
]
] | oqmd-3990703 | [
[
2.682618613042336e-17,
3.833282483750393e-16,
2.754309999999998
],
[
0,
0,
0
],
[
1.8059405211765224e-17,
-1.2616329659593282e-15,
8.262929999999997
]
] | [{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}] | [
"K",
"Nb",
"Ni"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
-7.12225,
0,
0
],
[
0,
-7.12225,
0
],
[
0,
0,
-7.12225
]
] | -11.6164 | [
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.401543 | null | pbe | true | 68443509c981cbac405c74b6e407b092_216_K1Nb1Ni1 |
[
"K",
"Nb",
"Ni"
] | 3 | ABC | KNbNi | K1 Nb1 Ni1 | 3 | [
1,
1,
1
] | 3 | [
[
2.84922247,
0,
0.00345597
],
[
0,
4.14453833,
0
],
[
-0.02950245,
0,
6.28763307
]
] | agm002089781 | [
[
2.126449450273444,
0,
4.45150124488637
],
[
2.163485792250342,
2.072269165,
1.30776449420454
],
[
0.739218509225114,
0,
1.3048055493331905
]
] | [{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}] | [
"K",
"Nb",
"Ni"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
-2.47723,
0,
0.06866299
],
[
0,
-2.362547,
0
],
[
0.06866276,
0,
-2.2747793
]
] | -14.905885 | [
0,
0,
0
] | [
[
-0.00036298,
0,
-0.00110785
],
[
0.00119435,
0,
-0.00083821
],
[
-0.00083137,
0,
0.00194606
]
] | -0.00001 | 3.186486 | pbe | true | 1af4655477a09b581ddf4cf2f35eafb1_25_K1Nb1Ni1 |
[
"B",
"Co",
"N",
"Sm",
"Tm"
] | 10 | A3B2C2D2E | B2Co2N3Sm2Tm | B2 Co2 N3 Sm2 Tm1 | 5 | [
1,
1,
1
] | 3 | [
[
-1.763947447,
1.763947447,
9.882378874
],
[
1.763947447,
-1.763947447,
9.882378874
],
[
1.763947447,
1.763947447,
-9.882378874
]
] | oqmd-6128763 | [
[
2.6905519959074656e-18,
-2.6905519959074656e-18,
3.83657
],
[
-1.1191961575620169e-17,
1.1191961575620169e-17,
15.92819
],
[
2.012210684677127e-16,
1.7639499999999997,
4.941189999999999
],
[
1.7639499999999997,
9.019876600519708e-17,
4.941189999999999
],
[
1.3596591877756915e-17,
-1.3596591877756915e-17,
2.32526
],
[
3.333253255185319e-17,
-3.333253255185319e-17,
9.88238
],
[
2.2037010368293675e-17,
-2.2037010368293675e-17,
17.4395
],
[
-5.5278624113139283e-17,
5.5278624113139283e-17,
7.417369999999999
],
[
9.573659128063066e-17,
-9.573659128063066e-17,
12.34739
],
[
0,
0,
0
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
"B",
"B",
"Co",
"Co",
"N",
"N",
"N",
"Sm",
"Sm",
"Tm"
] | 2024-11-01 00:00:00 | [
0.2,
0.2,
0.3,
0.2,
0.1
] | [
[
18.90290841,
0,
0
],
[
0,
18.90290841,
0
],
[
0,
0,
17.0388847
]
] | -78.0105 | [
0,
0,
-0.001,
-0.001,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0.029602
],
[
0,
0,
-0.029602
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.022815
],
[
0,
0,
0
],
[
0,
0,
-0.022815
],
[
0,
0,
0.012808
],
[
0,
0,
-0.012808
],
[
0,
0,
0
]
] | -0.002944 | null | pbe | true | 3fee9e34e1182820c081a427a125aa3a_139_Sm2Tm1Co2B2N3 |
[
"H",
"Mg",
"Tl"
] | 10 | A2B2C | H2MgTl2 | Mg2 Tl4 H4 | 3 | [
1,
1,
1
] | 3 | [
[
6.10052839,
0,
0
],
[
0,
6.10052839,
0
],
[
0,
0,
5.1801241
]
] | agm002982213 | [
[
1.4380029479124903,
4.48826714291249,
0
],
[
4.48826714291249,
4.662525442087509,
0
],
[
4.662525442087509,
1.6122612470875097,
0
],
[
1.6122612470875097,
1.4380029479124903,
0
],
[
1.145978218538394,
4.196242413538394,
2.59006205
],
[
4.196242413538394,
4.954550171461606,
2.59006205
],
[
4.954550171461606,
1.9042859764616062,
2.59006205
],
[
1.9042859764616062,
1.145978218538394,
2.59006205
],
[
0,
0,
0
],
[
3.050264195,
3.050264195,
0
]
] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}] | [
"H",
"H",
"H",
"H",
"Tl",
"Tl",
"Tl",
"Tl",
"Mg",
"Mg"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.4
] | [
[
10.308713,
0,
0
],
[
0,
10.308713,
0
],
[
0,
0,
4.1000657
]
] | -24.008686 | [
0,
0,
0,
0,
-0.001,
0.001,
0,
0,
0,
0
] | [
[
-0.00101295,
-0.00101295,
0
],
[
-0.00101295,
0.00101295,
0
],
[
0.00101295,
0.00101295,
0
],
[
0.00101295,
-0.00101295,
0
],
[
-0.03453907,
-0.03453907,
0
],
[
-0.03453907,
0.03453907,
0
],
[
0.03453907,
0.03453907,
0
],
[
0.03453907,
-0.03453907,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 2.658422 | pbe | true | 7d27caf55a35eb866b2ce64a3d220f29_127_Mg2Tl4H4 |
[
"H",
"Mn",
"Zn"
] | 4 | A2BC | H2MnZn | Mn1 Zn1 H2 | 3 | [
1,
1,
1
] | 3 | [
[
0,
2.55583569,
2.55583569
],
[
2.55583569,
0,
2.55583569
],
[
2.55583569,
2.55583569,
0
]
] | agm002680165 | [
[
1.277917845,
1.277917845,
1.277917845
],
[
3.8337535349999996,
3.8337535349999996,
3.8337535349999996
],
[
2.55583569,
2.55583569,
2.55583569
],
[
0,
0,
0
]
] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}] | [
"H",
"H",
"Zn",
"Mn"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
10.518383,
0,
0
],
[
0,
10.518383,
0
],
[
0,
0,
10.518383
]
] | -15.047332 | [
0.001,
0.001,
-0.091,
2.954
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.972023 | 0.839456 | pbe | true | 24460f93f9a7db7e258dde9b726003b3_225_Mn1Zn1H2 |
[
"H",
"Mo",
"Pd"
] | 80 | A12B5C3 | H12Mo3Pd5 | Mo12 Pd20 H48 | 3 | [
1,
1,
1
] | 3 | [
[
9.51309262,
0,
0
],
[
-3.17103087,
8.96902973,
0
],
[
-3.17103087,
-4.48451486,
7.76740759
]
] | agm001819839 | [
[
5.549304029999999,
2.80282179125,
0.97092594875
],
[
5.54930403125,
6.1662079400000005,
0.97092594875
],
[
-0.7927577137500003,
3.92395051,
4.85462974375
],
[
0.7927577200000001,
-0.5605643562499999,
2.91277784625
],
[
7.134819466250001,
1.2500001034254637e-9,
1.9418518975
],
[
0.7927577212499999,
4.4845148662500005,
1.9418518975
],
[
2.37827315875,
3.750000088231786e-9,
5.8255556925
],
[
-3.9637885862499997,
4.484514868750001,
5.8255556925
],
[
2.37827316,
5.04507922625,
4.85462974375
],
[
3.9637885937500004,
0.5605643600000002,
2.91277784625
],
[
-2.37827315125,
-1.6816930699999997,
6.796481641250001
],
[
-2.37827315,
1.6816930787500008,
6.796481641250001
],
[
-0.79275771625,
2.24225743375,
1.9418518975
],
[
-1.585515435,
4.484514865,
0
],
[
0,
0,
0
],
[
2.37827315625,
1.681693075,
0.97092594875
],
[
3.171030875,
-2.24225743,
3.883703795
],
[
3.171030875,
4.484514865,
0
],
[
-2.37827315125,
5.045079225,
2.91277784625
],
[
3.963788594999999,
-2.80282178625,
6.796481641250001
],
[
3.9637885949999996,
3.923950508750001,
2.91277784625
],
[
0.7927577212499999,
-2.24225742875,
5.8255556925
],
[
2.37827315875,
6.72677229875,
1.9418518975
],
[
1.58551544,
2.2422574350000004,
3.883703795
],
[
4.75654631,
0,
0
],
[
-1.585515435,
-2.24225743,
3.883703795
],
[
-0.7927577150000001,
0.5605643612500001,
4.85462974375
],
[
-0.792757715,
7.287336656250001,
0.97092594875
],
[
-3.17103087,
2.2422574350000004,
3.883703795
],
[
5.549304031250001,
-0.5605643549999998,
4.85462974375
],
[
0.79275772375,
2.8028217950000003,
6.796481641250001
],
[
3.9637885962500006,
2.242257436250001,
5.8255556925
],
[
6.283214739431743,
1.0297357835013299,
0.48177244600676333
],
[
0.05884701118850649,
3.1743525034486533,
3.2328126709732294
],
[
6.943007773342039,
1.9647469540461457,
2.0990389053728564
],
[
4.155600286657962,
1.406809893177884,
1.1326635700335341
],
[
1.1235607101379936,
3.5507856422542448,
5.18659623862038
],
[
6.539900050506516,
4.483873894129038,
1.3028924436203801
],
[
-0.6009460206396714,
5.042451927326488,
3.2317024754063906
],
[
-2.5700848451997356,
7.562219838280342,
1.1326635700335341
],
[
0.46195473653939023,
5.41824409442314,
5.18659623862038
],
[
4.558708011170868,
4.485155837548347,
1.3028924436203801
],
[
4.8153933205682575,
2.339898148594451,
2.751040224966466
],
[
4.815393321188506,
7.9392939471189194,
0.48177244600676333
],
[
-2.7090761378403614,
4.024859493597152,
4.365476241006764
],
[
1.783353739668539,
3.3564973961952798,
0.6520013195936094
],
[
-3.2298778770264835,
6.629131584947324,
2.751040224966466
],
[
1.6443624470264837,
-1.31016236071337,
4.534594919026771
],
[
-0.4619547298620062,
0.4740738530202911,
1.7846648896271435
],
[
1.7833537405065158,
5.613173306353067,
0.6508911240267707
],
[
4.155600289360329,
7.004282778656222,
2.0990389053728564
],
[
-0.19783829966853902,
3.355856424484911,
0.6508911240267707
],
[
-2.047470162159639,
4.958588720722659,
5.982742700372857
],
[
2.186461464800265,
3.926577806834106,
3.2317024754063906
],
[
4.29459158346061,
4.944170242023097,
4.365476241006764
],
[
3.368869178829132,
-1.1280174646441268,
7.115406270406391
],
[
0.9845694151997353,
0.5579370631658945,
4.535705114593609
],
[
-1.1235607034606097,
-0.4596553720230971,
3.401931348993237
],
[
-0.19783829882913243,
5.612532334644127,
0.6520013195936094
],
[
-0.9845694093603287,
-2.5197679086562217,
5.6683686846271435
],
[
5.218501042159639,
-0.47407385072265845,
1.7846648896271435
],
[
3.368869179668539,
1.12865844551509,
7.11651646597323
],
[
1.3876771394934841,
-1.1286584363530665,
7.11651646597323
],
[
1.5266684329735163,
5.79467723071337,
3.2328126709732294
],
[
3.632985609862006,
4.010441016979709,
5.982742700372857
],
[
6.400908757026483,
-2.144616714947323,
5.016367365033535
],
[
5.880107017840361,
0.45965537640284865,
3.401931348993237
],
[
-1.6443624411885065,
-3.4547790771189186,
7.285635143993237
],
[
1.3876771403314618,
1.1280174738047213,
7.115406270406391
],
[
2.7090761434606097,
-0.9337292244231394,
2.58081135137962
],
[
-1.3876771311708682,
-0.0006409675483458337,
6.46451514637962
],
[
-1.644362440568258,
2.1446167214055496,
5.016367365033535
],
[
5.741115725199735,
-3.077704968280342,
6.634744019966466
],
[
3.7719769006396713,
-0.5579370573264876,
4.535705114593609
],
[
-0.9845694066579614,
3.0777049768221167,
6.634744019966466
],
[
-3.368869170506516,
0.0006409758709627063,
6.46451514637962
],
[
2.0474701698620064,
0.9337292277457558,
2.58081135137962
],
[
-3.771976893342039,
2.519767915953855,
5.6683686846271435
],
[
3.1121838688114933,
1.3101623665513473,
4.534594919026771
],
[
-3.1121838594317426,
3.4547790864986707,
7.285635143993237
]
] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] | 2023-11-16 06:57:59 | [
0.6,
0.15,
0.25
] | [
[
17.911524,
0,
1e-8
],
[
0,
17.911524,
0
],
[
1e-8,
0,
17.911524
]
] | -384.004072 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.000412,
0.00135457,
-0.00668398
],
[
-0.000412,
-0.00511121,
-0.00451508
],
[
0.00623333,
0.00099491,
0.00261456
],
[
-0.00623333,
-0.00176682,
-0.0021689
],
[
-0.00113976,
-0.00536852,
0.00406942
],
[
0.00468156,
0.00286409,
0.00406942
],
[
-0.00623333,
0.00276173,
0.00044566
],
[
0.00623333,
0.00176682,
-0.0021689
],
[
0.00113976,
0.00536852,
0.00406942
],
[
-0.00468156,
-0.00286409,
0.00406942
],
[
-0.000412,
0.00646578,
0.0021689
],
[
-0.000412,
-0.00135457,
-0.00668398
],
[
0.00113976,
0.00083996,
-0.00668398
],
[
0.00468156,
-0.00495626,
-0.00044566
],
[
0.000412,
-0.00646578,
0.0021689
],
[
-0.000412,
-0.00511121,
0.00451508
],
[
-0.00113976,
0.00620848,
-0.00261456
],
[
0.00468156,
0.00209217,
0.00451508
],
[
-0.00623333,
-0.00099491,
0.00261456
],
[
-0.00468156,
-0.00209217,
0.00451508
],
[
-0.00113976,
0.00620848,
0.00261456
],
[
0.00623333,
-0.00276173,
0.00044566
],
[
-0.00113976,
-0.00083996,
-0.00668398
],
[
0.00468156,
-0.00495626,
0.00044566
],
[
-0.00623333,
0.00276173,
-0.00044566
],
[
0.00113976,
0.00083996,
0.00668398
],
[
-0.00468156,
0.00495626,
-0.00044566
],
[
0.00623333,
0.00099491,
-0.00261456
],
[
0.00113976,
-0.00620848,
-0.00261456
],
[
0.00468156,
0.00209217,
-0.00451508
],
[
-0.00468156,
-0.00209217,
-0.00451508
],
[
0.000412,
0.00511121,
-0.00451508
],
[
0.00113976,
-0.00620848,
0.00261456
],
[
-0.000412,
0.00646578,
-0.0021689
],
[
-0.00113976,
-0.00083996,
0.00668398
],
[
0.000412,
0.00135457,
0.00668398
],
[
-0.00468156,
0.00495626,
0.00044566
],
[
-0.00113976,
-0.00536852,
-0.00406942
],
[
0.00468156,
0.00286409,
-0.00406942
],
[
0.000412,
-0.00646578,
-0.0021689
],
[
-0.00623333,
-0.00176682,
0.0021689
],
[
0.00623333,
-0.00276173,
-0.00044566
],
[
0.00623333,
0.00176682,
0.0021689
],
[
-0.00468156,
-0.00286409,
-0.00406942
],
[
0.00113976,
0.00536852,
-0.00406942
],
[
-0.00623333,
-0.00099491,
-0.00261456
],
[
0.000412,
0.00511121,
0.00451508
],
[
-0.000412,
-0.00135457,
0.00668398
]
] | 0.005929 | 29.935503 | pbe | true | 5bb2044c566dbe7dbe6880b2b9d99b09_230_Mo12Pd20H48 |
[
"B",
"Cu",
"Na",
"O",
"P"
] | 26 | A7B3CDE | BCuNa3O7P | Na6 Cu2 B2 P2 O14 | 5 | [
1,
1,
1
] | 3 | [
[
7.53790179,
0,
0
],
[
0,
5.01043349,
0.060416
],
[
0,
0.27588823,
8.66872464
]
] | agm003233784 | [
[
5.6534263425,
1.354362219669576,
7.950555205099688
],
[
7.453768629856184,
3.894962433434177,
6.327320409383069
],
[
3.853084055143816,
3.894962433434177,
6.327320409383069
],
[
3.6848177348561837,
1.3913592865658226,
2.401820230616931
],
[
0.08413316014381651,
1.3913592865658226,
2.401820230616931
],
[
1.8844754475,
3.9319595003304237,
0.7785854349003121
],
[
1.8844754475,
1.2435245803477866,
5.701681901573439
],
[
5.6534263425,
4.042797139652213,
3.027458738426562
],
[
1.8844754475,
1.6413059647497774,
8.032021183001335
],
[
5.6534263425,
3.645015755250222,
0.6971194569986657
],
[
5.6534263425,
1.5496836748935428,
5.092564520864861
],
[
1.8844754475,
3.7366380451064565,
3.6365761191351393
],
[
5.6534263425,
3.721822600833722,
8.04731060051688
],
[
1.8844754475,
0.3973272010319192,
7.394402343215153
],
[
1.8844754475,
2.6050764542543945,
7.014473238271186
],
[
6.911181338150818,
1.2773981933957634,
5.935577852755917
],
[
4.395671346849182,
1.2773981933957634,
5.935577852755917
],
[
5.6534263425,
3.091960192640747,
4.684469355660365
],
[
1.8844754475,
4.514770803995916,
4.988607177292189
],
[
5.6534263425,
0.7715509160040843,
3.7405334627078117
],
[
1.8844754475,
2.194361527359252,
4.0446712843396355
],
[
3.142230443150818,
4.008923526604237,
2.7935627872440834
],
[
0.6267204518491825,
4.008923526604237,
2.7935627872440834
],
[
5.6534263425,
2.6812452657456056,
1.7146674017288146
],
[
5.6534263425,
4.88899451896808,
1.334738296784848
],
[
1.8844754475,
1.5644991191662778,
0.6818300394831217
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Cu",
"Cu",
"B",
"B",
"P",
"P",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.07692307692307693,
0.07692307692307693,
0.23076923076923078,
0.5384615384615384,
0.07692307692307693
] | [
[
0.3452847,
0,
0
],
[
0,
0.39431757,
-0.00498874
],
[
0,
-0.00498866,
0.29468814
]
] | -158.20775 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
-0.00437447,
-0.00165291
],
[
-0.00197951,
-0.00231341,
-0.00126633
],
[
0.00197951,
-0.00231341,
-0.00126633
],
[
-0.00197951,
0.00231341,
0.00126633
],
[
0.00197951,
0.00231341,
0.00126633
],
[
0,
0.00437447,
0.00165291
],
[
0,
0.03041774,
-0.01306166
],
[
0,
-0.03041774,
0.01306166
],
[
0,
-0.00010529,
-0.00088135
],
[
0,
0.00010529,
0.00088135
],
[
0,
0.00003795,
-0.00101794
],
[
0,
-0.00003795,
0.00101794
],
[
0,
0.00068022,
0.00402598
],
[
0,
0.00318311,
-0.00018771
],
[
0,
0.00171223,
-0.00349225
],
[
-0.00063945,
-0.0027333,
0.0000289
],
[
0.00063945,
-0.0027333,
0.0000289
],
[
0,
-0.00178693,
0.00283561
],
[
0,
-0.00108872,
-0.00142939
],
[
0,
0.00108872,
0.00142939
],
[
0,
0.00178693,
-0.00283561
],
[
-0.00063945,
0.0027333,
-0.0000289
],
[
0.00063945,
0.0027333,
-0.0000289
],
[
0,
-0.00171223,
0.00349225
],
[
0,
-0.00318311,
0.00018771
],
[
0,
-0.00068022,
-0.00402598
]
] | 0 | -0.826734 | pbe | true | a49d27922e85d62ac90d650fd82ccfff_11_Na6Cu2B2P2O14 |
[
"As",
"O",
"Sb",
"Se",
"Zn"
] | 96 | A7B2CDE | As2O7SbSeZn | As16 O56 Sb8 Se8 Zn8 | 5 | [
1,
1,
1
] | 3 | [
[
9.60316812,
-0.00233063,
4.50649588
],
[
4.79672825,
12.66991455,
2.25633308
],
[
-0.58004855,
0.00369367,
13.73674045
]
] | mp-1045705 | [
[
3.4304927748397005,
4.893075061690601,
6.482090632442429
],
[
2.285616389041753,
4.4069856461658485,
2.669332470971933
],
[
8.192109640500789,
10.743352180360144,
12.462924894527596
],
[
11.534231430958247,
8.264291943834152,
17.830236939028065
],
[
10.3893550451603,
7.778202528309398,
14.01747877755757
],
[
4.5487512261124605,
11.240248215901355,
13.995045051521412
],
[
5.627738179499212,
1.9279254096398557,
8.036644515472403
],
[
9.27109659388754,
1.4310293740986446,
6.504524358478587
],
[
5.039246375257768,
7.801564531643103,
12.980394019417504
],
[
9.909775790315729,
11.202992661789226,
15.07930044614455
],
[
8.780601444742233,
4.869713058356896,
7.519175390582494
],
[
10.424456191490542,
3.259950329418094,
10.274141819162157
],
[
3.9100720296842697,
1.4682849282107728,
5.420268963855451
],
[
3.3953916285094565,
9.411327260581904,
10.225427590837842
],
[
7.07636631243874,
3.067598677340476,
4.923981868407155
],
[
6.743481507561261,
9.603678912659523,
15.575587541592844
],
[
7.768130900219726,
5.924732851579038,
15.303774325884266
],
[
11.402400496513511,
7.470953655452087,
8.348928367202681
],
[
2.811468497782016,
1.126463844830416,
11.329613423051956
],
[
7.328418059306002,
8.466383401458279,
9.996552611968651
],
[
2.1836588151394385,
3.618957005834208,
9.283134439590892
],
[
8.678764463729001,
0.4137148017719171,
13.408190885036344
],
[
4.165402190699651,
2.1428336125058407,
15.505772884573398
],
[
11.636189004860562,
9.052320584165791,
11.216434970409107
],
[
9.654445629300348,
10.52844397749416,
4.9937965254266
],
[
5.141083356270998,
12.257562788228084,
7.091378524963655
],
[
2.417447323486488,
5.200323934547913,
12.150641042797318
],
[
10.054408711236727,
2.700574924606516,
17.487222051062453
],
[
6.051716919780274,
6.746544738420962,
5.195795084115734
],
[
11.008379322217984,
11.544813745169582,
9.169955986948043
],
[
3.7654391087632733,
9.970702665393484,
3.0123473589375456
],
[
6.491429760693998,
4.204894188541721,
10.503016798031346
],
[
9.208466141488405,
6.208544373946881,
11.303314794988694
],
[
7.088248516700157,
0.10957085039812368,
3.3469530699865695
],
[
11.758482819205089,
12.658419353108625,
12.691351005533694
],
[
9.436482335809156,
6.313932416638522,
4.567563860906335
],
[
2.0613650007949107,
0.012858236891374598,
7.808218404466305
],
[
4.611381678511595,
6.462733216053118,
9.196254615011306
],
[
4.383365484190844,
6.357345173361477,
15.932005549093665
],
[
6.731599303299842,
12.561706739601876,
17.15261634001343
],
[
12.546716177767754,
10.961036757987355,
19.77076466762565
],
[
1.0494379299164351,
1.5921184919481715,
11.653539963553722
],
[
10.01035287845164,
11.478241398837087,
13.086357096186818
],
[
0.6240273928229305,
0.5746711421839539,
3.439632733839681
],
[
2.819735938749717,
7.569242946567027,
9.656867987804825
],
[
7.880874619650135,
1.225211413422185,
5.016884846359633
],
[
6.027047913232126,
6.677134925329216,
14.929371874206913
],
[
8.672027173975822,
6.914334505788752,
14.20432375115251
],
[
3.5027057506494335,
8.940010624838502,
12.171802447576239
],
[
3.99247223334408,
3.5149755628413986,
2.5033756624618757
],
[
8.150673365514615,
3.150164113762073,
6.700724670162967
],
[
7.23214219752521,
9.838893650423582,
11.049066946180622
],
[
12.770409890083565,
11.079159098051829,
8.846029446446275
],
[
5.9389732003498645,
11.446066176577814,
15.482684563640367
],
[
10.837028279259059,
6.439421787491997,
17.18821851305288
],
[
5.143825543541023,
12.03501256466364,
10.313883047374663
],
[
12.279008210086534,
7.9387911741722865,
9.9071366630123
],
[
1.7719720493411064,
0.3255206958705516,
5.922924394126128
],
[
2.982819540740943,
6.231855802508002,
3.311350896947119
],
[
1.273131642232245,
1.7102408320126454,
0.7288047423743514
],
[
5.975937267293555,
1.7302729253633666,
3.1942573979249085
],
[
1.5408390298649155,
4.732486419521384,
10.59244648372815
],
[
13.195820427177068,
12.096606447816047,
17.05993667616032
],
[
3.4751202570524664,
4.605232125197673,
8.517611585756967
],
[
5.869379092039745,
5.710674983085478,
3.667478923434094
],
[
5.6691744544853835,
9.521113476237925,
13.798844739837032
],
[
8.309899798085638,
10.071164876259624,
14.409222516945274
],
[
7.624726869216845,
7.151361799360935,
11.271634580516595
],
[
2.8742789344208184,
3.185681791825758,
5.465229051159788
],
[
11.854873408374461,
8.92729851468517,
7.327168004948217
],
[
10.317142069350567,
3.731266965161497,
8.327766962423762
],
[
7.843910552706444,
10.941004664636633,
17.305312012075092
],
[
6.195120950783155,
5.5199157906390655,
9.227934829483402
],
[
10.517459005227291,
10.086960950396827,
10.171550649768719
],
[
6.5877056224747905,
2.8323839395764177,
9.450502463819376
],
[
8.385418962857374,
4.603836441115795,
10.558656030001119
],
[
3.809494941548359,
1.1930361911629128,
7.4132123138131805
],
[
3.5576923426787013,
0.8315982051645396,
2.345444973507865
],
[
10.262155477321299,
11.83967938483546,
18.154124436492133
],
[
10.255161682077146,
5.136481961966994,
6.175445578830877
],
[
7.792799906767874,
5.994142664670785,
5.570197535793087
],
[
3.564686137922853,
7.534795628033005,
14.324123831169123
],
[
10.94556888557918,
9.485595798174241,
15.034340358840211
],
[
5.434428857142626,
8.067441148884205,
9.94091337999888
],
[
8.676022276458976,
0.6362650253363585,
10.185686362625338
],
[
10.344727562947533,
8.066045464802327,
11.981957824243032
],
[
7.950468727960255,
6.96060260691452,
16.832090486565907
],
[
3.302388814772708,
2.5843166396031716,
10.32801876023128
],
[
5.147820646024178,
5.756943084211248,
6.29524565884749
],
[
12.047875770658893,
12.345756894129448,
14.576645015873872
],
[
7.255581450552491,
12.559537503429272,
12.338902207399409
],
[
6.564266369447508,
0.11174008657072529,
8.16066720260059
],
[
11.000111881250284,
5.102034643432974,
10.842701422195173
],
[
1.9649744116255372,
3.74397907531483,
13.172401405051783
],
[
5.50994802191436,
2.600112713740374,
6.0903468930547255
],
[
9.82737558665592,
9.1563020271586,
17.996193747538122
]
] | [{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"As",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2017-11-26 22:25:09 | [
0.16666666666666666,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333,
0.08333333333333333
] | [] | -520.334225 | [
0.006,
0.006,
0.006,
0.006,
0.006,
0.006,
0.006,
0.006,
0.007,
0.007,
0.007,
0.007,
0.007,
0.007,
0.007,
0.007,
0.007,
0.004,
0.005,
0.007,
0.004,
0.006,
0.007,
0.004,
0.007,
0.006,
0.004,
0.004,
0.007,
0.005,
0.004,
0.007,
0.369,
0.368,
0.371,
0.37,
0.371,
0.369,
0.37,
0.368,
0.034,
0.003,
0.093,
0.023,
0.093,
0.096,
0.072,
0.025,
0.012,
0.026,
0.012,
0.025,
0.003,
0.096,
0.034,
0.096,
0.003,
0.076,
0.034,
0.034,
0.068,
0.003,
0.023,
0.033,
0.098,
0.012,
0.011,
0.097,
0.011,
0.003,
0.012,
0.068,
0.097,
0.004,
0.025,
0.074,
0.093,
0.102,
0.102,
0.095,
0.072,
0.095,
0.011,
0.074,
0.096,
0.033,
0.098,
0.004,
0.025,
0.076,
0.032,
0.032,
0.093,
0.003,
0.011,
0.026
] | [] | 5.85 | 1.963813 | pbe | true | 3a5bfe2dfc1433a7cad638e2a515bd66_2_Zn8Sb8As16Se8O56 |
[
"B",
"Er",
"Fe",
"N",
"Tm"
] | 10 | A3B2C2D2E | B2Er2Fe2N3Tm | B2 Er2 Fe2 N3 Tm1 | 5 | [
1,
1,
1
] | 3 | [
[
-1.703022376,
1.703022376,
10.105906037
],
[
1.703022376,
-1.703022376,
10.105906037
],
[
1.703022376,
1.703022376,
-10.105906037
]
] | oqmd-9972895 | [
[
1.5683410031058433e-17,
-1.5683410031058433e-17,
3.7769499999999994
],
[
-6.403519564711281e-17,
6.403519564711281e-17,
16.43486
],
[
3.708850454357438e-17,
-3.708850454357438e-17,
7.659319999999999
],
[
8.109316353414473e-17,
-8.109316353414473e-17,
12.55249
],
[
9.714236966050188e-17,
1.7030199999999998,
5.052949999999999
],
[
1.7030199999999998,
2.081646721230175e-16,
5.052949999999999
],
[
8.352664845900865e-18,
-8.352664845900865e-18,
2.28965
],
[
4.5404345371700993e-17,
-4.5404345371700993e-17,
10.10591
],
[
-1.091883807748296e-16,
1.091883807748296e-16,
17.92216
],
[
0,
0,
0
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
"B",
"B",
"Er",
"Er",
"Fe",
"Fe",
"N",
"N",
"N",
"Tm"
] | 2024-11-01 00:00:00 | [
0.2,
0.2,
0.2,
0.3,
0.1
] | [
[
17.20273097,
0,
0
],
[
0,
17.20273097,
0
],
[
0,
0,
20.10209372
]
] | -80.7315 | [
-0.08,
-0.08,
-0.061,
-0.061,
1.4,
1.4,
-0.025,
-0.014,
-0.025,
-0.015
] | [
[
0,
0,
0.015464
],
[
0,
0,
-0.015464
],
[
0,
0,
0.023237
],
[
0,
0,
-0.023237
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.006281
],
[
0,
0,
0
],
[
0,
0,
-0.006281
],
[
0,
0,
0
]
] | 2.35268 | null | pbe | true | 83bedd323441fe345f870c40150d10ac_139_Er2Tm1Fe2B2N3 |
[
"H",
"Mo",
"Si"
] | 8 | A2BC | H2MoSi | Si2 Mo2 H4 | 3 | [
1,
1,
1
] | 3 | [
[
4.38920179,
0,
0
],
[
0,
4.38920179,
0
],
[
2.19460089,
2.19460089,
3.88184795
]
] | agm002835301 | [
[
3.320872706585074,
1.09730044625,
0.9704619875
],
[
1.0683290809149262,
3.2919013412500004,
0.9704619875
],
[
3.29190133875,
3.2629299734149257,
2.9113859625
],
[
5.4865022337500005,
5.515473599085074,
2.9113859625
],
[
0,
0,
0
],
[
4.3892017875,
2.1946008925,
1.940923975
],
[
2.194600895,
2.194600895,
0
],
[
2.1946008925,
4.3892017875,
1.940923975
]
] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"H",
"H",
"H",
"H",
"Mo",
"Mo",
"Si",
"Si"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
11.136443,
0,
0
],
[
0,
11.136443,
0
],
[
0,
0,
19.135584
]
] | -41.833067 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00263101,
0,
0
],
[
0.00263101,
0,
0
],
[
0,
0.00263101,
0
],
[
0,
-0.00263101,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 3.810495 | pbe | true | 050e530a78cd8e89c6df5cb0fed0a7c7_122_Si2Mo2H4 |
[
"Au",
"Ba",
"Gd",
"Se",
"Te"
] | 12 | A2BCDE | AuBaGdSeTe2 | Au1 Ba1 Gd1 Se1 Te2 | 5 | [
1,
1,
1
] | 3 | [
[
2.180414161,
-7.587249041,
0
],
[
2.180414161,
7.587249041,
0
],
[
0,
0,
10.961483249
]
] | oqmd-7550478 | [
[
2.18041,
0.46382000000000023,
2.7403700000000004
],
[
2.18041,
-0.46382000000000023,
8.22111
],
[
2.18041,
-3.62641,
2.7403700000000004
],
[
2.18041,
3.62641,
8.22111
],
[
0,
0,
0
],
[
0,
0,
5.48074
],
[
2.18041,
6.45703,
2.7403700000000004
],
[
2.18041,
-6.45703,
8.22111
],
[
2.18041,
2.17697,
0.56664
],
[
2.18041,
2.17697,
4.9141
],
[
2.18041,
-2.1769699999999994,
6.04738
],
[
2.18041,
-2.1769699999999994,
10.394840000000002
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"Au",
"Au",
"Ba",
"Ba",
"Gd",
"Gd",
"Se",
"Se",
"Te",
"Te",
"Te",
"Te"
] | 2024-11-01 00:00:00 | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333
] | [
[
17.24040113,
0,
0
],
[
0,
2.85812027,
0
],
[
0,
0,
9.56374572
]
] | -55.148 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
-0.008559,
0
],
[
0,
0.008559,
0
],
[
0,
0.001533,
0
],
[
0,
-0.001533,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.038744,
0
],
[
0,
-0.038744,
0
],
[
0,
0.009235,
0.016333
],
[
0,
0.009235,
-0.016333
],
[
0,
-0.009235,
0.016333
],
[
0,
-0.009235,
-0.016333
]
] | -0.011299 | null | pbe | true | a763c4e0b3284838a763ac3fa0d246f6_63_Ba2Gd2Te4Au2Se2 |
[
"K",
"Pa",
"Ta"
] | 3 | ABC | KPaTa | K1 Pa1 Ta1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.469065813,
3.469065813
],
[
3.469065813,
0,
3.469065813
],
[
3.469065813,
3.469065813,
0
]
] | oqmd-5110461 | [
[
0,
0,
0
],
[
1.7345299999999972,
1.7345299999999972,
1.7345299999999972
],
[
5.203599999999998,
5.203599999999998,
5.203599999999998
]
] | [{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}] | [
"K",
"Pa",
"Ta"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
3.97085422,
0,
0
],
[
0,
3.97085422,
0
],
[
0,
0,
3.97085422
]
] | -14.5902 | [
0.095,
1.194,
0.797
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.86641 | null | pbe | true | b21b7176ef1505e44fe3ad96916343d1_216_K1Pa1Ta1 |
[
"Sb",
"Ta"
] | 6 | A5B | Sb5Ta | Ta1 Sb5 | 2 | [
1,
1,
1
] | 3 | [
[
0,
4.30718877,
4.30718877
],
[
4.30718877,
0,
4.30718877
],
[
4.30718877,
4.30718877,
0
]
] | agm005462847 | [
[
0,
0,
0
],
[
2.153594385,
2.153594385,
2.153594385
],
[
5.388714652763032,
5.388714652763032,
5.388714652763032
],
[
3.2256628441650803,
3.2256628441650803,
5.388714652763032
],
[
5.388714652763032,
3.22566284416508,
3.22566284416508
],
[
3.22566284416508,
5.388714652763032,
3.2256628441650803
]
] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}] | [
"Ta",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb"
] | 2023-11-16 06:57:59 | [
0.8333333333333334,
0.16666666666666666
] | [
[
0.7809332,
0,
0
],
[
0,
0.7809332,
0
],
[
0,
0,
0.7809332
]
] | -27.240467 | [
-0.001,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00013816,
0.00013816,
0.00013816
],
[
-0.00013816,
-0.00013816,
0.00013816
],
[
0.00013816,
-0.00013816,
-0.00013816
],
[
-0.00013816,
0.00013816,
-0.00013816
]
] | -0.000634 | 5.708606 | pbe | true | ae36a1435493520d041d909b71895ddb_216_Ta1Sb5 |
[
"Co",
"Hg",
"Te"
] | 4 | A2BC | CoHgTe2 | Co1 Hg1 Te2 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.57969849,
3.57969849
],
[
3.57969849,
0,
3.57969849
],
[
3.57969849,
3.57969849,
0
]
] | agm002664235 | [
[
1.789849245,
1.789849245,
1.789849245
],
[
5.369547735,
5.369547735,
5.369547735
],
[
0,
0,
0
],
[
3.57969849,
3.57969849,
3.57969849
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"Te",
"Te",
"Co",
"Hg"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
2.2803426,
0,
0
],
[
0,
2.2803426,
0
],
[
0,
0,
2.2803426
]
] | -11.410171 | [
-0.028,
-0.028,
1.768,
-0.012
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.616207 | 4.131386 | pbe | true | 4df24e38ce4aad41ecc2223f1b646d91_225_Co1Hg1Te2 |
[
"Au",
"Bi",
"N",
"P",
"Pd"
] | 5 | ABCDE | AuBiNPPd | Bi1 P1 Pd1 Au1 N1 | 5 | [
1,
1,
1
] | 3 | [
[
2.90510772,
0,
0.00044591
],
[
0,
3.57413059,
0
],
[
-1.43007472,
0,
8.74074677
]
] | agm002105806 | [
[
-0.3087710500660808,
1.787065295,
2.19643785459628
],
[
1.1322158254516939,
1.787065295,
7.074401160486167
],
[
1.136603926355473,
0,
8.555815903307884
],
[
-0.3198443943557664,
0,
4.457797816524089
],
[
-0.3203852086229192,
1.787065295,
6.09792956913568
]
] | [{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}] | [
"Bi",
"P",
"Pd",
"Au",
"N"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.2,
0.2
] | [
[
0.16655868,
0,
0.02892366
],
[
0,
0.15423533,
0
],
[
0.02892357,
0,
0.26603407
]
] | -25.628912 | [
0,
0,
0,
0,
0
] | [
[
-0.00250602,
0,
0.00265982
],
[
0.00410788,
0,
0.00282365
],
[
-0.00017642,
0,
-0.00129451
],
[
0.00043793,
0,
0.00017531
],
[
-0.00186337,
0,
-0.00436427
]
] | -0.000002 | 1.614703 | pbe | true | d8165fd410ea943061927bc79fd0bc83_6_Bi1P1Pd1Au1N1 |
[
"K",
"Se",
"W"
] | 3 | ABC | KSeW | K1 W1 Se1 | 3 | [
1,
1,
1
] | 3 | [
[
3.26914548,
0,
0
],
[
-1.63457274,
2.83116303,
0
],
[
0,
0,
7.44597767
]
] | agm004275448 | [
[
0,
0,
0.0856781844967288
],
[
1.6345727563457277,
0.9437210005627898,
2.847719893294306
],
[
-1.634572737886256e-8,
1.88744202943721,
4.512579666668742
]
] | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"K",
"Se",
"W"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
2.6394944,
0,
0
],
[
0,
2.6394944,
0
],
[
0,
0,
2.5486667
]
] | -16.25153 | [
0.032,
0.017,
0.384
] | [
[
0,
0,
-0.00250387
],
[
0,
0,
0.00321864
],
[
0,
0,
-0.00071477
]
] | 0.706023 | 2.365492 | pbe | true | 8f0184518e3ff14b401829d2aa60d516_156_K1W1Se1 |
[
"La",
"Re",
"Sr"
] | 3 | ABC | LaReSr | Sr1 La1 Re1 | 3 | [
1,
1,
1
] | 3 | [
[
4.87312436,
0,
0
],
[
-2.43656218,
4.22024949,
0
],
[
0,
0,
3.95922848
]
] | agm004307923 | [
[
0,
0,
0.7148970610917952
],
[
-2.436562195048119e-8,
2.813499674067498,
0.5908147613440257
],
[
2.436562204365622,
1.4067498159325016,
2.653516697156464
]
] | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"La",
"Re",
"Sr"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
5.206697,
0,
0
],
[
0,
5.206697,
0
],
[
0,
0,
4.837609
]
] | -16.971501 | [
0,
0,
0
] | [
[
0,
0,
-0.00071231
],
[
0,
0,
0.00671135
],
[
0,
0,
-0.00599904
]
] | -0.000044 | 1.867414 | pbe | true | 25a976bfc0b4149413ce3a399d4724e4_156_Sr1La1Re1 |
[
"H",
"Mo",
"Sn"
] | 6 | ABC | HMoSn | Sn2 Mo2 H2 | 3 | [
1,
1,
1
] | 3 | [
[
3.33748866,
0,
0
],
[
0,
6.47184937,
1.00232586
],
[
-1.66874433,
-1.58958719,
4.24512501
]
] | agm001022934 | [
[
1.6687459987443303,
4.73443680107071,
2.8489312014698585
],
[
-0.0000016687443300791968,
0.14782537892929032,
2.3985196685301413
],
[
1.6687426612556702,
3.202395507812175,
2.005179621147211
],
[
0.0000016687443299378397,
1.6798666721878248,
3.2422712488527887
],
[
-3.854842289983651e-18,
1.3938930261752451,
0.395431650291474
],
[
1.6687443300000002,
3.4883691538247543,
4.8520192197085255
]
] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}] | [
"H",
"H",
"Mo",
"Mo",
"Sn",
"Sn"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
9.41107,
0,
0
],
[
0,
7.7891,
-0.5990713
],
[
0,
-0.5990716,
8.557281
]
] | -35.191245 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
-0.02073946,
-0.00605449
],
[
0,
0.02073946,
0.00605449
],
[
0,
0.03376675,
-0.00268666
],
[
0,
-0.03376675,
0.00268666
],
[
0,
0.00396651,
-0.00471356
],
[
0,
-0.00396651,
0.00471356
]
] | -0.000003 | 1.438818 | pbe | true | 77d0ff91e548d198056d13a307c621aa_12_Sn2Mo2H2 |
[
"Li",
"Ni",
"Sb"
] | 3 | ABC | LiNiSb | Li1 Ni1 Sb1 | 3 | [
1,
1,
1
] | 3 | [
[
3.24981423,
0,
0
],
[
-1.62490712,
2.81442168,
0
],
[
0,
0,
6.14105449
]
] | agm003908881 | [
[
0,
0,
0.1403944541496738
],
[
1.6249071295824047,
0.9381405506185944,
2.155933060412726
],
[
-1.958240446606345e-8,
1.8762811293814057,
3.8447269754376
]
] | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}] | [
"Li",
"Ni",
"Sb"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
-3.5075293,
0,
0
],
[
0,
-3.5075293,
0
],
[
0,
0,
-3.2214267
]
] | -11.734558 | [
0,
0,
0
] | [
[
0,
0,
0.00215754
],
[
0,
0,
-0.00721656
],
[
0,
0,
0.00505902
]
] | 0 | 1.241051 | pbe | true | e1fd6aae170f679fcc7df3f63bd121c3_156_Li1Ni1Sb1 |
[
"H",
"N",
"Sb"
] | 5 | A3BC | HNSb3 | Sb3 H1 N1 | 3 | [
1,
1,
1
] | 3 | [
[
4.54337142,
0,
0
],
[
0,
4.54337142,
0
],
[
0,
0,
4.54337142
]
] | agm002492784 | [
[
0,
2.27168571,
0
],
[
0,
0,
2.27168571
],
[
2.27168571,
0,
0
],
[
0,
0,
0
],
[
2.27168571,
2.27168571,
2.27168571
]
] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"Sb",
"Sb",
"Sb",
"H",
"N"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
-0.01894223,
0,
0
],
[
0,
-0.01894223,
0
],
[
0,
0,
-0.01894223
]
] | -17.303178 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000056 | 3.617795 | pbe | true | 4e85eddb4f1ddde10062d0d3194bcca9_221_Sb3H1N1 |
[
"H",
"N",
"Te"
] | 5 | A2B2C | HN2Te2 | Te2 H1 N2 | 3 | [
1,
1,
1
] | 3 | [
[
4.40326439,
0,
0
],
[
0,
4.40326439,
0
],
[
0,
0,
3.43258968
]
] | agm001738073 | [
[
0,
0,
0
],
[
2.201632195,
2.201632195,
1.71629484
],
[
0,
0,
1.71629484
],
[
0,
2.201632195,
0
],
[
2.201632195,
0,
0
]
] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"H",
"Te",
"Te",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.4
] | [
[
0.8084253,
0,
0
],
[
0,
0.8084253,
0
],
[
0,
0,
0.7705011
]
] | -16.67594 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000029 | 2.723284 | pbe | true | 1a9da474c86a6659a2d12867a51e9e46_123_Te2H1N2 |
[
"Co",
"I",
"La"
] | 10 | A5B4C | CoI5La4 | Co1 I5 La4 | 3 | [
1,
1,
1
] | 3 | [
[
9.725006793,
-2.224659019,
0
],
[
9.725006793,
2.224659019,
0
],
[
-2.136576496,
0,
9.118013002
]
] | oqmd-9427361 | [
[
9.72501,
3.2363410996795997e-16,
0
],
[
15.70615,
5.107843248428962e-16,
1.5044099999999998
],
[
2.5524700000000005,
1.8369152011920966e-16,
3.05895
],
[
8.656719999999998,
5.122306559585679e-16,
4.55901
],
[
14.76097,
4.958407941156945e-16,
6.05906
],
[
1.6072799999999998,
8.325860810727129e-17,
7.61361
],
[
12.14041,
2.0629983255833974e-16,
0.61823
],
[
18.96315,
1.0800342116434708e-15,
1.9670499999999995
],
[
-1.6497100000000002,
-3.1488193053794604e-17,
7.15096
],
[
5.17302,
1.413653243929367e-16,
8.49978
]
] | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}] | [
"Co",
"I",
"I",
"I",
"I",
"I",
"La",
"La",
"La",
"La"
] | 2024-11-01 00:00:00 | [
0.1,
0.5,
0.4
] | [
[
3.11738444,
0,
-0.14336747
],
[
0,
1.69209439,
0
],
[
-0.14336747,
0,
3.55605883
]
] | -45.9995 | [
-0.015,
0,
0,
0,
0,
0,
0.023,
0.015,
0.015,
0.023
] | [
[
0,
0,
0
],
[
-0.017403,
0,
0.021763
],
[
0.021862,
0,
0.030952
],
[
0,
0,
0
],
[
-0.021862,
0,
-0.030952
],
[
0.017403,
0,
-0.021763
],
[
0.06154,
0,
0.007915
],
[
-0.030225,
0,
0.114551
],
[
0.030225,
0,
-0.114551
],
[
-0.06154,
0,
-0.007915
]
] | 0.177706 | null | pbe | true | 9bafc679dda416a0783761f0bd2d3ef3_12_La4Co1I5 |
[
"Bi",
"Pm",
"Si"
] | 3 | ABC | BiPmSi | Bi1 Pm1 Si1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.527402,
3.527402
],
[
3.527402,
0,
3.527402
],
[
3.527402,
3.527402,
0
]
] | oqmd-3053061 | [
[
1.7637000000000025,
1.7637000000000025,
1.7637000000000025
],
[
5.2911,
5.2911,
5.2911
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"Bi",
"Pm",
"Si"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
1.60099,
0,
0
],
[
0,
1.60099,
0
],
[
0,
0,
1.60099
]
] | -14.7333 | [
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.001639 | null | pbe | true | 5f64cbe3a8fc1cef435355c117dd64bc_216_Pm1Si1Bi1 |
[
"N",
"Pb",
"Ta"
] | 8 | A2BC | N2PbTa | Ta2 Pb2 N4 | 3 | [
1,
1,
1
] | 3 | [
[
5.56868739,
0,
0
],
[
0,
5.56868739,
0
],
[
2.78434369,
2.78434369,
4.77175307
]
] | agm002858270 | [
[
0,
0,
0
],
[
5.5686873875,
2.7843436925000002,
2.385876535
],
[
3.4701619046296965,
1.3921718462500001,
1.1929382675
],
[
2.0985254828703037,
4.17651554125,
1.1929382675
],
[
4.1765155387499995,
4.8828691753703035,
3.5788148025
],
[
6.96085923375,
6.254505597129697,
3.5788148025
],
[
2.784343695,
2.784343695,
0
],
[
2.7843436925000002,
5.5686873875,
2.385876535
]
] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"Pb",
"Pb",
"N",
"N",
"N",
"N",
"Ta",
"Ta"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
-0.32695216,
0,
0
],
[
0,
-0.32695216,
0
],
[
0,
0,
0.6179564
]
] | -67.42431 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.01126006,
0,
0
],
[
0.01126006,
0,
0
],
[
0,
0.01126006,
0
],
[
0,
-0.01126006,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 2.111551 | pbe | true | 8b64f27686001776d0ce1479244846be_122_Ta2Pb2N4 |
[
"Bi",
"Li",
"Nb"
] | 10 | A2B2C | Bi2Li2Nb | Li4 Nb2 Bi4 | 3 | [
1,
1,
1
] | 3 | [
[
7.81186701,
0,
0
],
[
0,
7.81186701,
0
],
[
0,
0,
3.52113673
]
] | agm002988637 | [
[
0,
0,
0
],
[
3.905933505,
3.905933505,
0
],
[
2.6287958186788414,
6.5347293236788415,
0
],
[
6.5347293236788415,
5.183071191321159,
0
],
[
5.183071191321159,
1.2771376863211588,
0
],
[
1.2771376863211588,
2.6287958186788414,
0
],
[
1.077902580199397,
4.983836085199397,
1.760568365
],
[
4.983836085199397,
6.733964429800603,
1.760568365
],
[
6.733964429800603,
2.828030924800603,
1.760568365
],
[
2.828030924800603,
1.077902580199397,
1.760568365
]
] | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}] | [
"Nb",
"Nb",
"Bi",
"Bi",
"Bi",
"Bi",
"Li",
"Li",
"Li",
"Li"
] | 2023-11-16 06:57:59 | [
0.4,
0.4,
0.2
] | [
[
0.07606243,
0,
0
],
[
0,
0.07606243,
0
],
[
0,
0,
1.0599128
]
] | -42.924851 | [
-0.001,
0.001,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00828372,
-0.00828372,
0
],
[
-0.00828372,
0.00828372,
0
],
[
0.00828372,
0.00828372,
0
],
[
0.00828372,
-0.00828372,
0
],
[
-0.00142033,
-0.00142033,
0
],
[
-0.00142033,
0.00142033,
0
],
[
0.00142033,
0.00142033,
0
],
[
0.00142033,
-0.00142033,
0
]
] | 0.000001 | 7.055037 | pbe | true | d271b1b1fe1d1f24792f486dc1d07133_127_Li4Nb2Bi4 |
[
"Al",
"Ge",
"I"
] | 4 | A2BC | AlGe2I | Al1 Ge2 I1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.59845202,
3.59845202
],
[
3.59845202,
0,
3.59845202
],
[
3.59845202,
3.59845202,
0
]
] | agm002634824 | [
[
3.59845202,
3.59845202,
3.59845202
],
[
1.79922601,
1.79922601,
1.79922601
],
[
5.39767803,
5.39767803,
5.39767803
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"I",
"Ge",
"Ge",
"Al"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
0.33008012,
0,
0
],
[
0,
0.33008012,
0
],
[
0,
0,
0.33008012
]
] | -12.270743 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 3.425771 | pbe | true | 7d2a18efd480f855669537440f8f1c70_225_Al1Ge2I1 |
[
"Al",
"Hg",
"Tb"
] | 3 | ABC | AlHgTb | Tb1 Al1 Hg1 | 3 | [
1,
1,
1
] | 3 | [
[
3.46037071,
0,
0
],
[
0,
3.46037071,
0
],
[
-1.73018536,
-1.73018536,
5.73617374
]
] | agm001850064 | [
[
1.730185353795657,
1.730185353795657,
1.3816642528340388
],
[
1.730185367955921,
1.730185367955921,
4.9858051779946715
],
[
1.4352139341474017e-8,
1.4352139341474017e-8,
3.3840144548238094
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}] | [
"Tb",
"Hg",
"Al"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
2.365643,
0,
0
],
[
0,
2.365643,
0
],
[
0,
0,
2.7816622
]
] | -9.458783 | [
0.08,
0.001,
-0.001
] | [
[
0,
0,
-0.00924861
],
[
0,
0,
0.0125423
],
[
0,
0,
-0.00329369
]
] | 0.110927 | 2.385068 | pbe | true | fb578d7ecbe585049752b9657be275c3_107_Tb1Al1Hg1 |
[
"Au",
"I",
"K",
"Na",
"O"
] | 36 | A8B6C2DE | Au2IK6NaO8 | Au4 I2 K12 Na2 O16 | 5 | [
1,
1,
1
] | 3 | [
[
7.16596197,
0,
-0.4022916
],
[
0,
9.97793412,
0
],
[
-0.00731299,
0,
10.21519289
]
] | mp-555392 | [
[
4.305124135101119,
6.5927367749195565,
5.778379677901876
],
[
5.368986735,
3.563315043526023,
7.3596759675
],
[
0.8174622181124561,
8.144375475897737,
5.960030848867385
],
[
1.78600575,
1.5686126636064195,
7.5608217675
],
[
0.7257996451011192,
3.385197345080443,
0.8719290329018757
],
[
5.37264323,
8.409321456393581,
2.2520795225000003
],
[
4.404099698112456,
1.833558644102262,
0.6512886038673849
],
[
6.43284933489888,
6.5927367749195565,
8.940972257098126
],
[
1.789662245,
6.414619076473977,
2.4532253225000002
],
[
2.853524844898881,
3.385197345080443,
4.034521612098125
],
[
6.341186761887543,
1.833558644102262,
3.8528704411326156
],
[
2.7545492818875434,
8.144375475897737,
9.161612686132617
],
[
5.37264323,
5.049101474678369,
2.2520795225000003
],
[
1.78600575,
4.928832645321632,
7.5608217675
],
[
1.789662245,
0.4323975667051656,
2.4532253225000002
],
[
5.368986735,
9.545536553294834,
7.3596759675
],
[
3.57932449,
0,
4.9064506450000005
],
[
0,
0,
0
],
[
-0.003656495,
4.98896706,
5.107596445
],
[
3.582980985,
4.98896706,
-0.2011458
],
[
1.7830054391633499,
5.710963188810634,
9.980157309555759
],
[
3.770010916186771,
0.5252029306313328,
2.9514684786008236
],
[
3.3886380638132287,
9.452731189368668,
6.861432811399177
],
[
3.2658925963719323,
4.190597129392675,
1.5169789576058845
],
[
6.516376680905972,
6.585702930041004,
3.812617834797322
],
[
0.6422722990940282,
3.392231189958996,
6.00028345520268
],
[
5.36964291916335,
4.266970931189366,
4.671415064555758
],
[
6.845217086371933,
5.787336990607326,
6.423429602605885
],
[
1.7890060608366496,
5.710963188810634,
5.141486225444243
],
[
3.892756383628067,
5.787336990607326,
8.295922332394117
],
[
6.975275543813229,
0.5252029306313328,
1.5526905663991764
],
[
0.183373436186771,
9.452731189368668,
8.260210723600824
],
[
0.3134318936280673,
4.190597129392675,
3.3894716873941158
],
[
2.929739200905972,
3.392231189958996,
9.121360079797322
],
[
4.228909779094028,
6.585702930041004,
0.6915412102026788
],
[
5.375643540836649,
4.266970931189366,
-0.1672560195557578
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}] | [
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"K",
"Na",
"Na",
"Au",
"Au",
"Au",
"Au",
"I",
"I",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2014-03-06 06:18:04 | [
0.1111111111111111,
0.05555555555555555,
0.3333333333333333,
0.05555555555555555,
0.4444444444444444
] | [] | -152.264595 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [] | 0 | 0.960035 | pbe | true | a8085a690359cd7ece01136325244f40_13_K12Na2Au4I2O16 |
[
"Ba",
"Cu",
"La",
"S",
"Te"
] | 12 | A2BCDE | BaCuLaSTe2 | Ba1 Cu1 La1 S1 Te2 | 5 | [
1,
1,
1
] | 3 | [
[
2.180481463,
-7.485216502,
0
],
[
2.180481463,
7.485216502,
0
],
[
0,
0,
10.997836081
]
] | oqmd-5011330 | [
[
2.180480000000001,
3.2807500000000043,
2.7494600000000027
],
[
2.1804800000000006,
-3.2807500000000047,
8.248379999999997
],
[
2.180480000000001,
-0.40208000000000216,
2.7494600000000027
],
[
2.180480000000001,
0.4020800000000021,
8.248379999999997
],
[
0,
0,
0
],
[
0,
0,
5.498919999999995
],
[
2.180479999999999,
-6.613409999999997,
2.7494600000000027
],
[
2.1804799999999993,
6.6134099999999965,
8.248379999999997
],
[
2.180480000000001,
-2.1883999999999992,
0.7688899999999995
],
[
2.180480000000001,
-2.1883999999999992,
4.730030000000004
],
[
2.180480000000001,
2.1883999999999992,
6.267809999999996
],
[
2.180480000000001,
2.1883999999999992,
10.22895
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"Ba",
"Ba",
"Cu",
"Cu",
"La",
"La",
"S",
"S",
"Te",
"Te",
"Te",
"Te"
] | 2024-11-01 00:00:00 | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333
] | [
[
8.08160938,
0,
0
],
[
0,
0.18407183,
0
],
[
0,
0,
3.27022572
]
] | -59.1457 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
-0.008217,
0
],
[
0,
0.008217,
0
],
[
0,
-0.004781,
0
],
[
0,
0.004781,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.053745,
0
],
[
0,
0.053745,
0
],
[
0,
-0.013892,
0.014668
],
[
0,
-0.013892,
-0.014668
],
[
0,
0.013892,
0.014668
],
[
0,
0.013892,
-0.014668
]
] | -0.003969 | null | pbe | true | 7121344f00d20c919ddbdb5899fc4b71_63_Ba2La2Cu2Te4S2 |
[
"Ba",
"Eu",
"Nb",
"Nd",
"O"
] | 20 | A6BCDE | BaEuNbNdO6 | Ba2 Eu2 Nb2 Nd2 O12 | 5 | [
1,
1,
1
] | 3 | [
[
6.05158969,
0.01384164,
0.01825293
],
[
0.01727817,
6.1112222,
-0.02827572
],
[
0.03007254,
-0.03591534,
8.60079922
]
] | mp-1518460 | [
[
6.012327712971804,
0.1979692826071156,
2.1672985288575886
],
[
0.08661268702819519,
5.891179217392884,
6.423477901142412
],
[
3.025794845,
0.00692082,
0.009126465
],
[
0.023675355,
3.03765343,
4.28626175
],
[
3.091975419024971,
3.295459463841655,
2.1578549036008297
],
[
3.00696498097503,
2.7936890361583453,
6.432921526399172
],
[
0.008639085,
3.0556111,
-0.01413786
],
[
3.040831115,
-0.011036849999999997,
4.309526075
],
[
1.2139704320847908,
1.3939197100761003,
8.237588795027557
],
[
1.930993177438626,
4.407088642103419,
4.667189799924161
],
[
4.884969967915209,
4.695228789923901,
0.3531876349724437
],
[
4.167947222561374,
1.6820598578965804,
3.9235866300758397
],
[
1.6896999396078758,
4.1824603993384954,
8.192333118855316
],
[
1.43848136122292,
1.1960279610192075,
4.637004260336622
],
[
4.409240460392125,
1.9066881006615048,
0.39844331114468556
],
[
4.660459038777081,
4.893120538980794,
3.9537721696633796
],
[
2.6274554757767716,
5.929308632610874,
2.2934112359067176
],
[
0.5659611650782731,
2.9798599268744095,
1.9688705344098387
],
[
3.4714849242232284,
0.15983986738912642,
6.297365194093282
],
[
5.5329792349217275,
3.10928857312559,
6.621905895590162
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}] | [
"Ba",
"Ba",
"Nd",
"Nd",
"Eu",
"Eu",
"Nb",
"Nb",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2020-05-08 11:25:28 | [
0.1,
0.1,
0.1,
0.1,
0.6
] | [
[
-31.91514085,
0.36711723,
0.23232555
],
[
0.36711708,
-30.62847229,
-0.33354129
],
[
0.23232561,
-0.33354106,
-31.31530446
]
] | -172.353223 | [
0.003,
0.003,
0.02,
0.017,
6.79,
6.79,
0.078,
0.086,
-0.005,
-0.013,
-0.005,
-0.013,
-0.011,
-0.004,
-0.011,
-0.004,
-0.008,
-0.01,
-0.008,
-0.01
] | [
[
0.02471501,
-0.02135779,
0.00539471
],
[
-0.02471501,
0.02135779,
-0.00539471
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.01196607,
0.07557194,
0.03117647
],
[
-0.01196607,
-0.07557194,
-0.03117647
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.09697109,
0.09234705,
-0.00861887
],
[
0.07716333,
0.086469,
0.08819756
],
[
0.09697109,
-0.09234705,
0.00861887
],
[
-0.07716333,
-0.086469,
-0.08819756
],
[
-0.13223364,
-0.04645733,
-0.1156923
],
[
0.06346233,
-0.11078317,
-0.08710275
],
[
0.13223364,
0.04645733,
0.1156923
],
[
-0.06346233,
0.11078317,
0.08710275
],
[
0.00764617,
-0.20948134,
0.1233094
],
[
0.09761111,
0.03983476,
-0.12297853
],
[
-0.00764617,
0.20948134,
-0.1233094
],
[
-0.09761111,
-0.03983476,
0.12297853
]
] | 13.685 | 4.584718 | pbe | true | 9084b04c0512241600f43d19a6b30af4_2_Ba2Nd2Eu2Nb2O12 |
[
"Ba",
"F",
"Nb",
"O",
"P"
] | 30 | A9B2C2DE | Ba2FNbO9P2 | Ba4 F2 Nb2 O18 P4 | 5 | [
1,
1,
1
] | 3 | [
[
7.19374011,
0,
-0.1431663
],
[
0,
7.28321756,
0
],
[
-0.00928308,
0,
9.163459
]
] | mp-1228528 | [
[
4.819657823157968,
2.6507611164201803,
7.396101374135211
],
[
2.3601576668420328,
6.292369896420181,
6.205920825864789
],
[
2.358568561864546,
4.662536569095672,
1.5856891918933378
],
[
4.830530008135454,
1.0209277890956727,
2.852874008106662
],
[
0.1648601704434834,
3.686954893682491,
4.564651017027561
],
[
7.024238399556516,
0.0453461136824916,
-0.126087817027562
],
[
1.3951329922291729,
2.5908481306246354,
7.51704146770038
],
[
5.784682497770827,
6.232456910624636,
6.08498073229962
],
[
5.783612621581528,
4.6865098623518175,
1.5071463064992328
],
[
1.4054859484184714,
1.0449010823518177,
2.9314168935007667
],
[
4.86516523967379,
5.235592653850676,
6.781788077647162
],
[
2.3146502503262094,
1.593983873850676,
6.820234122352836
],
[
2.319155987806406,
2.050510516946596,
2.239770390751207
],
[
4.869942582193595,
5.692119296946596,
2.1987928092487934
],
[
0.2956665238897677,
3.1601830738638834,
6.518571031729435
],
[
6.884148966110232,
6.801791853863883,
7.083451168270565
],
[
6.869675723276675,
4.112526478337076,
2.5069388240184227
],
[
0.31942284672332555,
0.47091769833707514,
1.9316243759815768
],
[
0.47827467798261936,
1.8929966621051784,
8.590433866021975
],
[
6.701540812017382,
5.534605442105178,
5.011588333978025
],
[
6.712136687499173,
5.379798832062988,
0.43044563092245197
],
[
0.4769618825008279,
1.7381900520629885,
4.008117569077547
],
[
4.987811334960532,
3.5211411569418734,
0.9067418490385291
],
[
2.2012872350394685,
7.162749936941873,
3.531821350961471
],
[
2.192488588820791,
3.757339471189278,
8.111917210757536
],
[
4.98732690117921,
0.11573069118927799,
5.490104989242464
],
[
1.864793687235703,
4.226892731548663,
4.381205127735764
],
[
5.324304882764297,
0.5852839515486628,
0.057358072264235976
],
[
5.3192645482739085,
3.0241059132668138,
4.641057640793014
],
[
1.8605509417260913,
6.665714693266814,
8.960964559206985
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Ba",
"Ba",
"Ba",
"Ba",
"Nb",
"Nb",
"P",
"P",
"P",
"P",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"F",
"F"
] | 2019-01-13 04:13:47 | [
0.13333333333333333,
0.06666666666666667,
0.06666666666666667,
0.6,
0.13333333333333333
] | [
[
1.5471655,
0,
-0.7335604
],
[
0,
1.67955285,
0
],
[
-0.73356045,
0,
3.12142713
]
] | -226.131581 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.0302918,
0.0231855,
-0.07914494
],
[
0.0302918,
0.0231855,
0.07914494
],
[
0.00561411,
0.07279873,
-0.06775759
],
[
-0.00561411,
0.07279873,
0.06775759
],
[
0.0378047,
-0.03066689,
-0.00805401
],
[
-0.0378047,
-0.03066689,
0.00805401
],
[
0.1113374,
0.12805224,
0.05284891
],
[
-0.1113374,
0.12805224,
-0.05284891
],
[
-0.15336174,
-0.14269594,
-0.072424
],
[
0.15336174,
-0.14269594,
0.072424
],
[
-0.01652247,
0.04552525,
0.03244217
],
[
0.01652247,
0.04552525,
-0.03244217
],
[
0.01351376,
-0.01398196,
0.01076563
],
[
-0.01351376,
-0.01398196,
-0.01076563
],
[
-0.01847268,
-0.02126713,
-0.03601493
],
[
0.01847268,
-0.02126713,
0.03601493
],
[
-0.02133359,
0.00578884,
0.02010745
],
[
0.02133359,
0.00578884,
-0.02010745
],
[
0.02874444,
-0.06229458,
0.04164164
],
[
-0.02874444,
-0.06229458,
-0.04164164
],
[
0.0009311,
0.04768816,
-0.03045649
],
[
-0.0009311,
0.04768816,
0.03045649
],
[
0.05267247,
0.17515544,
0.03125078
],
[
-0.05267247,
0.17515544,
-0.03125078
],
[
-0.06461482,
-0.14404624,
-0.06504666
],
[
0.06461482,
-0.14404624,
0.06504666
],
[
0.05979282,
-0.02235848,
0.02174984
],
[
-0.05979282,
-0.02235848,
-0.02174984
],
[
0.01292839,
-0.06088295,
0.02147854
],
[
-0.01292839,
-0.06088295,
-0.02147854
]
] | 0 | 0.38066 | pbe | true | 074d0d3822a86ca5f2327d30175a536d_4_Ba4Nb2P4O18F2 |
[
"Bi",
"Li",
"Pb"
] | 5 | A3BC | Bi3LiPb | Li1 Bi3 Pb1 | 3 | [
1,
1,
1
] | 3 | [
[
5.99286346,
0,
0
],
[
0,
5.99286346,
0
],
[
0,
0,
5.99286346
]
] | agm002514166 | [
[
0,
0,
0
],
[
0,
2.99643173,
0
],
[
0,
0,
2.99643173
],
[
2.99643173,
0,
0
],
[
2.99643173,
2.99643173,
2.99643173
]
] | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}] | [
"Pb",
"Bi",
"Bi",
"Bi",
"Li"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
0.9540182,
0,
0
],
[
0,
0.9540182,
0
],
[
0,
0,
0.9540182
]
] | -14.06083 | [
0,
0.001,
0,
-0.001,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 5.265904 | pbe | true | a24202c5ac2f7698ba5bedec31ce074f_221_Li1Bi3Pb1 |
[
"Br",
"C",
"Cl",
"Nd",
"Sm"
] | 10 | A4B2C2DE | Br4CClNd2Sm2 | Br4 C1 Cl1 Nd2 Sm2 | 5 | [
1,
1,
1
] | 3 | [
[
9.126605934,
-1.959871896,
0
],
[
9.126605934,
1.959871896,
0
],
[
-1.897137165,
0,
7.94673374
]
] | oqmd-6109631 | [
[
14.798089999999997,
-1.1382365261953208e-16,
1.3450999999999995
],
[
2.3598099999999995,
-3.2975422618082204e-17,
2.7828799999999996
],
[
13.99627,
-1.969332078058954e-16,
5.163859999999999
],
[
1.5579899999999998,
-1.1162986330491023e-16,
6.601639999999999
],
[
9.12661,
-2.3326750778668147e-16,
0
],
[
8.17804,
-3.9320127494731494e-18,
3.973369999999999
],
[
17.82839,
-6.050230955332791e-17,
1.6917799999999996
],
[
-1.47232,
-2.7395760555238708e-17,
6.254949999999999
],
[
11.53321,
-2.2093558016714792e-16,
0.61794
],
[
4.82286,
-1.6235831463126674e-16,
7.328789999999999
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}] | [
"Br",
"Br",
"Br",
"Br",
"C",
"Cl",
"Nd",
"Nd",
"Sm",
"Sm"
] | 2024-11-01 00:00:00 | [
0.4,
0.1,
0.1,
0.2,
0.2
] | [
[
0.75483647,
0,
0.0044424
],
[
0,
0.1980674,
0
],
[
0.0044424,
0,
0.84448954
]
] | -51.5956 | [
0,
0.001,
0.001,
0,
0,
0,
0.002,
0.002,
0.016,
0.016
] | [
[
-0.014095,
0,
0.01283
],
[
-0.006669,
0,
-0.024916
],
[
0.006669,
0,
0.024916
],
[
0.014095,
0,
-0.01283
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.026657,
0,
0.048835
],
[
0.026657,
0,
-0.048835
],
[
-0.028303,
0,
-0.021057
],
[
0.028303,
0,
0.021057
]
] | 0.0871 | null | pbe | true | b3f05415008cb9884ad8844177e2bfe1_12_Nd2Sm2C1Br4Cl1 |
[
"Bi",
"Li",
"Pb"
] | 8 | A2BC | BiLi2Pb | Li4 Bi2 Pb2 | 3 | [
1,
1,
1
] | 3 | [
[
4.63806035,
0,
0
],
[
0,
4.63806035,
0
],
[
2.31903018,
2.31903018,
9.81089363
]
] | agm002848833 | [
[
2.319030175,
2.319030175,
0
],
[
2.3190301775,
4.6380603525,
4.905446815
],
[
0,
0,
0
],
[
4.6380603525,
2.3190301775,
4.905446815
],
[
3.482679074178748,
1.15951508875,
2.4527234075
],
[
1.155381278321252,
3.47854526375,
2.4527234075
],
[
3.47854526625,
3.4744114558212518,
7.3581702225
],
[
5.797575441249999,
5.801709251678748,
7.3581702225
]
] | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}] | [
"Pb",
"Pb",
"Bi",
"Bi",
"Li",
"Li",
"Li",
"Li"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
3.0249367,
0,
0
],
[
0,
3.0249367,
0
],
[
0,
0,
0.06861785
]
] | -24.137064 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00756489,
0,
0
],
[
-0.00756489,
0,
0
],
[
0,
-0.00756489,
0
],
[
0,
0.00756489,
0
]
] | 0 | 4.280119 | pbe | true | 4e08ddcd4e69514354893d30a80978d1_122_Li4Bi2Pb2 |
[
"B",
"Ba",
"C",
"N",
"O"
] | 38 | A9B5C3DE | B3Ba5CNO9 | B6 Ba10 C2 N2 O18 | 5 | [
1,
1,
1
] | 3 | [
[
8.09524242,
0,
0
],
[
0,
8.65143288,
-3.07398795
],
[
0,
-0.00663321,
9.18132082
]
] | mp-560326 | [
[
4.04762121,
6.406178569167417,
4.525803539709525
],
[
0,
2.2386211008325825,
1.5815293302904747
],
[
2.023810605,
7.452896271677335,
-1.3774848216503734
],
[
3.522029581591504,
4.267023450162328,
0.6380939955873883
],
[
2.023810605,
1.249580490871775,
7.403176991429615
],
[
6.071431815,
1.1919033983226655,
7.484817691650374
],
[
6.071431815,
7.395219179128225,
-1.295844121429615
],
[
0.5255916284084958,
6.61764657551943,
2.298749930541583
],
[
7.569650791591505,
4.3777762198376715,
5.4692388744126115
],
[
4.573212838408495,
2.02715309448057,
3.808582939458417
],
[
0.255983303421909,
4.454642735337322,
-0.7076134115730662
],
[
4.04762121,
1.1010245082423287,
0.7778460376819768
],
[
0,
7.543775161757671,
5.329486832318024
],
[
7.8392591165780905,
0.8214754318001595,
4.435057787176845
],
[
3.791637906578091,
7.82332423819984,
1.6722750828231554
],
[
4.303604513421909,
4.190156934662677,
6.814946281573066
],
[
6.071431815,
5.324725098493902,
1.6348963003763943
],
[
2.023810605,
3.3200745715060984,
4.472436569623606
],
[
6.071431815,
4.642346113160119,
2.6007892696023664
],
[
2.023810605,
4.00245355683988,
3.5065436003976336
],
[
8.008331006902214,
3.1760377738603705,
7.977527392139931
],
[
0.0869114130977862,
8.580243578564296,
0.3279887879280368
],
[
8.031575038367608,
5.605573467606692,
-1.4219428729918684
],
[
5.00163589585852,
4.085611260315444,
5.61557032899823
],
[
4.04762121,
8.598744759102065,
6.074796237355061
],
[
4.111288591632391,
8.112041410598692,
0.3488134938628805
],
[
0.9540146858585202,
4.559188409684555,
0.49176254100176975
],
[
3.0936065241414794,
6.657947544304123,
1.9744829206950607
],
[
6.8746431441036115,
6.99677789055808,
4.927952429784719
],
[
2.827021934103611,
1.6480217794419192,
1.1793804402152799
],
[
0,
0.0460549108979349,
0.032536632644938904
],
[
0.0636673816323918,
0.5327582594013072,
5.7585193761371185
],
[
3.9607097969022136,
5.46876189613963,
-1.8701945221399312
],
[
4.134532623097786,
0.0645560914357029,
5.7793440820719635
],
[
1.2205992758963886,
6.982550783197671,
4.94809059826176
],
[
3.983953828367608,
3.039226202393308,
7.529275742991868
],
[
5.268220485896388,
1.662248886802329,
1.1592422717382405
],
[
7.14122773414148,
1.9868521256958773,
4.13284994930494
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}] | [
"Ba",
"Ba",
"Ba",
"Ba",
"Ba",
"Ba",
"Ba",
"Ba",
"Ba",
"Ba",
"B",
"B",
"B",
"B",
"B",
"B",
"C",
"C",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2014-03-06 00:44:43 | [
0.15789473684210525,
0.2631578947368421,
0.05263157894736842,
0.05263157894736842,
0.47368421052631576
] | [] | -277.318114 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [] | 0 | 1.228162 | pbe | true | 3644b6940dfde085ae32af1c5f61db3a_20_Ba10B6C2N2O18 |
[
"Br",
"C",
"Dy",
"Ho",
"I"
] | 10 | A3B2C2D2E | Br3CDy2Ho2I2 | Br3 C1 Dy2 Ho2 I2 | 5 | [
1,
1,
1
] | 3 | [
[
9.26699751,
-1.931379185,
0
],
[
9.26699751,
1.931379185,
0
],
[
-1.703180829,
0,
8.039644568
]
] | oqmd-6113349 | [
[
15.19424,
-2.4414252749849465e-17,
1.3577300000000003
],
[
8.41541,
-2.799767720646001e-17,
4.01982
],
[
1.63658,
1.4406998470494348e-17,
6.68191
],
[
9.267,
5.458663419100084e-17,
0
],
[
18.16769,
-3.120604335621739e-17,
1.59982
],
[
-1.3368700000000002,
6.950615671525963e-20,
6.439830000000001
],
[
11.58991,
1.7294183672238793e-17,
0.50564
],
[
5.2409,
4.4289793355363317e-17,
7.534010000000002
],
[
2.47813,
1.3372049547865589e-18,
2.81682
],
[
14.352690000000004,
-1.1344459234141677e-17,
5.22282
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"Br",
"Br",
"Br",
"C",
"Dy",
"Dy",
"Ho",
"Ho",
"I",
"I"
] | 2024-11-01 00:00:00 | [
0.3,
0.1,
0.2,
0.2,
0.2
] | [
[
0.6849839,
0,
0.25032419
],
[
0,
1.00419668,
0
],
[
0.25032419,
0,
-0.22894995
]
] | -48.4752 | [
0.001,
0,
0.001,
0,
0.005,
0.005,
0.022,
0.022,
0,
0
] | [
[
0.013589,
0,
0.008485
],
[
0,
0,
0
],
[
-0.013589,
0,
-0.008485
],
[
0,
0,
0
],
[
-0.016134,
0,
-0.005229
],
[
0.016134,
0,
0.005229
],
[
-0.029234,
0,
-0.004134
],
[
0.029234,
0,
0.004134
],
[
0.007011,
0,
0.000118
],
[
-0.007011,
0,
-0.000118
]
] | 0.097749 | null | pbe | true | 7ea8d6048735511a6b0bf04b39409f8b_12_Dy2Ho2C1I2Br3 |
[
"B",
"Ba",
"K",
"O",
"Zn"
] | 68 | A19B9C3D2E | B9Ba2KO19Zn3 | B9 Ba2 K1 O19 Zn3 | 5 | [
1,
1,
1
] | 3 | [
[
7.046483728,
0,
0
],
[
3.521979679,
6.18090829,
0
],
[
0.065551793,
1.545939084,
18.498217766
]
] | oqmd-9918183 | [
[
5.59621,
5.50409,
1.54062
],
[
5.03013,
3.17501,
1.9009100000000003
],
[
7.463669999999999,
3.96326,
2.1753599999999995
],
[
8.48575,
4.49628,
4.5235
],
[
10.32427,
6.174320000000001,
4.58511
],
[
3.75948,
3.872409999999999,
5.016829999999999
],
[
1.18517,
0.6559200000000001,
7.40138
],
[
9.460559999999996,
6.110409999999999,
7.9019
],
[
6.497729999999999,
2.31009,
7.92536
],
[
4.13628,
5.4167499999999995,
10.57286
],
[
1.17345,
1.61644,
10.59632
],
[
9.44884,
7.070919999999998,
11.09683
],
[
6.874529999999999,
3.8544299999999994,
13.481379999999998
],
[
0.30974000000000007,
1.5525300000000002,
13.913109999999998
],
[
2.148270000000001,
3.23056,
13.974719999999998
],
[
3.17035,
3.76359,
16.32286
],
[
5.60388,
4.55184,
16.59731
],
[
5.0378,
2.22276,
16.95759
],
[
2.8872099999999996,
0.95127,
4.141750000000001
],
[
3.36999,
3.00433,
7.953269999999999
],
[
7.26402,
4.72251,
10.54495
],
[
7.74681,
6.77558,
14.35647
],
[
9.44248,
6.2364,
1.44096
],
[
1.1915399999999998,
1.4904400000000002,
17.05726
],
[
8.075089999999998,
3.61726,
0.95615
],
[
4.79608,
4.38181,
1.22599
],
[
1.54264,
0.54287,
1.34806
],
[
4.097199999999999,
2.20982,
2.01352
],
[
6.844689999999999,
5.330429999999999,
2.11031
],
[
6.274149999999998,
2.999859999999999,
2.5149399999999997
],
[
8.44228,
3.84466,
3.24265
],
[
8.97945,
5.93055,
4.4582
],
[
4.19107,
5.0883,
4.48969
],
[
7.350030000000001,
1.20028,
4.79584
],
[
7.173,
4.5274399999999995,
5.14906
],
[
4.57975,
2.83671,
5.31191
],
[
2.4272699999999996,
3.71233,
5.3595999999999995
],
[
5.99407,
6.6483099999999995,
7.10867
],
[
3.75263,
5.82099,
7.574089999999999
],
[
7.819869999999999,
1.9717599999999995,
7.67501
],
[
5.56715,
1.26384,
8.05574
],
[
6.08209,
3.56528,
8.07643
],
[
8.59984,
5.1113599999999995,
8.11551
],
[
2.0341799999999997,
2.615489999999999,
10.382709999999998
],
[
4.55192,
4.16157,
10.42179
],
[
5.066869999999999,
6.463009999999999,
10.442479999999998
],
[
2.8141499999999997,
5.755089999999999,
10.82321
],
[
6.881379999999999,
1.90586,
10.924129999999998
],
[
4.639949999999999,
1.0785400000000005,
11.38955
],
[
8.206739999999998,
4.014509999999999,
13.13862
],
[
6.05427,
4.89014,
13.18631
],
[
3.4610099999999995,
3.1994100000000003,
13.34916
],
[
3.2839899999999997,
6.5265699999999995,
13.70237
],
[
6.44295,
2.63855,
14.00853
],
[
1.6545599999999998,
1.7963,
14.040019999999998
],
[
2.1917399999999994,
3.88219,
15.25557
],
[
4.359869999999999,
4.72699,
15.98328
],
[
3.78932,
2.39642,
16.38791
],
[
6.53681,
5.51702,
16.48469
],
[
9.091369999999998,
7.183979999999999,
17.150159999999996
],
[
5.83794,
3.34504,
17.272230000000004
],
[
2.55893,
4.10958,
17.542069999999995
],
[
2.45206,
2.26551,
0.96372
],
[
6.36357,
2.8288499999999996,
4.52882
],
[
6.958739999999998,
4.94326,
6.99346
],
[
3.67527,
2.7835899999999993,
11.504749999999998
],
[
4.27045,
4.89799,
13.9694
],
[
8.18196,
5.46133,
17.5345
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"Ba",
"Ba",
"Ba",
"Ba",
"K",
"K",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn"
] | 2024-11-01 00:00:00 | [
0.2647058823529412,
0.058823529411764705,
0.029411764705882353,
0.5588235294117647,
0.08823529411764706
] | [
[
41.88483575,
-0.78247548,
-1.82039213
],
[
-0.78247548,
42.30397948,
1.12012831
],
[
-1.82039213,
1.12012831,
39.01452169
]
] | -486.786 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.025898,
0.037098,
-0.004305
],
[
-0.006586,
0.039779,
-0.008871
],
[
0.020105,
-0.045899,
0.047146
],
[
-0.028051,
-0.02767,
0.005128
],
[
-0.006597,
-0.003553,
0.000795
],
[
-0.021158,
0.01136,
-0.015012
],
[
0.013307,
0.03639,
-0.000983
],
[
-0.020574,
-0.011845,
0.028232
],
[
-0.018241,
0.017851,
-0.003862
],
[
0.018241,
-0.017851,
0.003862
],
[
0.020574,
0.011845,
-0.028232
],
[
-0.013307,
-0.03639,
0.000983
],
[
0.021158,
-0.01136,
0.015012
],
[
0.006597,
0.003553,
-0.000795
],
[
0.028051,
0.02767,
-0.005128
],
[
-0.020105,
0.045899,
-0.047146
],
[
0.006586,
-0.039779,
0.008871
],
[
0.025898,
-0.037098,
0.004305
],
[
0.004494,
0.012595,
0.008737
],
[
0.00818,
-0.002139,
-0.022633
],
[
-0.00818,
0.002139,
0.022633
],
[
-0.004494,
-0.012595,
-0.008737
],
[
0.002405,
-0.008407,
0.015023
],
[
-0.002405,
0.008407,
-0.015023
],
[
-0.002021,
0.02621,
-0.025548
],
[
0.000247,
-0.062242,
0.013276
],
[
0.024311,
0.006083,
0.014376
],
[
0.011851,
-0.001426,
-0.035404
],
[
0.008054,
-0.008038,
0.010158
],
[
0.032628,
-0.009375,
0.015453
],
[
0.017485,
0.003436,
0.034855
],
[
0.023482,
-0.01,
0.008848
],
[
0.012183,
-0.030978,
0.024445
],
[
-0.007948,
0.042698,
0.021984
],
[
0.018788,
-0.023568,
-0.03999
],
[
0.009685,
-0.011037,
0.014232
],
[
0.014129,
0.01822,
-0.009944
],
[
0.052119,
0.00334,
-0.018495
],
[
-0.017101,
-0.02699,
-0.010073
],
[
0.026738,
-0.014832,
0.014166
],
[
0.010203,
-0.000825,
-0.003531
],
[
-0.014485,
0.049121,
0.010859
],
[
-0.020368,
-0.029422,
-0.015909
],
[
0.020368,
0.029422,
0.015909
],
[
0.014485,
-0.049121,
-0.010859
],
[
-0.010203,
0.000825,
0.003531
],
[
-0.026738,
0.014832,
-0.014166
],
[
0.017101,
0.02699,
0.010073
],
[
-0.052119,
-0.00334,
0.018495
],
[
-0.014129,
-0.01822,
0.009944
],
[
-0.009685,
0.011037,
-0.014232
],
[
-0.018788,
0.023568,
0.03999
],
[
0.007948,
-0.042698,
-0.021984
],
[
-0.012183,
0.030978,
-0.024445
],
[
-0.023482,
0.01,
-0.008848
],
[
-0.017485,
-0.003436,
-0.034855
],
[
-0.032628,
0.009375,
-0.015453
],
[
-0.008054,
0.008038,
-0.010158
],
[
-0.011851,
0.001426,
0.035404
],
[
-0.024311,
-0.006083,
-0.014376
],
[
-0.000247,
0.062242,
-0.013276
],
[
0.002021,
-0.02621,
0.025548
],
[
0.031698,
-0.021454,
0.004105
],
[
0.025485,
0.024198,
-0.019413
],
[
0.017822,
-0.006229,
0.008708
],
[
-0.017822,
0.006229,
-0.008708
],
[
-0.025485,
-0.024198,
0.019413
],
[
-0.031698,
0.021454,
-0.004105
]
] | null | null | pbe | true | 1905bce6773e47b74c4576d0ef1dd630_2_K2Ba4Zn6B18O38 |
[
"B",
"Be",
"F",
"Na",
"O"
] | 36 | A3B2C2DE | BBe2F2NaO3 | B4 Be8 F8 Na4 O12 | 5 | [
1,
1,
1
] | 3 | [
[
7.21532276,
0.00017681,
2.51792615
],
[
1.72044301,
7.05537917,
2.80369796
],
[
-0.01747388,
0.05395019,
7.78433016
]
] | mp-556865 | [
[
0.3035198735788981,
1.3471161530204043,
6.864405948276662
],
[
4.178436496660391,
2.423877795235853,
7.357452035548608
],
[
8.235305875286464,
4.233660275784194,
7.329046401878896
],
[
4.876268661036246,
5.235187338833899,
5.357560459556112
],
[
6.405973408273365,
2.493335034474319,
4.604572496918579
],
[
7.337665544751894,
6.467257771334131,
10.079376895069082
],
[
3.248955702987194,
4.583458965132812,
10.277912957179273
],
[
5.984508746851382,
4.055124456498196,
10.061485083002589
],
[
1.934809393121206,
2.0691218411602597,
2.0115371833767046
],
[
2.421758885837757,
0.9916239980858242,
4.511860704864278
],
[
2.7681545507115244,
5.646840713470852,
7.768190577093009
],
[
5.060834567045657,
0.0746176221700928,
4.571923761745276
],
[
4.292396914860621,
2.164245788587969,
3.139722844427363
],
[
8.13981286704572,
4.329187176262491,
11.485598409380385
],
[
0.20184671464504209,
0.4572791651755112,
3.2729052194818333
],
[
4.941370408113305,
6.216195057063691,
9.062121966242348
],
[
7.897781340057158,
6.9068049136878,
8.565689084593533
],
[
4.479614997192,
3.4480648984912095,
10.320096777211237
],
[
1.8989162242610387,
3.741475164176031,
2.0228746177988763
],
[
2.891542249409314,
7.052853487647073,
6.945057183887345
],
[
5.914151116205388,
5.691203025393428,
9.88835622449284
],
[
3.5578557920794074,
0.11293649759139648,
5.310170342253199
],
[
3.0436985254988675,
1.5776668004634502,
3.10423093742996
],
[
3.649945005709224,
5.739317076375014,
9.156322751501035
],
[
0.4602393553411949,
1.5499315531483595,
2.48136929026386
],
[
6.922971448252535,
3.667201249305199,
3.592447916151019
],
[
5.310069194102358,
1.5382729592621656,
3.8300610828229877
],
[
8.426065652923288,
5.4307112160460465,
10.716255009566801
],
[
1.9094342318252917,
2.1466334846280364,
5.39162283196081
],
[
6.624137776902432,
3.412977554355732,
8.81688601914167
],
[
2.207156087863083,
1.643156789349134,
8.35673446600302
],
[
5.7353311173805155,
3.142340613876495,
5.828977030172134
],
[
6.82812303011541,
5.950968117173364,
6.381182416059506
],
[
3.0739176191858735,
5.1217005676987055,
3.9054824072017507
],
[
3.3157759614620788,
4.502229181718804,
6.896347067001534
],
[
5.522408174557051,
0.6774022745183497,
8.155950662659555
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}] | [
"Na",
"Na",
"Na",
"Na",
"Be",
"Be",
"Be",
"Be",
"Be",
"Be",
"Be",
"Be",
"B",
"B",
"B",
"B",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F"
] | 2014-03-06 00:54:32 | [
0.1111111111111111,
0.2222222222222222,
0.2222222222222222,
0.1111111111111111,
0.3333333333333333
] | [] | -236.942099 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [] | 0 | -1.166642 | pbe | true | 83d81a86693ceebc8bdf2e000f2d78a3_5_Na4Be8B4O12F8 |
[
"Br",
"Cu",
"Nb",
"O",
"Sm"
] | 12 | A7B2CDE | BrCuNb2O7Sm | Sm1 Nb2 Cu1 Br1 O7 | 5 | [
1,
1,
1
] | 3 | [
[
3.92239495,
0,
0
],
[
0,
3.92239498,
0
],
[
0,
0,
11.73684809
]
] | agm002175492 | [
[
0,
1.96119749,
1.7462218735739845
],
[
1.961197475,
0,
1.7462218735739845
],
[
1.961197475,
1.96119749,
4.018441979043966
],
[
1.961197475,
0,
9.990633023797908
],
[
0,
1.96119749,
9.990633023797908
],
[
1.961197475,
1.96119749,
7.718418082541087
],
[
1.961197475,
1.96119749,
0.0000024647380989000003
],
[
1.961197475,
1.96119749,
9.531090351577742
],
[
1.961197475,
1.96119749,
2.205757621053777
],
[
1.961197475,
1.96119749,
5.868424631842405
],
[
0,
0,
5.868427213948985
],
[
0,
0,
0.000003521054427
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}] | [
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"Nb",
"Nb",
"Cu",
"Br",
"Sm"
] | 2023-11-16 06:57:59 | [
0.08333333333333333,
0.08333333333333333,
0.16666666666666666,
0.5833333333333334,
0.08333333333333333
] | [
[
0.77979046,
0,
0
],
[
0,
0.8132638,
0
],
[
0,
0,
1.282247
]
] | -92.624869 | [
0.001,
0,
0.037,
0,
0.001,
0.037,
0.008,
0.01,
0.01,
0.342,
0.14,
0
] | [
[
0,
0,
0.00734864
],
[
0,
0,
0.00809981
],
[
0,
0,
-0.0044551
],
[
0,
0,
-0.00811622
],
[
0,
0,
-0.00736497
],
[
0,
0,
0.00399222
],
[
0,
0,
0.00004843
],
[
0,
0,
0.03097382
],
[
0,
0,
-0.03058934
],
[
0,
0,
0.00009142
],
[
0,
0,
0.000001
],
[
0,
0,
-0.00002971
]
] | 0.612027 | 3.053843 | pbe | true | b1425d8ec61622af6bccff50c58b4962_123_Sm1Nb2Cu1Br1O7 |
[
"Br",
"F",
"O",
"P",
"Sr"
] | 84 | A48B20C12D3E | Br3FO48P12Sr20 | Br3 F1 O48 P12 Sr20 | 5 | [
1,
1,
1
] | 3 | [
[
-5.0341568,
-8.71951024,
0.00000952
],
[
-5.03425712,
8.71956815,
-0.0000221
],
[
-0.00001829,
0.00002658,
-14.50282332
]
] | mp-1219029 | [
[
-5.034171809805857,
-2.9064669674301498,
-3.628538671271742
],
[
-5.034175575792175,
-2.906449219506374,
-10.885946668602962
],
[
-5.034284810540261,
2.906547294868519,
-14.502487247339918
],
[
-5.0342602229727715,
2.9065382954080317,
-7.260926485040231
],
[
-5.034251255194143,
2.9065381674301496,
-3.622885568728257
],
[
-5.034265779207825,
2.9065469995063755,
-10.868300891397036
],
[
-5.034156544459739,
-2.906449514868518,
-7.251760312660081
],
[
-5.034181132027229,
-2.9064405154080304,
-14.493321074959768
],
[
-7.456732945255602,
-0.028076727765290032,
-5.437735693787565
],
[
-7.542888962597287,
-0.012499722987380918,
-12.628131356399216
],
[
-1.3300757068361615,
-2.247785766102174,
-5.437716762783473
],
[
-1.2735405440082925,
-2.180946190364657,
-12.628116835933403
],
[
-6.3157241432288265,
-6.4436077216500935,
-5.437713498987877
],
[
-6.286178922322092,
-6.525932624400852,
-12.62817149172231
],
[
-2.6116901197443974,
0.028147927765290248,
-1.813688546212434
],
[
-2.5255523924027137,
0.01259750298738291,
-9.126116203600786
],
[
-8.73834735816384,
2.247856966102175,
-1.8137074772165271
],
[
-8.794900810991708,
2.1810439703646582,
-9.126130724066597
],
[
-3.7526989217711733,
6.443678921650095,
-1.813710741012123
],
[
-3.782262432677909,
6.526030404400853,
-9.12607606827769
],
[
-3.3174119422908745,
5.157752555125564,
-5.447483356487533
],
[
-3.3087972685364657,
5.155415345868545,
-12.693072843028952
],
[
-3.94303258689287,
0.29410880077843776,
-5.447480685634458
],
[
-3.9493981801198963,
0.2878332362000775,
-12.69305974171918
],
[
-7.842246315248753,
3.267783145805972,
-5.447486163295916
],
[
-7.844519536542614,
3.27644247164147,
-12.693078148859591
],
[
-6.7510111227091265,
-5.157681355125564,
-1.8039408835124673
],
[
-6.759644086463534,
-5.155317565868544,
-9.061174716971047
],
[
-6.12539047810713,
-0.29403760077843577,
-1.803943554365542
],
[
-6.119043174880105,
-0.28773545620007684,
-9.061187818280818
],
[
-2.226176749751247,
-3.2677119458059725,
-1.8039380767040827
],
[
-2.2239218184573866,
-3.276344691641468,
-9.061169411140408
],
[
-0.000021099996987,
0.0000321611996127,
-14.455616920163726
],
[
-5.034263455003014,
8.719575858800388,
-7.298640159836271
],
[
-0.0000045725,
0.000006645,
-3.62570583
],
[
-6.88539238129629,
-3.0318158202064702,
-5.440116408327252
],
[
-6.885183088900162,
-3.0216495163304917,
-12.682631039441311
],
[
-4.217086982576405,
-1.2406347387126824,
-5.440112406374755
],
[
-4.208402715449609,
-1.2458842800978107,
-12.682626273807236
],
[
-4.000073728109787,
-4.447058445306729,
-5.440098199882618
],
[
-4.008982858534149,
-4.4519450654655826,
-12.682617165943217
],
[
-3.1830306837037106,
3.031887020206471,
-1.8113078316727473
],
[
-3.1832582660998376,
3.0217472963304925,
-9.071616520558688
],
[
-5.851336082423595,
1.2407059387126844,
-1.8113118336252445
],
[
-5.860038639550392,
1.2459820600978104,
-9.071621286192762
],
[
-6.068349336890212,
4.447129645306729,
-1.811326040117382
],
[
-6.059458496465851,
4.452042845465584,
-9.071630394056783
],
[
-4.100744934417301,
5.6211552709517285,
-4.186802748584316
],
[
-4.104210625357831,
5.655646092417461,
-11.447835068293926
],
[
-3.150089940028341,
0.7408479561621093,
-4.186796482742615
],
[
-3.1185100210606294,
0.7266282654759402,
-11.447830410683531
],
[
-7.851850294599917,
2.357714039614872,
-4.1867873054567655
],
[
-7.879975783920131,
2.337488412156241,
-11.44782477778396
],
[
-5.972290979540447,
-5.627860779882396,
-0.5448135092628233
],
[
-5.972956382043221,
-5.61221002581064,
-7.803370884513997
],
[
-6.921895718434481,
-0.7333929395025324,
-0.5448081972089618
],
[
-6.9080338285270955,
-0.7406423075682664,
-7.803371023860361
],
[
-2.2083897579355587,
-2.358243834175901,
-0.5447970413889588
],
[
-2.221624732226648,
-2.3666176053670562,
-7.803355984095286
],
[
-5.967678130582699,
-5.621084070951729,
-3.0646214914156853
],
[
-5.964230729642169,
-5.65554831241746,
-10.306412491706073
],
[
-6.918333124971659,
-0.7407767561621083,
-3.0646277572573846
],
[
-6.949931333939372,
-0.7265304854759396,
-10.306417149316468
],
[
-2.216572770400084,
-2.35764283961487,
-3.0646369345432345
],
[
-2.1884655710798673,
-2.3373906321562408,
-10.306422782216037
],
[
-4.096132085459553,
5.627931979882398,
-6.706610730737177
],
[
-4.095484972956781,
5.612307805810643,
-13.950876675486002
],
[
-3.1465273465655197,
0.733464139502533,
-6.706616042791038
],
[
-3.160407526472905,
0.7407400875682666,
-13.950876536139637
],
[
-7.860033307064441,
2.3583150341759027,
-6.706627198611041
],
[
-7.8468166227733525,
2.366715385367057,
-13.950891575904713
],
[
-3.3228515944265156,
3.590501295896647,
-5.443264115779793
],
[
-3.3066666209743465,
3.590403971830823,
-12.670470833281131
],
[
-5.2976487237929675,
1.0823710366945862,
-5.44326276066807
],
[
-5.30585752448007,
1.0684036819351406,
-12.670468903386459
],
[
-6.482255803756873,
4.046744330969752,
-5.44326773028746
],
[
-6.490273012981918,
4.060847700444608,
-12.670475083889102
],
[
-6.745571470573485,
-3.5904300958966457,
-1.8081601242202066
],
[
-6.7617747340256535,
-3.5903061918308232,
-9.083776726718867
],
[
-4.770774341207032,
-1.0822998366945846,
-1.8081614793319296
],
[
-4.7625838305199295,
-1.06830590193514,
-9.083778656613541
],
[
-3.5861672612431277,
-4.046673130969752,
-1.8081565097125394
],
[
-3.578168342018081,
-4.060749920444607,
-9.083772476110898
],
[
-0.000013717499999999999,
0.000019934999999999998,
-10.87711749
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"Br",
"Br",
"Br",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"F"
] | 2019-01-12 20:06:03 | [
0.03571428571428571,
0.011904761904761904,
0.5714285714285714,
0.14285714285714285,
0.23809523809523808
] | [
[
-0.28021604,
0.00186771,
0.00072266
],
[
0.0018677,
-0.2828345,
0.00126094
],
[
0.00072269,
0.00126085,
1.44574748
]
] | -586.744302 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00018387,
0.0001505,
-0.04480626
],
[
0.0000935,
0.0000735,
-0.05872519
],
[
-0.00003965,
-0.00000426,
-0.02955046
],
[
-0.00007934,
-0.00006945,
-0.06148322
],
[
-0.00018387,
-0.0001505,
0.04480626
],
[
-0.0000935,
-0.0000735,
0.05872519
],
[
0.00003965,
0.00000426,
0.02955046
],
[
0.00007934,
0.00006945,
0.06148322
],
[
0.03648259,
0.03015203,
0.00176911
],
[
0.03856773,
0.04553177,
0.01667099
],
[
0.00751087,
-0.04646378,
0.00169887
],
[
0.01975709,
-0.05593718,
0.01667498
],
[
-0.04431271,
0.01647216,
0.00163308
],
[
-0.05843839,
0.01058187,
0.0166848
],
[
-0.03648259,
-0.03015203,
-0.00176911
],
[
-0.03856773,
-0.04553177,
-0.01667099
],
[
-0.00751087,
0.04646378,
-0.00169887
],
[
-0.01975709,
0.05593718,
-0.01667498
],
[
0.04431271,
-0.01647216,
-0.00163308
],
[
0.05843839,
-0.01058187,
-0.0166848
],
[
0.06826174,
0.02099229,
-0.01466359
],
[
0.09206199,
0.01543801,
0.01768124
],
[
-0.01624902,
-0.06964282,
-0.0147316
],
[
-0.03262399,
-0.08764735,
0.01717813
],
[
-0.05220166,
0.04855423,
-0.01462735
],
[
-0.05973302,
0.07194501,
0.01786385
],
[
-0.06826174,
-0.02099229,
0.01466359
],
[
-0.09206199,
-0.01543801,
-0.01768124
],
[
0.01624902,
0.06964282,
0.0147316
],
[
0.03262399,
0.08764735,
-0.01717813
],
[
0.05220166,
-0.04855423,
0.01462735
],
[
0.05973302,
-0.07194501,
-0.01786385
],
[
0.00003205,
0.00001028,
0.01714877
],
[
-0.00003205,
-0.00001028,
-0.01714877
],
[
0,
0,
0
],
[
-0.12209884,
0.06256683,
-0.0070033
],
[
-0.11562958,
0.08771478,
-0.00018571
],
[
0.1152421,
0.07477488,
-0.00702978
],
[
0.13379812,
0.05666177,
-0.00015706
],
[
0.00710205,
-0.13705227,
-0.00707342
],
[
-0.01792911,
-0.14404038,
-0.00026879
],
[
0.12209884,
-0.06256683,
0.0070033
],
[
0.11562958,
-0.08771478,
0.00018571
],
[
-0.1152421,
-0.07477488,
0.00702978
],
[
-0.13379812,
-0.05666177,
0.00015706
],
[
-0.00710205,
0.13705227,
0.00707342
],
[
0.01792911,
0.14404038,
0.00026879
],
[
-0.04525835,
-0.03117076,
0.02869119
],
[
-0.02853743,
0.00405465,
0.01813361
],
[
-0.00416453,
0.05490605,
0.02887487
],
[
0.01790923,
0.02282777,
0.01839272
],
[
0.0496329,
-0.02365341,
0.02852332
],
[
0.01082414,
-0.02684567,
0.01793612
],
[
0.03290195,
0.0134131,
0.06771285
],
[
0.0228474,
0.08209183,
0.08107662
],
[
-0.00494418,
-0.03518112,
0.06772832
],
[
0.05980518,
-0.0607654,
0.08081334
],
[
-0.02803622,
0.02175899,
0.06754901
],
[
-0.08254936,
-0.02120077,
0.08102189
],
[
0.04525835,
0.03117076,
-0.02869119
],
[
0.02853743,
-0.00405465,
-0.01813361
],
[
0.00416453,
-0.05490605,
-0.02887487
],
[
-0.01790923,
-0.02282777,
-0.01839272
],
[
-0.0496329,
0.02365341,
-0.02852332
],
[
-0.01082414,
0.02684567,
-0.01793612
],
[
-0.03290195,
-0.0134131,
-0.06771285
],
[
-0.0228474,
-0.08209183,
-0.08107662
],
[
0.00494418,
0.03518112,
-0.06772832
],
[
-0.05980518,
0.0607654,
-0.08081334
],
[
0.02803622,
-0.02175899,
-0.06754901
],
[
0.08254936,
0.02120077,
-0.08102189
],
[
-0.05562366,
0.00927639,
-0.02313594
],
[
-0.02427663,
0.00882042,
0.04896486
],
[
0.03628494,
0.04364764,
-0.02318336
],
[
0.0198914,
0.01674677,
0.04900052
],
[
0.01943566,
-0.05321157,
-0.02316609
],
[
0.00445834,
-0.02552212,
0.04891231
],
[
0.05562366,
-0.00927639,
0.02313594
],
[
0.02427663,
-0.00882042,
-0.04896486
],
[
-0.03628494,
-0.04364764,
0.02318336
],
[
-0.0198914,
-0.01674677,
-0.04900052
],
[
-0.01943566,
0.05321157,
0.02316609
],
[
-0.00445834,
0.02552212,
-0.04891231
],
[
0,
0,
0
]
] | 0 | 1.59322 | pbe | true | 1401796931f2b45ce8cd5411d0fa5341_147_Sr20P12Br3O48F1 |
[
"Br",
"F",
"Sb",
"Sn",
"Tc"
] | 5 | ABCDE | BrFSbSnTc | Tc1 Sn1 Sb1 Br1 F1 | 5 | [
1,
1,
1
] | 3 | [
[
3.24205024,
0,
0
],
[
1.61379555,
4.83604291,
0
],
[
0.03510618,
2.24096799,
8.05227853
]
] | agm002061480 | [
[
2.1199218853506,
3.5024226566239998,
1.8248073604686001
],
[
2.1176093450013,
1.3000740544697,
1.7814861019772001
],
[
3.733438524906,
5.8531220784854,
4.077190710880201
],
[
3.7343326516433004,
3.4965531420974,
6.3948780401701
],
[
2.1137029121036,
3.6861406936731003,
4.4631364208231
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}] | [
"Sb",
"F",
"Sn",
"Br",
"Tc"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.2,
0.2
] | [
[
0.3837755,
0.08775257,
-0.03694439
],
[
0.08775207,
0.42976406,
-0.05110451
],
[
-0.03694437,
-0.05110469,
0.30835703
]
] | -24.716368 | [
0,
0,
0,
0,
0
] | [
[
-0.00192782,
0.0008421,
0.00086253
],
[
0.00056922,
0.00326052,
-0.00154838
],
[
-0.00021783,
-0.00043463,
-0.00369858
],
[
0.00111093,
0.00022252,
0.00240073
],
[
0.0004655,
-0.00389051,
0.0019837
]
] | 0.000235 | 2.672739 | pbe | true | cf46e8375fa933a30b77bebe8362ef03_1_Tc1Sn1Sb1Br1F1 |
[
"C",
"Cl",
"H",
"P",
"Pb"
] | 48 | A6B3CDE | CCl3H6PPb | P4 H24 Pb4 C4 Cl12 | 5 | [
1,
1,
1
] | 3 | [
[
4.55035193,
0,
0
],
[
0,
10.09809769,
-0.05371158
],
[
0,
0.01582559,
19.15226891
]
] | agm001234317 | [
[
1.1375879825,
1.8932060723081208,
17.559463753199434
],
[
3.4127639475,
8.687108575722432,
0.45558241245149916
],
[
1.1375879825,
6.482960904022977,
9.98865188430624
],
[
3.4127639475,
3.222761530167826,
8.02223249850183
],
[
3.4127639475,
3.4336125830732986,
18.57681375147825
],
[
1.1375879825,
7.147452236323999,
18.75780089634078
],
[
3.4127639475,
7.978482519872368,
9.021252828953102
],
[
1.1375879825,
1.5943693649559918,
8.916668380461857
],
[
1.1375879825,
0.47274561307442625,
1.3382836834434548
],
[
3.4127639475,
10.094704177820262,
16.9266475004559
],
[
1.1375879825,
5.077618694768619,
7.39888680326108
],
[
3.4127639475,
4.666666229731152,
10.896264856623175
],
[
1.1375879825,
3.1271671022670042,
15.122231924655791
],
[
3.4127639475,
7.331913233417305,
2.9148639452144556
],
[
1.1375879825,
8.031456674343588,
12.38371018851052
],
[
3.4127639475,
2.2402642175060907,
5.467713833148096
],
[
3.4127639475,
0.4605200553953139,
13.53440991528487
],
[
1.1375879825,
8.952729956177151,
6.15508983249852
],
[
3.4127639475,
6.123355656304895,
15.903783918175588
],
[
1.1375879825,
4.609614419577965,
3.9118796215357325
],
[
3.4127639475,
0.4981703467777145,
11.743411971624983
],
[
1.1375879825,
9.594297459734067,
4.480002704874722
],
[
3.4127639475,
5.595789327661307,
14.190292131084378
],
[
1.1375879825,
4.416238886089356,
2.1378376458858965
],
[
4.305286083296032,
10.01931010768838,
13.816648155690324
],
[
3.4127639475,
1.4829508744378221,
13.931457368656256
],
[
2.5202418117039675,
10.01931010768838,
13.816648155690324
],
[
4.520734644861535,
1.2078778541166293,
11.235371874308896
],
[
3.4127639475,
9.335212775366402,
11.054354393751522
],
[
2.3047932501384647,
1.2078778541166293,
11.235371874308896
],
[
2.02955511187113,
8.335357182492041,
6.320149722002426
],
[
1.1375879825,
9.7939601399998,
6.86391830638702
],
[
0.2456208531288699,
8.335357182492041,
6.320149722002426
],
[
2.254477005616181,
0.3345199837996793,
4.3539783036093676
],
[
1.1375879825,
8.563825300549636,
3.527654286390585
],
[
0.020698959383819097,
0.3345199837996793,
4.3539783036093676
],
[
4.302666218172335,
5.730539116072381,
16.409819017515034
],
[
3.4127639475,
7.221613369688582,
15.943060846154715
],
[
2.5228616768276653,
5.730539116072381,
16.409819017515034
],
[
4.523590718753919,
6.145497181519602,
13.514404737708015
],
[
3.4127639475,
4.201384985802485,
14.065553107080687
],
[
2.301937176246081,
6.145497181519602,
13.514404737708015
],
[
2.025938037121973,
4.114730859840996,
4.330599066385059
],
[
1.1375879825,
5.678155873853113,
4.150048618453547
],
[
0.2492379278780269,
4.114730859840996,
4.330599066385059
],
[
2.2542438455832876,
5.0146866786737405,
1.5337402428227778
],
[
1.1375879825,
3.045944908515219,
1.7831507608628716
],
[
0.0209321194167123,
5.0146866786737405,
1.5337402428227778
]
] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}] | [
"Pb",
"Pb",
"Pb",
"Pb",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"C",
"C",
"C",
"C",
"P",
"P",
"P",
"P",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] | 2023-11-16 06:57:59 | [
0.08333333333333333,
0.25,
0.5,
0.08333333333333333,
0.08333333333333333
] | [
[
0.2337738,
0,
0
],
[
0,
0.25378335,
-0.01391554
],
[
0,
-0.01391549,
0.22475952
]
] | -199.614834 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0.00062913,
0.00006231
],
[
0,
0.00065929,
-0.00043425
],
[
0,
-0.00012559,
0.00113161
],
[
0,
-0.00113274,
-0.00216802
],
[
0,
0.00103558,
0.00074364
],
[
0,
0.00019587,
0.00060858
],
[
0,
-0.00109955,
0.00047597
],
[
0,
-0.00033427,
0.00076579
],
[
0,
0.00087605,
0.00004976
],
[
0,
-0.00059377,
0.00046153
],
[
0,
-0.00020824,
-0.00076243
],
[
0,
-0.00068329,
0.00043351
],
[
0,
0.0002497,
-0.00046251
],
[
0,
0.00077037,
-0.00119823
],
[
0,
-0.00021049,
-0.00007633
],
[
0,
0.00082094,
-0.00121055
],
[
0,
-0.00356733,
0.00029495
],
[
0,
-0.00289944,
0.00083592
],
[
0,
-0.00070077,
0.00153357
],
[
0,
0.00458195,
0.0003657
],
[
0,
-0.00132615,
-0.00155847
],
[
0,
0.00012534,
0.0007897
],
[
0,
0.0012776,
-0.00235928
],
[
0,
-0.00206368,
-0.00128145
],
[
0.00153143,
0.0005197,
-0.00183551
],
[
0,
0.00250266,
-0.00042307
],
[
-0.00153143,
0.0005197,
-0.00183551
],
[
-0.00324469,
-0.00289175,
-0.00010615
],
[
0,
0.00383652,
0.00256943
],
[
0.00324469,
-0.00289175,
-0.00010615
],
[
0.00047623,
-0.00015564,
-0.00126516
],
[
0,
-0.00197628,
-0.00279595
],
[
-0.00047623,
-0.00015564,
-0.00126516
],
[
-0.00252306,
-0.00032724,
0.00120691
],
[
0,
0.00288755,
0.00189746
],
[
0.00252306,
-0.00032724,
0.00120691
],
[
-0.00056543,
0.0009663,
-0.00152044
],
[
0,
-0.00065794,
0.00069979
],
[
0.00056543,
0.0009663,
-0.00152044
],
[
-0.00101973,
-0.0010624,
0.00133323
],
[
0,
0.00084339,
0.00080542
],
[
0.00101973,
-0.0010624,
0.00133323
],
[
0.00240507,
0.00014326,
-0.00020568
],
[
0,
-0.00139708,
-0.00085829
],
[
-0.00240507,
0.00014326,
-0.00020568
],
[
-0.00308835,
-0.00114829,
0.00207134
],
[
0,
0.00559678,
0.00170713
],
[
0.00308835,
-0.00114829,
0.00207134
]
] | -0.000023 | 0 | pbe | true | 6a4fd4c42f5d39e92027f78e6dcbee5a_6_P4H24Pb4C4Cl12 |
[
"B",
"C",
"F",
"K",
"N"
] | 64 | A9B4CDE | BC4F9KN | B4 C16 F36 K4 N4 | 5 | [
1,
1,
1
] | 3 | [
[
9.47843649,
0,
0
],
[
0,
9.8908661,
0
],
[
0,
0,
10.67891246
]
] | mp-558972 | [
[
4.820381433173315,
2.20171371746627,
2.669728115
],
[
0.08116318817331569,
2.7437193325337303,
8.009184345
],
[
4.658055056826684,
7.68915238253373,
8.009184345
],
[
9.397273301826685,
7.14714676746627,
2.669728115
],
[
9.27774490976335,
2.8403813822077764,
2.669728115
],
[
4.538526664763349,
2.1050516677922237,
8.009184345
],
[
4.939909825236651,
7.7858144322077765,
2.669728115
],
[
0.2006915802366501,
7.050484717792224,
8.009184345
],
[
8.138505372761173,
6.4645908571225394,
8.009184345
],
[
1.0057023001597176,
6.551127627170016,
9.357725846789643
],
[
3.733515944840282,
1.6056945771700148,
6.660642843210356
],
[
4.8492791007752984,
5.1101879760702085,
2.669728115
],
[
1.3399311172388273,
3.4262752428774608,
2.669728115
],
[
8.472734189840283,
3.339738472829985,
1.3211866132103565
],
[
4.629157389224702,
4.780678123929792,
8.009184345
],
[
5.744920545159717,
8.285171522829986,
4.018269616789643
],
[
9.368375634224702,
0.164754926070208,
2.669728115
],
[
6.0791493622388275,
1.5191578071225391,
8.009184345
],
[
3.3992871277611725,
8.37170829287746,
2.669728115
],
[
0.11006085577529791,
9.726111173929793,
8.009184345
],
[
3.733515944840282,
1.6056945771700148,
9.357725846789643
],
[
1.0057023001597176,
6.551127627170016,
6.660642843210356
],
[
5.744920545159717,
8.285171522829986,
1.3211866132103565
],
[
8.472734189840283,
3.339738472829985,
4.018269616789643
],
[
4.591568658851944,
3.606378716052988,
8.009184345
],
[
4.886867831148056,
6.2844873839470115,
2.669728115
],
[
9.330786903851944,
1.339054333947012,
2.669728115
],
[
0.1476495861480558,
8.551811766052989,
8.009184345
],
[
7.402285922214118,
6.865099522119297,
9.100942106035102
],
[
3.595570666323783,
0.237491069557015,
9.458229577093936
],
[
1.409122187065989,
4.812582991799901,
2.669728115
],
[
6.815368812785882,
1.9196664721192969,
6.917426583964897
],
[
5.882865823676217,
9.653375030442986,
1.2206828829060634
],
[
0.3928210044387885,
6.949540417640184,
5.490260521297257
],
[
8.06931430293401,
5.078283108200099,
8.009184345
],
[
7.402285922214118,
6.865099522119297,
6.917426583964897
],
[
7.028178479290632,
7.780634585631206,
4.098731698134631
],
[
1.1436475786762166,
5.182924119557015,
9.458229577093936
],
[
2.4502580107093683,
2.110231514368794,
6.5801807618653685
],
[
4.3463972405612115,
2.004107367640183,
5.490260521297257
],
[
3.3300960579340106,
9.7580160417999,
2.669728115
],
[
2.2889602342906317,
7.0556645643687945,
9.438187928134631
],
[
5.132039249438789,
7.886758732359817,
5.188651938702742
],
[
7.189476255709368,
2.835201535631206,
4.098731698134631
],
[
8.334788911323784,
4.707941980442985,
1.2206828829060634
],
[
6.148340432065989,
0.132850058200099,
8.009184345
],
[
5.132039249438789,
7.886758732359817,
0.1508042912972574
],
[
7.189476255709368,
2.835201535631206,
1.2407245318653684
],
[
7.028178479290632,
7.780634585631206,
1.2407245318653684
],
[
2.6630676772141184,
7.971199627880703,
1.5779703539648966
],
[
5.882865823676217,
9.653375030442986,
4.118773347093936
],
[
2.2889602342906317,
7.0556645643687945,
6.5801807618653685
],
[
3.595570666323783,
0.237491069557015,
6.5601391129060636
],
[
4.3463972405612115,
2.004107367640183,
10.528108168702742
],
[
2.4502580107093683,
2.110231514368794,
9.438187928134631
],
[
2.6630676772141184,
7.971199627880703,
3.761485876035103
],
[
1.1436475786762166,
5.182924119557015,
6.5601391129060636
],
[
8.334788911323784,
4.707941980442985,
4.118773347093936
],
[
0.3928210044387885,
6.949540417640184,
10.528108168702742
],
[
9.085615485561211,
2.941325682359817,
5.188651938702742
],
[
9.085615485561211,
2.941325682359817,
0.1508042912972574
],
[
6.815368812785882,
1.9196664721192969,
9.100942106035102
],
[
2.0761505677858816,
3.025766577880703,
3.761485876035103
],
[
2.0761505677858816,
3.025766577880703,
1.5779703539648966
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"K",
"K",
"K",
"K",
"B",
"B",
"B",
"B",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"N",
"N",
"N",
"N",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F"
] | 2014-03-07 12:10:11 | [
0.0625,
0.25,
0.5625,
0.0625,
0.0625
] | [] | -368.486441 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [] | 0 | -2.89006 | pbe | true | 3f8e7e974db2abf55b7c45cec76e8a34_62_K4B4C16N4F36 |
[
"B",
"C",
"Gd",
"H",
"O"
] | 56 | A7B4CDE | BCGdH4O7 | B1 C1 Gd1 H4 O7 | 5 | [
1,
1,
1
] | 3 | [
[
6.01156843,
0,
0
],
[
0,
8.451161196,
0
],
[
0,
0,
9.610566237
]
] | oqmd-9872890 | [
[
2.8121199999999997,
2.11279,
0
],
[
3.19945,
6.338370000000001,
0
],
[
2.8121199999999997,
2.11279,
4.80528
],
[
3.19945,
6.338370000000001,
4.80528
],
[
5.44784,
0.42429,
2.40264
],
[
0.56373,
4.64987,
2.40264
],
[
5.44784,
3.80129,
7.20792
],
[
0.56373,
8.02687,
7.20792
],
[
5.946869999999999,
2.11279,
0
],
[
0.0647,
6.338370000000001,
0
],
[
5.946869999999999,
2.11279,
4.80528
],
[
0.0647,
6.338370000000001,
4.80528
],
[
2.1349399999999994,
0.38903,
0.8854500000000001
],
[
3.87663,
4.61461,
0.8854500000000001
],
[
3.92863,
2.6026100000000003,
1.58683
],
[
2.0829399999999993,
6.82819,
1.58683
],
[
3.92863,
2.6026100000000003,
3.2184499999999994
],
[
2.0829399999999993,
6.82819,
3.2184499999999994
],
[
2.1349399999999994,
0.38903,
3.91983
],
[
3.87663,
4.61461,
3.91983
],
[
2.1349399999999994,
3.83655,
5.69073
],
[
3.87663,
8.062130000000002,
5.69073
],
[
3.92863,
1.62297,
6.39211
],
[
2.0829399999999993,
5.848550000000001,
6.39211
],
[
3.92863,
1.62297,
8.02374
],
[
2.0829399999999993,
5.848550000000001,
8.02374
],
[
2.1349399999999994,
3.83655,
8.725119999999999
],
[
3.87663,
8.062130000000002,
8.725119999999999
],
[
3.725039999999999,
3.04245,
0.73728
],
[
2.28653,
7.268030000000001,
0.73728
],
[
1.96834,
1.37714,
0.91271
],
[
4.04323,
5.60272,
0.91271
],
[
0.4765299999999999,
4.08961,
1.25589
],
[
5.53504,
8.31519,
1.25589
],
[
5.30426,
1.73847,
2.40264
],
[
0.7073099999999999,
5.96405,
2.40264
],
[
0.4765299999999999,
4.08961,
3.54939
],
[
5.53504,
8.31519,
3.54939
],
[
1.96834,
1.37714,
3.89257
],
[
4.04323,
5.60272,
3.89257
],
[
3.725039999999999,
3.04245,
4.068
],
[
2.28653,
7.268030000000001,
4.068
],
[
3.725039999999999,
1.18313,
5.54256
],
[
2.28653,
5.40871,
5.54256
],
[
1.96834,
2.84844,
5.71799
],
[
4.04323,
7.07402,
5.71799
],
[
0.4765299999999999,
0.13597,
6.06117
],
[
5.53504,
4.36155,
6.06117
],
[
5.30426,
2.48711,
7.20792
],
[
0.7073099999999999,
6.71269,
7.20792
],
[
0.4765299999999999,
0.13597,
8.35468
],
[
5.53504,
4.36155,
8.35468
],
[
1.96834,
2.84844,
8.69786
],
[
4.04323,
7.07402,
8.69786
],
[
3.725039999999999,
1.18313,
8.87329
],
[
2.28653,
5.40871,
8.87329
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}] | [
"B",
"B",
"B",
"B",
"C",
"C",
"C",
"C",
"Gd",
"Gd",
"Gd",
"Gd",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2024-11-01 00:00:00 | [
0.07142857142857142,
0.07142857142857142,
0.07142857142857142,
0.2857142857142857,
0.5
] | [
[
55.1837609,
0,
0
],
[
0,
51.08442384,
0
],
[
0,
0,
60.84236702
]
] | -376.952 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.025085,
0,
0
],
[
0.025085,
0,
0
],
[
-0.025085,
0,
0
],
[
0.025085,
0,
0
],
[
0.009914,
-0.027484,
0
],
[
-0.009914,
-0.027484,
0
],
[
0.009914,
0.027484,
0
],
[
-0.009914,
0.027484,
0
],
[
0.0112,
0,
0
],
[
-0.0112,
0,
0
],
[
0.0112,
0,
0
],
[
-0.0112,
0,
0
],
[
0.016473,
0.059225,
0.011611
],
[
-0.016473,
0.059225,
0.011611
],
[
-0.001687,
0.015822,
-0.027242
],
[
0.001687,
0.015822,
-0.027242
],
[
-0.001687,
0.015822,
0.027242
],
[
0.001687,
0.015822,
0.027242
],
[
0.016473,
0.059225,
-0.011611
],
[
-0.016473,
0.059225,
-0.011611
],
[
0.016473,
-0.059225,
0.011611
],
[
-0.016473,
-0.059225,
0.011611
],
[
-0.001687,
-0.015822,
-0.027242
],
[
0.001687,
-0.015822,
-0.027242
],
[
-0.001687,
-0.015822,
0.027242
],
[
0.001687,
-0.015822,
0.027242
],
[
0.016473,
-0.059225,
-0.011611
],
[
-0.016473,
-0.059225,
-0.011611
],
[
0.050877,
0.021809,
0.050581
],
[
-0.050877,
0.021809,
0.050581
],
[
0.001703,
-0.105526,
0.009228
],
[
-0.001703,
-0.105526,
0.009228
],
[
-0.007813,
0.008317,
0.020022
],
[
0.007813,
0.008317,
0.020022
],
[
0.013166,
0.014987,
0
],
[
-0.013166,
0.014987,
0
],
[
-0.007813,
0.008317,
-0.020022
],
[
0.007813,
0.008317,
-0.020022
],
[
0.001703,
-0.105526,
-0.009228
],
[
-0.001703,
-0.105526,
-0.009228
],
[
0.050877,
0.021809,
-0.050581
],
[
-0.050877,
0.021809,
-0.050581
],
[
0.050877,
-0.021809,
0.050581
],
[
-0.050877,
-0.021809,
0.050581
],
[
0.001703,
0.105526,
0.009228
],
[
-0.001703,
0.105526,
0.009228
],
[
-0.007813,
-0.008317,
0.020022
],
[
0.007813,
-0.008317,
0.020022
],
[
0.013166,
-0.014987,
0
],
[
-0.013166,
-0.014987,
0
],
[
-0.007813,
-0.008317,
-0.020022
],
[
0.007813,
-0.008317,
-0.020022
],
[
0.001703,
0.105526,
-0.009228
],
[
-0.001703,
0.105526,
-0.009228
],
[
0.050877,
-0.021809,
-0.050581
],
[
-0.050877,
-0.021809,
-0.050581
]
] | 0.007789 | null | pbe | true | 6fbb6464e532f11db35bdecbb8760872_57_Gd4B4H16C4O28 |
[
"B",
"C",
"H",
"Li",
"N"
] | 104 | A34B12C4DE | BC12H34LiN4 | B2 C24 H68 Li2 N8 | 5 | [
1,
1,
1
] | 3 | [
[
-5.38801626,
-9.33241226,
0
],
[
-5.38810251,
9.33246205,
0
],
[
0,
0,
-10.90388103
]
] | mp-1195276 | [
[
-5.387799045721431,
-3.110650646499641,
-10.038547395877046
],
[
-5.388319724278569,
3.1107004364996413,
-4.586606880877046
],
[
-5.387840695301021,
-3.1106764971581216,
-7.2761220838906375
],
[
-5.388278074698979,
3.1107262871581223,
-1.8241815688906362
],
[
-6.643707872253023,
-2.299644389397441,
-2.9557035817270183
],
[
-4.057713777066921,
-2.428836119475054,
-2.955731059507214
],
[
-5.46260378787474,
-4.603812155003949,
-2.955695621893867
],
[
-4.132410897746977,
2.299694179397442,
-8.407644096727019
],
[
-6.718404992933079,
2.4288859094750546,
-8.407671574507214
],
[
-5.313514982125259,
4.603861945003949,
-8.407636136893867
],
[
-5.829991902824079,
-1.1176740787775392,
-1.9272686047692213
],
[
-3.4409349077698046,
-3.7245203870938832,
-1.9273167999233736
],
[
-6.893055037320694,
-4.490072160706761,
-1.9272679505363592
],
[
-4.946126867175921,
1.117723868777539,
-7.379209119769222
],
[
-7.3351838622301955,
3.7245701770938844,
-7.3792573149233744
],
[
-3.8830637326793065,
4.49012195070676,
-7.379208465536359
],
[
-8.236099082574583,
-1.1939127061248582,
-1.4533965119700203
],
[
-2.303881150190753,
-1.6026738919929573,
-1.4533579122311742
],
[
-5.624055603299005,
-6.535724450611777,
-1.4533966210088305
],
[
-2.540019687425416,
1.1939624961248578,
-6.90533702697002
],
[
-8.472237619809247,
1.6027236819929591,
-6.905298427231174
],
[
-5.152063166700995,
6.535774240611778,
-6.905337136008831
],
[
-8.168491551997622,
-2.9298139894611337,
-1.101877522441311
],
[
-3.841046345765619,
-0.7933045513914414,
-1.1018900619044956
],
[
-4.154506774439041,
-5.609252982028954,
-1.1019059815707994
],
[
-2.6076272180023783,
2.9298637794611335,
-6.553818037441312
],
[
-6.935072424234381,
0.7933543413914412,
-6.553830576904496
],
[
-6.621611995560959,
5.609302772028954,
-6.5538464965708005
],
[
-6.025623814141767,
-0.07083111472756443,
-0.0402334673409249
],
[
-2.436645124149803,
-4.078572122091677,
-0.0402318317587704
],
[
-7.701808817132672,
-5.182852003742481,
-0.040230959448288
],
[
-4.750494955858233,
0.07088090472756381,
-5.492173982340925
],
[
-8.339473645850198,
4.078621912091678,
-5.492172346758771
],
[
-3.0743099528673263,
5.182901793742481,
-5.492171474448288
],
[
-6.605372010061194,
-0.22012083308879848,
-9.265535068775327
],
[
-2.276037120393579,
-3.5018835893508506,
-9.265531797611018
],
[
-7.2827112982462765,
-5.610284041401176,
-9.265515986983523
],
[
-4.170746759938807,
0.2201706230888001,
-3.813594553775326
],
[
-8.500081649606422,
3.5019333793508496,
-3.813591282611017
],
[
-3.4934074717537245,
5.610333831401177,
-3.8135754719835235
],
[
-7.714410506867265,
0.34153648991475816,
-10.563057330257188
],
[
-6.623216789371805,
6.510196068148561,
-10.563071614341338
],
[
-1.8265970552760624,
2.4808488086076745,
-10.563047952919502
],
[
-3.0617082631327355,
-0.3414866999147579,
-5.111116815257188
],
[
-4.152901980628196,
-6.510146278148563,
-5.111131099341336
],
[
-8.949521714723938,
-2.4807990186076747,
-5.111107437919502
],
[
-8.170519887739866,
-1.9502041970662507,
-8.646460353852028
],
[
-2.9917215955771517,
-1.281365448307829,
-8.646451521708393
],
[
-5.00184478476323,
-6.100788998551986,
-8.646478018139296
],
[
-2.605598882260135,
1.9502539870662512,
-3.194519838852027
],
[
-7.784397174422848,
1.2814152383078286,
-3.1945110067083933
],
[
-5.77427398523677,
6.100838788551986,
-3.194537503139296
],
[
-8.826831962325473,
-3.035355212422332,
-9.907104599302327
],
[
-3.6033209320099306,
-0.17037517543009395,
-9.907090533295797
],
[
-3.7338880599579833,
-6.126673145305722,
-9.907093804460105
],
[
-1.9492868076745267,
3.0354050024223325,
-4.455164084302325
],
[
-7.172797837990069,
0.17042496543009378,
-4.455150018295797
],
[
-7.042230710042016,
6.126722935305722,
-4.455153289460106
],
[
-9.27105476030228,
-1.3011705706254588,
-9.91640680924783
],
[
-1.8793619570123057,
-0.6528019216010721,
-9.916407899635931
],
[
-5.013720252253968,
-7.3784187216709425,
-9.916404083277572
],
[
-1.505064009697721,
1.3012203606254604,
-4.464466294247829
],
[
-8.896756812987695,
0.6528517116010732,
-4.464467384635932
],
[
-5.762398517746032,
7.378468511670944,
-4.464463568277571
],
[
-4.252128684326067,
-3.3998398438958697,
-7.682173236110151
],
[
-6.206200816532631,
-3.9497943232095105,
-7.681682561463801
],
[
-5.705432137503947,
-1.9825382961993672,
-7.682058636320526
],
[
-6.523990085673933,
3.3998896338958704,
-2.2302327211101507
],
[
-4.569917953467369,
3.9498441132095095,
-2.2297420464638007
],
[
-5.070686632496053,
1.9825880861993679,
-2.2301181213205252
],
[
-5.387561864034716,
-3.110501888547268,
-6.045277600101277
],
[
-5.3885569059652845,
3.1105516785472673,
-0.5933370851012767
],
[
-6.341643015339814,
-2.092033215084161,
-1.9134525151937287
],
[
-4.028914150239273,
-2.79427144040313,
-1.9134510976891947
],
[
-5.7934574414872895,
-4.446015912426285,
-1.9134116256398663
],
[
-4.434475754660185,
2.0920830050841603,
-7.3653930301937285
],
[
-6.747204619760727,
2.7943212304031304,
-7.365391612689195
],
[
-4.9826613285127115,
4.446065702426286,
-7.3653521406398665
],
[
-7.585660808525818,
-1.996036445081324,
-1.0421713591629607
],
[
-3.323825063257875,
-1.7649093064572494,
-1.0421838986261451
],
[
-5.254516827752949,
-5.571357178123799,
-1.0421997092536388
],
[
-3.190457961474182,
1.9960862350813238,
-6.494111874162962
],
[
-7.452293706742125,
1.7649590964572495,
-6.494124413626146
],
[
-5.521601942247052,
5.571406968123799,
-6.4941402242536395
],
[
-6.881677556596655,
-0.35091403646813646,
-10.3176883858272
],
[
-2.2511485495724344,
-3.1972153744761096,
-10.31771717207312
],
[
-7.031275571914524,
-5.784196009434348,
-10.31772077035386
],
[
-3.8944412134033453,
0.35096382646813673,
-4.8657478708272
],
[
-8.524970220427566,
3.19726516447611,
-4.86577665707312
],
[
-3.7448431980854764,
5.784245799434348,
-4.86578025535386
],
[
-8.453056352996605,
-2.0215706516393848,
-9.705030168734815
],
[
-2.9122737464242228,
-1.000995978841352,
-9.705080762742796
],
[
-4.7987830553185455,
-6.3097394716999196,
-9.705070295017006
],
[
-2.3230624170033964,
2.021620441639385,
-4.253089653734816
],
[
-7.863845023575777,
1.0010457688413519,
-4.253140247742794
],
[
-5.9773357146814545,
6.309789261699921,
-4.253129780017006
],
[
-5.387981053786994,
-3.110776260262794,
-1.4406917459491055
],
[
-5.388137716213007,
3.1108260502627947,
-6.892632260949106
],
[
-7.275639958952231,
-1.7500201821753754,
-10.531788597743887
],
[
-3.2657796837797486,
-2.1564511355605545,
-10.531803972216139
],
[
-5.6226122598433035,
-5.425884246737065,
-10.531760138614398
],
[
-3.500478811047769,
1.750069972175376,
-5.079848082743887
],
[
-7.5103390862202515,
2.156500925560554,
-5.07986345721614
],
[
-5.153506510156697,
5.425934036737066,
-5.079819623614399
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"Li",
"Li",
"B",
"B",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N"
] | 2019-01-12 00:41:01 | [
0.019230769230769232,
0.23076923076923078,
0.6538461538461539,
0.019230769230769232,
0.07692307692307693
] | [
[
-2.06118782,
-0.00560843,
0
],
[
-0.00560837,
-2.06255941,
0
],
[
0,
0,
0.14399992
]
] | -550.455097 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00035382,
-0.00016544,
0.08399928
],
[
0.00035382,
0.00016544,
0.08399928
],
[
-0.00014511,
4.8e-7,
-0.07220378
],
[
0.00014511,
-4.8e-7,
-0.07220378
],
[
-0.0381887,
0.06066036,
-0.12296844
],
[
0.07182839,
0.0023329,
-0.12195492
],
[
-0.03396299,
-0.0632793,
-0.12205278
],
[
0.0381887,
-0.06066036,
-0.12296844
],
[
-0.07182839,
-0.0023329,
-0.12195492
],
[
0.03396299,
0.0632793,
-0.12205278
],
[
-0.02221541,
-0.02224089,
0.00889767
],
[
-0.0075223,
0.02947888,
0.00904087
],
[
0.0290215,
-0.00829539,
0.00923654
],
[
0.02221541,
0.02224089,
0.00889767
],
[
0.0075223,
-0.02947888,
0.00904087
],
[
-0.0290215,
0.00829539,
0.00923654
],
[
-0.04866708,
-0.02478011,
-0.01161659
],
[
0.00175759,
0.05442776,
-0.01135258
],
[
0.04632692,
-0.02902367,
-0.01132193
],
[
0.04866708,
0.02478011,
-0.01161659
],
[
-0.00175759,
-0.05442776,
-0.01135258
],
[
-0.04632692,
0.02902367,
-0.01132193
],
[
0.04015755,
0.01336282,
0.00070981
],
[
-0.00916919,
-0.04043623,
0.00068747
],
[
-0.02948054,
0.02809541,
0.00057667
],
[
-0.04015755,
-0.01336282,
0.00070981
],
[
0.00916919,
0.04043623,
0.00068747
],
[
0.02948054,
-0.02809541,
0.00057667
],
[
0.00740875,
-0.00380551,
0.02149484
],
[
-0.00722645,
-0.00575408,
0.02059666
],
[
-0.0010535,
0.0089814,
0.02071801
],
[
-0.00740875,
0.00380551,
0.02149484
],
[
0.00722645,
0.00575408,
0.02059666
],
[
0.0010535,
-0.0089814,
0.02071801
],
[
0.03979159,
0.02473211,
0.06513106
],
[
0.00154383,
-0.04665973,
0.06430624
],
[
-0.04098731,
0.02181215,
0.06349442
],
[
-0.03979159,
-0.02473211,
0.06513106
],
[
-0.00154383,
0.04665973,
0.06430624
],
[
0.04098731,
-0.02181215,
0.06349442
],
[
0.02715505,
0.01425545,
0.01557867
],
[
-0.0008659,
-0.03073503,
0.01547971
],
[
-0.02601485,
0.01561172,
0.01529227
],
[
-0.02715505,
-0.01425545,
0.01557867
],
[
0.0008659,
0.03073503,
0.01547971
],
[
0.02601485,
-0.01561172,
0.01529227
],
[
-0.02304889,
-0.0061848,
0.02858016
],
[
0.00621907,
0.02343794,
0.0269649
],
[
0.01698567,
-0.01676855,
0.02841832
],
[
0.02304889,
0.0061848,
0.02858016
],
[
-0.00621907,
-0.02343794,
0.0269649
],
[
-0.01698567,
0.01676855,
0.02841832
],
[
0.0175606,
0.01267007,
0.0531199
],
[
0.00195431,
-0.02159018,
0.05271968
],
[
-0.02021019,
0.00916474,
0.05291957
],
[
-0.0175606,
-0.01267007,
0.0531199
],
[
-0.00195431,
0.02159018,
0.05271968
],
[
0.02021019,
-0.00916474,
0.05291957
],
[
-0.04174091,
-0.00910268,
0.0291795
],
[
0.01267418,
0.04065112,
0.02901552
],
[
0.0291371,
-0.02994097,
0.02934296
],
[
0.04174091,
0.00910268,
0.0291795
],
[
-0.01267418,
-0.04065112,
0.02901552
],
[
-0.0291371,
0.02994097,
0.02934296
],
[
0.00435128,
-0.01441092,
-0.08346805
],
[
-0.0147001,
0.00328948,
-0.08346379
],
[
0.01021594,
0.01087939,
-0.08342099
],
[
-0.00435128,
0.01441092,
-0.08346805
],
[
0.0147001,
-0.00328948,
-0.08346379
],
[
-0.01021594,
-0.01087939,
-0.08342099
],
[
-0.00000526,
0.00000398,
-0.01429147
],
[
0.00000526,
-0.00000398,
-0.01429147
],
[
0.08360766,
0.14677618,
0.06475567
],
[
0.0845077,
-0.14491401,
0.06326531
],
[
-0.16677301,
-0.00078612,
0.06325996
],
[
-0.08360766,
-0.14677618,
0.06475567
],
[
-0.0845077,
0.14491401,
0.06326531
],
[
0.16677301,
0.00078612,
0.06325996
],
[
-0.09415825,
-0.04225497,
-0.05098963
],
[
0.01307668,
0.10150946,
-0.05102098
],
[
0.08004119,
-0.0613378,
-0.04961419
],
[
0.09415825,
0.04225497,
-0.05098963
],
[
-0.01307668,
-0.10150946,
-0.05102098
],
[
-0.08004119,
0.0613378,
-0.04961419
],
[
0.04672009,
-0.01180399,
-0.0674216
],
[
-0.03331964,
-0.03333964,
-0.06557743
],
[
-0.01244178,
0.04687968,
-0.06439492
],
[
-0.04672009,
0.01180399,
-0.0674216
],
[
0.03331964,
0.03333964,
-0.06557743
],
[
0.01244178,
-0.04687968,
-0.06439492
],
[
-0.00984889,
-0.12825955,
0.06227455
],
[
-0.1042724,
0.07203185,
0.06524627
],
[
0.11611935,
0.05166886,
0.06411478
],
[
0.00984889,
0.12825955,
0.06227455
],
[
0.1042724,
-0.07203185,
0.06524627
],
[
-0.11611935,
-0.05166886,
0.06411478
],
[
-0.00060954,
0.00032611,
-0.11642422
],
[
0.00060954,
-0.00032611,
-0.11642422
],
[
0.03896998,
0.05478818,
0.02613684
],
[
0.02688977,
-0.06072848,
0.02559191
],
[
-0.06723691,
0.00780402,
0.02341231
],
[
-0.03896998,
-0.05478818,
0.02613684
],
[
-0.02688977,
0.06072848,
0.02559191
],
[
0.06723691,
-0.00780402,
0.02341231
]
] | 0 | -2.128532 | pbe | true | 13131fd9334bb83e7d806d2b5870e94f_173_Li2B2H68C24N8 |
[
"C",
"H",
"N",
"Nb",
"O"
] | 136 | A14B14C4DE | C4H14NNbO14 | C16 H56 N4 Nb4 O56 | 5 | [
1,
1,
1
] | 3 | [
[
12.43818933,
0,
-0.0077834
],
[
0,
16.48530382,
0
],
[
-0.30940397,
0,
6.63635542
]
] | mp-758842 | [
[
2.436982540475395,
1.8142963763255513,
1.3976010347382544
],
[
3.6274101395246046,
10.056948286325552,
1.9166849752617456
],
[
8.501375220475394,
6.4283555336744485,
4.711887044738255
],
[
9.691802819524606,
14.671007443674446,
5.230970985261745
],
[
0.2032785338432705,
13.905262608439875,
2.5921502441118345
],
[
0.41078492733224387,
1.4111200815379192,
4.555270000975949
],
[
0.6650278549441501,
8.460138072265227,
5.155615195237525
],
[
0.8601590975053403,
6.45062421178058,
1.8493308652954477
],
[
0.9869815032604677,
9.745069912035612,
6.030771249986181
],
[
1.4737649284493581,
5.227045397531012,
4.578752887636636
],
[
1.5061536632237602,
15.711390187016539,
2.002914776649056
],
[
1.7247896403771599,
5.2796524748162055,
1.293829562528692
],
[
1.915433150276778,
0.1082100288335946,
5.716209418293141
],
[
2.3224950226237366,
3.839070187997258,
4.076824253061716
],
[
2.4473738434072656,
4.366780589167125,
5.6734508353218045
],
[
2.6008685095763844,
13.526724259623384,
5.515949538094553
],
[
2.5874266573695457,
9.320942609476182,
4.5699995624766165
],
[
2.9016070262423987,
7.345497607572023,
1.4537170001121384
],
[
3.167562052630454,
1.078290699476182,
5.380641867523384
],
[
3.1541202004236153,
5.2840723496233855,
4.434691891905447
],
[
3.1627856537576013,
15.58814951757202,
1.8605690098878616
],
[
3.3076148665927345,
12.609432499167125,
4.277190594678196
],
[
3.4324936873762635,
12.081722097997257,
5.873817176938284
],
[
3.839555559723222,
8.350861938833594,
4.2344320117068595
],
[
4.281223781550642,
13.469697307531012,
5.371888542363364
],
[
4.3396030396228396,
13.522304384816204,
2.0204564474713083
],
[
4.558239016776239,
7.4687382770165405,
1.3113712333509444
],
[
4.768007206739533,
1.5024180020356142,
3.9198701800138194
],
[
5.08996085505585,
0.21748616226522857,
4.795026234762475
],
[
5.20423358249466,
14.693276121780581,
1.4649551447045523
],
[
5.344203782667756,
9.65377199153792,
5.395371429024051
],
[
5.86111414615673,
5.662610698439875,
0.7221357658881654
],
[
6.26767121384327,
10.822693121560123,
5.906436254111835
],
[
6.784581577332244,
6.83153182846208,
1.2332005909759491
],
[
6.92455177750534,
1.7920276982194192,
5.163616875295447
],
[
7.038824504944151,
16.26781765773477,
1.8335457852375252
],
[
7.360778153260467,
14.982885817964386,
2.708701839986181
],
[
7.570546343223761,
9.016565542983459,
5.317200786649056
],
[
7.78918232037716,
2.962999435183794,
4.608115572528692
],
[
7.8475615784493575,
3.015606512468987,
1.2566834776366365
],
[
8.289229800276779,
8.134441881166405,
2.394140008293141
],
[
8.696291672623737,
4.40358172200274,
0.7547548430617154
],
[
8.821170493407266,
3.8758713208328737,
2.351381425321805
],
[
8.965999706242398,
0.8971543024279771,
4.768003010112138
],
[
8.974665159576384,
11.201231470376614,
2.193880128094552
],
[
8.961223307369545,
15.407013120523816,
1.247930152476616
],
[
9.227178333757601,
9.139806212427978,
5.174855019887862
],
[
9.541358702630454,
7.1643612105238175,
2.0585724575233844
],
[
9.527916850423615,
2.958579560376614,
1.1126224819054478
],
[
9.681411516592735,
12.118523230832873,
0.9551211846781954
],
[
9.806290337376264,
12.64623363200274,
2.5517477669382846
],
[
10.213352209723222,
16.377093791166402,
0.9123626017068592
],
[
10.403995719622841,
11.205651345183794,
5.334742457471308
],
[
10.62263169677624,
0.7739136329834594,
4.625657243350945
],
[
10.655020431550643,
11.258258422468986,
2.0498191323633637
],
[
11.141803856739532,
6.740233907964385,
0.5978007700138188
],
[
11.26862626249466,
10.034679608219417,
4.779241154704553
],
[
11.463757505055849,
8.025165747734771,
1.472956824762475
],
[
11.718000432667756,
15.074183738462079,
2.0733020190240508
],
[
11.92550682615673,
2.5800412115601246,
4.036421775888165
],
[
-0.2636090572741935,
13.163516748800381,
6.11859040760157
],
[
0.2176571178534334,
14.570938846985397,
5.7100342985697585
],
[
0.6012845323536515,
10.048098315822823,
2.0859724198545235
],
[
1.0242021183578682,
11.379194776145544,
2.7353657155183626
],
[
5.040190561642132,
3.136542866145545,
0.5789202944816378
],
[
5.463108147646348,
1.8054464058228226,
1.2283135901454767
],
[
5.5373315921465665,
6.328286936985398,
4.240607131430242
],
[
6.018597767274193,
4.920864838800381,
3.832051022398431
],
[
6.110187592725807,
11.564438981199617,
2.7965209976015695
],
[
6.591453767853434,
10.1570168830146,
2.3879648885697584
],
[
6.665677212353652,
14.679857414177174,
5.4002584298545235
],
[
7.088594798357868,
13.348760953854454,
6.049651725518362
],
[
11.104583241642132,
5.106109043854454,
3.8932063044816383
],
[
11.52750082764635,
6.437205504177177,
4.5425996001454765
],
[
11.911128242146567,
1.9143649730146008,
0.9185377214302417
],
[
12.392394417274195,
3.321787071199618,
0.5099816123984308
],
[
2.3459236827125594,
4.6795709304643855,
4.696471818634795
],
[
3.4090650272874403,
12.922222840464386,
5.254169611365205
],
[
8.71972033271256,
3.563080979535614,
1.3744024086347955
],
[
9.78286167728744,
11.805732889535612,
1.9321002013652049
],
[
0.2056622688315571,
14.766715677503106,
2.111350998977479
],
[
0.19147347971613618,
12.196569439854862,
3.147471783917545
],
[
0.2849456567084854,
6.750156412333643,
4.689409368750551
],
[
0.4380601294737748,
1.1066721282387706,
1.2254529667866365
],
[
0.5086464224444998,
12.262858000486348,
6.444345515797207
],
[
0.9496732592020544,
9.411043532063507,
5.112871670123762
],
[
1.266557091689164,
3.421878747314015,
0.5726357838137448
],
[
1.4225220988517069,
14.879073243924774,
5.670094130988176
],
[
1.603720387593911,
9.325667956963146,
1.6949115265552306
],
[
1.7857993781275896,
6.173582911229143,
1.6931607783455493
],
[
2.271970998387161,
1.0296956505816626,
5.837246836375167
],
[
2.319644855947773,
11.52549228607183,
2.7789260415898327
],
[
2.337870051059513,
2.446454200585136,
3.0372557706480627
],
[
2.3810675709846207,
16.223674959695956,
1.9539450704213712
],
[
3.483017711612839,
9.272347560581663,
4.113394593624833
],
[
3.6833251090153794,
7.981023049695957,
1.3603409395786288
],
[
3.726522628940487,
10.689106110585136,
0.277030239351937
],
[
3.744747824052227,
3.2828403760718294,
0.535359968410167
],
[
4.2785933018724105,
14.416234821229143,
1.6211252316544507
],
[
4.332466611148293,
6.636421333924776,
4.2805472990118245
],
[
4.460672292406089,
1.083016046963147,
1.6193744834447696
],
[
4.797835588310836,
11.664530657314014,
2.741650226186255
],
[
4.805315450797946,
1.1683916220635069,
4.837769759876238
],
[
5.246342287555501,
4.020206090486349,
3.506295914202793
],
[
5.470043053291515,
14.992808322333643,
5.261232061249449
],
[
5.626332550526226,
9.34932403823877,
2.0888330432133637
],
[
5.872919200283864,
3.9539175298548614,
0.166814226082455
],
[
5.858730411168443,
6.524063767503107,
1.202935011022521
],
[
6.270054948831557,
9.961240052496892,
5.425637008977479
],
[
6.255866159716136,
12.531386290145136,
6.4617577939175455
],
[
6.502452809473775,
7.135979781761229,
4.539738976786636
],
[
6.6587423067084845,
1.492495497666356,
1.3673399587505517
],
[
6.8824430724445,
12.46509772951365,
3.1222761057972073
],
[
7.323469909202054,
15.31691219793649,
1.790802260123762
],
[
7.3309497716891645,
4.820773162685985,
3.8869217938137446
],
[
7.668113067593911,
15.402287773036852,
5.009197536555231
],
[
7.796318748851708,
9.848882486075224,
2.3480247209881755
],
[
7.850192058127589,
2.069068998770856,
5.00744678834555
],
[
8.384037535947774,
13.202463443928169,
6.093212051589833
],
[
8.402262731059512,
5.796197709414862,
6.351541780648063
],
[
8.44546025098462,
8.504280770304042,
5.268231080421372
],
[
8.645767648387162,
7.212956259418337,
2.5151774263751667
],
[
9.747717789015379,
0.2616288603040426,
4.674626949578629
],
[
9.790915308940487,
14.038849619414862,
3.5913162493519373
],
[
9.809140504052225,
4.959811533928169,
3.849645978410167
],
[
9.856814361612837,
15.455608169418335,
0.7913251836248334
],
[
10.342985981872411,
10.311720908770855,
4.93541124165445
],
[
10.525064972406089,
7.159635863036852,
4.933660493444769
],
[
10.706263261148292,
1.6062305760752236,
0.9584778890118246
],
[
10.862228268310835,
13.063425072685984,
6.055936236186255
],
[
11.179112100797946,
7.074260287936493,
1.515700349876238
],
[
11.620138937555499,
4.22244581951365,
0.1842265042027928
],
[
11.690725230526224,
15.378631691761228,
5.403119053213364
],
[
11.843839703291517,
9.735147407666355,
1.9391626512494482
],
[
11.937311880283865,
4.288734380145138,
3.481100236082455
],
[
11.923123091168444,
1.718588142496892,
4.517221021022521
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}] | [
"Nb",
"Nb",
"Nb",
"Nb",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2014-05-07 12:54:24 | [
0.11764705882352941,
0.4117647058823529,
0.029411764705882353,
0.029411764705882353,
0.4117647058823529
] | [] | -842.210468 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [] | 0 | -1.347455 | pbe | true | 2747114d8f6017f76dce10e5cf1100b0_14_Nb4H56C16N4O56 |
[
"C",
"H",
"N",
"O",
"P"
] | 96 | A14B4C4DE | C4H14NO4P | C16 H56 N4 O16 P4 | 5 | [
1,
1,
1
] | 3 | [
[
8.41823433,
0.02549339,
0.97295082
],
[
1.58394096,
8.90928188,
0.45993528
],
[
0.02098641,
0.23838989,
12.07171558
]
] | mp-1203912 | [
[
7.988203396966444,
5.6705598668526775,
5.8769705774542995
],
[
2.034958303033556,
3.5026052931473233,
7.627631102545701
],
[
2.8113245188570506,
1.0774495624710871,
11.069067979265487
],
[
7.2118371811429505,
8.095715597528914,
2.4355337007345117
],
[
8.660801918179333,
6.236976785995035,
3.817518385045835
],
[
1.3623597818206672,
2.936188374004964,
9.687083294954164
],
[
1.0684371538882447,
5.838535122773497,
6.514856963440607
],
[
8.954724546111756,
3.3346300372265034,
6.989744716559392
],
[
3.206489957056806,
1.3786838963156254,
8.923884657646427
],
[
6.816671742943194,
7.794481263684374,
4.580717022353572
],
[
4.736789230528805,
1.3310456291119586,
12.204029931910217
],
[
5.286372469471196,
7.842119530888042,
1.300571748089784
],
[
6.7075229673051435,
4.863020966875994,
1.0942276309475552
],
[
3.3156387326948575,
4.310144193124005,
12.410374049052445
],
[
7.661325035199767,
3.99715927002545,
12.12030893146125
],
[
2.361836664800233,
5.176005889974549,
1.3842927485387482
],
[
6.115425510068978,
3.4583988662723666,
12.820262982437223
],
[
3.9077361899310232,
5.714766293727633,
0.6843386975627758
],
[
7.097203440419829,
3.329958046722782,
3.0568411302722343
],
[
2.925958259580172,
5.843207113277218,
10.447760549727766
],
[
8.622793799413545,
3.9057958995731012,
2.3771074353301094
],
[
1.4003679005864562,
5.267369260426899,
11.12749424466989
],
[
7.317155197871525,
1.333581290353825,
1.6322551313150924
],
[
2.7060065021284747,
7.839583869646174,
11.872346548684908
],
[
0.46926381906032977,
1.8272466151380395,
0.2187610794032206
],
[
9.55389788093967,
7.345918544861961,
13.285840600596778
],
[
0.4630517540037268,
0.1684203222988325,
1.9740910055919445
],
[
9.560109945996274,
9.004744837701168,
11.530510674408054
],
[
7.883653047211016,
1.2765018611013417,
3.9425856946786317
],
[
2.139508652788985,
7.896663298898659,
9.562015985321368
],
[
1.8951335471440165,
1.375000277409709,
3.629719287950719
],
[
8.128028152855983,
7.7981648825902905,
9.874882392049281
],
[
2.329567923767689,
1.8831395719353887,
1.98509237230711
],
[
7.693593776232311,
7.290025588064611,
11.51950930769289
],
[
1.338616214972382,
2.94106089438428,
3.0388756025174573
],
[
8.684545485027618,
6.23210426561572,
10.465726077482543
],
[
8.238979903680313,
8.923772883268057,
7.641281588596362
],
[
1.7841817963196882,
0.2493922767319406,
5.863320091403637
],
[
5.258289965711662,
0.991694854107374,
6.685752212200753
],
[
4.764871734288339,
8.181470305892626,
6.8188494677992475
],
[
6.909162910647139,
1.4953853455877768,
6.236751713587663
],
[
3.1139987893528613,
7.677779814412223,
7.267849966412337
],
[
5.805892216872796,
1.3988733287419413,
9.120515383668582
],
[
4.217269483127205,
7.774291831258059,
4.384086296331418
],
[
7.457041111705515,
1.9105817652100026,
8.656547909985079
],
[
2.566120588294486,
7.262583394789997,
4.8480537700149196
],
[
4.902112726746888,
3.1658086422339307,
7.855316376358569
],
[
5.121048973253113,
6.007356517766069,
5.649285303641429
],
[
6.497579405067349,
3.6833763741277106,
7.354979963784236
],
[
3.5255822949326503,
5.48978878587229,
6.149621716215764
],
[
5.4109756134580484,
3.5980818668844607,
10.119911059169867
],
[
4.612186086541952,
5.57508329311554,
3.384690620830132
],
[
7.070329072362594,
4.0720497104453806,
9.662549441992285
],
[
2.952832627637407,
5.101115449554619,
3.842052238007715
],
[
5.601637940793631,
6.106603585537263,
9.981305759647645
],
[
4.421523759206369,
3.0665615744627366,
3.5232959203523544
],
[
6.15888680054144,
5.996528181945161,
8.30527295086137
],
[
3.8642748994585596,
3.1766369780548387,
5.199328729138629
],
[
4.494433539369598,
5.508881444192072,
8.724239700549548
],
[
5.528728160630403,
3.664283715807929,
4.780361979450452
],
[
6.996700961319304,
3.816376898404572,
0.9372751084642699
],
[
3.0264607386806963,
5.356788261595428,
12.567326571535729
],
[
7.731690008446991,
3.3079037631212467,
2.159711054552635
],
[
2.2914716915530096,
5.865261396878753,
11.344890625447364
],
[
0.2768654722060821,
1.218943069543949,
2.2279493711048826
],
[
9.746296227793918,
7.954222090456051,
11.276652308895116
],
[
1.531704700323031,
1.903193221269042,
2.7402694141520985
],
[
8.49145699967697,
7.269971938730959,
10.7643322658479
],
[
6.300178598772526,
1.0415280925840997,
7.030754108701922
],
[
3.7229831012274763,
8.1316370674159,
6.473847571298077
],
[
6.415311154087555,
1.8378895750656583,
8.318207587591314
],
[
3.6078505459124446,
7.335275584934342,
5.186394092408686
],
[
6.019090849824518,
4.088461272830615,
9.3465483054267
],
[
4.0040708501754825,
5.084703887169385,
4.158053374573301
],
[
5.539264306535563,
5.502651783976436,
9.066040123475585
],
[
4.483897393464437,
3.6705133760235644,
4.438561556524414
],
[
8.156979508434452,
1.888674257172513,
1.960750396374121
],
[
1.8661821915655485,
7.284490902827486,
11.543851283625878
],
[
5.921106043661156,
3.2372100364800707,
8.121549312957828
],
[
4.102055656338845,
5.935955123519928,
5.38305236704217
],
[
6.747662379249975,
6.500210905365661,
5.576200665842673
],
[
3.2754993207500256,
2.672954254634339,
7.928401014157328
],
[
7.745619674383853,
4.227875583446446,
6.324033939183757
],
[
2.277542025616147,
4.945289576553556,
7.180567740816243
],
[
8.929398335174684,
5.621244142754909,
4.588301656512032
],
[
1.093763364825316,
3.5519210172450904,
8.916300023487969
],
[
8.801236589583613,
6.442897638495934,
7.013431607075768
],
[
1.2219251104163857,
2.730267521504066,
6.491170072924231
],
[
1.6499679097394278,
2.070988165590713,
10.996588620229481
],
[
8.373193790260574,
7.1021769944092865,
2.5080130597705175
],
[
4.129376725315981,
8.730143744066424,
12.354722613205514
],
[
5.893784974684021,
0.4430214159335753,
1.1498790667944845
],
[
3.1996765182701736,
0.6134090243038088,
9.594205856428959
],
[
6.8234851817298265,
8.55975613569619,
3.9103958235710414
],
[
4.067410011402037,
1.8673963892069445,
11.669139734397216
],
[
5.955751688597963,
7.305768770793056,
1.8354619456027836
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"P",
"P",
"P",
"P",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2019-01-12 07:40:46 | [
0.16666666666666666,
0.5833333333333334,
0.041666666666666664,
0.16666666666666666,
0.041666666666666664
] | [
[
-0.10167468,
-0.54251359,
0.24450445
],
[
-0.54251362,
0.05090871,
0.47494777
],
[
0.24450447,
0.47494778,
-1.33093117
]
] | -535.386763 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.05795184,
-0.07584825,
0.00822632
],
[
-0.05795184,
0.07584825,
-0.00822632
],
[
0.07105826,
-0.0557508,
0.0508756
],
[
-0.07105826,
0.0557508,
-0.0508756
],
[
0.03477732,
0.0090396,
-0.02386583
],
[
-0.03477732,
-0.0090396,
0.02386583
],
[
0.04450528,
-0.02734087,
0.00679469
],
[
-0.04450528,
0.02734087,
-0.00679469
],
[
0.00568212,
0.02174632,
-0.00852332
],
[
-0.00568212,
-0.02174632,
0.00852332
],
[
0.05600396,
0.0068854,
0.06721771
],
[
-0.05600396,
-0.0068854,
-0.06721771
],
[
-0.0131247,
0.01950156,
-0.02279461
],
[
0.0131247,
-0.01950156,
0.02279461
],
[
-0.02768129,
0.04071348,
-0.03383793
],
[
0.02768129,
-0.04071348,
0.03383793
],
[
-0.0306219,
0.04219067,
-0.02628335
],
[
0.0306219,
-0.04219067,
0.02628335
],
[
0.00764984,
0.0106682,
-0.03371435
],
[
-0.00764984,
-0.0106682,
0.03371435
],
[
0.00154891,
0.00889736,
-0.01371118
],
[
-0.00154891,
-0.00889736,
0.01371118
],
[
-0.0274803,
0.00112596,
-0.01785976
],
[
0.0274803,
-0.00112596,
0.01785976
],
[
-0.03128627,
-0.00371,
0.00816681
],
[
0.03128627,
0.00371,
-0.00816681
],
[
0.03007771,
-0.03105866,
0.00250043
],
[
-0.03007771,
0.03105866,
-0.00250043
],
[
0.03140558,
-0.04695028,
-0.00151573
],
[
-0.03140558,
0.04695028,
0.00151573
],
[
0.02046321,
-0.00973415,
0.01073052
],
[
-0.02046321,
0.00973415,
-0.01073052
],
[
0.0060314,
0.0084315,
0.01726812
],
[
-0.0060314,
-0.0084315,
-0.01726812
],
[
0.00583422,
-0.00170511,
0.02149616
],
[
-0.00583422,
0.00170511,
-0.02149616
],
[
0.00416354,
-0.02240147,
-0.01292483
],
[
-0.00416354,
0.02240147,
0.01292483
],
[
0.01279015,
-0.01005824,
0.00009946
],
[
-0.01279015,
0.01005824,
-0.00009946
],
[
-0.00400101,
-0.01422719,
0.00143088
],
[
0.00400101,
0.01422719,
-0.00143088
],
[
0.02093934,
-0.01395242,
-0.00191013
],
[
-0.02093934,
0.01395242,
0.00191013
],
[
0.00834497,
-0.01556807,
0.00872558
],
[
-0.00834497,
0.01556807,
-0.00872558
],
[
-0.00962087,
-0.01039245,
0.01022596
],
[
0.00962087,
0.01039245,
-0.01022596
],
[
-0.01757792,
-0.01445283,
0.01040044
],
[
0.01757792,
0.01445283,
-0.01040044
],
[
0.01913417,
0.01227008,
0.01221
],
[
-0.01913417,
-0.01227008,
-0.01221
],
[
0.01136663,
0.00368943,
0.0147053
],
[
-0.01136663,
-0.00368943,
-0.0147053
],
[
-0.01038969,
-0.00318937,
-0.00841958
],
[
0.01038969,
0.00318937,
0.00841958
],
[
0.00005763,
0.00947945,
0.00916621
],
[
-0.00005763,
-0.00947945,
-0.00916621
],
[
-0.0014621,
0.00347466,
-0.003879
],
[
0.0014621,
-0.00347466,
0.003879
],
[
-0.01361483,
0.02604408,
-0.03816265
],
[
0.01361483,
-0.02604408,
0.03816265
],
[
-0.06086113,
-0.0027249,
0.03131301
],
[
0.06086113,
0.0027249,
-0.03131301
],
[
-0.02967247,
0.03430795,
0.04188145
],
[
0.02967247,
-0.03430795,
-0.04188145
],
[
0.02611927,
-0.03892633,
0.00338882
],
[
-0.02611927,
0.03892633,
-0.00338882
],
[
-0.01162462,
0.02160134,
-0.04161778
],
[
0.01162462,
-0.02160134,
0.04161778
],
[
-0.00687177,
-0.0260875,
0.06012357
],
[
0.00687177,
0.0260875,
-0.06012357
],
[
-0.01065891,
-0.03340976,
0.04967589
],
[
0.01065891,
0.03340976,
-0.04967589
],
[
0.00413488,
0.02908254,
0.01618922
],
[
-0.00413488,
-0.02908254,
-0.01618922
],
[
0.03374911,
-0.00508392,
-0.04556585
],
[
-0.03374911,
0.00508392,
0.04556585
],
[
0.02668842,
0.00633299,
-0.02312813
],
[
-0.02668842,
-0.00633299,
0.02312813
],
[
-0.00267811,
0.0215091,
-0.02941797
],
[
0.00267811,
-0.0215091,
0.02941797
],
[
0.01808701,
0.04062696,
-0.02990669
],
[
-0.01808701,
-0.04062696,
0.02990669
],
[
0.04611821,
0.03929201,
-0.02638106
],
[
-0.04611821,
-0.03929201,
0.02638106
],
[
0.05119277,
-0.01540345,
-0.00545158
],
[
-0.05119277,
0.01540345,
0.00545158
],
[
-0.0079205,
0.00063312,
0.03238784
],
[
0.0079205,
-0.00063312,
-0.03238784
],
[
0.03903494,
0.01924488,
0.01958689
],
[
-0.03903494,
-0.01924488,
-0.01958689
],
[
0.0231944,
0.04248781,
0.00154414
],
[
-0.0231944,
-0.04248781,
-0.00154414
],
[
0.00751764,
0.01287174,
0.01716165
],
[
-0.00751764,
-0.01287174,
-0.01716165
]
] | 0 | 3.726955 | pbe | true | d04d750ba35679ab20470f1fc74586f0_2_P4H56C16N4O16 |
[
"B",
"C",
"H",
"S",
"Tm"
] | 100 | A18B3C2DE | B3C2H18STm | B12 C8 H72 S4 Tm4 | 5 | [
1,
1,
1
] | 3 | [
[
5.35398631,
0,
-0.96372702
],
[
0,
22.55564601,
0
],
[
0.04932917,
0,
8.0806093
]
] | mp-2646922 | [
[
3.651396398491075,
7.507798122813227,
0.29338037885650003
],
[
1.7272544965089252,
18.785621127813226,
2.7831972511435006
],
[
1.7519190815089252,
15.047847887186775,
6.8235019011435005
],
[
3.676060983491075,
3.770024882186773,
4.333685028856501
],
[
0.9114645853294654,
3.82654301550695,
4.408396627652721
],
[
4.5165154796705345,
15.10436602050695,
6.748790302347281
],
[
4.4918508946705344,
18.72910299449305,
2.7084856523472802
],
[
0.8868000003294654,
7.451279989493051,
0.36809197765272006
],
[
4.31998084074231,
1.9358935801409745,
5.788887895316238
],
[
1.1079992242576902,
13.213716585140975,
5.368299034683764
],
[
1.0833346392576904,
20.619752429859027,
1.3279943846837625
],
[
4.29531625574231,
9.341929424859025,
1.7485832453162373
],
[
1.7339599713993232,
17.021599991373233,
0.6862890639478147
],
[
3.644690923600677,
5.743776986373232,
2.3902885660521855
],
[
3.669355508600677,
5.534046018626769,
6.430593216052186
],
[
1.7586245563993232,
16.81186902362677,
4.726593713947816
],
[
1.52694077959494,
4.448699684973522,
3.5458175641662244
],
[
3.85171011540506,
15.726522689973521,
-0.46923993416622445
],
[
3.87637470040506,
18.106946325026477,
3.571064715833776
],
[
1.55160536459494,
6.829123320026477,
7.586122214166225
],
[
1.6219616216328658,
3.085791240440859,
5.077849100552869
],
[
3.8060184433671336,
14.36361424544086,
6.079337829447132
],
[
3.7813538583671336,
19.46985476955914,
2.0390331794471317
],
[
1.5972970366328658,
8.19203176455914,
1.0375444505528688
],
[
0.40936965601784747,
4.6625574337139755,
5.157165869471308
],
[
5.018610408982153,
15.940380438713975,
6.000021060528693
],
[
4.993945823982153,
17.893088576286026,
1.959716410528693
],
[
0.38470507101784746,
6.6152655712860255,
1.1168612194713077
],
[
0.060016166809136906,
3.123133014636255,
3.8583961634118946
],
[
5.3186347281908635,
14.400956019636256,
-0.7818185334118942
],
[
5.3432993131908635,
19.432512995363744,
3.2584861165881054
],
[
0.0846807518091369,
8.154689990363746,
7.898700813411896
],
[
4.648413575010431,
1.0024320044769464,
6.471669529314132
],
[
0.7795664899895689,
12.280255009476946,
4.685517400685869
],
[
0.7549019049895689,
21.553214005523053,
0.6452127506858686
],
[
4.623748990010431,
10.275391000523054,
2.4313648793141316
],
[
5.182539017083188,
2.819121476576132,
5.725812980079856
],
[
0.24544104791681068,
14.096944481576132,
5.431373949920145
],
[
0.2207764629168107,
19.736524533423868,
1.3910692999201457
],
[
5.157874432083188,
8.45870152842387,
1.685508330079855
],
[
4.1013232765093255,
1.5923774069895573,
4.614251340775205
],
[
1.3266567884906735,
12.870200411989558,
6.542935589224797
],
[
1.3019922034906737,
20.96326860301044,
2.502630939224797
],
[
4.0766586915093255,
9.685445598010443,
0.5739466907752039
],
[
3.285934534618696,
2.487781743366753,
6.183738841459972
],
[
2.1420455303813033,
13.765604748366753,
4.973448088540029
],
[
2.1173809453813033,
20.067864266633247,
0.9331434385400288
],
[
3.261269949618696,
8.790041261633247,
2.143434191459972
],
[
0.6977067558667123,
17.429102021125814,
1.2010775727752978
],
[
4.680944139133288,
6.151279016125817,
1.8755000572247025
],
[
4.705608724133288,
5.126543988874183,
5.915804707224703
],
[
0.7223713408667122,
16.404366993874184,
5.2413822227752975
],
[
1.8080674869397517,
15.814493769428804,
0.9034233985995426
],
[
3.570583408060248,
4.536670764428804,
2.173154231400458
],
[
3.595247993060248,
6.741152240571196,
6.2134588814004585
],
[
1.8327320719397517,
18.018975245571195,
4.943728048599543
],
[
1.743166279532427,
17.287739923113183,
7.565345879106966
],
[
3.6848137854675733,
6.009916918113185,
3.591841050893035
],
[
3.6601492004675733,
5.267906086886815,
-0.4484635991069652
],
[
1.718501694532427,
16.545729091886816,
3.5250412291069653
],
[
2.7477213481565226,
17.54109711914635,
1.1508211119332667
],
[
2.630929546843477,
6.26327411414635,
1.9257565180667338
],
[
2.655594131843477,
5.014548890853651,
5.966061168066735
],
[
2.7723859331565226,
16.29237189585365,
5.191125761933266
],
[
4.332859319565608,
0.2338740801226476,
2.5626766793341345
],
[
1.0457915754343918,
11.511697085122647,
0.5139009506658658
],
[
1.0704561604343918,
22.321771929877354,
4.554205600665866
],
[
4.357523904565608,
11.043948924877354,
6.602981329334135
],
[
4.609886771783928,
1.370672774558685,
1.200489908159595
],
[
0.7687641232160722,
12.648495779558685,
1.8760877218404048
],
[
0.7934287082160723,
21.184973235441316,
5.916392371840406
],
[
4.634551356783928,
9.907150230441315,
5.240794558159596
],
[
3.383108977583554,
0.0617871322281132,
1.0625330704136755
],
[
1.9955419174164453,
11.339610137228114,
2.0140445595863254
],
[
2.0202065024164453,
22.49385887777189,
6.054349209586325
],
[
3.407773562583554,
11.216035872771887,
5.1028377204136754
],
[
1.1371535357464293,
3.313669127628209,
1.3112626421684332
],
[
4.241497359253571,
14.59149213262821,
1.7653149878315673
],
[
4.266161944253571,
19.24197688237179,
5.805619637831568
],
[
1.1618181207464293,
7.964153877371792,
5.351567292168433
],
[
1.4369283376282298,
1.8297717467849854,
0.358550347259586
],
[
3.94172255737177,
13.107594751784985,
2.718027282740414
],
[
3.96638714237177,
20.725874263215015,
6.758331932740415
],
[
1.4615929226282298,
9.448051258215015,
4.398854997259586
],
[
2.67824573476794,
3.131254174982155,
0.42142811266629027
],
[
2.70040516023206,
14.409077179982155,
2.6551495173337103
],
[
2.72506974523206,
19.424391835017847,
6.69545416733371
],
[
2.70291031976794,
8.146568830017845,
4.4617327626662915
],
[
3.8607724509460493,
0.780326107103556,
1.7388909191720856
],
[
1.5178784440539503,
12.058149112103555,
1.337686710827915
],
[
1.5425430290539504,
21.775319902896445,
5.377991360827915
],
[
3.8854370359460493,
10.497496897896443,
5.779195569172086
],
[
1.9019681478089616,
2.6006874128167095,
0.9834939392475553
],
[
3.476682747191038,
13.87851041781671,
2.093083690752445
],
[
3.501347332191038,
19.954958597183293,
6.133388340752445
],
[
1.9266327328089616,
8.67713559218329,
5.023798589247556
],
[
2.5838243105333425,
1.8292053745136745,
2.466635854948117
],
[
2.7948265844666573,
13.107028379513675,
0.6099417750518837
],
[
2.8194911694666573,
20.726440635486327,
4.650246425051884
],
[
2.6084888955333425,
9.448617630486325,
6.506940504948117
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
"Tm",
"Tm",
"Tm",
"Tm",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"S",
"S",
"S",
"S"
] | 2022-06-21 20:44:23 | [
0.12,
0.08,
0.72,
0.04,
0.04
] | [
[
0.08385648,
0,
-0.03674756
],
[
0,
0.07890284,
0
],
[
-0.03674361,
0,
0.07896423
]
] | -456.737271 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00377982,
-0.0011427,
-0.00113584
],
[
0.00377982,
-0.0011427,
0.00113584
],
[
0.00377982,
0.0011427,
0.00113584
],
[
-0.00377982,
0.0011427,
-0.00113584
],
[
-0.00157109,
0.00027206,
0.00169348
],
[
0.00157109,
0.00027206,
-0.00169348
],
[
0.00157109,
-0.00027206,
-0.00169348
],
[
-0.00157109,
-0.00027206,
0.00169348
],
[
-0.00067204,
0.00372517,
-0.00005069
],
[
0.00067204,
0.00372517,
0.00005069
],
[
0.00067204,
-0.00372517,
0.00005069
],
[
-0.00067204,
-0.00372517,
-0.00005069
],
[
0.00215319,
-0.00378437,
0.00346621
],
[
-0.00215319,
-0.00378437,
-0.00346621
],
[
-0.00215319,
0.00378437,
-0.00346621
],
[
0.00215319,
0.00378437,
0.00346621
],
[
-0.0025486,
-0.00327021,
0.0001397
],
[
0.0025486,
-0.00327021,
-0.0001397
],
[
0.0025486,
0.00327021,
-0.0001397
],
[
-0.0025486,
0.00327021,
0.0001397
],
[
-0.00172812,
0.00236397,
0.00269768
],
[
0.00172812,
0.00236397,
-0.00269768
],
[
0.00172812,
-0.00236397,
-0.00269768
],
[
-0.00172812,
-0.00236397,
0.00269768
],
[
-0.00189275,
0.00160493,
-0.00062534
],
[
0.00189275,
0.00160493,
0.00062534
],
[
0.00189275,
-0.00160493,
0.00062534
],
[
-0.00189275,
-0.00160493,
-0.00062534
],
[
-0.00005914,
-0.00191083,
0.00341482
],
[
0.00005914,
-0.00191083,
-0.00341482
],
[
0.00005914,
0.00191083,
-0.00341482
],
[
-0.00005914,
0.00191083,
0.00341482
],
[
0.00131419,
0.00625607,
0.00048314
],
[
-0.00131419,
0.00625607,
-0.00048314
],
[
-0.00131419,
-0.00625607,
-0.00048314
],
[
0.00131419,
-0.00625607,
0.00048314
],
[
-0.0030728,
0.00538874,
0.00004
],
[
0.0030728,
0.00538874,
-0.00004
],
[
0.0030728,
-0.00538874,
-0.00004
],
[
-0.0030728,
-0.00538874,
0.00004
],
[
0.0001077,
0.00249801,
0.000674
],
[
-0.0001077,
0.00249801,
-0.000674
],
[
-0.0001077,
-0.00249801,
-0.000674
],
[
0.0001077,
-0.00249801,
0.000674
],
[
-0.00118025,
0.00239361,
-0.00132154
],
[
0.00118025,
0.00239361,
0.00132154
],
[
0.00118025,
-0.00239361,
0.00132154
],
[
-0.00118025,
-0.00239361,
-0.00132154
],
[
0.00283069,
-0.00282036,
0.00324422
],
[
-0.00283069,
-0.00282036,
-0.00324422
],
[
-0.00283069,
0.00282036,
-0.00324422
],
[
0.00283069,
0.00282036,
0.00324422
],
[
-0.00004552,
-0.00236487,
0.0013734
],
[
0.00004552,
-0.00236487,
-0.0013734
],
[
0.00004552,
0.00236487,
-0.0013734
],
[
-0.00004552,
0.00236487,
0.0013734
],
[
0.00249593,
-0.00147622,
0.00475027
],
[
-0.00249593,
-0.00147622,
-0.00475027
],
[
-0.00249593,
0.00147622,
-0.00475027
],
[
0.00249593,
0.00147622,
0.00475027
],
[
0.00232011,
-0.0066471,
0.00563558
],
[
-0.00232011,
-0.0066471,
-0.00563558
],
[
-0.00232011,
0.0066471,
-0.00563558
],
[
0.00232011,
0.0066471,
0.00563558
],
[
-0.00254801,
0.00051331,
-0.00042045
],
[
0.00254801,
0.00051331,
0.00042045
],
[
0.00254801,
-0.00051331,
0.00042045
],
[
-0.00254801,
-0.00051331,
-0.00042045
],
[
-0.00266816,
0.00136645,
0.00101997
],
[
0.00266816,
0.00136645,
-0.00101997
],
[
0.00266816,
-0.00136645,
-0.00101997
],
[
-0.00266816,
-0.00136645,
0.00101997
],
[
-0.00217469,
0.00186671,
0.00110713
],
[
0.00217469,
0.00186671,
-0.00110713
],
[
0.00217469,
-0.00186671,
-0.00110713
],
[
-0.00217469,
-0.00186671,
0.00110713
],
[
0.00217343,
0.00276999,
-0.00091738
],
[
-0.00217343,
0.00276999,
0.00091738
],
[
-0.00217343,
-0.00276999,
0.00091738
],
[
0.00217343,
-0.00276999,
-0.00091738
],
[
-0.00209782,
0.00144798,
0.00068937
],
[
0.00209782,
0.00144798,
-0.00068937
],
[
0.00209782,
-0.00144798,
-0.00068937
],
[
-0.00209782,
-0.00144798,
0.00068937
],
[
0.0020132,
-0.00156705,
-0.00076371
],
[
-0.0020132,
-0.00156705,
0.00076371
],
[
-0.0020132,
0.00156705,
0.00076371
],
[
0.0020132,
0.00156705,
-0.00076371
],
[
-0.00594112,
-0.00279624,
0.00182176
],
[
0.00594112,
-0.00279624,
-0.00182176
],
[
0.00594112,
0.00279624,
-0.00182176
],
[
-0.00594112,
0.00279624,
0.00182176
],
[
-0.00015743,
0.00157528,
0.00039557
],
[
0.00015743,
0.00157528,
-0.00039557
],
[
0.00015743,
-0.00157528,
-0.00039557
],
[
-0.00015743,
-0.00157528,
0.00039557
],
[
-0.001511,
0.00062063,
-0.00011877
],
[
0.001511,
0.00062063,
0.00011877
],
[
0.001511,
-0.00062063,
0.00011877
],
[
-0.001511,
-0.00062063,
-0.00011877
]
] | 0 | -1.691135 | pbe | true | 378a2a4fb34278f2055ad82a97ecd99c_14_Tm4B12H72C8S4 |
[
"C",
"H",
"N",
"O",
"S"
] | 40 | A4B2C2DE | CH4N2O2S | C4 H16 N8 O8 S4 | 5 | [
1,
1,
1
] | 3 | [
[
7.2478658,
-0.044641,
3.26950165
],
[
-1.3946128,
6.96007299,
3.94897292
],
[
-0.03759934,
-0.16457533,
8.39336337
]
] | mp-1200372 | [
[
3.104559046643972,
0.9949874230976282,
5.216604510018019
],
[
2.711094613356028,
5.755869236902371,
10.39523342998198
],
[
6.682492723791092,
1.1757068082517599,
10.394135557393668
],
[
-0.8668390637910924,
5.575149851748239,
5.217702382606332
],
[
5.552509565325224,
0.12421341806465458,
8.957203608192323
],
[
0.2631440946747753,
6.626643241935344,
6.654634331807676
],
[
3.860353464214031,
0.4928774031596932,
8.648309192494779
],
[
1.9553001957859677,
6.257979256840306,
6.963528747505222
],
[
0.8264033479919051,
3.672702610365134,
9.122074577148158
],
[
4.989250312008094,
3.078154049634866,
6.489763362851841
],
[
1.0618730387928155,
2.1279033732281194,
8.310242982902807
],
[
4.753780621207184,
4.622953286771881,
7.301594957097192
],
[
4.667881305028989,
3.887747434084175,
11.35821485882411
],
[
1.14777235497101,
2.8631092259158257,
4.253623081175889
],
[
5.945966642052029,
4.728916901854077,
12.291107635113857
],
[
-0.1303129820520296,
2.021939758145922,
3.3207303048861423
],
[
4.738161895441625,
1.708338275394076,
10.014920970261226
],
[
1.077491764558375,
5.0425183846059225,
5.596916969738775
],
[
6.434843268005902,
2.9323330900987434,
11.405318401797086
],
[
-0.6191896080059016,
3.818523569901256,
4.206519538202913
],
[
3.3649195186872416,
2.6051557532293885,
10.340056039891405
],
[
2.4507341413127577,
4.145700906770611,
5.2717819001085955
],
[
0.2976443715144831,
6.74145263815381,
10.2727853703468
],
[
5.5180092884855165,
0.009404021846189915,
5.339052569653199
],
[
5.993315806247425,
1.904785388802503,
10.601612789673862
],
[
-0.17766214624742563,
4.846071271197496,
5.0102251503261375
],
[
4.726401482088407,
0.6887155712463281,
9.148687816103218
],
[
1.0892521779115936,
6.062141088753671,
6.463150123896782
],
[
0.4505243354610225,
2.9109830406344908,
8.556023864487319
],
[
5.3651293245389775,
3.8398736193655085,
7.055814075512681
],
[
5.639889780097792,
3.939085322422854,
11.714653863796077
],
[
0.1757638799022068,
2.811771337577146,
3.897184076203923
],
[
1.0973883658787509,
5.498508312673243,
10.158161343655934
],
[
4.718265294121249,
1.252348347326757,
5.4536765963440645
],
[
-1.1271409826531396,
6.505807939592731,
10.019939197119758
],
[
6.94279464265314,
0.2450487204072698,
5.591898742880242
],
[
2.1293388905145476,
0.7256105042213427,
5.114072021156536
],
[
3.6863147694854517,
6.025246155778657,
10.497765918843463
],
[
1.9568797404582885,
0.4959445669862947,
7.57615881897996
],
[
3.8587739195417106,
6.254912093013705,
8.035679121020038
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}] | [
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"C",
"C",
"C",
"C",
"S",
"S",
"S",
"S",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2019-04-18 21:59:08 | [
0.1,
0.4,
0.2,
0.2,
0.1
] | [
[
1.12235766,
-0.57009156,
-0.90581082
],
[
-0.57009152,
1.69714935,
-1.66554993
],
[
-0.90581077,
-1.66554998,
2.15258915
]
] | -236.779509 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00084837,
0.02124269,
0.06817105
],
[
-0.00084837,
-0.02124269,
-0.06817105
],
[
0.04422253,
-0.02430149,
-0.01617457
],
[
-0.04422253,
0.02430149,
0.01617457
],
[
0.02657547,
-0.02561574,
-0.02111384
],
[
-0.02657547,
0.02561574,
0.02111384
],
[
-0.01288189,
0.00142865,
0.01704074
],
[
0.01288189,
-0.00142865,
-0.01704074
],
[
-0.01424586,
-0.0079372,
-0.0257897
],
[
0.01424586,
0.0079372,
0.0257897
],
[
0.02279559,
-0.01270457,
-0.02419543
],
[
-0.02279559,
0.01270457,
0.02419543
],
[
0.00134632,
0.03386389,
0.0391493
],
[
-0.00134632,
-0.03386389,
-0.0391493
],
[
-0.0032351,
-0.03340221,
-0.02409618
],
[
0.0032351,
0.03340221,
0.02409618
],
[
0.04317668,
-0.02570879,
-0.00726291
],
[
-0.04317668,
0.02570879,
0.00726291
],
[
0.06841838,
-0.09609005,
-0.02539631
],
[
-0.06841838,
0.09609005,
0.02539631
],
[
-0.00546373,
-0.00866756,
-0.0119775
],
[
0.00546373,
0.00866756,
0.0119775
],
[
0.04215922,
0.0569079,
0.0413405
],
[
-0.04215922,
-0.0569079,
-0.0413405
],
[
-0.06966919,
0.01678708,
0.00732253
],
[
0.06966919,
-0.01678708,
-0.00732253
],
[
-0.01473672,
0.0100498,
-0.02157808
],
[
0.01473672,
-0.0100498,
0.02157808
],
[
-0.05262056,
0.05975122,
0.02998056
],
[
0.05262056,
-0.05975122,
-0.02998056
],
[
0.00071859,
0.07560848,
0.03113544
],
[
-0.00071859,
-0.07560848,
-0.03113544
],
[
0.02255624,
-0.02677436,
-0.01598567
],
[
-0.02255624,
0.02677436,
0.01598567
],
[
-0.00790274,
-0.01818456,
-0.01527609
],
[
0.00790274,
0.01818456,
0.01527609
],
[
0.00106033,
-0.04372045,
0.03696486
],
[
-0.00106033,
0.04372045,
-0.03696486
],
[
0.02158025,
0.0321526,
-0.02970928
],
[
-0.02158025,
-0.0321526,
0.02970928
]
] | 0 | 0.400146 | pbe | true | 2ad1d281313fdb52217c574bbe3b1f33_2_H16C4S4N8O8 |
[
"C",
"H",
"N",
"O",
"Zn"
] | 66 | A18B8C4D2E | C8H18N2O4Zn | C8 H18 N2 O4 Zn1 | 5 | [
1,
1,
1
] | 3 | [
[
7.174355699,
-3.419591052,
0
],
[
7.174355699,
3.419591052,
0
],
[
-3.934573431,
0,
10.959058638
]
] | oqmd-9910219 | [
[
5.658800000000001,
-0.8619700000000001,
0.62496
],
[
11.44947,
-0.6643400000000006,
1.18657
],
[
1.60279,
-0.21175,
2.03785
],
[
6.8924,
1.7300599999999997,
2.45187
],
[
5.48902,
1.7300600000000002,
3.02766
],
[
10.77863,
-0.2117500000000001,
3.44168
],
[
0.9319499999999996,
-0.66434,
4.29296
],
[
6.722629999999999,
-0.8619700000000006,
4.85457
],
[
3.691509999999999,
0.8619699999999998,
6.10449
],
[
9.48218,
0.6643400000000002,
6.6661
],
[
-0.3644900000000004,
0.2117499999999999,
7.517379999999999
],
[
4.925119999999999,
-1.73006,
7.931399999999999
],
[
3.5217299999999985,
-1.73006,
8.507189999999998
],
[
8.81134,
0.21174999999999913,
8.92121
],
[
-1.0353300000000003,
0.66434,
9.77249
],
[
4.755340000000001,
0.8619699999999998,
10.334099999999998
],
[
8.590340000000001,
0.2999499999999992,
0.3251899999999999
],
[
5.10916,
2.46822,
0.53789
],
[
11.023549999999998,
0.2721799999999992,
0.8145
],
[
1.2490499999999998,
-0.10367000000000004,
1.00864
],
[
10.69156,
-1.4620400000000005,
1.14363
],
[
6.861199999999999,
1.7613999999999994,
1.35349
],
[
2.358539999999999,
-1.0121500000000003,
2.07915
],
[
2.07517,
0.72542,
2.35421
],
[
4.95821,
0.8113799999999994,
2.73289
],
[
7.423219999999998,
0.8113799999999994,
2.7466299999999997
],
[
10.30625,
0.7254199999999995,
3.12532
],
[
10.02288,
-1.0121500000000012,
3.4003799999999997
],
[
5.52022,
1.7614,
4.12604
],
[
1.6898699999999998,
-1.46204,
4.3359
],
[
11.13237,
-0.10367000000000076,
4.470889999999999
],
[
1.357869999999999,
0.27218,
4.66503
],
[
7.272269999999999,
2.46822,
4.94164
],
[
3.79108,
0.2999499999999999,
5.15434
],
[
6.623049999999999,
-0.2999499999999998,
5.80471
],
[
3.141869999999998,
-2.4682199999999996,
6.0174199999999995
],
[
9.05626,
-0.27218000000000037,
6.29403
],
[
-0.71823,
0.10367000000000004,
6.488169999999999
],
[
8.72427,
1.4620399999999991,
6.62315
],
[
4.893919999999999,
-1.7614000000000003,
6.83302
],
[
0.39126000000000016,
1.01215,
7.558679999999999
],
[
0.10788999999999982,
-0.7254199999999998,
7.833739999999999
],
[
2.990919999999999,
-0.81138,
8.21242
],
[
5.4559299999999995,
-0.8113800000000002,
8.22616
],
[
8.338959999999998,
-0.7254200000000004,
8.60485
],
[
8.055599999999998,
1.0121499999999997,
8.87991
],
[
3.552929999999999,
-1.7614,
9.60557
],
[
-0.27742000000000033,
1.4620399999999998,
9.81543
],
[
9.165089999999998,
0.10366999999999887,
9.950419999999998
],
[
-0.6094100000000006,
-0.27218,
10.14456
],
[
5.304980000000001,
-2.4682200000000005,
10.421169999999998
],
[
1.8237999999999992,
-0.29995000000000016,
10.633869999999998
],
[
11.92725,
-0.4855800000000002,
2.5674199999999994
],
[
0.45417999999999986,
-0.48558,
2.91211
],
[
9.95996,
0.485579999999999,
8.04695
],
[
-1.5131100000000002,
0.48558000000000007,
8.39164
],
[
6.713769999999999,
-1.51038,
0.9962099999999998
],
[
4.5888599999999995,
-0.8290500000000002,
1.2673
],
[
7.79256,
-0.8290500000000006,
4.212229999999999
],
[
5.667659999999999,
-1.5103800000000005,
4.48332
],
[
4.746479999999998,
1.5103799999999994,
6.47574
],
[
2.6215799999999994,
0.8290499999999998,
6.74683
],
[
5.825279999999999,
0.82905,
9.69176
],
[
3.700369999999999,
1.5103799999999996,
9.96285
],
[
6.19071,
-2.359999999999999,
2.73976
],
[
4.22343,
2.359999999999999,
8.219289999999999
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"Zn",
"Zn"
] | 2024-11-01 00:00:00 | [
0.24242424242424243,
0.5454545454545454,
0.06060606060606061,
0.12121212121212122,
0.030303030303030304
] | [
[
24.57456755,
0,
-0.11696908
],
[
0,
23.43064584,
0
],
[
-0.11696908,
0,
25.53767479
]
] | -368.977 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.04682,
0.012609,
0.008219
],
[
-0.014303,
-0.009319,
-0.049766
],
[
0.03486,
0.005366,
-0.049561
],
[
0.037225,
-0.049172,
-0.036588
],
[
-0.037225,
-0.049172,
0.036588
],
[
-0.03486,
0.005366,
0.049561
],
[
0.014303,
-0.009319,
0.049766
],
[
0.04682,
0.012609,
-0.008219
],
[
-0.04682,
-0.012609,
0.008219
],
[
-0.014303,
0.009319,
-0.049766
],
[
0.03486,
-0.005366,
-0.049561
],
[
0.037225,
0.049172,
-0.036588
],
[
-0.037225,
0.049172,
0.036588
],
[
-0.03486,
-0.005366,
0.049561
],
[
0.014303,
0.009319,
0.049766
],
[
0.04682,
-0.012609,
-0.008219
],
[
-0.02154,
-0.002069,
0.01895
],
[
-0.021603,
-0.007194,
-0.001908
],
[
0.007918,
-0.019649,
-0.011282
],
[
0.025446,
0.006843,
0.025207
],
[
0.025803,
0.021067,
0.031515
],
[
-0.010068,
-0.00748,
0.01863
],
[
-0.064547,
0.03984,
0.003123
],
[
-0.003305,
-0.024743,
-0.016813
],
[
-0.010613,
0.027021,
0.016105
],
[
0.010613,
0.027021,
-0.016105
],
[
0.003305,
-0.024743,
0.016813
],
[
0.064547,
0.03984,
-0.003123
],
[
0.010068,
-0.00748,
-0.01863
],
[
-0.025803,
0.021067,
-0.031515
],
[
-0.025446,
0.006843,
-0.025207
],
[
-0.007918,
-0.019649,
0.011282
],
[
0.021603,
-0.007194,
0.001908
],
[
0.02154,
-0.002069,
-0.01895
],
[
-0.02154,
0.002069,
0.01895
],
[
-0.021603,
0.007194,
-0.001908
],
[
0.007918,
0.019649,
-0.011282
],
[
0.025446,
-0.006843,
0.025207
],
[
0.025803,
-0.021067,
0.031515
],
[
-0.010068,
0.00748,
0.01863
],
[
-0.064547,
-0.03984,
0.003123
],
[
-0.003305,
0.024743,
-0.016813
],
[
-0.010613,
-0.027021,
0.016105
],
[
0.010613,
-0.027021,
-0.016105
],
[
0.003305,
0.024743,
0.016813
],
[
0.064547,
-0.03984,
-0.003123
],
[
0.010068,
0.00748,
-0.01863
],
[
-0.025803,
-0.021067,
-0.031515
],
[
-0.025446,
-0.006843,
-0.025207
],
[
-0.007918,
0.019649,
0.011282
],
[
0.021603,
0.007194,
0.001908
],
[
0.02154,
0.002069,
-0.01895
],
[
-0.038353,
0.007447,
-0.006941
],
[
0.038353,
0.007447,
0.006941
],
[
-0.038353,
-0.007447,
-0.006941
],
[
0.038353,
-0.007447,
0.006941
],
[
0.031926,
-0.015526,
0.033312
],
[
0.004995,
-0.001256,
-0.025796
],
[
-0.004995,
-0.001256,
0.025796
],
[
-0.031926,
-0.015526,
-0.033312
],
[
0.031926,
0.015526,
0.033312
],
[
0.004995,
0.001256,
-0.025796
],
[
-0.004995,
0.001256,
0.025796
],
[
-0.031926,
0.015526,
-0.033312
],
[
0,
-0.043199,
0
],
[
0,
0.043199,
0
]
] | null | null | pbe | true | 2bfd82f5f9b9b1676e184827da6513c0_15_Zn2H36C16N4O8 |
[
"C",
"H",
"N",
"Si",
"Ta"
] | 108 | A35B12C4D2E | C12H35N4Si2Ta | C24 H70 N8 Si4 Ta2 | 5 | [
1,
1,
1
] | 3 | [
[
8.337765,
-0.008263,
0.360414
],
[
3.789589,
8.94783,
3.278683
],
[
0.002809,
-0.00502,
14.747792
]
] | mp-570584 | [
[
1.911699978537,
0.68900284647,
3.1238875668040005
],
[
10.218463021462998,
8.24554415353,
15.263001433196
],
[
6.589390003380999,
6.847832987622,
6.064888335496001
],
[
5.5407729966189985,
2.0867140123779997,
12.322000664504001
],
[
7.6430092672239995,
1.893135584189,
9.959532788093
],
[
4.487153732775999,
7.041411415811,
8.427356211907
],
[
1.6101617937159998,
2.661088795103,
6.286807501459
],
[
4.615602270837,
2.4384724860079996,
1.5559094689589998
],
[
2.9502184475819995,
5.098093701758,
8.741133765387
],
[
9.179944552417998,
3.8364532982419997,
9.645755234613
],
[
8.172258604198,
0.260433549422,
6.411910345043
],
[
2.718210007917,
2.2223776527480004,
14.646809463582
],
[
1.562986344266,
3.3103381169380004,
4.6224943960810005
],
[
3.336238958573,
0.8405583196659999,
6.704865339704
],
[
5.905851506343999,
7.569420851294999,
10.433878889538
],
[
11.080833179332,
6.724157539597,
3.106767583207
],
[
5.415793414503001,
7.0033766058669995,
14.537065884710001
],
[
6.771222324889999,
8.458756941548,
4.087288403673
],
[
2.003338044014,
3.7225687685279993,
15.288080741714001
],
[
3.957904395802,
8.674113450578,
11.974978654956999
],
[
7.938721350042,
6.110958579138,
15.1400084072
],
[
10.855791308661,
7.872951976763001,
10.068486143300001
],
[
6.373024133709,
6.00562435045,
9.731024170518
],
[
8.629867305335,
6.782825831505,
7.530658246001
],
[
7.546145535062999,
7.496726898227,
12.800903977933
],
[
7.5145607291630006,
6.496074513991999,
16.830979531041002
],
[
9.070500831112,
5.525850108048,
12.811230636909
],
[
4.975737309581,
5.926683740875,
4.36145308165
],
[
7.623247402453,
8.783662923546,
8.599476719529
],
[
4.584021254525999,
1.437829049603,
5.5859883007499995
],
[
6.714369585496999,
1.931170394133,
3.84982311529
],
[
8.088429538861,
8.740842426392001,
5.238172938105
],
[
4.308106971977,
4.639741764982,
7.696165809396
],
[
7.227293092229999,
2.79955074295,
7.665439531225999
],
[
7.154425690418999,
3.007863259125,
14.02543591835
],
[
10.874176969620999,
8.575680556225999,
8.43785126102
],
[
9.162746689451998,
3.3304244946940003,
11.348382848008999
],
[
5.757138866290998,
2.92892264955,
8.655864829481999
],
[
3.5002956946649997,
2.151721168495,
10.856230753999
],
[
4.041733461139,
0.193704573608,
13.148716061895
],
[
6.544658502660999,
5.099564645309,
4.286103637178
],
[
5.384209082986,
4.689165213168,
5.567366814867
],
[
6.745953917013999,
4.245381786832,
12.819522185133
],
[
8.728177866489,
5.5719577226090005,
6.2367005335000005
],
[
2.967416310548,
5.604122505306,
7.038506151991
],
[
8.292186622905,
4.945000665994001,
16.444916749948
],
[
8.793924041427001,
8.093988680333998,
11.682023660296
],
[
3.0596621688879995,
3.4086968919519998,
5.575658363091001
],
[
6.224311493656,
1.3651261487049997,
7.953010110462
],
[
4.9028699077699995,
6.134996257049999,
10.721449468774
],
[
1.049329820668,
2.210389460403,
15.280121416793001
],
[
10.520001206284,
6.273458204897,
12.100081498541
],
[
3.8379763770949995,
3.989546334006,
1.941972250052
],
[
3.401985133511,
3.362589277391,
12.1501884665
],
[
5.5855044973390005,
3.834982354691,
14.100785362822002
],
[
1.593458730538,
0.43954052855500003,
12.212073151868001
],
[
4.506915597547,
0.150884076454,
9.787412280471
],
[
10.126824955985999,
5.211978231471999,
3.0988082582859997
],
[
1.274371691339,
1.061595023237,
8.3184028567
],
[
7.189051622928999,
2.5806819247340003,
2.259210122179
],
[
8.199825715793999,
2.9055243199049996,
3.6869630655
],
[
7.091172318217,
0.339071111363,
1.33758840472
],
[
7.723238004775999,
5.2639347423250005,
7.668255284057
],
[
5.038990681782999,
8.595475888637,
17.049300595280002
],
[
10.567176655734002,
5.624208883062001,
13.764394603919001
],
[
10.536704269462,
8.495006471444999,
6.174815848132001
],
[
3.630762763502,
8.024146960986998,
4.874322784509
],
[
4.406924995224,
3.670612257675,
10.718633715943001
],
[
1.2559860303789998,
0.3588664437739999,
9.949037738980001
],
[
9.411952992083,
6.712169347252,
3.7400795364179995
],
[
4.191441649958,
2.823588420862,
3.2468805927999997
],
[
5.35894067511,
0.475790058452,
14.299600596327002
],
[
7.822056028022999,
4.294805235018,
10.690723190604
],
[
4.9411113770710005,
6.353865075266,
16.127678877821
],
[
3.9303372842060003,
6.029022680095,
14.699925934500001
],
[
8.499400236498,
0.9104000390129999,
13.512566215491
],
[
5.084009081555998,
0.5393397926440001,
13.235180738467001
],
[
11.351407244645998,
8.873862255940999,
5.527592395798
],
[
0.6202623768479999,
0.6435124548939999,
9.099108134575
],
[
4.548455585267,
6.791984658524,
15.190223359134
],
[
5.794227461934,
5.519539485337999,
4.973989820585
],
[
9.944401084645,
6.162840379657,
13.038320035156
],
[
6.335935538066,
3.4150075146620003,
13.412899179415
],
[
8.492702708833999,
8.067778962349,
12.746338829442001
],
[
2.0528337931519998,
2.626236546474,
15.436187180942
],
[
3.854772648319999,
2.9155164611829996,
2.2063860908699997
],
[
8.046499216913,
6.043115496348999,
6.962177259262999
],
[
5.516585027016999,
6.653495013746,
9.967967079836
],
[
8.27539035168,
6.019030538817,
16.180502909130002
],
[
2.1857619153549996,
2.7717066203429996,
5.348568964844
],
[
10.077329206847999,
6.308310453526,
2.950701819058
],
[
0.778755755354,
0.060684744059,
12.859296604202
],
[
4.083663783087,
2.891431503651,
11.424711740737
],
[
3.5999829151380003,
5.449835652977001,
7.924720959532
],
[
8.530180084862,
3.484711347023,
10.462168040468
],
[
7.581707414733,
2.142562341476,
3.196665640866
],
[
7.046153918443999,
8.395207207356,
5.151708261533
],
[
6.613577972982999,
2.281051986254,
8.418921920164001
],
[
11.509900623152,
8.291034545106,
9.287780865425
],
[
3.637460291166,
0.866768037651,
5.640550170558001
],
[
9.590181211286,
6.622060198507,
16.362315194306003
],
[
2.599009424351,
1.478693989239,
4.820436428351
],
[
8.353547171255999,
0.939487173417,
2.931281153404
],
[
5.470133963925001,
7.66162334457,
7.1340816679020005
],
[
3.7766158287439997,
7.995059826582999,
15.455607846596
],
[
2.539981788714,
2.312486801493,
2.024573805694
],
[
9.531153575648998,
7.455853010761,
13.566452571648998
],
[
6.660029036074999,
1.2729236554299999,
11.252807332098001
]
] | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}] | [
"Ta",
"Ta",
"Si",
"Si",
"Si",
"Si",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N"
] | 2019-10-22 19:57:27 | [
0.2222222222222222,
0.6481481481481481,
0.07407407407407407,
0.037037037037037035,
0.018518518518518517
] | [
[
0.77915724,
-0.05792935,
-0.00921718
],
[
-0.05792926,
0.69069269,
0.11630446
],
[
-0.0092172,
0.11630442,
1.05959962
]
] | -592.556624 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00339742,
-0.0010321,
0.00001254
],
[
-0.00339742,
0.0010321,
-0.00001254
],
[
-0.00290555,
0.00254696,
0.00174389
],
[
0.00290555,
-0.00254696,
-0.00174389
],
[
-0.00101331,
-0.0036951,
0.00012659
],
[
0.00101331,
0.0036951,
-0.00012659
],
[
0.02199775,
-0.00096403,
-0.00213912
],
[
-0.00736485,
0.00909386,
0.00036917
],
[
0.00319926,
0.00827604,
-0.00261086
],
[
-0.00319926,
-0.00827604,
0.00261086
],
[
-0.0058276,
0.00143678,
-0.01174405
],
[
-0.00342446,
-0.01455441,
0.00861178
],
[
-0.01290845,
-0.00863254,
-0.00338824
],
[
-0.01492127,
-0.01998829,
-0.01242779
],
[
0.0114193,
-0.00207807,
-0.01519952
],
[
0.00294331,
0.00160781,
-0.00629744
],
[
-0.00596704,
0.00894634,
-0.00589073
],
[
-0.00447066,
0.00631979,
0.01214569
],
[
0.00758415,
-0.00993617,
-0.00257265
],
[
0.0058276,
-0.00143678,
0.01174405
],
[
0.00176811,
0.01660133,
-0.00475872
],
[
0.01069033,
-0.00444573,
0.00110095
],
[
-0.00762274,
-0.00308291,
-0.00754012
],
[
-0.0073824,
-0.00658526,
0.00348921
],
[
0.01018502,
0.00104325,
-0.01038782
],
[
0.00736485,
-0.00909386,
-0.00036917
],
[
-0.0016978,
-0.00240776,
0.02933679
],
[
-0.00365335,
0.0022431,
0.01355189
],
[
0.00255756,
-0.00303746,
-0.01493013
],
[
-0.01018502,
-0.00104325,
0.01038782
],
[
0.00596704,
-0.00894634,
0.00589073
],
[
-0.00821704,
0.00815804,
0.00752127
],
[
-0.00227363,
0.00703322,
0.00589222
],
[
-0.00246498,
-0.01022976,
0.00564954
],
[
0.00365335,
-0.0022431,
-0.01355189
],
[
-0.00625779,
-0.01307948,
0.00381166
],
[
-0.00482509,
-0.00368477,
-0.00571729
],
[
0.00762274,
0.00308291,
0.00754012
],
[
0.0073824,
0.00658526,
-0.00348921
],
[
0.00821704,
-0.00815804,
-0.00752127
],
[
-0.00204585,
0.01723218,
0.00446771
],
[
0.0107598,
0.00366708,
0.00256179
],
[
-0.0107598,
-0.00366708,
-0.00256179
],
[
-0.00814938,
0.00703133,
0.00204269
],
[
0.00482509,
0.00368477,
0.00571729
],
[
0.00813004,
0.00152715,
-0.02078569
],
[
0.01492127,
0.01998829,
0.01242779
],
[
0.0016978,
0.00240776,
-0.02933679
],
[
-0.0114193,
0.00207807,
0.01519952
],
[
0.00246498,
0.01022976,
-0.00564954
],
[
-0.00294331,
-0.00160781,
0.00629744
],
[
-0.02199775,
0.00096403,
0.00213912
],
[
-0.00813004,
-0.00152715,
0.02078569
],
[
0.00814938,
-0.00703133,
-0.00204269
],
[
0.00204585,
-0.01723218,
-0.00446771
],
[
0.00190243,
-0.00855692,
0.01352847
],
[
-0.00255756,
0.00303746,
0.01493013
],
[
-0.00758415,
0.00993617,
0.00257265
],
[
-0.01069033,
0.00444573,
-0.00110095
],
[
-0.00074113,
-0.00530376,
0.00993311
],
[
0.00192344,
-0.0052159,
0.00298828
],
[
0.03002903,
-0.00797739,
-0.01080452
],
[
-0.00635165,
-0.00086095,
-0.00953647
],
[
-0.03002903,
0.00797739,
0.01080452
],
[
0.01290845,
0.00863254,
0.00338824
],
[
-0.00190243,
0.00855692,
-0.01352847
],
[
0.01197953,
-0.00752368,
0.02058754
],
[
0.00635165,
0.00086095,
0.00953647
],
[
0.00625779,
0.01307948,
-0.00381166
],
[
0.00342446,
0.01455441,
-0.00861178
],
[
-0.00176811,
-0.01660133,
0.00475872
],
[
0.00447066,
-0.00631979,
-0.01214569
],
[
0.00227363,
-0.00703322,
-0.00589222
],
[
0.00074113,
0.00530376,
-0.00993311
],
[
-0.00192344,
0.0052159,
-0.00298828
],
[
-0.01197953,
0.00752368,
-0.02058754
],
[
0.00160314,
-0.00760335,
-0.00351901
],
[
0.00580645,
-0.00296984,
-0.00254556
],
[
0.0026473,
-0.00036178,
0.00366588
],
[
0.00192257,
0.00171731,
-0.0042185
],
[
-0.00187316,
0.00343982,
0.00452952
],
[
-0.0096648,
-0.00046502,
-0.00128789
],
[
0.00187316,
-0.00343982,
-0.00452952
],
[
0.00136788,
-0.00031658,
-0.00096995
],
[
0.00021317,
-0.00299987,
0.00019563
],
[
-0.00299461,
0.00118531,
0.00106754
],
[
-0.0001333,
-0.00195888,
0.00527541
],
[
0.00681526,
0.00109219,
-0.00331718
],
[
0.00299461,
-0.00118531,
-0.00106754
],
[
0.0096648,
0.00046502,
0.00128789
],
[
-0.00021317,
0.00299987,
-0.00019563
],
[
-0.00580645,
0.00296984,
0.00254556
],
[
0.0001333,
0.00195888,
-0.00527541
],
[
-0.00292362,
-0.00224751,
-0.00065222
],
[
0.00292362,
0.00224751,
0.00065222
],
[
-0.00192257,
-0.00171731,
0.0042185
],
[
-0.00160314,
0.00760335,
0.00351901
],
[
-0.00681526,
-0.00109219,
0.00331718
],
[
-0.0026473,
0.00036178,
-0.00366588
],
[
-0.00136788,
0.00031658,
0.00096995
],
[
-0.00164878,
-0.00068307,
0.00209039
],
[
0.00247118,
0.00156476,
0.00080035
],
[
-0.00653741,
-0.00105986,
0.00134182
],
[
-0.00122526,
0.00132546,
0.00226933
],
[
0.00653741,
0.00105986,
-0.00134182
],
[
0.00164878,
0.00068307,
-0.00209039
],
[
-0.00247118,
-0.00156476,
-0.00080035
],
[
0.00122526,
-0.00132546,
-0.00226933
]
] | 0 | -0.640667 | pbe | true | e12b932680a4a2572efd7f25a0649b19_2_Ta2Si4H70C24N8 |
[
"B",
"Ca",
"H",
"Mg",
"O"
] | 104 | A22B22C6DE | B6CaH22MgO22 | B12 Ca2 H44 Mg2 O44 | 5 | [
1,
1,
1
] | 3 | [
[
6.05424026,
3.72954754,
-0.03529363
],
[
-6.05424026,
3.72954754,
0.03529363
],
[
-0.01341837,
0,
19.46448331
]
] | mp-720718 | [
[
-0.010063777499999748,
5.862295342616014,
14.598362482499999
],
[
-0.0033545924999999178,
1.5967997373839853,
4.8661208275
],
[
-0.006709185,
0,
9.732241655
],
[
0,
0,
0
],
[
-4.867843323765926,
4.040409653734146,
12.681670410414624
],
[
4.847715768765926,
4.040409653734146,
16.515054554585372
],
[
4.854424953765926,
3.4186854262658533,
6.782812899585376
],
[
-4.861134138765926,
3.4186854262658533,
2.9494287554146235
],
[
-1.1783203427820543,
1.1166383188462263,
12.506198236723744
],
[
1.1581927877820544,
1.1166383188462263,
16.690526728276254
],
[
1.1649019727820547,
6.342456761153773,
6.958285073276254
],
[
-1.1716111577820543,
6.342456761153774,
2.7739565817237457
],
[
0.6638549521561078,
2.7237339943510372,
12.947522481563425
],
[
-0.6839825071561076,
2.7237339943510372,
16.249202483436573
],
[
-0.6772733221561081,
4.735361085648963,
6.516960828436573
],
[
0.6705641371561081,
4.735361085648963,
3.2152808265634256
],
[
-3.6876771123187044,
3.879388937491498,
10.984197185395953
],
[
3.667549557318704,
3.879388937491498,
18.212527779604045
],
[
3.674258742318704,
3.5797061425085017,
8.480286124604046
],
[
-3.6809679273187044,
3.5797061425085017,
1.2519555303959533
],
[
-3.480583082729892,
2.5497617529571817,
13.329898685857724
],
[
3.4604555277298923,
2.5497617529571817,
15.866826279142273
],
[
3.4671647127298924,
4.909333327042818,
6.134584624142273
],
[
-3.473873897729892,
4.909333327042818,
3.5976570308577256
],
[
2.0448830742230393,
4.173084615217582,
13.125773674712391
],
[
-2.0650106292230395,
4.173084615217582,
16.070951290287606
],
[
-2.058301444223039,
3.2860104647824184,
6.338709635287606
],
[
2.0515922592230393,
3.2860104647824184,
3.3935320197123926
],
[
3.764305140933771,
4.2701231532287105,
14.049508104649915
],
[
-3.7844326959337713,
4.2701231532287105,
15.147216860350083
],
[
-3.7777235109337717,
3.1889719267712895,
5.414975205350084
],
[
3.771014325933771,
3.1889719267712895,
4.317266449649916
],
[
-1.6433510583976865,
1.8583490649302188,
10.603329310514622
],
[
1.6232235033976867,
1.858349064930219,
18.593395654485374
],
[
1.6299326883976868,
5.600746015069781,
8.861153999485376
],
[
-1.6366418733976869,
5.600746015069781,
0.8710876555146232
],
[
-1.0440253334778966,
5.529271474194204,
11.438510777187872
],
[
1.0238977784778966,
5.529271474194205,
17.758214187812126
],
[
1.0306069634778963,
1.929823605805795,
8.025972532812126
],
[
-1.037316148477896,
1.929823605805795,
1.706269122187873
],
[
-1.155947344707736,
4.879561990031916,
9.993527075886968
],
[
1.1358197897077362,
4.879561990031916,
19.20319788911303
],
[
1.1425289747077365,
2.579533089968084,
9.47095623411303
],
[
-1.1492381597077366,
2.579533089968084,
0.26128542088696827
],
[
-2.670777882370968,
5.219032083012812,
13.08558233080786
],
[
2.6506503273709683,
5.219032083012812,
16.111142634192138
],
[
2.6573595123709683,
2.2400629969871875,
6.378900979192138
],
[
-2.6640686973709684,
2.2400629969871875,
3.3533406758078614
],
[
-1.5617652304850007,
4.02960552746552,
12.968888583811239
],
[
1.5416376754850007,
4.02960552746552,
16.22783638118876
],
[
1.5483468604850006,
3.4294895525344793,
6.495594726188758
],
[
-1.5550560454850004,
3.4294895525344793,
3.236646928811241
],
[
1.3736273081575217,
4.497322452840135,
10.776933266991898
],
[
-1.3937548631575216,
4.497322452840135,
18.4197916980081
],
[
-1.3870456781575216,
2.9617726271598652,
8.687550043008102
],
[
1.380336493157522,
2.9617726271598652,
1.0446916119918979
],
[
2.84200063798237,
4.00046463317078,
10.58290124492025
],
[
-2.86212819298237,
4.00046463317078,
18.613823720079747
],
[
-2.85541900798237,
3.45863044682922,
8.881582065079748
],
[
2.84870982298237,
3.4586304468292206,
0.8506595899202511
],
[
5.832652619141292,
3.839497473230806,
12.877293928505766
],
[
-5.852780174141293,
3.839497473230806,
16.31943103649423
],
[
-5.846070989141293,
3.619597606769194,
6.58718938149423
],
[
5.8393618041412925,
3.619597606769194,
3.1450522735057684
],
[
-4.58338935494647,
3.629136484034875,
11.267533620831378
],
[
4.563261799946471,
3.6291364840348757,
17.92919134416862
],
[
4.569970984946471,
3.829958595965125,
8.19694968916862
],
[
-4.57668016994647,
3.829958595965125,
1.5352919658313786
],
[
-4.1176992249661515,
3.2210986595310787,
13.667312507579716
],
[
4.09757166996615,
3.2210986595310787,
15.529412457420282
],
[
4.1042808549661505,
4.237996420468922,
5.797170802420282
],
[
-4.1109900399661505,
4.237996420468922,
3.935070852579718
],
[
1.6041626967908338,
1.7285957563986687,
12.853227534392763
],
[
-1.6242902517908338,
1.7285957563986687,
16.343497430607233
],
[
-1.6175810667908344,
5.7304993236013315,
6.611255775607233
],
[
1.6108718817908338,
5.730499323601331,
3.120985879392765
],
[
-0.6837618181240074,
2.4994597415797597,
12.807721339033922
],
[
0.6636342631240076,
2.4994597415797597,
16.389003625966076
],
[
0.6703434481240074,
4.959635338420241,
6.656761970966078
],
[
-0.6770526331240072,
4.959635338420241,
3.0754796840339225
],
[
1.0509736670200118,
4.042136956381822,
13.171233863083055
],
[
-1.0711012220200118,
4.042136956381822,
16.02549110191694
],
[
-1.064392037020012,
3.416958123618178,
6.293249446916943
],
[
1.0576828520200119,
3.416958123618178,
3.438992208083057
],
[
3.586363522662868,
4.661996335489164,
13.161074085642001
],
[
-3.6064910776628682,
4.661996335489164,
16.035650879358
],
[
-3.599781892662868,
2.7970987445108357,
6.303409224357998
],
[
3.5930727076628677,
2.7970987445108357,
3.4288324306420006
],
[
-1.392862672787787,
0.9999944072132516,
11.00610155308522
],
[
1.3727351177877871,
0.9999944072132516,
18.19062341191478
],
[
1.3794443027877872,
6.459100672786748,
8.458381756914779
],
[
-1.3861534877877866,
6.459100672786748,
1.273859898085221
],
[
-0.7272553997234361,
5.617974436157959,
10.49490245583835
],
[
0.7071278447234364,
5.617974436157959,
18.701822509161648
],
[
0.7138370297234364,
1.8411206438420415,
8.96958085416165
],
[
-0.7205462147234365,
1.8411206438420415,
0.7626608008383493
],
[
-1.7007919155200728,
5.016892620300484,
13.004677753698038
],
[
1.6806643605200733,
5.016892620300484,
16.192047211301958
],
[
1.6873735455200736,
2.442202459699516,
6.459805556301959
],
[
-1.6940827305200732,
2.442202459699516,
3.2724360986980403
],
[
1.952814597432947,
4.003938482931437,
10.154971830676638
],
[
-1.9729421524329471,
4.003938482931438,
19.041753134323358
],
[
-1.9662329674329475,
3.4551565970685627,
9.309511479323358
],
[
1.9595237824329474,
3.4551565970685627,
0.4227301756766403
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}] | [
"Ca",
"Ca",
"Mg",
"Mg",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2014-02-27 00:44:11 | [
0.11538461538461539,
0.019230769230769232,
0.4230769230769231,
0.019230769230769232,
0.4230769230769231
] | [] | -621.563707 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [] | 0 | -0.723271 | pbe | true | 2f8a297f31d6992a39b3fc270c89dfaf_15_Ca2Mg2B12H44O44 |
[
"B",
"Ca",
"H",
"Na",
"O"
] | 160 | A20B9C8D2E | B9Ca2H8NaO20 | Na4 Ca8 B36 H32 O80 | 5 | [
1,
1,
1
] | 3 | [
[
12.61101173,
0,
0
],
[
0,
10.74578377,
-0.00882198
],
[
0,
1.88216029,
11.41691305
]
] | agm005262394 | [
[
4.486455826139727,
5.9395198264218685,
5.6267851931134985
],
[
10.791961691139727,
1.3155323485781316,
5.785716866886501
],
[
8.124555903860271,
6.688424233578131,
5.781305876886501
],
[
1.8190500388602724,
11.312411711421866,
5.622374203113499
],
[
4.6793296484192854,
12.026427751392115,
9.915059122422106
],
[
10.984835513419286,
5.974408193607885,
1.488620957577893
],
[
7.931682081580714,
0.6015163086078856,
1.493031947577893
],
[
1.6261762165807143,
6.653535866392114,
9.919470112422106
],
[
5.037836624870781,
2.0823178177167256,
3.908754801212503
],
[
11.343342489870782,
5.172734357283274,
7.503747258787498
],
[
7.573175105129217,
10.545626242283275,
7.499336268787498
],
[
1.2676692401292184,
7.455209702716725,
3.904343811212503
],
[
5.213039266963677,
1.8130522841132348,
0.7083772173796175
],
[
11.518545131963677,
5.441999890886765,
10.704124842620383
],
[
7.397972463036322,
10.814891775886766,
10.699713852620382
],
[
1.0924665980363226,
7.185944169113235,
0.7039662273796174
],
[
0.8237709593818988,
4.220717429819263,
4.874286865383269
],
[
7.129276824381899,
3.0343347451807365,
6.53821519461673
],
[
11.787240770618101,
8.407226630180736,
6.533804204616731
],
[
5.481734905618101,
9.593609314819263,
4.8698758753832685
],
[
3.5511364324822248,
3.626661378984569,
1.2458524286127355
],
[
9.856642297482225,
3.628390796015431,
10.166649631387264
],
[
9.059875297517776,
9.00128268101543,
10.162238641387264
],
[
2.754369432517775,
8.999553263984568,
1.2414414386127355
],
[
6.02218031774772,
7.40097718936812,
0.6253275272117912
],
[
12.327686182747719,
10.599858755631878,
10.77835255278821
],
[
6.58883141225228,
5.226966870631879,
10.782763542788208
],
[
0.2833255472522796,
2.0280853043681213,
0.6297385172117912
],
[
3.331564593929787,
8.725261081064446,
5.654305379665664
],
[
9.637070458929786,
9.275574863935553,
5.749374700334336
],
[
9.279447136070212,
3.9026829789355526,
5.753785690334336
],
[
2.973941271070213,
3.3523691960644464,
5.658716369665664
],
[
1.572726082794634,
7.504763932382984,
6.936852553568642
],
[
7.878231947794634,
10.496072012617015,
4.466827526431358
],
[
11.038285647205365,
5.123180127617015,
4.471238516431358
],
[
4.732779782205366,
2.131872047382984,
6.941263543568642
],
[
8.454701471591703,
7.784661593941003,
1.0743080838563923
],
[
2.149195606591702,
10.216174351058996,
10.329371996143607
],
[
4.156310258408298,
4.843282466058996,
10.333782986143607
],
[
10.461816123408298,
2.411769708941003,
1.0787190738563923
],
[
9.738001682429903,
7.827102854770166,
7.894903155309349
],
[
3.4324958174299036,
10.173733090229833,
3.5087769246906513
],
[
2.873010047570096,
4.800841205229832,
3.5131879146906515
],
[
9.178515912570097,
2.454210969770167,
7.899314145309348
],
[
2.7014079754362323,
9.39662453866225,
8.033569866535414
],
[
9.006913840436233,
8.604211406337749,
3.370110213464586
],
[
9.909603754563767,
3.2313195213377486,
3.3745212034645857
],
[
3.6040978895637674,
4.023732653662251,
8.037980856535414
],
[
11.138446463998896,
7.306005063482571,
9.803005816132767
],
[
4.8329405989988965,
10.694830881517428,
1.6006742638672318
],
[
1.4725652660011033,
5.321938996517429,
1.6050852538672318
],
[
7.778071131001104,
1.9331131784825704,
9.807416806132768
],
[
3.9734101069756447,
6.321292574071871,
2.6417096191266074
],
[
10.278915971975644,
11.679543370928126,
8.761970460873393
],
[
8.637601623024356,
6.306651485928128,
8.766381450873393
],
[
2.332095758024355,
0.9484006890718717,
2.646120609126607
],
[
6.819687205770369,
6.84416359842797,
3.0196024249792717
],
[
0.5141813407703693,
11.156672346572028,
8.384077655020729
],
[
5.791324524229631,
5.783780461572029,
8.388488645020729
],
[
12.09683038922963,
1.4712717134279714,
3.024013414979272
],
[
10.785110632907287,
7.136217616569194,
4.239735046306621
],
[
4.479604767907287,
10.864618328430806,
7.163945033693378
],
[
1.8259010970927125,
5.491726443430805,
7.168356023693378
],
[
8.131406962092711,
1.7633257315691941,
4.2441460363066215
],
[
4.116568420482845,
6.864436736687906,
0.33117076102108967
],
[
10.422074285482845,
11.136399208312094,
11.07250931897891
],
[
8.494443309517155,
5.763507323312094,
11.07692030897891
],
[
2.1889374445171548,
1.4915448516879057,
0.33558175102108967
],
[
6.297933456896604,
7.950353646597867,
8.346492770460856
],
[
12.603439321896603,
10.050482298402132,
3.0571873095391444
],
[
6.313078273103396,
4.677590413402132,
3.061598299539144
],
[
0.0075724081033958,
2.5774617615978674,
8.350903760460856
],
[
6.724079216431603,
5.250754687507344,
7.2401016856101315
],
[
0.418573351431603,
2.004297487492656,
4.172400374389868
],
[
5.886932513568397,
7.377189372492655,
4.167989384389868
],
[
12.192438378568395,
10.623646572507344,
7.235690695610132
],
[
5.534379952415338,
8.522650659511667,
7.124201653582323
],
[
11.839885817415338,
9.478185285488333,
4.279478426417678
],
[
7.076631777584661,
4.105293400488333,
4.283889416417678
],
[
0.7711259125846619,
3.1497587745116666,
7.128612643582322
],
[
3.5734818841666116,
3.901273059036084,
4.430913585084769
],
[
9.878987749166612,
3.3537791159639165,
6.98158847491523
],
[
9.037529845833387,
8.726671000963917,
6.977177484915231
],
[
2.732023980833388,
9.274164944036082,
4.426502595084769
],
[
3.217368099411118,
9.726707960143154,
6.795611538139957
],
[
9.522873964411119,
8.274127984856845,
4.608068541860044
],
[
9.393643630588882,
2.9012360998568463,
4.6124795318600444
],
[
3.0881377655888818,
4.353816075143153,
6.800022528139956
],
[
2.7468163192623263,
4.315712049056189,
2.115676987399416
],
[
9.052322184262326,
2.939340125943811,
9.296825072600583
],
[
9.864195410737674,
8.312232010943811,
9.292414082600583
],
[
3.5586895457376735,
9.68860393405619,
2.1112659973994163
],
[
0.4865338414243384,
8.21835076405507,
6.202684215114396
],
[
6.7920397064243385,
9.78248518094493,
5.200995864885604
],
[
12.124477888575662,
4.409593295944928,
5.205406854885604
],
[
5.818972023575661,
2.845458879055071,
6.207095205114396
],
[
4.374142407892582,
2.8893012683808066,
8.180902775792894
],
[
10.679648272892582,
4.365750906619193,
3.2315992842071064
],
[
8.236869322107419,
9.738642791619194,
3.227188294207106
],
[
1.931363457107418,
8.262193153380805,
8.176491785792894
],
[
4.8242127700007975,
10.42945707769169,
4.012227754028483
],
[
11.129718635000797,
7.571378867308309,
7.3914523259715175
],
[
7.786798959999202,
2.1984869823083093,
7.395863315971518
],
[
1.4812930949992016,
5.05656519269169,
4.016638744028483
],
[
3.6055721168350043,
2.0847927047171297,
6.012816427761345
],
[
9.911077981835005,
5.17025947028287,
5.399685632238655
],
[
9.005439613164995,
10.54315135528287,
5.395274642238655
],
[
2.6999337481649954,
7.457684589717129,
6.008405437761345
],
[
4.813681314105075,
8.522529738387137,
5.4668633500695645
],
[
11.119187179105074,
9.478306206612864,
5.936816729930436
],
[
7.797330415894924,
4.105414321612863,
5.941227719930436
],
[
1.4918245508949246,
3.1496378533871368,
5.471274340069565
],
[
1.1345822066997133,
6.169879889809668,
7.3996317767444255
],
[
7.440088071699714,
1.0851722851903325,
4.012870283255574
],
[
11.476429523300286,
6.458064170190332,
4.008459293255574
],
[
5.170923658300286,
11.542771774809665,
7.395220786744425
],
[
1.927889627816272,
8.892568070734129,
10.930953302925763
],
[
8.233395492816273,
9.10826787426587,
0.47272677707423655
],
[
10.683122102183727,
3.7353759892658704,
0.47713776707423655
],
[
4.3776162371837275,
3.519676185734129,
10.935364292925764
],
[
0.2466039205260445,
4.833737596018023,
11.0290240917731
],
[
6.552109785526044,
2.4213145789819768,
0.3834779682268983
],
[
12.364407809473954,
7.794206463981976,
0.3790669782268983
],
[
6.058901944473956,
10.206629481018023,
11.0246131017731
],
[
2.9591770551974323,
10.222730560619869,
9.105513307394025
],
[
9.264682920197432,
7.7781053843801295,
2.2981667726059745
],
[
9.651834674802569,
2.4052134993801304,
2.3025777626059747
],
[
3.3463288098025674,
4.8498386756198695,
9.109924297394025
],
[
0.7263313466994673,
5.931773150806995,
1.3487962887468006
],
[
7.031837211699467,
12.069062794193004,
10.0548837912532
],
[
11.884680383300532,
6.696170909193003,
10.0592947812532
],
[
5.579174518300532,
0.5588812658069962,
1.3532072787468006
],
[
3.3659608762031277,
5.7007785972313085,
11.299173406414724
],
[
9.671466741203128,
1.5542735777686907,
0.1133286535852763
],
[
9.245050853796872,
6.9271654627686905,
0.1089176635852763
],
[
2.939544988796872,
11.073670482231309,
11.294762416414724
],
[
3.48772334720921,
6.149018078904716,
3.477532956160749
],
[
9.79322921220921,
11.851817866095283,
7.926147123839252
],
[
9.12328838279079,
6.4789259810952835,
7.930558113839251
],
[
2.8177825177907896,
0.7761261939047162,
3.4819439461607486
],
[
4.497581260687933,
2.721002729456508,
1.683820818307285
],
[
10.803087125687933,
4.534049445543491,
9.728681241692714
],
[
8.113430469312066,
9.906941330543493,
9.724270251692714
],
[
1.8079246043120665,
8.093894614456508,
1.679409828307285
],
[
7.139491617773082,
7.120800116402052,
1.3795583073685822
],
[
0.8339857527730814,
10.880035828597947,
10.024121772631418
],
[
5.471520112226918,
5.5071439435979475,
10.028532762631418
],
[
11.777025977226918,
1.747908231402052,
1.3839692973685822
],
[
5.958291040671781,
8.786368371363691,
7.980271889810874
],
[
12.26379690567178,
9.214467573636307,
3.4234081901891256
],
[
6.652720689328219,
3.8415756886363073,
3.4278191801891253
],
[
0.3472148243282191,
3.413476486363692,
7.984682879810874
],
[
4.855210510723021,
6.719722658415999,
0.9569629592489138
],
[
11.160716375723021,
11.281113286583999,
10.446717120751085
],
[
7.755801219276979,
5.908221401583999,
10.451128110751085
],
[
1.450295354276979,
1.3468307734160005,
0.9613739492489138
],
[
6.582535616866311,
6.713448913738075,
3.986309633108723
],
[
0.2770297518663117,
11.287387031261924,
7.417370446891277
],
[
6.028476113133689,
5.914495146261923,
7.421781436891277
],
[
12.333981978133687,
1.3405570287380761,
3.9907206231087233
]
] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}] | [
"Na",
"Na",
"Na",
"Na",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.225,
0.05,
0.2,
0.025,
0.5
] | [
[
0.45779034,
0,
0
],
[
0,
0.74722546,
0.09407633
],
[
0,
0.0940764,
0.41389114
]
] | -1,106.01915 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00084661,
0.00097247,
0.00256347
],
[
0.00084661,
-0.00097247,
-0.00256347
],
[
-0.00084661,
-0.00097247,
-0.00256347
],
[
-0.00084661,
0.00097247,
0.00256347
],
[
-0.00016729,
0.00150428,
-0.00018174
],
[
-0.00016729,
-0.00150428,
0.00018174
],
[
0.00016729,
-0.00150428,
0.00018174
],
[
0.00016729,
0.00150428,
-0.00018174
],
[
-0.00059738,
-0.00023572,
0.00155729
],
[
-0.00059738,
0.00023572,
-0.00155729
],
[
0.00059738,
0.00023572,
-0.00155729
],
[
0.00059738,
-0.00023572,
0.00155729
],
[
-0.00131095,
0.00001625,
0.00045903
],
[
-0.00131095,
-0.00001625,
-0.00045903
],
[
0.00131095,
-0.00001625,
-0.00045903
],
[
0.00131095,
0.00001625,
0.00045903
],
[
0.00105673,
-0.00177079,
0.00060154
],
[
0.00105673,
0.00177079,
-0.00060154
],
[
-0.00105673,
0.00177079,
-0.00060154
],
[
-0.00105673,
-0.00177079,
0.00060154
],
[
-0.00037362,
-0.00036339,
0.00023063
],
[
-0.00037362,
0.00036339,
-0.00023063
],
[
0.00037362,
0.00036339,
-0.00023063
],
[
0.00037362,
-0.00036339,
0.00023063
],
[
0.0002838,
0.00133395,
-0.00212809
],
[
0.0002838,
-0.00133395,
0.00212809
],
[
-0.0002838,
-0.00133395,
0.00212809
],
[
-0.0002838,
0.00133395,
-0.00212809
],
[
0.00000838,
0.0017734,
-0.00078352
],
[
0.00000838,
-0.0017734,
0.00078352
],
[
-0.00000838,
-0.0017734,
0.00078352
],
[
-0.00000838,
0.0017734,
-0.00078352
],
[
0.00191141,
0.00059153,
0.00069273
],
[
0.00191141,
-0.00059153,
-0.00069273
],
[
-0.00191141,
-0.00059153,
-0.00069273
],
[
-0.00191141,
0.00059153,
0.00069273
],
[
0.00033164,
0.00122464,
-0.0019443
],
[
0.00033164,
-0.00122464,
0.0019443
],
[
-0.00033164,
-0.00122464,
0.0019443
],
[
-0.00033164,
0.00122464,
-0.0019443
],
[
-0.00151664,
-0.00038076,
0.00008872
],
[
-0.00151664,
0.00038076,
-0.00008872
],
[
0.00151664,
0.00038076,
-0.00008872
],
[
0.00151664,
-0.00038076,
0.00008872
],
[
0.00097779,
-0.00153896,
-0.00029605
],
[
0.00097779,
0.00153896,
0.00029605
],
[
-0.00097779,
0.00153896,
0.00029605
],
[
-0.00097779,
-0.00153896,
-0.00029605
],
[
0.00166218,
-0.00280495,
0.00086305
],
[
0.00166218,
0.00280495,
-0.00086305
],
[
-0.00166218,
0.00280495,
-0.00086305
],
[
-0.00166218,
-0.00280495,
0.00086305
],
[
-0.00059885,
-0.00077447,
0.00211856
],
[
-0.00059885,
0.00077447,
-0.00211856
],
[
0.00059885,
0.00077447,
-0.00211856
],
[
0.00059885,
-0.00077447,
0.00211856
],
[
0.00076544,
0.0008229,
-0.00043229
],
[
0.00076544,
-0.0008229,
0.00043229
],
[
-0.00076544,
-0.0008229,
0.00043229
],
[
-0.00076544,
0.0008229,
-0.00043229
],
[
0.00114516,
-0.00273575,
-0.00065601
],
[
0.00114516,
0.00273575,
0.00065601
],
[
-0.00114516,
0.00273575,
0.00065601
],
[
-0.00114516,
-0.00273575,
-0.00065601
],
[
0.00215887,
-0.00095346,
0.00265524
],
[
0.00215887,
0.00095346,
-0.00265524
],
[
-0.00215887,
0.00095346,
-0.00265524
],
[
-0.00215887,
-0.00095346,
0.00265524
],
[
0.0009218,
-0.00142962,
-0.00148533
],
[
0.0009218,
0.00142962,
0.00148533
],
[
-0.0009218,
0.00142962,
0.00148533
],
[
-0.0009218,
-0.00142962,
-0.00148533
],
[
-0.00088707,
0.00015122,
0.00241216
],
[
-0.00088707,
-0.00015122,
-0.00241216
],
[
0.00088707,
-0.00015122,
-0.00241216
],
[
0.00088707,
0.00015122,
0.00241216
],
[
0.00046045,
0.00087843,
0.00299723
],
[
0.00046045,
-0.00087843,
-0.00299723
],
[
-0.00046045,
-0.00087843,
-0.00299723
],
[
-0.00046045,
0.00087843,
0.00299723
],
[
0.00048796,
0.00000827,
0.00151453
],
[
0.00048796,
-0.00000827,
-0.00151453
],
[
-0.00048796,
-0.00000827,
-0.00151453
],
[
-0.00048796,
0.00000827,
0.00151453
],
[
0.00043296,
-0.00179088,
0.00202945
],
[
0.00043296,
0.00179088,
-0.00202945
],
[
-0.00043296,
0.00179088,
-0.00202945
],
[
-0.00043296,
-0.00179088,
0.00202945
],
[
0.00122804,
0.00006927,
-0.00270344
],
[
0.00122804,
-0.00006927,
0.00270344
],
[
-0.00122804,
-0.00006927,
0.00270344
],
[
-0.00122804,
0.00006927,
-0.00270344
],
[
-0.00324474,
-0.0002384,
0.00175752
],
[
-0.00324474,
0.0002384,
-0.00175752
],
[
0.00324474,
0.0002384,
-0.00175752
],
[
0.00324474,
-0.0002384,
0.00175752
],
[
-0.00042297,
-0.00041607,
0.00044932
],
[
-0.00042297,
0.00041607,
-0.00044932
],
[
0.00042297,
0.00041607,
-0.00044932
],
[
0.00042297,
-0.00041607,
0.00044932
],
[
0.00024093,
-0.00222066,
0.00306603
],
[
0.00024093,
0.00222066,
-0.00306603
],
[
-0.00024093,
0.00222066,
-0.00306603
],
[
-0.00024093,
-0.00222066,
0.00306603
],
[
0.00111508,
0.00063106,
-0.00055558
],
[
0.00111508,
-0.00063106,
0.00055558
],
[
-0.00111508,
-0.00063106,
0.00055558
],
[
-0.00111508,
0.00063106,
-0.00055558
],
[
0.00252073,
0.00111943,
-0.00110484
],
[
0.00252073,
-0.00111943,
0.00110484
],
[
-0.00252073,
-0.00111943,
0.00110484
],
[
-0.00252073,
0.00111943,
-0.00110484
],
[
0.00268661,
-0.00000822,
-0.00041285
],
[
0.00268661,
0.00000822,
0.00041285
],
[
-0.00268661,
0.00000822,
0.00041285
],
[
-0.00268661,
-0.00000822,
-0.00041285
],
[
0.00147009,
0.0011309,
0.00137316
],
[
0.00147009,
-0.0011309,
-0.00137316
],
[
-0.00147009,
-0.0011309,
-0.00137316
],
[
-0.00147009,
0.0011309,
0.00137316
],
[
0.00029217,
0.00044738,
0.00203899
],
[
0.00029217,
-0.00044738,
-0.00203899
],
[
-0.00029217,
-0.00044738,
-0.00203899
],
[
-0.00029217,
0.00044738,
0.00203899
],
[
0.00051652,
-0.00291854,
-0.00210711
],
[
0.00051652,
0.00291854,
0.00210711
],
[
-0.00051652,
0.00291854,
0.00210711
],
[
-0.00051652,
-0.00291854,
-0.00210711
],
[
0.00150785,
0.00055988,
-0.00093675
],
[
0.00150785,
-0.00055988,
0.00093675
],
[
-0.00150785,
-0.00055988,
0.00093675
],
[
-0.00150785,
0.00055988,
-0.00093675
],
[
-0.00118804,
-0.00017427,
-0.00046589
],
[
-0.00118804,
0.00017427,
0.00046589
],
[
0.00118804,
0.00017427,
0.00046589
],
[
0.00118804,
-0.00017427,
-0.00046589
],
[
0.00160681,
-0.00289748,
-0.00455881
],
[
0.00160681,
0.00289748,
0.00455881
],
[
-0.00160681,
0.00289748,
0.00455881
],
[
-0.00160681,
-0.00289748,
-0.00455881
],
[
-0.00096685,
-0.00208786,
-0.00079221
],
[
-0.00096685,
0.00208786,
0.00079221
],
[
0.00096685,
0.00208786,
0.00079221
],
[
0.00096685,
-0.00208786,
-0.00079221
],
[
0.00126089,
0.00175572,
-0.00138472
],
[
0.00126089,
-0.00175572,
0.00138472
],
[
-0.00126089,
-0.00175572,
0.00138472
],
[
-0.00126089,
0.00175572,
-0.00138472
],
[
-0.00166539,
0.00001802,
-0.00541254
],
[
-0.00166539,
-0.00001802,
0.00541254
],
[
0.00166539,
-0.00001802,
0.00541254
],
[
0.00166539,
0.00001802,
-0.00541254
],
[
-0.00105794,
0.00066274,
-0.00439989
],
[
-0.00105794,
-0.00066274,
0.00439989
],
[
0.00105794,
-0.00066274,
0.00439989
],
[
0.00105794,
0.00066274,
-0.00439989
],
[
0.00018738,
-0.00154023,
-0.00246541
],
[
0.00018738,
0.00154023,
0.00246541
],
[
-0.00018738,
0.00154023,
0.00246541
],
[
-0.00018738,
-0.00154023,
-0.00246541
]
] | 0 | 0 | pbe | true | b351987acd85d5d6da1cfc9d4496ce81_14_Na4Ca8B36H32O80 |
[
"B",
"Ca",
"Mn",
"O",
"Y"
] | 52 | A15B4C3D3E | B4Ca3Mn3O15Y | B8 Ca6 Mn6 O30 Y2 | 5 | [
1,
1,
1
] | 3 | [
[
10.64383461,
0.02849126,
0
],
[
-5.29723305,
9.23941564,
0
],
[
0,
0,
6.03610614
]
] | mp-726398 | [
[
0.21304012699376834,
2.4398845821120094,
1.509026535
],
[
2.603466380940917,
1.2801747849264151,
4.527079605
],
[
3.1305005173580276,
8.24575717114434,
1.509026535
],
[
5.109767186014008,
6.366216162677363,
4.527079605
],
[
5.337167002609962,
3.086840760229394,
4.527079605
],
[
8.279604223209622,
1.643588962409453,
4.527079605
],
[
-3.369437811699063,
7.8410374378825285,
1.509026535
],
[
0.03375166915223724,
6.172111382076956,
1.509026535
],
[
8.004095300145952,
4.6287076578832425,
0.005245859124151201
],
[
2.6818804114288586,
4.645591065840966,
0.014203863163341001
],
[
2.6818804114288586,
4.645591065840966,
3.003849206836659
],
[
-0.004193686622222534,
9.250852863864411,
0.012177602693204401
],
[
-0.004193686622222534,
9.250852863864411,
3.0058754673067956
],
[
8.004095300145952,
4.6287076578832425,
3.012807210875849
],
[
-1.7950466349961083,
7.119054856406056,
4.527079605
],
[
-5.2619436380991145,
9.218678223602833,
0.0458663182817724
],
[
-5.2619436380991145,
9.218678223602833,
2.972186751718228
],
[
0.09293758610327096,
4.1935659614569785,
4.527079605
],
[
1.6838438334959058,
7.241193039262956,
4.527079605
],
[
3.6451270378938796,
2.0523327164112066,
1.509026535
],
[
5.265883132254875,
5.1083633047270975,
1.509026535
],
[
7.067690093056663,
2.161940293079812,
1.509026535
],
[
-1.925635432343076,
6.4651534810762055,
5.767666375465833
],
[
-1.925635432343076,
6.4651534810762055,
3.2864928345341675
],
[
-1.444600465915616,
4.403518994411886,
1.509026535
],
[
-1.5395905596402943,
8.464078111102134,
4.527079605
],
[
-1.1887977339031994,
3.6980430892335634,
4.527079605
],
[
-0.8593428512935637,
8.324797114938791,
1.509026535
],
[
0.7131004957705259,
4.441355257754145,
5.761072352035312
],
[
0.7131004957705259,
4.441355257754145,
3.293086857964688
],
[
1.1488713397624997,
7.647849947965746,
5.7639638883206175
],
[
1.1488713397624997,
7.647849947965746,
3.2901953216793824
],
[
1.309472700762051,
0.5142610655301421,
0.1555406163747918
],
[
1.309472700762051,
0.5142610655301421,
2.8625124536252082
],
[
2.286023016257254,
5.800381082382239,
1.509026535
],
[
2.6016592173385074,
2.9650481818795407,
1.509026535
],
[
2.7650390297309646,
6.399916563032612,
4.527079605
],
[
3.042967047193421,
3.5621467482472173,
4.527079605
],
[
4.165962501004995,
1.6140175983059297,
2.7246843078297553
],
[
4.165962501004995,
1.6140175983059297,
0.2933687621702448
],
[
4.643320113430973,
4.851877440068935,
2.7213614313996852
],
[
4.643320113430973,
4.851877440068935,
0.29669163860031483
],
[
5.304923614476468,
7.8681766639438,
0.14647347953659082
],
[
5.304923614476468,
7.8681766639438,
2.8715795904634094
],
[
6.071000519078303,
0.8597835182537664,
4.527079605
],
[
6.574730602578368,
5.612403581331342,
1.509026535
],
[
6.788625813658864,
0.8009060132583244,
1.509026535
],
[
6.875624647990351,
4.845275445974202,
4.527079605
],
[
7.196229002969525,
2.8364285768335793,
2.721432114202585
],
[
7.196229002969525,
2.8364285768335793,
0.29662095579741543
],
[
9.56722167902755,
0.7896135157849358,
0.1023413345488404
],
[
9.56722167902755,
0.7896135157849358,
2.9157117354511595
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Y",
"Y",
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2014-01-19 07:44:57 | [
0.15384615384615385,
0.11538461538461539,
0.11538461538461539,
0.5769230769230769,
0.038461538461538464
] | [] | -403.234388 | [
0.002,
0.002,
0.002,
0.002,
0.008,
0.002,
0.006,
0.016,
3.899,
3.891,
3.892,
3.895,
3.897,
3.899,
0.014,
0,
0,
0.014,
0.014,
0.015,
0.013,
0.015,
-0.02,
-0.02,
-0.05,
0.057,
0.06,
-0.05,
-0.02,
-0.02,
-0.02,
-0.021,
0.001,
0.001,
-0.051,
0.065,
0.055,
-0.051,
-0.02,
-0.02,
-0.018,
-0.018,
0.001,
0.001,
-0.056,
0.059,
0.065,
-0.054,
-0.018,
-0.018,
0.001,
0.001
] | [] | 23.32 | 2.854254 | pbe | true | 2a14606d4a4961d49aa9d4b5245a9a32_6_Ca6Y2Mn6B8O30 |
[
"C",
"Mn",
"N",
"P",
"Se"
] | 5 | ABCDE | CMnNPSe | Mn1 P1 C1 Se1 N1 | 5 | [
1,
1,
1
] | 3 | [
[
5.13750155,
0,
-0.25983931
],
[
0,
2.77253895,
0
],
[
-2.71886217,
0,
5.53924265
]
] | agm002047025 | [
[
-0.37249242783643827,
1.386269475,
4.130503236642057
],
[
-1.7421466995860109,
1.386269475,
5.177236526805476
],
[
4.958902886820531,
0,
-0.07523527689397437
],
[
3.6448592602305623,
1.386269475,
1.6932362402547714
],
[
0.5554709598358766,
0,
4.195436201614543
]
] | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}] | [
"P",
"C",
"Mn",
"Se",
"N"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.2,
0.2
] | [
[
0.48700953,
0,
0.21655391
],
[
0,
0.14352095,
0
],
[
0.21655367,
0,
0.42818293
]
] | -34.45006 | [
0.036,
-0.176,
2.857,
0.007,
0.016
] | [
[
-0.0008089,
0,
-0.00108725
],
[
0.00286033,
0,
-0.00101246
],
[
-0.0077584,
0,
0.0018
],
[
0.00540143,
0,
-0.00042953
],
[
0.00030554,
0,
0.00072924
]
] | 2.91112 | 1.422449 | pbe | true | b82383da6da2e3edb2d0335061aa1bb9_6_Mn1P1C1Se1N1 |
[
"Ca",
"Hf",
"Na",
"O",
"P"
] | 126 | A24B8C6D3E | Ca3HfNa8O24P6 | Ca9 Hf3 Na24 O72 P18 | 5 | [
1,
1,
1
] | 3 | [
[
9.39486446,
0,
0
],
[
-4.69743223,
8.13619089,
0
],
[
0,
0,
22.90328175
]
] | mp-2714953 | [
[
1.272913990605506,
8.133262918984416,
5.789413231541415
],
[
1.7097234222923319,
2.9671836316643816,
5.789413231541415
],
[
-2.982637412897838,
5.171935229351202,
5.789413231541415
],
[
3.100992036392026,
5.200212235341762,
16.963266386081738
],
[
7.65045233268769,
2.85054702307506,
16.963266386081738
],
[
3.3408523209202867,
0.085431631583178,
16.963266386081738
],
[
1.19976585776588,
2.7316767046387977,
13.218936195020769
],
[
-2.9316042273051846,
5.731324877021004,
13.218936195020769
],
[
1.7318524618359934,
7.809372062149309,
13.218936195020769
],
[
-1.7209416890210516,
7.815430513971729,
2.125514785330095
],
[
2.93140970663654,
5.718854781329628,
2.125514785330095
],
[
-1.2104539253187994,
2.738088348507753,
2.125514785330095
],
[
5.9681281400808235,
5.5394378593187055,
20.928990692113448
],
[
6.510652908309219,
0.1979216304854112,
20.928990692113448
],
[
1.6135015493132676,
2.398839536386773,
20.928990692113448
],
[
7.806728481036864,
2.475381077632084,
9.301903349858287
],
[
2.9378015966205457,
0.13767549644031932,
9.301903349858287
],
[
3.3477525200459,
5.523142452118487,
9.301903349858287
],
[
0,
0,
11.352138941634031
],
[
0,
0,
0.1641837784545975
],
[
4.69743692743223,
2.7120609179363697,
18.937755786388248
],
[
4.69743692743223,
2.7120609179363697,
7.399769768223563
],
[
-0.000004697432229860965,
5.42412997206363,
4.079584535759572
],
[
-0.000004697432229860965,
5.42412997206363,
15.000298023593933
],
[
0,
0,
7.91177927369652
],
[
0,
0,
19.38496961746228
],
[
0,
0,
14.919564871556455
],
[
0,
0,
3.48313108854
],
[
4.69743692743223,
2.7120609179363697,
15.594509239530181
],
[
4.69743692743223,
2.7120609179363697,
4.17544965701646
],
[
-0.000004697432229860965,
5.42412997206363,
0.36764966253707254
],
[
-0.000004697432229860965,
5.42412997206363,
11.711244534914265
],
[
-0.000004697432229860965,
5.42412997206363,
7.37919277280091
],
[
4.69743692743223,
2.7120609179363697,
22.495803738565314
],
[
4.69743692743223,
2.7120609179363697,
11.12563464643923
],
[
-0.000004697432229860965,
5.42412997206363,
18.76369588381023
],
[
-1.7988729352545523,
8.11003303628865,
5.715519686532938
],
[
3.2254992156981004,
5.639043955860897,
5.715519686532938
],
[
-1.426626280443549,
2.5233047878504524,
5.715519686532938
],
[
1.3978664864869856,
2.5641584736330474,
17.270573688323356
],
[
-3.175738987265455,
5.643523823926841,
17.270573688323356
],
[
1.7778725007784697,
8.064699482440112,
17.270573688323356
],
[
7.502113388603221,
2.7102698982357545,
13.388735629127648
],
[
3.2935476282115506,
0.28403548167471565,
13.388735629127648
],
[
3.2966497654819205,
5.14187737389864,
13.388735629127648
],
[
6.057831668200249,
5.125177598011189,
1.8301586445384452
],
[
6.107060006381493,
0.32736623077377086,
1.8301586445384452
],
[
1.9274191077149487,
2.683638925024151,
1.8301586445384452
],
[
2.820099775283361,
5.357936852011311,
21.013572740649018
],
[
-1.4673819540601858,
3.014944536703042,
21.013572740649018
],
[
-1.3527320544428316,
7.899508608838446,
21.013572740649018
],
[
1.4246211345218516,
7.997146723528165,
9.638306294136653
],
[
1.515980366579386,
2.903859495243694,
9.638306294136653
],
[
-2.9406155933979274,
5.371383697419031,
9.638306294136653
],
[
2.0135197522882877,
0.08063030261517119,
6.976779135026782
],
[
3.76050015369803,
6.35211656737564,
6.976779135026782
],
[
8.318276643090718,
1.7034441013710981,
6.976779135026782
],
[
1.1442460137273864,
1.7157163249000296,
18.520337979706877
],
[
5.611163218774777,
6.287386659892977,
18.520337979706877
],
[
7.336887457497837,
0.1330879052069928,
18.520337979706877
],
[
2.640621881766479,
7.786605454162819,
16.01590420108744
],
[
0.7256552910986822,
1.956042643237396,
16.01590420108744
],
[
-3.3662771728651615,
6.529733682599785,
16.01590420108744
],
[
3.5538659347162938,
6.442886516525565,
4.427694263471633
],
[
-0.8946616217141257,
1.8370096009833339,
4.427694263471633
],
[
-2.6592044539251356,
7.992485743853011,
4.427694263471633
],
[
6.7405117019792975,
2.8231700425207524,
14.713839349696523
],
[
3.772122869341752,
0.8871517854922797,
14.713839349696523
],
[
3.579676210975641,
4.425860925796078,
14.713839349696523
],
[
5.757924248398867,
4.340644659185759,
3.1008070643528853
],
[
5.577588227962209,
0.9793601318296477,
3.1008070643528853
],
[
2.7567983059356163,
2.816177962793704,
3.1008070643528853
],
[
2.9457305803788523,
2.6458625093599717,
0.5795125768075501
],
[
5.51596059464098,
4.262182244633228,
0.5795125768075501
],
[
5.630619607276859,
1.2281379998159105,
0.5795125768075501
],
[
3.795976430205692,
1.2113345688565205,
12.208964224837764
],
[
3.848499876173313,
4.2431117454442475,
12.208964224837764
],
[
6.44783433499472,
2.681736520870251,
12.208964224837764
],
[
2.007522446611602,
5.563515614467119,
22.28216146833568
],
[
-0.8830568502615221,
3.6158677302662063,
22.28216146833568
],
[
-1.1244798295697365,
7.093006652819474,
22.28216146833568
],
[
1.1716933920932098,
7.141670105513562,
10.886950386009781
],
[
0.9015798120051808,
3.55063964381535,
10.886950386009781
],
[
-2.0732871554721144,
5.58008008550007,
10.886950386009781
],
[
-2.075275061817528,
5.083182486008636,
8.391284899775513
],
[
0.7423613800044215,
7.391840482570648,
8.391284899775513
],
[
1.3328997304393835,
3.797366866249697,
8.391284899775513
],
[
-1.095961812450051,
3.9709181641622915,
19.80086114944783
],
[
-0.7105445441268965,
7.099862532711024,
19.80086114944783
],
[
1.8064922642802572,
5.201609219317575,
19.80086114944783
],
[
5.514375023366065,
6.590058574972692,
9.502275000576338
],
[
7.647403135478551,
0.0655729795826838,
9.502275000576338
],
[
0.9305185311553849,
1.4805593354446245,
9.502275000576338
],
[
-0.9193979240427274,
1.594280177304697,
20.827749483531385
],
[
-2.8570461601817243,
8.135272720858064,
20.827749483531385
],
[
3.776443943301484,
6.542828963199148,
20.827749483531385
],
[
8.31947068338926,
1.3937371474764366,
13.29314466015331
],
[
1.7447087231833143,
0.23444971038133738,
13.29314466015331
],
[
4.028117283427426,
6.508004032142226,
13.29314466015331
],
[
5.319173461920027,
6.481721043814988,
1.7430922770314552
],
[
7.6511809514008835,
0.2887912479737385,
1.7430922770314552
],
[
1.1219424176020574,
1.3656785168493648,
1.7430922770314552
],
[
5.522080456324546,
1.1423257572228984,
17.149113004546756
],
[
2.92568457018326,
2.7827662880943747,
17.149113004546756
],
[
5.644545755788885,
4.211090708491836,
17.149113004546756
],
[
3.8719212732720933,
4.223197279174247,
5.710419812785665
],
[
6.4188772958588185,
2.671410230116481,
5.710419812785665
],
[
3.8015122131657804,
1.2415752445183812,
5.710419812785665
],
[
3.6611325982518244,
4.011430211289415,
21.046424291859946
],
[
6.340875963936445,
2.959842102538608,
21.046424291859946
],
[
4.0903022201084225,
1.164910439981087,
21.046424291859946
],
[
5.467855130659996,
1.2980652246771958,
9.81263256188142
],
[
3.087671574791737,
2.7518570616270823,
9.81263256188142
],
[
5.536784076844958,
4.0862604675048315,
9.81263256188142
],
[
1.0068475772038776,
3.9174090402598463,
1.73754556025724
],
[
-1.8082895958000997,
5.3055308328697315,
1.73754556025724
],
[
0.8014277853765641,
7.049450124423221,
1.73754556025724
],
[
-0.7880325406551743,
7.00302656508115,
13.270581492137296
],
[
1.761373850480008,
5.317133773336051,
13.270581492137296
],
[
-0.9733554021215234,
3.952229577773688,
13.270581492137296
],
[
-0.904386245916672,
6.836370038052561,
5.770399614131018
],
[
1.6752219099467172,
5.501227296508636,
5.770399614131018
],
[
-0.7708497563267354,
3.9347925816296936,
5.770399614131018
],
[
0.7213038717267444,
3.993790054458897,
17.449552070657184
],
[
-1.5993697472182133,
5.514628416523555,
17.449552070657184
],
[
0.878051783194779,
6.763971445208438,
17.449552070657184
]
] | [{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Hf",
"Hf",
"Hf",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2022-06-30 15:30:26 | [
0.07142857142857142,
0.023809523809523808,
0.19047619047619047,
0.5714285714285714,
0.14285714285714285
] | [
[
1.33659952,
6e-8,
0
],
[
-6e-8,
1.33659939,
0
],
[
0,
0,
-1.75115319
]
] | -851.495949 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.01006092,
0.00851582,
-0.00459947
],
[
0.00234445,
-0.01297092,
-0.00459947
],
[
-0.01240538,
0.00445511,
-0.00459947
],
[
-0.01138126,
0.09374983,
-0.13022418
],
[
0.08688036,
-0.03701846,
-0.13022418
],
[
-0.07549911,
-0.05673137,
-0.13022418
],
[
-0.03057533,
-0.04623189,
-0.11525532
],
[
-0.02475033,
0.04959496,
-0.11525532
],
[
0.05532566,
-0.00336307,
-0.11525532
],
[
0.07616928,
-0.03364227,
0.01143525
],
[
-0.0672197,
-0.04914339,
0.01143525
],
[
-0.00894958,
0.08278566,
0.01143525
],
[
0.05740677,
0.01406233,
-0.08631206
],
[
-0.01652505,
-0.05674688,
-0.08631206
],
[
-0.04088172,
0.04268456,
-0.08631206
],
[
0.00642522,
0.0681822,
-0.20849327
],
[
0.05583491,
-0.03965551,
-0.20849327
],
[
-0.06226013,
-0.0285267,
-0.20849327
],
[
0,
0,
0.00835478
],
[
0,
0,
-0.08376745
],
[
0,
0,
-0.02333167
],
[
0,
0,
0.05602101
],
[
0,
0,
-0.07537645
],
[
0,
0,
0.04626664
],
[
0,
0,
-0.01995116
],
[
0,
0,
-0.01991176
],
[
0,
0,
-0.0079776
],
[
0,
0,
-0.06875441
],
[
0,
0,
-0.01492978
],
[
0,
0,
-0.0036116
],
[
0,
0,
-0.00154886
],
[
0,
0,
0.0095528
],
[
0,
0,
0.02058576
],
[
0,
0,
-0.09166833
],
[
0,
0,
0.03580092
],
[
0,
0,
0.02860144
],
[
0.12978973,
-0.01286539,
-0.04445013
],
[
-0.07603662,
-0.1059685,
-0.04445013
],
[
-0.05375311,
0.11883389,
-0.04445013
],
[
-0.03851903,
-0.0173163,
-0.18514527
],
[
0.00426316,
0.04201661,
-0.18514527
],
[
0.03425587,
-0.02470031,
-0.18514527
],
[
0.0958725,
-0.03748896,
-0.03467357
],
[
-0.08040264,
-0.06428353,
-0.03467357
],
[
-0.01546985,
0.1017725,
-0.03467357
],
[
0.10392225,
-0.08554584,
0.21278508
],
[
-0.126046,
-0.04722638,
0.21278508
],
[
0.02212375,
0.13277222,
0.21278508
],
[
-0.29289135,
-0.15082166,
0.37637171
],
[
0.01583028,
0.32906217,
0.37637171
],
[
0.27706107,
-0.17824051,
0.37637171
],
[
-0.01318333,
0.01131102,
-0.17406437
],
[
0.01638729,
0.00576158,
-0.17406437
],
[
-0.00320397,
-0.0170726,
-0.17406437
],
[
0.01949453,
-0.13641078,
0.08715144
],
[
-0.12788247,
0.05132263,
0.08715144
],
[
0.10838794,
0.08508814,
0.08715144
],
[
-0.01254743,
0.08091006,
0.13650806
],
[
0.07634389,
-0.02958864,
0.13650806
],
[
-0.06379646,
-0.05132142,
0.13650806
],
[
-0.04447366,
0.09745097,
0.09955545
],
[
0.10663185,
-0.01021017,
0.09955545
],
[
-0.06215819,
-0.0872408,
0.09955545
],
[
0.04302445,
-0.05512758,
-0.02275977
],
[
-0.06925412,
-0.00969647,
-0.02275977
],
[
0.02622967,
0.06482406,
-0.02275977
],
[
0.10979413,
-0.12133796,
0.18112209
],
[
-0.15997882,
-0.03441552,
0.18112209
],
[
0.0501847,
0.15575348,
0.18112209
],
[
-0.03002944,
0.22582428,
-0.106363
],
[
0.2105843,
-0.08690588,
-0.106363
],
[
-0.18055486,
-0.1389184,
-0.106363
],
[
-0.02719672,
0.0179817,
-0.09218202
],
[
0.02917097,
0.01456221,
-0.09218202
],
[
-0.00197424,
-0.0325439,
-0.09218202
],
[
0.0628388,
-0.09116721,
0.14395775
],
[
-0.11037252,
-0.00883639,
0.14395775
],
[
0.04753373,
0.1000036,
0.14395775
],
[
0.32132788,
-0.0985193,
-0.16041864
],
[
-0.24598416,
-0.22901844,
-0.16041864
],
[
-0.07534372,
0.32753774,
-0.16041864
],
[
0.01457712,
0.06377606,
0.15073476
],
[
0.04794313,
-0.04451219,
0.15073476
],
[
-0.06252025,
-0.01926387,
0.15073476
],
[
-0.07790054,
0.06972146,
0.11964006
],
[
0.09933083,
0.03260311,
0.11964006
],
[
-0.02143029,
-0.10232457,
0.11964006
],
[
0.03235282,
-0.0617518,
0.02697912
],
[
-0.06965504,
0.00285754,
0.02697912
],
[
0.03730222,
0.05889426,
0.02697912
],
[
-0.01900149,
0.00898985,
0.03086099
],
[
0.01728618,
0.01196085,
0.03086099
],
[
0.00171531,
-0.0209507,
0.03086099
],
[
0.04761992,
-0.22061687,
-0.02587807
],
[
-0.21486979,
0.06906838,
-0.02587807
],
[
0.16724987,
0.1515485,
-0.02587807
],
[
0.02463244,
0.00140406,
-0.08522719
],
[
-0.01110027,
-0.02203435,
-0.08522719
],
[
-0.01353218,
0.02063029,
-0.08522719
],
[
-0.05722472,
0.08141606,
-0.05864917
],
[
0.09912074,
0.00885003,
-0.05864917
],
[
-0.04189602,
-0.09026609,
-0.05864917
],
[
-0.01595206,
-0.00216604,
0.03867608
],
[
0.00610018,
0.01489791,
0.03867608
],
[
0.00985188,
-0.01273187,
0.03867608
],
[
-0.05484709,
0.03407964,
0.1149512
],
[
0.05693738,
0.03045915,
0.1149512
],
[
-0.00209029,
-0.06453879,
0.1149512
],
[
0.02460121,
-0.00395289,
-0.10042701
],
[
-0.01572391,
-0.01932883,
-0.10042701
],
[
-0.0088773,
0.02328172,
-0.10042701
],
[
0.06713486,
0.03917225,
-0.04882704
],
[
0.00035674,
-0.07772661,
-0.04882704
],
[
-0.06749159,
0.03855436,
-0.04882704
],
[
0.00707485,
-0.16335849,
0.1124353
],
[
-0.14501004,
0.07555225,
0.1124353
],
[
0.13793519,
0.08780625,
0.1124353
],
[
-0.03405863,
-0.00223474,
0.10525099
],
[
0.01509398,
0.03061301,
0.10525099
],
[
0.01896465,
-0.02837827,
0.10525099
],
[
0.00777513,
0.02715792,
-0.0871809
],
[
0.01963189,
-0.02031242,
-0.0871809
],
[
-0.02740701,
-0.0068455,
-0.0871809
],
[
0.00643687,
0.02251732,
-0.1087363
],
[
0.01628214,
-0.01683315,
-0.1087363
],
[
-0.02271901,
-0.00568417,
-0.1087363
]
] | 0 | 1.804456 | pbe | true | 74dbd6bacb59345944bde667504b153f_143_Na24Ca9Hf3P18O72 |
[
"Ca",
"Mn",
"O",
"Sr",
"Ti"
] | 144 | A5BCDE | CaMnO5SrTi | Ca16 Mn16 O80 Sr16 Ti16 | 5 | [
1,
1,
1
] | 3 | [
[
-0.0006693,
-0.01293458,
11.12429353
],
[
11.35225951,
-0.00132891,
-0.00061716
],
[
-5.67766806,
15.60130485,
-5.57957954
]
] | mp-1099877 | [
[
2.9033995258685095,
9.589916019999409,
-0.010159912978515625
],
[
-2.7678213478426548,
9.535283028944715,
5.554878692576539
],
[
2.904162395620251,
9.580666678605953,
5.56439603114312
],
[
2.757652050122487,
5.969771516188651,
-0.010273302727211563
],
[
-0.07069483883104999,
13.87721790491731,
-2.7970160589758617
],
[
2.7563397067459543,
5.959390737246116,
5.555576290023837
],
[
8.414925728048665,
5.960364498719155,
5.556857129215507
],
[
5.5824539539432,
13.86741353126812,
2.779128051743454
],
[
-0.09617918665322407,
9.56304309639126,
-2.7678645813244493
],
[
5.616961157715183,
9.577557916349466,
-2.773179795648838
],
[
-0.08101751471681888,
9.572259672082145,
2.7775256833269215
],
[
5.6011066297565835,
9.55744768683063,
2.779068211395344
],
[
0.07818621452496363,
5.964864714592367,
2.7717055066573795
],
[
-2.766621900243191,
13.826775841562359,
-0.004371595819679093
],
[
0.07762425179415608,
5.957928365808251,
8.341105958698531
],
[
-2.765312996271716,
13.846466731810159,
5.5418480576749225
],
[
0.14866063602020316,
1.720492121240206,
2.740912429980262
],
[
-2.718510977702367,
9.494437363896132,
-0.026430434216971836
],
[
5.804893472998663,
1.773860369133725,
2.7098349454819295
],
[
0.14389472640281936,
1.708757321836877,
8.287512018934446
],
[
5.807640884757952,
1.7680783132520814,
8.283181910471546
],
[
8.361871599465747,
6.0122982377804695,
-0.023233023763911877
],
[
5.540397248014488,
13.92030204529687,
-2.824151678471259
],
[
-0.11895956379453926,
13.919430109555211,
2.7271679508704794
],
[
2.6912182619842127,
1.7256273870435364,
-0.05155882867116022
],
[
8.37778427004526,
1.7582840472424035,
-0.055331441569108374
],
[
2.6932368996946012,
1.698379936672646,
5.509292443888993
],
[
8.382859682009661,
1.710148549459545,
5.510301727694807
],
[
5.818850533780132,
6.00932313277527,
2.7166610148731203
],
[
2.9688990862321205,
13.899909323005133,
-0.07196591431377328
],
[
5.808943806497115,
6.008087459464272,
8.29793388417239
],
[
2.956842164873381,
13.915989220025024,
5.508065815226525
],
[
-0.018160400473323905,
0.0685749747820598,
0.0180554908856456
],
[
8.498034156621632,
7.766783082522209,
-2.7568381576936116
],
[
5.688740346127723,
0.030712889260284,
11.106913554923132
],
[
2.852046348668826,
7.749144199112312,
8.325367580792282
],
[
-0.0128563480622977,
0.0408637370961691,
5.5532427890722165
],
[
8.505191612506906,
7.762506213108658,
2.748034526913608
],
[
5.689585467769428,
0.037701329200318996,
5.571678302518865
],
[
2.8463685639217555,
7.755237324815048,
2.765756180440134
],
[
2.835003246379987,
0.0466517590822951,
2.7776419727641333
],
[
-0.015208624903045802,
7.753389921825976,
-0.006944076522701887
],
[
8.517407504681456,
0.0512545084738883,
2.781020930720736
],
[
5.6845588337894295,
7.767476051592879,
-0.007955703897093866
],
[
2.8599513754368857,
0.063384969231439,
8.336983844176695
],
[
0.0027940543903513648,
7.765564468462408,
5.544937856294614
],
[
8.489701959081266,
0.0206385401301816,
8.350386727615774
],
[
5.663233527987644,
7.741348576711044,
5.553634663742318
],
[
-0.4008746432560076,
3.834083931175928,
-0.18822523354543114
],
[
-3.214235871732736,
11.750525976879931,
-2.8911923079759045
],
[
5.379281848362865,
3.8500660581930624,
-0.20234863372949666
],
[
2.5531147575046713,
11.768817198514421,
-2.955987392241832
],
[
-0.37335438974567675,
3.7956552980787985,
5.372085828301256
],
[
-3.1306157374038412,
11.702074825940992,
2.5776339665675674
],
[
5.3447458517473825,
3.8232170356863127,
5.361784838737583
],
[
2.474909782097365,
11.783687389186769,
2.608100440010936
],
[
3.2390704411964197,
3.8288018190455135,
2.582535960766815
],
[
0.3486665078121225,
11.747848552590845,
-0.127956732247385
],
[
8.814707503652876,
3.833543033440414,
2.5516164188044934
],
[
5.995192855752335,
11.723477124885687,
-0.191032001967559
],
[
3.2388453334150102,
3.828489269274596,
8.144771219495656
],
[
0.36683186939534373,
11.7811670839038,
5.350656270559327
],
[
8.82249938313589,
3.8021892381577675,
8.19605637510524
],
[
5.9731405914354045,
11.729053489463872,
5.444133579700341
],
[
-1.431416948164853,
7.5973408592176215,
-1.294949534661681
],
[
-4.249687686999419,
15.437974358372394,
-4.061468755920086
],
[
4.321873129348082,
7.57142126326392,
-1.3453255468816088
],
[
1.4962708838869605,
15.41627534408035,
-4.10817665656216
],
[
-1.3903145665931234,
7.618867714789417,
4.230574758501139
],
[
-4.2028605642417505,
15.45491412055189,
1.4709184506075983
],
[
4.287270430303344,
7.595870801190211,
4.224013186327089
],
[
1.4440114233918804,
15.383929078347059,
1.4947517262660381
],
[
4.207183172287549,
0.3026595472864881,
1.483617256474439
],
[
1.379317865105847,
7.922138496856537,
-1.3272685939485713
],
[
9.909841061842002,
0.2845193681689025,
1.5114670884425598
],
[
7.097088053590773,
7.9114598071202,
-1.2804208536593058
],
[
4.242941348398188,
0.303255443089535,
7.060527561537191
],
[
1.3995965671193402,
7.8937720314697595,
4.235614305507496
],
[
9.87090686212174,
0.2566400060224061,
7.054077883916371
],
[
7.047819855177253,
7.867307720661685,
4.2349931366784075
],
[
-1.4735247188039693,
7.586172854516623,
1.4347379332690708
],
[
-4.327933157779893,
15.42126580252805,
-1.3236251483470782
],
[
4.260273245467153,
7.601290843646434,
1.4738908231778023
],
[
1.421937762140506,
15.410020252828907,
-1.2700756340018882
],
[
-1.4584881842697097,
7.6470679139912985,
7.034919279775487
],
[
-4.301350388550551,
15.45031218444109,
4.265300660128386
],
[
4.242792869514957,
7.597645212913636,
7.03342711398231
],
[
1.3745640308963847,
15.382908691880129,
4.260289141802422
],
[
4.312672662697242,
0.265813856119005,
4.271835651396832
],
[
1.4423975296491147,
7.913862649496465,
1.4463515866025214
],
[
9.966825029911245,
0.2964016163852105,
4.278590782095629
],
[
7.134225769551607,
7.952739027121006,
1.4413870975617484
],
[
4.309191004838037,
0.2752120394486146,
9.81728151252494
],
[
1.451614343228417,
7.893321928016934,
7.0090295083251934
],
[
9.955996064284815,
0.2798340643165275,
9.858096254170205
],
[
7.108166894568751,
7.887833855936184,
7.048542722958549
],
[
0.36359529205836083,
1.9766428143705528,
0.2839423135504127
],
[
-2.647939256279042,
9.75111755918924,
-2.5428257461700223
],
[
6.08354198328178,
1.9576641172517701,
0.24488801928045545
],
[
3.088753560571339,
9.742505390966473,
-2.668599881170363
],
[
0.3832285646546009,
1.9444335313156114,
5.827132860899351
],
[
-2.5975882223828415,
9.717921558369714,
2.9313508372010615
],
[
6.085123827970042,
1.9493041927334924,
5.812584844637023
],
[
3.0446376452810244,
9.757083852978823,
2.894435570211755
],
[
2.5930128205419734,
5.79486204968315,
2.8809417676084212
],
[
-0.31588173018742016,
13.691589331772784,
0.22717280921464972
],
[
8.201747537163364,
5.8005075965559785,
2.8966896360141408
],
[
5.335034159620984,
13.684680333051901,
0.18543254441255705
],
[
2.590156676836595,
5.78595021880099,
8.459974212860132
],
[
-0.3182396593444146,
13.694862293067583,
5.7448733388942985
],
[
8.210742114489376,
5.789096487007246,
8.533676654117418
],
[
5.311575336799324,
13.69314645593512,
5.777415359529789
],
[
2.472980023077399,
1.9669659546380178,
3.059611569160192
],
[
-0.30412897241213516,
9.744851563133418,
0.13791890081408995
],
[
8.10161302440084,
1.954922983827318,
3.0157462247410045
],
[
5.3967647951267645,
9.73754112762142,
0.09869201344980609
],
[
2.476622128317218,
1.9672410108005705,
8.612053468494269
],
[
-0.19842302512092888,
9.762908688700218,
5.6682280617958485
],
[
8.093508644546272,
1.9263292883055843,
8.6297898746077
],
[
5.428401523378886,
9.717133591053038,
5.698800424988893
],
[
0.23947959663487708,
5.798771976631988,
0.11476192086370612
],
[
-2.533353802870119,
13.69996521466717,
-2.6167740705095306
],
[
5.988216837349232,
5.8080359486526865,
0.2185051601267489
],
[
3.208822387053193,
13.706611710027119,
-2.5349028894110006
],
[
0.19910147594350755,
5.793498887490921,
5.679600583779701
],
[
-2.482377724350205,
13.685540796458072,
2.8898248589791744
],
[
5.888542952417882,
5.788780803823423,
5.790815171854071
],
[
3.1445792334511946,
13.689146486263763,
3.061310954390921
],
[
-0.6008287366033895,
3.739542458910692,
3.3000568400827848
],
[
-3.4000248009738754,
11.574731795258595,
0.51170892866807
],
[
5.210136873551947,
3.8845816850297883,
3.2641440946838642
],
[
2.3163406799197888,
11.850109965689226,
0.5406662299123809
],
[
-0.5694638648435407,
3.722589594533,
8.873015592883574
],
[
-3.4576121966329083,
11.695129125586528,
6.192051220561179
],
[
5.2094984608118775,
3.8824726105358374,
8.82568370507422
],
[
2.3075049250857624,
11.854793446918244,
6.092255122577339
],
[
3.428372795138726,
3.7393298302415476,
0.5118293145706102
],
[
0.6399705747296841,
11.723658291293681,
-2.175615498873985
],
[
8.974764273011727,
3.877370004714429,
0.46106412128833224
],
[
6.170972146395556,
11.861435783421367,
-2.2505145673397324
],
[
3.3985191752239654,
3.719172051183121,
6.071645929861148
],
[
0.5084111811767176,
11.844643404912606,
3.2766369979768464
],
[
9.053297710917487,
3.735824154380905,
6.125363451057792
],
[
6.329274345193905,
11.726038673832434,
3.400413717209311
]
] | [{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}] | [
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2018-06-02 02:59:30 | [
0.1111111111111111,
0.1111111111111111,
0.5555555555555556,
0.1111111111111111,
0.1111111111111111
] | [
[
-1.56508891,
-0.00508378,
-0.01445519
],
[
-0.00508545,
-2.22414589,
0.05034854
],
[
-0.01445287,
0.05035105,
-1.46216043
]
] | -1,091.930275 | [
0.004,
0.004,
0.003,
0.004,
0.005,
0.004,
0.004,
0.005,
0.004,
0.003,
0.003,
0.004,
0.004,
0.004,
0.004,
0.005,
0.007,
0.005,
0.006,
0.007,
0.006,
0.005,
0.006,
0.006,
0.007,
0.006,
0.007,
0.007,
0.005,
0.006,
0.005,
0.006,
0.054,
0.052,
0.054,
0.052,
0.054,
0.053,
0.055,
0.052,
0.055,
0.053,
0.053,
0.052,
0.053,
0.052,
0.055,
0.054,
4.539,
4.534,
4.552,
4.548,
4.539,
4.541,
4.546,
4.54,
4.543,
4.544,
4.547,
4.542,
4.542,
4.54,
4.548,
4.54,
0.003,
0.002,
0.003,
0.002,
0.003,
0.002,
0.003,
0.002,
0.003,
0.003,
0.002,
0.003,
0.003,
0.003,
0.002,
0.003,
0.003,
0.002,
0.003,
0.002,
0.003,
0.002,
0.003,
0.002,
0.003,
0.003,
0.003,
0.003,
0.002,
0.003,
0.003,
0.003,
0.012,
0.013,
0.013,
0.013,
0.012,
0.013,
0.012,
0.014,
0.014,
0.013,
0.014,
0.012,
0.015,
0.014,
0.013,
0.012,
0.013,
0.013,
0.012,
0.013,
0.012,
0.014,
0.012,
0.013,
0.013,
0.012,
0.014,
0.013,
0.013,
0.012,
0.014,
0.013,
0.072,
0.075,
0.07,
0.074,
0.073,
0.078,
0.07,
0.074,
0.072,
0.076,
0.072,
0.078,
0.073,
0.076,
0.072,
0.077
] | [
[
-0.03631767,
-0.01979627,
-0.00736279
],
[
-0.02830579,
0.00466451,
-0.0174023
],
[
-0.02275775,
-0.031801,
0.00519275
],
[
0.0255124,
-0.00640434,
-0.01822585
],
[
0.01551104,
-0.04386469,
0.00431888
],
[
-0.01322552,
0.00029517,
-0.02575062
],
[
0.0217835,
0.02433133,
-0.02688261
],
[
0.03698338,
-0.01607667,
0.02134268
],
[
0.04596312,
0.00029563,
-0.00043724
],
[
-0.01304916,
-0.03770425,
-0.01958828
],
[
0.02202012,
-0.03043962,
-0.00441774
],
[
0.01513085,
-0.00903757,
0.0188221
],
[
-0.01108243,
0.00155209,
-0.0011027
],
[
-0.00660593,
0.01094862,
0.01514355
],
[
-0.01947217,
0.00038488,
-0.03790117
],
[
-0.03205972,
-0.03327538,
-0.01665661
],
[
0.05315988,
0.04782055,
-0.01404709
],
[
0.03635523,
-0.00584783,
-0.01042342
],
[
0.01197626,
0.01875294,
-0.08949874
],
[
0.03474249,
0.05459838,
-0.06192964
],
[
0.04314908,
0.01219935,
-0.06604839
],
[
-0.04296528,
0.03081258,
-0.04208584
],
[
-0.02927193,
-0.00053326,
-0.05439685
],
[
-0.05287288,
-0.01691121,
-0.04638922
],
[
-0.01172392,
0.04932493,
-0.04901063
],
[
-0.06099343,
-0.00217543,
-0.06461003
],
[
-0.02858596,
0.04726319,
-0.04108179
],
[
-0.02639453,
0.03953894,
-0.0494803
],
[
0.0299017,
0.00946617,
-0.07320152
],
[
0.04147533,
-0.01777986,
-0.05652961
],
[
0.02186146,
0.01431803,
-0.05545347
],
[
0.04194585,
-0.02017533,
-0.0042914
],
[
0.0251284,
0.00737025,
-0.00722431
],
[
-0.02952365,
-0.01064961,
-0.01060717
],
[
0.00193706,
-0.03262538,
0.00218768
],
[
-0.02885437,
-0.01956362,
-0.02839055
],
[
0.00072651,
0.01624289,
-0.00498862
],
[
-0.01837276,
0.01494164,
-0.02840084
],
[
0.01820198,
0.01548602,
0.00423722
],
[
-0.03151161,
-0.03102789,
-0.01166047
],
[
-0.0101765,
0.01112793,
-0.00312473
],
[
0.02228951,
-0.01907434,
-0.02600935
],
[
-0.00041865,
-0.04376824,
0.00333219
],
[
0.01211262,
-0.01611747,
-0.01419515
],
[
-0.01530704,
0.00330682,
-0.00967941
],
[
0.0213234,
-0.02805502,
-0.0272743
],
[
0.00179082,
-0.00432546,
0.0100526
],
[
0.00694878,
-0.00064716,
-0.01891824
],
[
0.03092544,
0.11133596,
-0.02786905
],
[
-0.01314237,
-0.12370432,
-0.07692218
],
[
0.02324351,
0.1161722,
-0.02235608
],
[
0.0324216,
-0.06269211,
-0.00057846
],
[
-0.00955109,
0.09099821,
0.00426027
],
[
0.01675348,
-0.0778702,
0.03055532
],
[
-0.00020238,
0.07372053,
-0.03377533
],
[
0.01593809,
-0.06926826,
-0.01461502
],
[
-0.00679294,
0.07876981,
-0.01058576
],
[
-0.01196606,
-0.03866433,
-0.0317048
],
[
-0.01984932,
0.10147809,
-0.02726991
],
[
-0.02749746,
-0.02553346,
-0.01637025
],
[
-0.00248097,
0.10689922,
-0.01206371
],
[
0.00883574,
-0.08568026,
0.00910808
],
[
0.00483969,
0.07294652,
-0.00926847
],
[
0.00469778,
-0.06068769,
-0.01518876
],
[
0.01003113,
-0.01606126,
-0.00094657
],
[
0.01515079,
0.00898814,
0.00548892
],
[
0.00058982,
-0.02449534,
0.0077276
],
[
0.00323397,
0.00411319,
0.03159483
],
[
0.00634007,
-0.03926117,
0.0013084
],
[
0.00192811,
0.0163778,
0.01878329
],
[
0.00078621,
-0.03549313,
0.00545494
],
[
0.00103139,
0.00527365,
0.01709758
],
[
-0.02982874,
-0.01056605,
0.00639017
],
[
-0.01095022,
-0.00299386,
-0.00206456
],
[
-0.0102404,
-0.00994187,
0.01724017
],
[
-0.01400691,
-0.03131634,
-0.00091929
],
[
-0.02473837,
-0.00574393,
0.00053053
],
[
-0.01444361,
-0.00625662,
-0.00882998
],
[
-0.0281494,
-0.00485209,
0.01798424
],
[
-0.02196289,
0.01253963,
0.00149171
],
[
-0.01254258,
0.00120924,
-0.0045971
],
[
-0.00460229,
0.02576179,
0.02221304
],
[
-0.0265792,
-0.00774529,
-0.0083529
],
[
-0.00892515,
-0.00121507,
0.00803857
],
[
-0.01677129,
-0.02704495,
0.00505213
],
[
-0.01043013,
0.00975942,
0.01640318
],
[
-0.02700622,
-0.0228654,
-0.01025794
],
[
-0.00113913,
0.00525885,
0.01652947
],
[
0.02910812,
0.00197195,
0.01540155
],
[
0.00132687,
-0.00283828,
0.00123634
],
[
0.02086741,
-0.01158306,
0.01186059
],
[
-0.00589855,
0.00533091,
0.00587929
],
[
0.01993167,
-0.02125525,
-0.00269872
],
[
-0.00354246,
0.00948756,
0.00380372
],
[
0.02057051,
0.0073035,
0.02661216
],
[
0.00498689,
0.02303654,
0.00604901
],
[
0.02259322,
0.02130344,
0.05533501
],
[
-0.00592915,
-0.01349446,
0.03578264
],
[
-0.0164868,
0.00207623,
0.04964634
],
[
-0.02502715,
-0.0152349,
0.00828089
],
[
-0.00491394,
0.01746652,
0.03997121
],
[
-0.00107225,
-0.01384616,
0.02558501
],
[
-0.001138,
0.01104451,
0.06226452
],
[
-0.02335513,
-0.01214258,
0.03775799
],
[
0.00737336,
-0.00860498,
0.01326584
],
[
0.02656295,
0.01600612,
0.04545169
],
[
-0.00229444,
-0.01323794,
0.00688385
],
[
0.01705945,
-0.00095553,
0.0417663
],
[
-0.00454975,
-0.00913395,
-0.00296772
],
[
0.01278195,
0.00644806,
0.04816472
],
[
0.00970233,
-0.01022863,
-0.00028145
],
[
0.03116696,
0.00032182,
0.04235368
],
[
0.00324363,
0.01718246,
0.04456564
],
[
0.02537687,
0.00469953,
0.01360397
],
[
0.0049206,
0.00796994,
0.06199044
],
[
0.02415433,
-0.02353251,
0.00984681
],
[
0.00415222,
0.02227756,
0.04217119
],
[
0.0165204,
-0.00971519,
0.01002598
],
[
-0.00050396,
0.00100023,
0.03306371
],
[
0.00767622,
-0.01808703,
0.00721758
],
[
-0.00274732,
-0.0098663,
0.01448507
],
[
-0.03455405,
0.01098992,
0.04712077
],
[
-0.00222685,
-0.01750065,
0.04450343
],
[
-0.00399351,
0.00112527,
0.02919944
],
[
0.00547802,
-0.00737928,
0.02274932
],
[
-0.02777981,
0.00079523,
0.03216991
],
[
0.01167446,
-0.00365901,
0.02934073
],
[
-0.00884458,
0.0092015,
0.05637699
],
[
-0.03999669,
0.00676735,
0.00546965
],
[
-0.03174149,
-0.00441266,
-0.00308013
],
[
0.00122019,
0.0133064,
-0.00355788
],
[
-0.00013027,
-0.00002881,
0.01007056
],
[
-0.02249727,
0.01293236,
-0.00165801
],
[
0.00016759,
-0.00706978,
0.04034394
],
[
-0.00125177,
0.01010552,
0.00350768
],
[
-0.00862605,
-0.00925835,
0.00065069
],
[
0.03583235,
0.00672588,
0.00194385
],
[
0.02259887,
-0.00441954,
0.01587049
],
[
0.00332865,
0.00750365,
-0.0069826
],
[
-0.01423979,
-0.01145642,
0.00435043
],
[
0.03145847,
0.01435333,
-0.00611363
],
[
0.00698525,
-0.00166847,
-0.01817645
],
[
-0.01008164,
0.00937902,
0.00448414
],
[
0.01357301,
-0.00651779,
0.0283748
]
] | 75.381 | 3.337789 | pbe | true | 2594605f0cbf0b3f08bd837aaf87930f_1_Sr16Ca16Ti16Mn16O80 |
[
"Bi",
"Li",
"Pm"
] | 3 | ABC | BiLiPm | Bi1 Li1 Pm1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.369759598,
3.369759598
],
[
3.369759598,
0,
3.369759598
],
[
3.369759598,
3.369759598,
0
]
] | oqmd-4934785 | [
[
1.68488,
1.68488,
1.68488
],
[
0,
0,
0
],
[
5.054640000000001,
5.054640000000001,
5.054640000000001
]
] | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}] | [
"Bi",
"Li",
"Pm"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
7.30606423,
0,
0
],
[
0,
7.30606423,
0
],
[
0,
0,
7.30606423
]
] | -12.1775 | [
0,
0,
0.001
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.004641 | null | pbe | true | 602f00d8173b2b95648c44b721c1cf52_216_Li1Pm1Bi1 |
[
"Al",
"In",
"Tl"
] | 4 | A2BC | Al2InTl | Al2 Tl1 In1 | 3 | [
1,
1,
1
] | 3 | [
[
3.36985496,
0,
0
],
[
0,
5.43566709,
0
],
[
0,
0,
5.13502748
]
] | agm003876573 | [
[
0,
2.717833545,
2.56751374
],
[
0,
0,
0
],
[
1.68492748,
2.717833545,
0
],
[
1.68492748,
0,
2.56751374
]
] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}] | [
"Tl",
"Al",
"Al",
"In"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
3.1433225,
0,
0
],
[
0,
3.0118454,
0
],
[
0,
0,
3.417503
]
] | -11.487778 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 2.125718 | pbe | true | d1a8a9af98ffd22d4080ed634b97b35f_47_Al2Tl1In1 |
[
"B",
"Cl",
"I",
"Na",
"Zr"
] | 88 | A23B12C5D2E2 | B2Cl23I5Na2Zr12 | Na4 Zr24 B4 I10 Cl46 | 5 | [
1,
1,
1
] | 3 | [
[
13.6584057,
0,
0
],
[
0,
13.46770312,
-0.00462162
],
[
0,
0.00319315,
13.47942385
]
] | agm005255197 | [
[
6.3466367621249,
9.622941384379475,
3.8042290380246793
],
[
7.311768937875099,
9.624537959379476,
10.543940963024678
],
[
13.245300253816593,
10.461898488337344,
3.8141989812101404
],
[
0.413105446183407,
10.463495063337344,
10.55391090621014
],
[
12.272721925030925,
0.7271932164318053,
5.873728258191364
],
[
1.385683774969074,
0.7287897914318053,
12.613440183191365
],
[
2.8358894487127766,
0.9203063379566923,
2.0492118765485126
],
[
10.822516251287222,
0.9219029129566922,
8.788923801548512
],
[
9.315010560782765,
2.1038156803123576,
6.1190471001765365
],
[
4.343395139217233,
2.1054122553123573,
12.858759025176537
],
[
2.563660486688709,
4.626683558637084,
6.115714610015761
],
[
11.09474521331129,
4.628280133637084,
12.855426535015761
],
[
9.604337115062092,
5.815828906975688,
2.0587331807298415
],
[
4.054068584937906,
5.817425481975688,
8.79844510572984
],
[
5.4927352277940775,
6.047866663226655,
5.886521104846629
],
[
8.165670472205923,
6.049463238226655,
12.62623302984663
],
[
12.27525310077525,
7.2807111157031,
0.8700481588681447
],
[
1.38315259922475,
7.2823076907030995,
7.609760083868145
],
[
2.8099854627983847,
7.531369542331951,
4.686836548041713
],
[
10.848420237201616,
7.532966117331951,
11.426548473041713
],
[
9.37164035957582,
8.735179235690394,
0.6089688397203452
],
[
4.2867653404241794,
8.736775810690395,
7.348680764720345
],
[
11.086598384063413,
11.473936794527127,
7.317971083471668
],
[
2.5718073159365877,
11.472340219527126,
0.578259158471668
],
[
4.127780268819666,
12.655227410961182,
11.418837109092678
],
[
9.530625431180333,
12.65363083596118,
4.679125184092677
],
[
5.488034141136194,
12.893035147787813,
0.8756329514150263
],
[
8.170371558863804,
12.894631722787814,
7.615344876415025
],
[
3.4432685063875015,
0.06689163738267799,
13.463578763668362
],
[
10.215137193612497,
0.06529506238267799,
6.7238668386683615
],
[
3.435957025232235,
6.67034405472643,
6.742008347925095
],
[
10.222448674767765,
6.66874747972643,
0.0022964229250944
],
[
1.5747363242975099,
1.7831584724115983,
4.982326026995021
],
[
12.08366937570249,
1.7847550474115983,
11.722037951995022
],
[
8.397625712846741,
4.973778539114147,
4.973790750644907
],
[
5.260779987153257,
4.975375114114147,
11.713502675644907
],
[
12.117910725624276,
8.573318726850978,
8.562063165498067
],
[
1.540494974375724,
8.571722151850977,
1.822351240498066
],
[
5.333197127342772,
11.604450559819453,
8.595980533275357
],
[
8.325208572657228,
11.602853984819452,
1.856268608275358
],
[
11.877306982494217,
13.277714527340422,
3.1070616643950624
],
[
1.781098717505784,
13.27931110234042,
9.846773589395063
],
[
5.001375721745262,
0.26375285797611175,
3.2354117147310935
],
[
8.657029978254737,
0.2653494329761118,
9.975123639731093
],
[
8.493377283086307,
1.334436224683903,
3.832099517860197
],
[
5.165028416913692,
1.336032799683903,
10.571811442860197
],
[
6.682751550970148,
1.5848351212074745,
0.3086976053754254
],
[
6.97565414902985,
1.5864316962074747,
7.048409530375426
],
[
0.5579147316800039,
1.7366725897685498,
1.2968372400754051
],
[
13.100490968319995,
1.7382691647685498,
8.036549165075405
],
[
11.488481537787472,
3.003692932581375,
5.1144866296378355
],
[
2.1699241622125287,
3.0052895075813746,
11.854198554637836
],
[
3.7728037680389455,
3.2415554090925798,
1.59616954924729
],
[
9.885601931961054,
3.2431519840925795,
8.33588147424729
],
[
10.498696349500943,
3.4816180337096276,
1.5858894444421223
],
[
3.159709350499056,
3.4832146087096274,
8.325601369442122
],
[
4.744545109723317,
3.769281053481511,
5.097617660823588
],
[
8.913860590276684,
3.7708776284815113,
11.837329585823587
],
[
7.281466672157193,
5.098350439004369,
1.3259380704686157
],
[
6.376939027842806,
5.099947014004369,
8.065649995468616
],
[
13.449139119987734,
5.118866562354413,
0.2751508156860719
],
[
0.209266580012265,
5.120463137354413,
7.014862740686072
],
[
1.8047019449800108,
5.393923443374148,
3.7989717063217268
],
[
11.853703755019987,
5.395520018374148,
10.538683631321726
],
[
11.798746018252727,
6.446922467500199,
3.227772749877036
],
[
1.8596596817472717,
6.448519042500199,
9.967484674877035
],
[
5.042666311432875,
7.0198758989996,
3.5108477313203896
],
[
8.615739388567125,
7.0214724739996,
10.25055965632039
],
[
8.598082348014392,
8.03543582235597,
2.9392471302799654
],
[
5.060323351985607,
8.03703239735597,
9.678959055279964
],
[
7.000176177455516,
8.310440280955445,
13.16634522177967
],
[
6.658229522544483,
8.308843705955445,
6.426633296779671
],
[
0.48336865579403093,
8.328191362566983,
5.4281130479933815
],
[
13.175037044205968,
8.329787937566982,
12.167824972993381
],
[
11.558333492802467,
9.651226806813339,
1.5864812218296418
],
[
2.100072207197532,
9.652823381813338,
8.326193146829642
],
[
3.7268344914787974,
9.927152051129797,
5.131761193782893
],
[
9.931571208521202,
9.928748626129796,
11.871473118782893
],
[
10.514669172046808,
10.275762439081383,
5.116733858716155
],
[
3.143736527953191,
10.277359014081384,
11.856445783716156
],
[
4.733959162385532,
10.525107208358552,
1.5841932578558222
],
[
8.924446537614468,
10.526703783358553,
8.323905182855823
],
[
6.420372075048522,
11.837160903031902,
12.194127890615912
],
[
7.238033624951478,
11.835564328031904,
5.454415965615912
],
[
0.204536264366184,
11.934770935292292,
13.142493793382148
],
[
13.453869435633814,
11.933174360292293,
6.402781868382148
],
[
1.8139949876342338,
12.17308152899533,
2.9129977374364597
],
[
11.844410712365764,
12.17467810399533,
9.65270966243646
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"Na",
"Na",
"Na",
"Na",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"B",
"B",
"B",
"B",
"I",
"I",
"I",
"I",
"I",
"I",
"I",
"I",
"I",
"I",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.045454545454545456,
0.5227272727272727,
0.11363636363636363,
0.045454545454545456,
0.2727272727272727
] | [
[
0.1479532,
0,
0
],
[
0,
0.17207175,
0.00482085
],
[
0,
0.00482084,
0.17893004
]
] | -481.552158 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00342426,
-0.00269621,
-0.00241848
],
[
-0.00342426,
-0.00269621,
-0.00241848
],
[
-0.00266635,
0.00076876,
0.00006724
],
[
0.00266635,
0.00076876,
0.00006724
],
[
0.00112442,
0.00038037,
0.00034053
],
[
-0.00112442,
0.00038037,
0.00034053
],
[
-0.00170648,
0.0002295,
0.00449891
],
[
0.00170648,
0.0002295,
0.00449891
],
[
-0.00123183,
0.00056232,
-0.00087388
],
[
0.00123183,
0.00056232,
-0.00087388
],
[
-0.00200242,
-0.00188255,
-0.00130741
],
[
0.00200242,
-0.00188255,
-0.00130741
],
[
-0.00001464,
-0.00042151,
0.00499789
],
[
0.00001464,
-0.00042151,
0.00499789
],
[
0.00097452,
-0.00046843,
-0.0006282
],
[
-0.00097452,
-0.00046843,
-0.0006282
],
[
0.00343329,
0.00213699,
0.00093566
],
[
-0.00343329,
0.00213699,
0.00093566
],
[
-0.00202927,
0.00254248,
-0.00462764
],
[
0.00202927,
0.00254248,
-0.00462764
],
[
-0.00032711,
0.00402774,
0.00015974
],
[
0.00032711,
0.00402774,
0.00015974
],
[
0.00275024,
-0.00357653,
0.00096472
],
[
-0.00275024,
-0.00357653,
0.00096472
],
[
0.00224286,
-0.00063312,
-0.00103512
],
[
-0.00224286,
-0.00063312,
-0.00103512
],
[
0.00090484,
-0.00179862,
0.00091808
],
[
-0.00090484,
-0.00179862,
0.00091808
],
[
0.00102701,
-0.00044241,
0.00464549
],
[
-0.00102701,
-0.00044241,
0.00464549
],
[
-0.00092639,
0.00108065,
0.0003986
],
[
0.00092639,
0.00108065,
0.0003986
],
[
-0.00049434,
-0.000552,
0.00029653
],
[
0.00049434,
-0.000552,
0.00029653
],
[
-0.00106904,
-0.00026573,
0.00042569
],
[
0.00106904,
-0.00026573,
0.00042569
],
[
0.00098267,
0.00035622,
0.00002125
],
[
-0.00098267,
0.00035622,
0.00002125
],
[
0.00159363,
-0.00024746,
0.00087509
],
[
-0.00159363,
-0.00024746,
0.00087509
],
[
0.00045127,
-0.0005302,
-0.00143868
],
[
-0.00045127,
-0.0005302,
-0.00143868
],
[
-0.0020432,
-0.00453697,
-0.00307849
],
[
0.0020432,
-0.00453697,
-0.00307849
],
[
0.00213051,
-0.00291663,
0.00279907
],
[
-0.00213051,
-0.00291663,
0.00279907
],
[
-0.00386151,
-0.00245078,
0.00064341
],
[
0.00386151,
-0.00245078,
0.00064341
],
[
0.00141431,
-0.00312342,
-0.00159993
],
[
-0.00141431,
-0.00312342,
-0.00159993
],
[
-0.00305406,
-0.00128657,
0.00450071
],
[
0.00305406,
-0.00128657,
0.00450071
],
[
-0.00082981,
-0.00558526,
-0.00340155
],
[
0.00082981,
-0.00558526,
-0.00340155
],
[
0.00145939,
0.00499566,
-0.00273202
],
[
-0.00145939,
0.00499566,
-0.00273202
],
[
-0.00443591,
0.00359709,
0.00259332
],
[
0.00443591,
0.00359709,
0.00259332
],
[
0.00259763,
0.00281332,
-0.00420279
],
[
-0.00259763,
0.00281332,
-0.00420279
],
[
-0.00292485,
0.00473352,
-0.00208305
],
[
0.00292485,
0.00473352,
-0.00208305
],
[
-0.00027029,
0.00380724,
0.00507307
],
[
0.00027029,
0.00380724,
0.00507307
],
[
-0.00184133,
0.00134574,
-0.00248775
],
[
0.00184133,
0.00134574,
-0.00248775
],
[
-0.00193556,
-0.00053435,
0.00298246
],
[
0.00193556,
-0.00053435,
0.00298246
],
[
0.00407045,
-0.00341781,
-0.00565776
],
[
-0.00407045,
-0.00341781,
-0.00565776
],
[
0.00174817,
-0.00091878,
-0.00073985
],
[
-0.00174817,
-0.00091878,
-0.00073985
],
[
0.00207242,
-0.00048592,
0.003921
],
[
-0.00207242,
-0.00048592,
0.003921
],
[
-0.00317564,
-0.00127506,
-0.00366534
],
[
0.00317564,
-0.00127506,
-0.00366534
],
[
0.00066115,
-0.00335107,
0.00382427
],
[
-0.00066115,
-0.00335107,
0.00382427
],
[
-0.00134047,
0.00443588,
0.00315179
],
[
0.00134047,
0.00443588,
0.00315179
],
[
-0.00366788,
0.00087409,
-0.00286327
],
[
0.00366788,
0.00087409,
-0.00286327
],
[
-0.0026457,
0.00038568,
0.00044286
],
[
0.0026457,
0.00038568,
0.00044286
],
[
0.00210418,
0.00412176,
-0.00039834
],
[
-0.00210418,
0.00412176,
-0.00039834
],
[
0.00156399,
0.00020237,
-0.00423782
],
[
-0.00156399,
0.00020237,
-0.00423782
]
] | -0.000014 | -0.021821 | pbe | true | 9e8fc98577ca27e05db6058968a5a413_7_Na4Zr24B4I10Cl46 |
[
"B",
"Cl",
"I",
"Sr",
"Zr"
] | 86 | A23B12C5D2E | B2Cl23I5SrZr12 | Sr2 Zr24 B4 I10 Cl46 | 5 | [
1,
1,
1
] | 3 | [
[
13.65436074,
0,
0
],
[
0,
13.49323697,
0.02310184
],
[
0,
0.09726333,
13.53085512
]
] | agm005286487 | [
[
7.200556816281188,
3.052044376981422,
3.822557139330731
],
[
6.453803923718811,
3.100676041981422,
10.587984699330732
],
[
8.249426913838452,
12.785260633940219,
5.936312139314005
],
[
5.404933826161549,
12.833892298940217,
12.701739699314006
],
[
9.721031377423463,
12.608955262488891,
8.82911952510961
],
[
3.9333293625765378,
12.56032359748889,
2.0636919651096095
],
[
11.206931683616038,
11.423952110758222,
6.168093334001438
],
[
2.4474290563839616,
11.472583775758222,
12.933520894001438
],
[
4.218748103648046,
8.91858668203004,
6.185462999503816
],
[
9.435612636351953,
8.967218347030041,
12.950890559503815
],
[
2.721782166968167,
7.692565338671277,
8.866085025481866
],
[
10.932578573031833,
7.643933673671277,
2.1006574654818664
],
[
1.2917792635113587,
7.469797135085067,
5.930768860421009
],
[
12.362581476488641,
7.518428800085067,
12.696196420421009
],
[
8.248108994939827,
6.24359978387963,
0.9051828201691025
],
[
5.406251745060173,
6.2922314488796305,
7.670610380169102
],
[
9.701694208287082,
6.067963853676976,
11.506712442411027
],
[
3.952666531712918,
6.019332188676976,
4.741284882411027
],
[
11.176428387897307,
4.738479751820186,
0.6227052011442016
],
[
2.477932352102692,
4.787111416820187,
7.388132761144201
],
[
9.460246058932166,
2.0282370080318226,
7.332021075949494
],
[
4.194114681067835,
1.9796053430318223,
0.5665935159494928
],
[
2.650989768275563,
0.8862256608332761,
11.449708584648327
],
[
11.003370971724436,
0.8375939958332762,
4.684281024648328
],
[
1.2987671557072684,
0.5956316632066331,
0.860201325820876
],
[
12.355593584292732,
0.644263328206633,
7.625628885820875
],
[
3.332615866047185,
13.511372754939586,
13.523004394902353
],
[
10.321744873952815,
13.462741089939586,
6.757576834902353
],
[
3.3393850153840403,
6.861763353702103,
6.8026836254701735
],
[
10.314975724615959,
6.813131688702103,
0.0372560654701736
],
[
5.2544488433587935,
11.746957817032763,
5.049935244808342
],
[
8.399911896641207,
11.795589482032764,
11.815362804808343
],
[
12.069037571515189,
8.524555531455677,
5.010922933763984
],
[
1.585323168484812,
8.573187196455677,
11.776350493763985
],
[
8.38180921825933,
4.988314794720997,
8.607059175750996
],
[
5.272551521740671,
4.939683129720997,
1.8416316157509953
],
[
12.106023684626056,
1.8233431213742213,
1.8065039733283899
],
[
1.5483370553739444,
1.8719747863742213,
8.571931533328389
],
[
8.621252224739576,
0.1615790049734395,
3.109528075731212
],
[
5.033108515260423,
0.21021066997343948,
9.874955635731212
],
[
1.7951218750804823,
13.239034412905486,
3.251093111772233
],
[
11.859238864919517,
13.287666077905486,
10.016520671772234
],
[
11.998265654363694,
12.169373997193665,
3.8679564006099247
],
[
1.656095085636306,
12.218005662193665,
10.633383960609924
],
[
7.419252294704221,
11.813285343121853,
8.108052621635307
],
[
6.235108445295778,
11.764653678121853,
1.3426250616353073
],
[
0.1153280078566176,
11.90323580849197,
0.324758519635952
],
[
13.539032732143381,
11.95186747349197,
7.090186079635951
],
[
4.637343423304679,
10.566693805908534,
11.946035859341523
],
[
9.017017316695322,
10.518062140908533,
5.1806082993415234
],
[
3.0228825317187438,
10.241458955219473,
1.6215620014572665
],
[
10.631478208281257,
10.290090620219473,
8.386989561457266
],
[
10.01745771794913,
9.99208933643354,
1.6439380533333567
],
[
3.6369030220508707,
10.04072100143354,
8.409365613333357
],
[
2.051392242649491,
9.776208323875137,
5.168380610083828
],
[
11.602968497350508,
9.824839988875137,
11.933808170083827
],
[
6.581630041047966,
8.439699922222642,
7.088103409345549
],
[
7.072730698952034,
8.391068257222642,
0.3226758493455488
],
[
13.233333032521145,
8.392521158646371,
1.354174145075619
],
[
0.4210277074788558,
8.441152823646371,
8.11960170507562
],
[
8.6345933544442,
8.194381643040686,
10.64098767860328
],
[
5.019767385555799,
8.145749978040685,
3.8755601186032784
],
[
8.709665712510757,
7.02170723735606,
3.268407261893539
],
[
4.944695027489242,
7.0703389023560606,
10.03383482189354
],
[
1.783637055718461,
6.558408496328727,
3.576216037721191
],
[
11.870723684281538,
6.607040161328726,
10.341643597721191
],
[
1.7624603711031874,
5.480138126845802,
9.716398697620615
],
[
11.891900368896811,
5.431506461845802,
2.9509711376206154
],
[
7.289719382282566,
5.331385708545484,
12.243505348864819
],
[
6.364641357717432,
5.282754043545483,
5.478077788864819
],
[
13.492580596905903,
5.281878579771668,
13.250346965395279
],
[
0.16178014309409758,
5.233246914771668,
6.484919405395279
],
[
8.909629729239835,
3.8182398967835787,
1.5725910330339976
],
[
4.744731010760164,
3.8668715617835785,
8.338018593033999
],
[
3.174157146203093,
3.619089695585149,
5.201091986806247
],
[
10.480203593796908,
3.667721360585149,
11.966519546806248
],
[
9.939035262475013,
3.2307708927877745,
5.092357128470145
],
[
3.7153254775249867,
3.279402557787775,
11.857784688470145
],
[
11.556740839803593,
2.975143545140217,
8.337459575786088
],
[
2.0976199001964053,
2.9265118801402172,
1.5720320157860879
],
[
6.624926516974824,
1.6311944886377827,
13.199453185934896
],
[
7.029434223025175,
1.582562823637783,
6.434025625934896
],
[
0.4219952554808922,
1.738672639113157,
12.228548474313438
],
[
13.232365484519107,
1.690040974113157,
5.4631209143134365
],
[
4.986454295483991,
1.2993115002974627,
2.918288610187103
],
[
8.667906444516008,
1.3479431652974627,
9.683716170187104
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"Sr",
"Sr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"B",
"B",
"B",
"B",
"I",
"I",
"I",
"I",
"I",
"I",
"I",
"I",
"I",
"I",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.046511627906976744,
0.5348837209302325,
0.11627906976744186,
0.023255813953488372,
0.27906976744186046
] | [
[
0.13713744,
0,
0
],
[
0,
0.09300046,
0.00420256
],
[
0,
0.00420257,
0.10081557
]
] | -479.077792 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00068209,
-0.00106973,
0.00076658
],
[
-0.00068209,
-0.00106973,
0.00076658
],
[
-0.0012907,
-0.00096405,
0.00160803
],
[
0.0012907,
-0.00096405,
0.00160803
],
[
-0.00120491,
0.00065188,
0.00237886
],
[
0.00120491,
0.00065188,
0.00237886
],
[
0.00163909,
-0.00177976,
-0.00161876
],
[
-0.00163909,
-0.00177976,
-0.00161876
],
[
0.00207832,
0.00132024,
-0.00005284
],
[
-0.00207832,
0.00132024,
-0.00005284
],
[
0.00104972,
0.00023149,
0.00204148
],
[
-0.00104972,
0.00023149,
0.00204148
],
[
0.00113723,
-0.00042915,
-0.00195513
],
[
-0.00113723,
-0.00042915,
-0.00195513
],
[
-0.00217492,
-0.00231172,
0.00011135
],
[
0.00217492,
-0.00231172,
0.00011135
],
[
-0.00260332,
-0.00150322,
-0.00230718
],
[
0.00260332,
-0.00150322,
-0.00230718
],
[
0.00144123,
-0.00238916,
0.00162623
],
[
-0.00144123,
-0.00238916,
0.00162623
],
[
-0.00106596,
-0.00232668,
0.00028517
],
[
0.00106596,
-0.00232668,
0.00028517
],
[
-0.00249551,
0.00156095,
-0.00182865
],
[
0.00249551,
0.00156095,
-0.00182865
],
[
-0.00453469,
0.00318127,
0.00095857
],
[
0.00453469,
0.00318127,
0.00095857
],
[
0.00151914,
0.00202258,
-0.00024683
],
[
-0.00151914,
0.00202258,
-0.00024683
],
[
0.00153677,
0.00048626,
0.00082951
],
[
-0.00153677,
0.00048626,
0.00082951
],
[
0.00233509,
-0.00140313,
0.00024524
],
[
-0.00233509,
-0.00140313,
0.00024524
],
[
0.00193858,
0.00198695,
-0.00167978
],
[
-0.00193858,
0.00198695,
-0.00167978
],
[
-0.00241925,
-0.0012148,
0.00253639
],
[
0.00241925,
-0.0012148,
0.00253639
],
[
0.00346675,
0.00330859,
0.00063662
],
[
-0.00346675,
0.00330859,
0.00063662
],
[
-0.00127662,
0.00166147,
-0.00034582
],
[
0.00127662,
0.00166147,
-0.00034582
],
[
0.00011805,
0.00150889,
-0.00222368
],
[
-0.00011805,
0.00150889,
-0.00222368
],
[
-0.00110308,
0.00065656,
-0.00084995
],
[
0.00110308,
0.00065656,
-0.00084995
],
[
0.00371218,
0.00113111,
-0.00286241
],
[
-0.00371218,
0.00113111,
-0.00286241
],
[
0.00341273,
0.00204235,
-0.00202188
],
[
-0.00341273,
0.00204235,
-0.00202188
],
[
-0.00351792,
-0.00024424,
0.0050922
],
[
0.00351792,
-0.00024424,
0.0050922
],
[
0.0006671,
0.0046943,
-0.00374624
],
[
-0.0006671,
0.0046943,
-0.00374624
],
[
-0.0016885,
-0.00338843,
-0.00005244
],
[
0.0016885,
-0.00338843,
-0.00005244
],
[
0.00262534,
-0.00147795,
0.00322861
],
[
-0.00262534,
-0.00147795,
0.00322861
],
[
-0.00261914,
-0.00405701,
0.00244489
],
[
0.00261914,
-0.00405701,
0.00244489
],
[
-0.00320068,
-0.00003403,
-0.00207427
],
[
0.00320068,
-0.00003403,
-0.00207427
],
[
0.00050545,
-0.00090964,
0.0019544
],
[
-0.00050545,
-0.00090964,
0.0019544
],
[
0.0055651,
-0.00334965,
-0.00538075
],
[
-0.0055651,
-0.00334965,
-0.00538075
],
[
0.00406696,
-0.00155181,
0.00285214
],
[
-0.00406696,
-0.00155181,
0.00285214
],
[
0.00100789,
0.00206853,
-0.00181506
],
[
-0.00100789,
0.00206853,
-0.00181506
],
[
0.00451933,
0.00133259,
0.0030393
],
[
-0.00451933,
0.00133259,
0.0030393
],
[
-0.00243269,
0.00229733,
0.00100637
],
[
0.00243269,
0.00229733,
0.00100637
],
[
0.00122537,
0.0016424,
0.00013737
],
[
-0.00122537,
0.0016424,
0.00013737
],
[
-0.00067795,
0.002279,
0.00262983
],
[
0.00067795,
0.002279,
0.00262983
],
[
-0.00166077,
-0.0024027,
0.0001715
],
[
0.00166077,
-0.0024027,
0.0001715
],
[
-0.00119528,
0.00020234,
-0.00212372
],
[
0.00119528,
0.00020234,
-0.00212372
],
[
-0.00413396,
-0.00271346,
-0.00207833
],
[
0.00413396,
-0.00271346,
-0.00207833
],
[
0.00127351,
0.00009573,
-0.00065118
],
[
-0.00127351,
0.00009573,
-0.00065118
],
[
-0.00011804,
-0.00084251,
-0.00066574
],
[
0.00011804,
-0.00084251,
-0.00066574
]
] | -0.000005 | -0.053946 | pbe | true | b7980cbf5f07a5f1a8a5e66711cc6efb_7_Sr2Zr24B4I10Cl46 |
[
"B",
"Cl",
"O",
"Rb",
"S"
] | 152 | A6B6C4D2E | B6Cl6O4RbS2 | B48 Cl48 O32 Rb8 S16 | 5 | [
1,
1,
1
] | 3 | [
[
0,
9.58601785,
0
],
[
0,
0,
15.83432707
],
[
22.18897483,
0,
0
]
] | mp-1201123 | [
[
20.689626082471953,
2.117832405108362,
10.473770658513516
],
[
1.4993487475280458,
7.468185444891637,
2.556607123513515
],
[
12.593836162528046,
6.9108413301083615,
2.556607123513515
],
[
9.595138667471954,
2.6751765198916377,
10.473770658513516
],
[
4.165571303416131,
2.5678701567778455,
6.600755536037277
],
[
18.023403526583866,
7.018147693222154,
14.517919071037277
],
[
6.928916111583868,
7.360879081777845,
14.517919071037277
],
[
15.260058718416131,
2.225138768222154,
6.600755536037277
],
[
6.556134012078175,
9.001987699425001,
9.077386165355824
],
[
15.632840817921826,
0.5840301505749984,
1.1602226303558234
],
[
4.5383534029218255,
4.208978774425001,
1.1602226303558234
],
[
17.650621427078175,
5.377039075574998,
9.077386165355824
],
[
7.634184244744983,
7.965019451619822,
10.063156314023713
],
[
14.554790585255015,
1.6209983983801763,
2.1459927790237114
],
[
3.4603031702550164,
3.1720105266198235,
2.1459927790237114
],
[
18.728671659744982,
6.414007323380177,
10.063156314023713
],
[
8.148311889035764,
8.493985502600673,
8.435412667807753
],
[
14.040662940964236,
1.0920323473993265,
0.5182491328077529
],
[
2.9461755259642364,
3.7009765776006733,
0.5182491328077529
],
[
19.242799304035763,
5.885041272399326,
8.435412667807753
],
[
6.716290260275393,
8.493822252716688,
7.36119766848459
],
[
15.472684569724604,
1.092195597283312,
15.27836120348459
],
[
4.378197154724607,
3.700813327716688,
15.27836120348459
],
[
17.810777675275393,
5.885204522283312,
7.36119766848459
],
[
5.31050043755905,
7.955396048300208,
8.334060465441368
],
[
16.87847439244095,
1.6306218016997913,
0.4168969304413676
],
[
5.78398697744095,
3.1623871233002085,
0.4168969304413676
],
[
16.40498785255905,
6.423630726699791,
8.334060465441368
],
[
5.8757605773378305,
7.626647688122134,
10.008741490704386
],
[
16.313214252662167,
1.959370161877866,
2.0915779557043863
],
[
5.21872683766217,
2.8336387631221336,
2.0915779557043863
],
[
16.970247992337832,
6.752379086877865,
10.008741490704386
],
[
8.456950987661886,
6.812617527187087,
8.96428568401985
],
[
13.732023842338112,
2.7734003228129125,
1.0471221490198517
],
[
2.637536427338113,
2.019608602187087,
1.0471221490198517
],
[
19.551438402661887,
7.566409247812912,
8.96428568401985
],
[
7.885985396785068,
7.139917440068026,
7.29596926652262
],
[
14.302989433214933,
2.446100409931973,
15.21313280152262
],
[
3.2085020182149315,
2.346908515068027,
15.21313280152262
],
[
18.980472811785067,
7.239109334931973,
7.29596926652262
],
[
6.123214243539474,
6.801962572486634,
7.229565007432432
],
[
16.065760586460527,
2.784055277513366,
15.146728542432433
],
[
4.971273171460527,
2.0089536474866336,
15.146728542432433
],
[
17.21770165853947,
7.577064202513365,
7.229565007432432
],
[
5.61405337937464,
6.271999479789205,
8.86984484873298
],
[
16.574921450625357,
3.314018370210794,
0.9526813137329799
],
[
5.48043403562536,
1.4789905547892053,
0.9526813137329799
],
[
16.708540794374642,
8.107027295210795,
8.86984484873298
],
[
7.0553222633954125,
6.274807703718363,
9.934086438807833
],
[
15.133652566604585,
3.311210146281637,
2.0169229038078327
],
[
4.039165151604587,
1.481798778718363,
2.0169229038078327
],
[
18.149809678395414,
8.104219071281635,
9.934086438807833
],
[
7.2036591103699354,
5.767493974696022,
8.21778060957301
],
[
14.985315719630064,
3.818523875303978,
0.3006170745730105
],
[
3.8908283046300647,
0.9744850496960219,
0.3006170745730105
],
[
18.298146525369937,
8.611532800303976,
8.21778060957301
],
[
9.726130392821865,
1.2495141327241244,
14.670971301346835
],
[
12.462844437178134,
8.336503717275875,
6.753807766346836
],
[
1.3683570221781338,
6.042523057724123,
6.753807766346836
],
[
20.820617807821865,
3.543494792275875,
14.670971301346835
],
[
2.6258727927187238,
1.2015209674766716,
10.484733079830617
],
[
19.563102037281276,
8.384496882523328,
2.5675695448306177
],
[
8.468614622281276,
5.994529892476671,
2.5675695448306177
],
[
13.720360207718723,
3.5914879575233285,
10.484733079830617
],
[
1.3051816824908993,
5.593624891856649,
11.355175332373598
],
[
20.8837931475091,
3.9923929581433506,
3.4380117973735973
],
[
9.789305732509101,
0.800615966856649,
3.4380117973735973
],
[
12.3996690974909,
8.78540188314335,
11.355175332373598
],
[
0.0608284118194654,
1.0599174621186134,
6.428774001088615
],
[
22.128146418180535,
8.526100387881385,
14.345937536088615
],
[
11.033659003180533,
5.852926387118614,
14.345937536088615
],
[
11.155315826819466,
3.733091462881386,
6.428774001088615
],
[
6.227260343525078,
1.1212720024861105,
9.539371817158829
],
[
15.961714486474921,
8.464745847513889,
1.6222082821588282
],
[
4.867227071474922,
5.91428092748611,
1.6222082821588282
],
[
17.321747758525078,
3.6717369225138894,
9.539371817158829
],
[
8.438351079510639,
8.602989837056237,
11.537702212464337
],
[
13.75062375048936,
0.9830280129437634,
3.6205386774643378
],
[
2.656136335489361,
3.809980912056236,
3.6205386774643378
],
[
19.53283849451064,
5.776036937943763,
11.537702212464337
],
[
9.492094399699925,
0.0755452018917445,
8.186436242451403
],
[
12.696880430300077,
9.510472648108255,
0.26927270745140414
],
[
1.602393015300076,
4.868554126891744,
0.26927270745140414
],
[
20.586581814699922,
4.7174637231082555,
8.186436242451403
],
[
6.575100038314116,
0.0763891549032585,
6.006434179060205
],
[
15.613874791685882,
9.50962869509674,
13.923597714060206
],
[
4.5193873766858825,
4.869398079903259,
13.923597714060206
],
[
17.669587453314115,
4.716619770096742,
6.006434179060205
],
[
3.646842109525106,
8.55934632740822,
7.98894053960831
],
[
18.542132720474893,
1.026671522591779,
0.07177700460830999
],
[
7.447645305474894,
3.766337402408221,
0.07177700460830999
],
[
14.741329524525106,
5.819680447591779,
7.98894053960831
],
[
4.816010257882567,
7.866410674221693,
11.440043841916843
],
[
17.372964572117432,
1.719607175778307,
3.522880306916842
],
[
6.2784771571174325,
3.0734017492216927,
3.522880306916842
],
[
15.910497672882567,
6.512616100778306,
11.440043841916843
],
[
10.122364241715134,
6.219090508728093,
9.30253129509874
],
[
12.066610588284865,
3.366927341271906,
1.3853677600987395
],
[
0.9721231732848646,
1.426081583728094,
1.3853677600987395
],
[
21.216851656715132,
8.159936266271906,
9.30253129509874
],
[
8.97673770809331,
6.899124340490307,
5.89284869228608
],
[
13.21223712190669,
2.686893509509693,
13.810012227286078
],
[
2.11774970690669,
2.106115415490307,
13.810012227286078
],
[
20.07122512309331,
7.479902434509692,
5.89284869228608
],
[
5.321005363912817,
6.176826235328336,
5.753989719388985
],
[
16.86796946608718,
3.409191614671663,
13.671153254388987
],
[
5.773482051087183,
1.3838173103283362,
13.671153254388987
],
[
16.415492778912817,
8.202200539671663,
5.753989719388985
],
[
4.286703579690081,
5.089476274208021,
9.118971225166682
],
[
17.902271250309916,
4.496541575791978,
1.2018076901666817
],
[
6.807783835309919,
0.296467349208021,
1.2018076901666817
],
[
15.381190994690082,
9.289550500791979,
9.118971225166682
],
[
7.222992364139314,
5.113936340794794,
11.29660241476569
],
[
14.965982465860684,
4.472081509205205,
3.3794388797656896
],
[
3.8714950508606853,
0.320927415794795,
3.3794388797656896
],
[
18.317479779139315,
9.265090434205204,
11.29660241476569
],
[
7.534148580070152,
4.064670190689852,
7.741592516447841
],
[
14.654826249929847,
5.521347659310147,
15.65875605144784
],
[
3.560338834929847,
8.857679115689852,
15.65875605144784
],
[
18.62863599507015,
0.728338734310148,
7.741592516447841
],
[
9.319386736000368,
9.443189443281069,
14.63576304173361
],
[
12.869588093999633,
0.142828406718931,
6.718599506733608
],
[
1.7751006789996324,
4.6501805182810685,
6.718599506733608
],
[
20.413874151000368,
4.935837331718931,
14.63576304173361
],
[
9.682090159358777,
1.985074685301927,
13.418769756876983
],
[
12.50688467064122,
7.600943164698072,
5.501606221876984
],
[
1.4123972556412212,
6.778083610301927,
5.501606221876984
],
[
20.77657757435878,
2.807934239698073,
13.418769756876983
],
[
2.760371263650769,
2.1538264642324343,
9.39707156995961
],
[
19.42860356634923,
7.432191385767565,
1.4799080349596108
],
[
8.33411615134923,
6.946835389232434,
1.4799080349596108
],
[
13.854858678650768,
2.6391824607675654,
9.39707156995961
],
[
1.2755192390484071,
0.7493054642720249,
10.787826959843919
],
[
20.913455590951592,
8.836712385727974,
2.870663424843918
],
[
9.818968175951593,
5.542314389272025,
2.870663424843918
],
[
12.370006654048405,
4.043703460727975,
10.787826959843919
],
[
0.7849316562650255,
4.263580061077351,
11.091762592684258
],
[
21.404043173734976,
5.322437788922648,
3.174599057684259
],
[
10.309555758734973,
9.056588986077351,
3.174599057684259
],
[
11.879419071265024,
0.529428863922648,
11.091762592684258
],
[
0.9269091430532702,
6.225468565704591,
12.603138977546434
],
[
21.26206568694673,
3.360549284295408,
4.685975442546434
],
[
10.167578271946729,
1.4324596407045913,
4.685975442546434
],
[
12.02139655805327,
8.153558209295408,
12.603138977546434
],
[
22.10291777568857,
1.7291894550813454,
7.707805704375686
],
[
0.0860570543114271,
7.856828394918654,
15.624969239375686
],
[
11.180544469311426,
6.522198380081345,
15.624969239375686
],
[
11.008430360688573,
3.0638194699186543,
7.707805704375686
],
[
1.4103358998795144,
0.945216253114974,
5.903843732316946
],
[
20.778638930120486,
8.640801596885025,
13.821007267316945
],
[
9.684151515120485,
5.738225178114973,
13.821007267316945
],
[
12.504823314879514,
3.847792671885026,
5.903843732316946
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}] | [
"Rb",
"Rb",
"Rb",
"Rb",
"Rb",
"Rb",
"Rb",
"Rb",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2019-01-12 05:24:05 | [
0.3157894736842105,
0.3157894736842105,
0.21052631578947367,
0.05263157894736842,
0.10526315789473684
] | [
[
-0.41379297,
0,
0
],
[
0,
-0.7552458,
0
],
[
0,
0,
-0.81842785
]
] | -791.341532 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00302962,
0.00126091,
-0.03460749
],
[
-0.00302962,
-0.00126091,
-0.03460749
],
[
-0.00302962,
0.00126091,
-0.03460749
],
[
0.00302962,
-0.00126091,
-0.03460749
],
[
-0.0168376,
0.00154866,
-0.00236202
],
[
0.0168376,
-0.00154866,
-0.00236202
],
[
0.0168376,
0.00154866,
-0.00236202
],
[
-0.0168376,
-0.00154866,
-0.00236202
],
[
0.02131794,
-0.01977768,
0.00407565
],
[
-0.02131794,
0.01977768,
0.00407565
],
[
-0.02131794,
-0.01977768,
0.00407565
],
[
0.02131794,
0.01977768,
0.00407565
],
[
0.00249669,
-0.00937633,
-0.02196144
],
[
-0.00249669,
0.00937633,
-0.02196144
],
[
-0.00249669,
-0.00937633,
-0.02196144
],
[
0.00249669,
0.00937633,
-0.02196144
],
[
0.00023007,
-0.00189461,
-0.02190751
],
[
-0.00023007,
0.00189461,
-0.02190751
],
[
-0.00023007,
-0.00189461,
-0.02190751
],
[
0.00023007,
0.00189461,
-0.02190751
],
[
-0.00514215,
-0.00346544,
0.02542304
],
[
0.00514215,
0.00346544,
0.02542304
],
[
0.00514215,
-0.00346544,
0.02542304
],
[
-0.00514215,
0.00346544,
0.02542304
],
[
0.00970956,
-0.02070615,
0.02496413
],
[
-0.00970956,
0.02070615,
0.02496413
],
[
-0.00970956,
-0.02070615,
0.02496413
],
[
0.00970956,
0.02070615,
0.02496413
],
[
0.01149003,
-0.00468697,
-0.02300519
],
[
-0.01149003,
0.00468697,
-0.02300519
],
[
-0.01149003,
-0.00468697,
-0.02300519
],
[
0.01149003,
0.00468697,
-0.02300519
],
[
-0.00803785,
0.01168247,
0.00031548
],
[
0.00803785,
-0.01168247,
0.00031548
],
[
0.00803785,
0.01168247,
0.00031548
],
[
-0.00803785,
-0.01168247,
0.00031548
],
[
0.00485836,
0.00371039,
0.0031402
],
[
-0.00485836,
-0.00371039,
0.0031402
],
[
-0.00485836,
0.00371039,
0.0031402
],
[
0.00485836,
-0.00371039,
0.0031402
],
[
0.01750375,
0.01607898,
0.02438212
],
[
-0.01750375,
-0.01607898,
0.02438212
],
[
-0.01750375,
0.01607898,
0.02438212
],
[
0.01750375,
-0.01607898,
0.02438212
],
[
0.01167514,
-0.00776067,
-0.01805341
],
[
-0.01167514,
0.00776067,
-0.01805341
],
[
-0.01167514,
-0.00776067,
-0.01805341
],
[
0.01167514,
0.00776067,
-0.01805341
],
[
-0.01910212,
0.00778567,
-0.01200021
],
[
0.01910212,
-0.00778567,
-0.01200021
],
[
0.01910212,
0.00778567,
-0.01200021
],
[
-0.01910212,
-0.00778567,
-0.01200021
],
[
0.01977282,
0.0211997,
0.02270023
],
[
-0.01977282,
-0.0211997,
0.02270023
],
[
-0.01977282,
0.0211997,
0.02270023
],
[
0.01977282,
-0.0211997,
0.02270023
],
[
-0.05248068,
-0.06713267,
-0.12160871
],
[
0.05248068,
0.06713267,
-0.12160871
],
[
0.05248068,
-0.06713267,
-0.12160871
],
[
-0.05248068,
0.06713267,
-0.12160871
],
[
-0.11098584,
0.01277278,
-0.08104372
],
[
0.11098584,
-0.01277278,
-0.08104372
],
[
0.11098584,
0.01277278,
-0.08104372
],
[
-0.11098584,
-0.01277278,
-0.08104372
],
[
-0.09827133,
-0.05146737,
0.05880931
],
[
0.09827133,
0.05146737,
0.05880931
],
[
0.09827133,
-0.05146737,
0.05880931
],
[
-0.09827133,
0.05146737,
0.05880931
],
[
0.04949214,
0.09574912,
0.10731062
],
[
-0.04949214,
-0.09574912,
0.10731062
],
[
-0.04949214,
0.09574912,
0.10731062
],
[
0.04949214,
-0.09574912,
0.10731062
],
[
0.00784049,
-0.01354542,
-0.02443685
],
[
-0.00784049,
0.01354542,
-0.02443685
],
[
-0.00784049,
-0.01354542,
-0.02443685
],
[
0.00784049,
0.01354542,
-0.02443685
],
[
-0.0217933,
-0.01936395,
-0.00202134
],
[
0.0217933,
0.01936395,
-0.00202134
],
[
0.0217933,
-0.01936395,
-0.00202134
],
[
-0.0217933,
0.01936395,
-0.00202134
],
[
0.01280493,
-0.01263473,
0.01047608
],
[
-0.01280493,
0.01263473,
0.01047608
],
[
-0.01280493,
-0.01263473,
0.01047608
],
[
0.01280493,
0.01263473,
0.01047608
],
[
-0.04073585,
-0.01335371,
0.01878089
],
[
0.04073585,
0.01335371,
0.01878089
],
[
0.04073585,
-0.01335371,
0.01878089
],
[
-0.04073585,
0.01335371,
0.01878089
],
[
0.00831719,
-0.0092483,
0.04147139
],
[
-0.00831719,
0.0092483,
0.04147139
],
[
-0.00831719,
-0.0092483,
0.04147139
],
[
0.00831719,
0.0092483,
0.04147139
],
[
0.01325983,
0.01465992,
-0.02327256
],
[
-0.01325983,
-0.01465992,
-0.02327256
],
[
-0.01325983,
0.01465992,
-0.02327256
],
[
0.01325983,
-0.01465992,
-0.02327256
],
[
-0.02338333,
0.00402845,
0.00086132
],
[
0.02338333,
-0.00402845,
0.00086132
],
[
0.02338333,
0.00402845,
0.00086132
],
[
-0.02338333,
-0.00402845,
0.00086132
],
[
-0.02578116,
-0.02534736,
-0.0166783
],
[
0.02578116,
0.02534736,
-0.0166783
],
[
0.02578116,
-0.02534736,
-0.0166783
],
[
-0.02578116,
0.02534736,
-0.0166783
],
[
0.01484352,
0.00189295,
0.01175965
],
[
-0.01484352,
-0.00189295,
0.01175965
],
[
-0.01484352,
0.00189295,
0.01175965
],
[
0.01484352,
-0.00189295,
0.01175965
],
[
-0.00846958,
0.01341738,
-0.02435062
],
[
0.00846958,
-0.01341738,
-0.02435062
],
[
0.00846958,
0.01341738,
-0.02435062
],
[
-0.00846958,
-0.01341738,
-0.02435062
],
[
0.00194543,
0.00534966,
-0.02086326
],
[
-0.00194543,
-0.00534966,
-0.02086326
],
[
-0.00194543,
0.00534966,
-0.02086326
],
[
0.00194543,
-0.00534966,
-0.02086326
],
[
-0.01076685,
0.01797488,
0.04535481
],
[
0.01076685,
-0.01797488,
0.04535481
],
[
0.01076685,
0.01797488,
0.04535481
],
[
-0.01076685,
-0.01797488,
0.04535481
],
[
0.00390556,
0.09046748,
0.02794626
],
[
-0.00390556,
-0.09046748,
0.02794626
],
[
-0.00390556,
0.09046748,
0.02794626
],
[
0.00390556,
-0.09046748,
0.02794626
],
[
0.02722006,
-0.00708112,
0.07538051
],
[
-0.02722006,
0.00708112,
0.07538051
],
[
-0.02722006,
-0.00708112,
0.07538051
],
[
0.02722006,
0.00708112,
0.07538051
],
[
0.06014821,
-0.05179542,
0.06971343
],
[
-0.06014821,
0.05179542,
0.06971343
],
[
-0.06014821,
-0.05179542,
0.06971343
],
[
0.06014821,
0.05179542,
0.06971343
],
[
0.07989371,
0.02801932,
0.01382622
],
[
-0.07989371,
-0.02801932,
0.01382622
],
[
-0.07989371,
0.02801932,
0.01382622
],
[
0.07989371,
-0.02801932,
0.01382622
],
[
0.03752374,
0.06693753,
-0.01545118
],
[
-0.03752374,
-0.06693753,
-0.01545118
],
[
-0.03752374,
0.06693753,
-0.01545118
],
[
0.03752374,
-0.06693753,
-0.01545118
],
[
0.03007839,
0.02086167,
-0.04205534
],
[
-0.03007839,
-0.02086167,
-0.04205534
],
[
-0.03007839,
0.02086167,
-0.04205534
],
[
0.03007839,
-0.02086167,
-0.04205534
],
[
-0.06598632,
-0.04922132,
-0.07492298
],
[
0.06598632,
0.04922132,
-0.07492298
],
[
0.06598632,
-0.04922132,
-0.07492298
],
[
-0.06598632,
0.04922132,
-0.07492298
],
[
-0.02387583,
-0.00803645,
-0.00608921
],
[
0.02387583,
0.00803645,
-0.00608921
],
[
0.02387583,
-0.00803645,
-0.00608921
],
[
-0.02387583,
0.00803645,
-0.00608921
]
] | 0 | -0.389379 | pbe | true | c746ee9e5961198a8261d31da5d243f5_33_Rb8B48S16Cl48O32 |
[
"Bi",
"Mg",
"Os"
] | 4 | A2BC | BiMgOs2 | Mg1 Bi1 Os2 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.24370247,
3.24370247
],
[
3.24370247,
0,
3.24370247
],
[
3.24370247,
3.24370247,
0
]
] | agm002696822 | [
[
0,
0,
0
],
[
1.621851235,
1.621851235,
1.621851235
],
[
4.865553705,
4.865553705,
4.865553705
],
[
3.24370247,
3.24370247,
3.24370247
]
] | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}] | [
"Mg",
"Os",
"Os",
"Bi"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
3.9993703,
0,
0
],
[
0,
3.9993703,
0
],
[
0,
0,
3.9993703
]
] | -25.288507 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 4.018138 | pbe | true | 062228a9dad634e296e39c300103cc4c_225_Mg1Bi1Os2 |
[
"Bi",
"Mg",
"Sr"
] | 4 | A2BC | Bi2MgSr | Sr1 Mg1 Bi2 | 3 | [
1,
1,
1
] | 3 | [
[
4.65506655,
0,
0
],
[
0,
5.14716668,
0
],
[
0,
0,
5.14716668
]
] | agm001214783 | [
[
2.327533275,
2.57358334,
2.57358334
],
[
2.327533275,
0,
0
],
[
0,
0,
2.57358334
],
[
0,
2.57358334,
0
]
] | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
"Sr",
"Mg",
"Bi",
"Bi"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
-0.01246828,
0,
0
],
[
0,
0.05528598,
0
],
[
0,
0,
0.05528598
]
] | -12.842787 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000058 | 2.257348 | pbe | true | 408671eb39658bc1a1816ec8cd0abedc_123_Sr1Mg1Bi2 |
[
"Co",
"Cr",
"Li",
"Nb",
"O"
] | 28 | A16B4C3D3E2 | Co3Cr3Li4Nb2O16 | Li4 Nb2 Cr3 Co3 O16 | 5 | [
1,
1,
1
] | 3 | [
[
5.86294177,
-0.01073511,
0.03072853
],
[
2.91740333,
5.08567947,
0.03075453
],
[
0.05154145,
0.02985458,
9.55572654
]
] | agm003235764 | [
[
5.94023395936944,
3.4335262148685364,
8.625153456192205
],
[
8.758972338881676,
5.063109060716798,
9.543773571687442
],
[
8.746129433580228,
5.054941924959718,
4.800787838633729
],
[
2.9782854773409446,
1.7214798107528424,
3.8682010623014467
],
[
5.884778287796163,
3.4012274179887507,
4.783140271770876
],
[
2.9976319669406495,
1.7329909824600849,
9.50286496566779
],
[
1.5296359122900531,
0.8840062573211716,
6.8501558823517374
],
[
4.429949193538325,
4.228066032921829,
2.0992660603708737
],
[
5.874623766508445,
1.728424943515239,
2.099244767272605
],
[
2.9545858133442358,
3.3732265605548357,
6.856981789234748
],
[
4.397765269463214,
0.8761841276583019,
6.856979082533631
],
[
7.297508974095162,
4.218187333672011,
2.1115946178128335
],
[
4.577747725818268,
2.6461775990799326,
3.303366955139474
],
[
5.9039465693331845,
3.4127090795415556,
1.0741995211573379
],
[
8.753192421062456,
5.059568312459279,
3.015561005722059
],
[
8.76681622563786,
5.066994970966535,
7.7664804000161105
],
[
1.4428521500453455,
0.8342535441191756,
0.8527507646164713
],
[
7.341415731758011,
4.243152932554516,
5.8089908585154415
],
[
3.010722801300991,
1.7400534166678927,
5.865203974794047
],
[
4.267735747946655,
2.466614949374317,
7.986153397152303
],
[
4.386474203880899,
4.249117627606585,
5.715313039523246
],
[
5.8715055589858265,
1.6796255178518797,
5.715130019348614
],
[
5.912642645639111,
4.905836321016355,
3.2840758321744015
],
[
7.20221768096831,
2.674776621382289,
3.283949287405411
],
[
1.6932033993149234,
2.501965557677627,
8.02351812987323
],
[
3.013207752598532,
0.21834771900174446,
8.0236861852045
],
[
2.9076095768831833,
3.392941788487829,
0.9499913595387153
],
[
4.390987878425624,
0.8262524641898709,
0.950166314843489
]
] | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}] | [
"Li",
"Li",
"Li",
"Li",
"Nb",
"Nb",
"Cr",
"Cr",
"Cr",
"Co",
"Co",
"Co",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.10714285714285714,
0.10714285714285714,
0.14285714285714285,
0.07142857142857142,
0.5714285714285714
] | [
[
0.5064138,
-0.08065035,
0.40142477
],
[
-0.08065056,
0.5938031,
0.22843994
],
[
0.40142468,
0.22843976,
0.5222159
]
] | -197.871728 | [
0.003,
0,
0.002,
0.003,
0.041,
0.043,
2.959,
2.966,
2.966,
0.048,
0.048,
0.092,
-0.043,
-0.034,
-0.031,
-0.021,
-0.017,
-0.006,
-0.028,
-0.006,
-0.012,
-0.012,
-0.031,
-0.031,
-0.027,
-0.027,
-0.015,
-0.015
] | [
[
0.00203155,
0.00118637,
-0.00015822
],
[
0.00482072,
0.00249922,
-0.00270432
],
[
-0.00139401,
-0.00053112,
0.0005002
],
[
0.00187966,
0.00107127,
-0.00022049
],
[
-0.00163463,
-0.00078582,
0.00157255
],
[
-0.00083152,
-0.00073024,
-0.00143291
],
[
0.00250334,
0.00133408,
0.00303127
],
[
0.00020285,
0.00015113,
0.0006939
],
[
0.00015828,
0.00050059,
0.00053526
],
[
-0.00126192,
0.00008228,
-0.00018053
],
[
-0.00020335,
-0.00124062,
0.00035954
],
[
0.00207074,
0.00092869,
0.00158973
],
[
0.00052862,
-0.00010091,
-0.00011936
],
[
0.00141783,
0.00041473,
-0.00094567
],
[
-0.00087667,
-0.00099294,
-0.00081111
],
[
-0.00259636,
-0.00102444,
-0.00065556
],
[
0.00148745,
0.00061455,
0.00234522
],
[
-0.00228267,
-0.00105816,
-0.00035885
],
[
-0.00323339,
-0.00122287,
-0.00000565
],
[
-0.00271771,
-0.00121091,
0.00069243
],
[
-0.00090562,
-0.00051852,
-0.00119638
],
[
-0.00100477,
-0.00002332,
-0.00120272
],
[
0.00070371,
0.00041941,
0.00004768
],
[
0.00073259,
0.00019972,
0.00014506
],
[
-0.00006195,
-0.00225816,
0.00086769
],
[
-0.00241889,
0.00131173,
0.00047426
],
[
0.00151838,
0.00021737,
-0.00136823
],
[
0.00136776,
0.00076688,
-0.00149479
]
] | 8.974366 | 0 | pbe | true | 53427335e9fd18dc9946009c81eca426_8_Li4Nb2Cr3Co3O16 |
[
"Al",
"K",
"Pb"
] | 4 | A2BC | AlK2Pb | K2 Al1 Pb1 | 3 | [
1,
1,
1
] | 3 | [
[
3.61992614,
0,
0
],
[
0,
5.75841458,
0
],
[
0,
0,
6.45923976
]
] | agm004169745 | [
[
1.80996307,
2.87920729,
1.61480994
],
[
0,
0,
0.000709224525648
],
[
0,
0,
3.228910655474352
],
[
1.80996307,
2.87920729,
4.84442982
]
] | [{"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}] | [
"Pb",
"K",
"K",
"Al"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
2.6506312,
0,
0
],
[
0,
2.8215342,
0
],
[
0,
0,
2.7677276
]
] | -8.740903 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
-0.00295769
],
[
0,
0,
0.00295769
],
[
0,
0,
0
]
] | -0.000002 | 2.683917 | pbe | true | b310552c3d164d4f419a74281e6a2add_47_K2Al1Pb1 |
[
"Bi",
"Mg",
"Tb"
] | 4 | A2BC | BiMg2Tb | Tb1 Mg2 Bi1 | 3 | [
1,
1,
1
] | 3 | [
[
3.38909584,
0,
0
],
[
1.69454792,
2.93504309,
0
],
[
1.69454792,
0.9783477,
11.63758242
]
] | agm001994212 | [
[
1.6945496314933992,
0.9783486872230962,
8.467234627752383
],
[
5.083642048506601,
2.935042102776904,
3.1703477922476164
],
[
0,
0,
0
],
[
3.38909584,
1.9566953950000001,
5.81879121
]
] | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}] | [
"Mg",
"Mg",
"Tb",
"Bi"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
0.24202411,
0,
0
],
[
0,
0.24202411,
0
],
[
0,
0,
-0.2585581
]
] | -11.033925 | [
0,
0,
0,
0
] | [
[
0,
0,
-0.00290388
],
[
0,
0,
0.00290388
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000002 | 1.943061 | pbe | true | 1ea4d02f76a190181bde77ac3d28ab2c_166_Tb1Mg2Bi1 |
[
"B",
"Co",
"Li",
"O",
"Rb"
] | 34 | A9B3C2D2E | B3Co2Li2O9Rb | B6 Co4 Li4 O18 Rb2 | 5 | [
1,
1,
1
] | 3 | [
[
6.39369111,
0,
0.01814098
],
[
0,
5.04354002,
0
],
[
-0.33733853,
0,
12.93165014
]
] | mp-770633 | [
[
-0.2530038975,
1.055142414337534,
9.698737605
],
[
-0.0843346325,
3.988397605662466,
3.232912535
],
[
2.8842775604300224,
0.8771703619915916,
11.215030301289694
],
[
3.0034057545699775,
0.8771703619915916,
8.200585888710306
],
[
3.052946825430022,
4.166369658008408,
4.749205231289695
],
[
3.1720750195699776,
4.166369658008408,
1.7347608187103052
],
[
1.3125924721926236,
3.4500678467531363,
7.317214283507844
],
[
1.4812617371926236,
1.593472173246864,
0.8513892135078435
],
[
4.575090842807376,
3.4500678467531363,
12.098401906492157
],
[
4.743760107807376,
1.593472173246864,
5.632576836492157
],
[
0.913522466061417,
4.122775971151739,
12.396753885640567
],
[
1.082191731061417,
0.920764048848261,
5.930928815640566
],
[
2.9438416574999997,
3.364076094636938,
9.707808095
],
[
3.1125109225,
1.6794639253630617,
3.241983025
],
[
4.974160848938583,
4.122775971151739,
7.018862304359433
],
[
5.142830113938583,
0.920764048848261,
0.5530372343594332
],
[
-0.02380041998958576,
3.5445662856440667,
11.560539230189407
],
[
0.14486884501041425,
1.4989737343559335,
5.094714160189408
],
[
1.2413602720514743,
0.425274824964414,
12.277042241059736
],
[
1.4100295370514744,
4.618265195035586,
5.811217171059737
],
[
1.709843521372653,
1.6667204127945277,
6.911815508784614
],
[
1.8785127863726532,
3.376819607205473,
0.44599043878461386
],
[
2.3445267062449946,
4.141337812358145,
8.692278657417695
],
[
2.5131959712449943,
0.9022022076418545,
2.226453587417696
],
[
2.9438416574999997,
2.023164382737795,
9.707808095
],
[
3.1125109225,
3.020375637262205,
3.241983025
],
[
3.5431566087550053,
4.141337812358145,
10.723337532582304
],
[
3.7118258737550054,
0.9022022076418545,
4.257512462582304
],
[
4.177839793627347,
1.6667204127945277,
12.503800681215386
],
[
4.346509058627347,
3.376819607205473,
6.037975611215386
],
[
4.646323042948525,
0.425274824964414,
7.138573948940264
],
[
4.8149923079485255,
4.618265195035586,
0.6727488789402637
],
[
5.911483734989585,
3.5445662856440667,
7.855076959810592
],
[
6.080152999989585,
1.4989737343559335,
1.3892518898105923
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}] | [
"Rb",
"Rb",
"Li",
"Li",
"Li",
"Li",
"Co",
"Co",
"Co",
"Co",
"B",
"B",
"B",
"B",
"B",
"B",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2014-02-17 21:22:23 | [
0.17647058823529413,
0.11764705882352941,
0.11764705882352941,
0.5294117647058824,
0.058823529411764705
] | [] | -224.366677 | [
0.001,
0.001,
0.004,
0.004,
0.004,
0.004,
3.048,
3.048,
3.048,
3.048,
0.014,
0.014,
0.014,
0.014,
0.014,
0.014,
0.203,
0.203,
0.17,
0.17,
0.17,
0.17,
0.186,
0.186,
0.02,
0.02,
0.186,
0.186,
0.17,
0.17,
0.17,
0.17,
0.203,
0.203
] | [] | 15.25 | 0.197124 | pbe | true | be7f7eb77bebcc82b46e1b18bc264da9_13_Rb2Li4Co4B6O18 |
[
"B",
"Co",
"Na",
"O",
"S"
] | 58 | A16B6C4D2E | B4Co2Na6O16S | B8 Co4 Na12 O32 S2 | 5 | [
1,
1,
1
] | 3 | [
[
9.78172721,
0,
0
],
[
4.89086361,
8.4712242,
0
],
[
4.89086361,
2.82374174,
7.98674722
]
] | mp-780413 | [
[
4.580854360618906,
5.826466753385217,
0.7452218987481782
],
[
4.580854360618905,
2.6447577016147825,
5.244838516251821
],
[
7.336295408433073,
1.0539028884030215,
0.7452218987481782
],
[
7.336295414066927,
7.4173215665969785,
5.244838516251821
],
[
9.471717968118904,
8.650208238385217,
2.741908703748178
],
[
9.471717968118906,
5.468499186614782,
7.241525321251822
],
[
10.091736461881094,
5.826466753385217,
0.7452218987481782
],
[
10.091736461881094,
2.6447577016147825,
5.244838516251821
],
[
12.227159015933074,
3.877644373403021,
2.741908703748178
],
[
12.227159021566926,
10.241063051596978,
7.241525321251822
],
[
14.982600069381096,
5.468499186614782,
7.241525321251822
],
[
14.982600069381096,
8.650208238385217,
2.741908703748178
],
[
4.89086361,
5.64748297,
3.99337361
],
[
7.33629541,
4.2356121,
0
],
[
7.33629541,
1.41187087,
3.99337361
],
[
9.781727215,
5.64748297,
3.99337361
],
[
5.688581851530414,
3.284304338471484,
2.322353930437887
],
[
7.336300254047215,
4.235615108912864,
5.013066945566087
],
[
7.336300254047215,
6.138236306160449,
2.322353930437887
],
[
8.984018653195042,
3.284304338471484,
2.322353930437887
],
[
10.579435776804958,
8.010661601528517,
5.664393289562113
],
[
12.227154175952785,
5.15672963383955,
5.664393289562113
],
[
12.227154175952785,
7.059350831087136,
2.9736802744339124
],
[
13.874872578469585,
8.010661601528517,
5.664393289562113
],
[
2.44543180375,
1.4118707425,
0.9983434025
],
[
17.11802262625,
9.8830951975,
6.9884038175
],
[
1.2229111451502115,
0.7060480950100813,
0.4992514089872556
],
[
2.4454366463298745,
2.823524360251975,
0.4992514089872556
],
[
2.445436646329874,
1.411873601744143,
2.4956272899179806
],
[
3.667962145009926,
0.7060480950100813,
0.4992514089872556
],
[
4.870398181163574,
4.3713643675397895,
2.562505515776734
],
[
5.789380153708658,
2.2813513328797783,
3.267193474371329
],
[
5.985781978670771,
4.517041999838628,
5.088607677327125
],
[
6.220911613402033,
3.093355408426937,
1.0618141625248123
],
[
6.4173134392464695,
6.552410592846743,
3.267193474371329
],
[
6.904763951215856,
5.772691209741804,
1.0618141625248123
],
[
7.767826871484929,
2.9253185411865306,
5.088607677327125
],
[
8.255277386215614,
5.2644764088489,
5.088607677327125
],
[
8.451679206135884,
2.03220649987742,
2.562505515776734
],
[
8.68680884590899,
6.303265759844384,
2.562505515776734
],
[
8.88321066671158,
3.840789817437209,
1.0618141625248123
],
[
9.761261788864358,
7.421891148468124,
4.719553745628671
],
[
9.802192641135642,
3.873074791531876,
3.267193474371329
],
[
10.68024376328842,
7.454176122562791,
6.9249330574751875
],
[
10.87664558409101,
4.991700180155616,
5.424241704223266
],
[
11.111775223864116,
9.26275944012258,
5.424241704223266
],
[
11.308177043784386,
6.0304895311511,
2.8981395426728755
],
[
11.79562755851507,
8.36964739881347,
2.8981395426728755
],
[
12.658690478784145,
5.5222747302581965,
6.9249330574751875
],
[
13.146140990753532,
4.7425553471532576,
4.719553745628671
],
[
13.342542816597968,
8.201610531573063,
6.9249330574751875
],
[
13.577672451329228,
6.777923940161372,
2.8981395426728755
],
[
13.774074276291344,
9.013614607120221,
4.719553745628671
],
[
14.693056248836427,
6.9236015724602105,
5.424241704223266
],
[
15.895492284990073,
10.588917844989918,
7.487495811012744
],
[
17.118017783670126,
8.471441579748026,
7.487495811012744
],
[
17.118017783670126,
9.883092338255857,
5.491119930082019
],
[
18.34054328484979,
10.588917844989918,
7.487495811012744
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Co",
"Co",
"Co",
"Co",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"S",
"S",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2014-07-05 09:46:26 | [
0.13793103448275862,
0.06896551724137931,
0.20689655172413793,
0.5517241379310345,
0.034482758620689655
] | [] | -359.846866 | [
0,
0,
0,
0.001,
0,
0,
0,
0,
0.001,
0,
0,
0,
0.632,
0.606,
0.606,
0.626,
0.002,
0.002,
0.002,
0.002,
0.002,
0.002,
0.002,
0.002,
0,
0,
0,
0,
0,
0,
0.051,
0.047,
0.055,
0.051,
0.059,
0.051,
0.051,
0.058,
0.05,
0.054,
0.046,
0.048,
0.048,
0.046,
0.054,
0.05,
0.058,
0.051,
0.051,
0.059,
0.051,
0.055,
0.047,
0.051,
0,
0,
0,
0
] | [] | 3.73 | 1.257115 | pbe | true | ff0fe40c5870de1a075823e17d5407cc_203_Na12Co4B8S2O32 |
[
"N",
"Pr",
"Sr"
] | 4 | A2BC | N2PrSr | Sr1 Pr1 N2 | 3 | [
1,
1,
1
] | 3 | [
[
3.73611594,
0,
0
],
[
1.86805797,
3.23557132,
0
],
[
1.86805797,
1.07852377,
6.14155922
]
] | agm002163307 | [
[
3.73611594,
2.157047545,
3.07077961
],
[
0,
0,
0
],
[
5.60417391,
3.235571317581356,
4.456274344416411
],
[
1.8680579700000002,
1.0785237724186445,
1.6852848755835899
]
] | [{"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"Pr",
"Sr",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
0.63831496,
0,
0
],
[
0,
0.63831496,
0
],
[
0,
0,
0.74200755
]
] | -26.045683 | [
-0.031,
0.014,
0.341,
0.341
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00584187
],
[
0,
0,
-0.00584187
]
] | 0.999996 | 4.119158 | pbe | true | 300b21c0a821a60b093be22dcb440ae8_166_Sr1Pr1N2 |
[
"B",
"Cr",
"Li",
"O",
"Rb"
] | 34 | A9B3C2D2E | B3Cr2Li2O9Rb | B6 Cr4 Li4 O18 Rb2 | 5 | [
1,
1,
1
] | 3 | [
[
5.67255879,
0,
-0.03735995
],
[
0,
5.29532387,
0
],
[
-0.45015208,
0,
12.92367607
]
] | mp-770630 | [
[
-0.33761406,
1.3090212704665776,
9.692757052500001
],
[
-0.11253802,
3.9863025995334223,
3.2309190175
],
[
2.3851252385777704,
0.5264707895980821,
11.02071540933466
],
[
2.6122054314222294,
0.5264707895980821,
8.327438745665342
],
[
2.61020127857777,
4.768853080401917,
4.558877374334659
],
[
2.837281471422229,
4.768853080401917,
1.8656007106653407
],
[
1.2753828611769515,
3.418372865993756,
6.827508764994096
],
[
1.5004589011769516,
1.876951004006244,
0.3656707299940967
],
[
3.721947808823049,
3.418372865993756,
12.520645390005905
],
[
3.947023848823049,
1.876951004006244,
6.058807355005904
],
[
0.7905922496186167,
4.254620366753032,
12.401242281800272
],
[
1.0156682896186169,
1.0407035032469685,
5.939404246800272
],
[
2.498665335,
3.2166289695325605,
9.6740770775
],
[
2.723741375,
2.0786949004674393,
3.2122390425000003
],
[
4.206738420381384,
4.254620366753032,
6.946911873199729
],
[
4.431814460381384,
1.0407035032469685,
0.4850738381997281
],
[
-0.012440039450441497,
3.2462533412038432,
11.882702613099948
],
[
0.21263600054955847,
2.049070528796156,
5.420864578099947
],
[
0.6738299001914867,
0.2795328925035981,
12.141213319825644
],
[
0.8989059401914866,
5.015790977496402,
5.679375284825644
],
[
1.9793398264688344,
1.5446639240269193,
6.846133860147717
],
[
2.2044158664688345,
3.7506599459730805,
0.3842958251477156
],
[
2.0126242147010163,
3.9949179326101962,
8.591360748494093
],
[
2.2377002547010165,
1.3004059373898036,
2.129522713494094
],
[
2.498665335,
1.8573137720134973,
9.6740770775
],
[
2.723741375,
3.4380100979865027,
3.2122390425000003
],
[
2.9847064552989835,
3.9949179326101962,
10.756793406505906
],
[
3.2097824952989837,
1.3004059373898036,
4.294955371505907
],
[
3.0179908435311655,
1.5446639240269193,
12.502020294852285
],
[
3.243066883531166,
3.7506599459730805,
6.040182259852284
],
[
4.323500769808514,
0.2795328925035981,
7.206940835174357
],
[
4.548576809808513,
5.015790977496402,
0.7451028001743564
],
[
5.009770709450441,
3.2462533412038432,
7.4654515419000536
],
[
5.234846749450441,
2.049070528796156,
1.0036135069000531
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}] | [
"Rb",
"Rb",
"Li",
"Li",
"Li",
"Li",
"Cr",
"Cr",
"Cr",
"Cr",
"B",
"B",
"B",
"B",
"B",
"B",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2014-02-17 21:15:27 | [
0.17647058823529413,
0.11764705882352941,
0.11764705882352941,
0.5294117647058824,
0.058823529411764705
] | [] | -242.183825 | [
0,
0,
0.002,
0.002,
0.002,
0.002,
3.007,
3.007,
3.007,
3.007,
0.014,
0.014,
0.007,
0.007,
0.014,
0.014,
-0.044,
-0.044,
-0.013,
-0.013,
-0.039,
-0.039,
-0.02,
-0.02,
0.003,
0.003,
-0.02,
-0.02,
-0.039,
-0.039,
-0.013,
-0.013,
-0.044,
-0.044
] | [] | 11.648 | 1.081942 | pbe | true | 90ec3c5dadffef999a54bb03807f5119_13_Rb2Li4Cr4B6O18 |
[
"Co",
"La",
"Ta"
] | 4 | A2BC | CoLaTa2 | La1 Ta2 Co1 | 3 | [
1,
1,
1
] | 3 | [
[
5.17925249,
0.00103569,
0.00360243
],
[
-2.27940073,
5.26687534,
0.00039776
],
[
0.62044741,
0.80545445,
2.80158152
]
] | agm004102106 | [
[
-0.8294766599999999,
3.036164895,
1.40098964
],
[
1.44992588,
2.6339555150000002,
0.002000095
],
[
0,
0,
0
],
[
2.8998499499999997,
0.40324507000000004,
1.402591975
]
] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}] | [
"Co",
"La",
"Ta",
"Ta"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
2.6113887,
-0.04885576,
-0.16993621
],
[
-0.04885608,
2.4104643,
0.06475896
],
[
-0.16993731,
0.06475896,
2.617096
]
] | -33.507903 | [
0.041,
-0.003,
-0.001,
-0.001
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.031836 | 4.684117 | pbe | true | a04ccf9cc4f5e9f795184d881235b0e9_12_La1Ta2Co1 |
[
"Co",
"Fe",
"K",
"O",
"P"
] | 52 | A8B2CDE | CoFeKO8P2 | Co4 Fe4 K4 O32 P8 | 5 | [
1,
1,
1
] | 3 | [
[
-5.04799676,
0,
1.33333636
],
[
-0.01323134,
0,
-9.3914013
],
[
0,
-14.63169289,
0
]
] | mp-1194524 | [
[
-0.9079406388381203,
-12.073197266008533,
-2.7270477806694284
],
[
-4.1466717911618804,
-4.757350821008534,
-0.6353165093305715
],
[
-4.15328746116188,
-2.5584956239914667,
-5.331017159330572
],
[
-0.9145563088381202,
-9.874342068991467,
-7.4227484306694285
],
[
-3.9107839327426155,
-9.191992046847815,
-0.07891922601615176
],
[
-1.1438284972573847,
-1.8761456018478144,
-3.2834450639838484
],
[
-1.1504441672573849,
-5.4397008431521865,
-7.979145713983849
],
[
-3.9173996027426154,
-12.755547288152185,
-4.7746198760161525
],
[
-1.2360057254190568,
-8.013372312692232,
-4.026394044702057
],
[
-3.8186067045809433,
-0.6975258676922315,
0.6640297547020568
],
[
-3.8252223745809433,
-6.6183205773077685,
-4.031670895297943
],
[
-1.2426213954190568,
-13.934167022307768,
-8.722094694702056
],
[
-3.762627071807689,
-9.843248258430929,
-3.3479768603281688
],
[
-1.291985358192311,
-2.5274018134309273,
-0.014387429671830598
],
[
-1.298601028192311,
-4.788444631569073,
-4.710088079671831
],
[
-3.769242741807689,
-12.104291076569071,
-8.04367751032817
],
[
-1.5654986594292888,
-7.418086423287378,
-1.2455937353362634
],
[
-3.4891137705707114,
-0.1022399782873773,
-2.1167705546637365
],
[
-3.4957294405707113,
-7.213606466712623,
-6.812471204663738
],
[
-1.572114329429289,
-14.529452911712623,
-5.9412943853362625
],
[
-4.456849735015711,
-10.893097536117127,
0.6588317821594348
],
[
-0.5977626949842894,
-3.577251091117127,
-4.021196072159435
],
[
-0.6043783649842894,
-3.738595353882873,
-8.716896722159435
],
[
-4.463465405015711,
-11.054441798882873,
-4.036868867840565
],
[
-3.8869149750497933,
-10.081222501101754,
-1.8264095615548444
],
[
-1.1676974549502068,
-2.7653760561017546,
-1.5359547284451553
],
[
-1.1743131249502068,
-4.550470388898246,
-6.231655378445155
],
[
-3.8935306450497933,
-11.866316833898246,
-6.522110211554844
],
[
-4.604970973431065,
-8.57961780331673,
-3.769072400883778
],
[
-0.4628727965689346,
-1.2637713583167292,
-8.984693189116221
],
[
-0.45625712656893463,
-6.052075086683271,
-4.288992539116221
],
[
-4.598355303431066,
-13.36792153168327,
0.9266282491162222
],
[
-2.2932713295270317,
-9.747192804094295,
-3.7876663705262152
],
[
-2.7613411004729684,
-2.4313463590942956,
0.42530208052621477
],
[
-2.7679567704729684,
-4.884500085905705,
-4.270398569473785
],
[
-2.2998869995270317,
-12.200346530905705,
-8.483367020526215
],
[
-2.572447334470172,
-7.095322690854432,
-2.365523899105267
],
[
-2.482165095529828,
-14.411169135854431,
-0.9968403908947329
],
[
-2.4887807655298277,
-7.536370199145568,
-5.692541040894732
],
[
-2.579063004470172,
-0.22052375414556852,
-7.061224549105268
],
[
-0.3251443342844752,
-8.031166353366547,
-2.016207137929968
],
[
-4.729468095715524,
-0.715319908366547,
-1.346157152070032
],
[
-4.736083765715525,
-6.600526536633453,
-6.041857802070032
],
[
-0.3317600042844752,
-13.916372981633453,
-6.7119077879299684
],
[
-2.09948485956818,
-8.486814389041829,
-0.2538593266135687
],
[
-2.95512757043182,
-1.1709679440418284,
-3.108504963386431
],
[
-2.96174324043182,
-6.144878500958171,
-7.804205613386431
],
[
-2.10610052956818,
-13.460724945958171,
-4.949559976613569
],
[
-1.1187528086102843,
-6.151666143289843,
-0.4915596294488375
],
[
-3.9358596213897163,
-13.467512588289843,
-2.8708046605511623
],
[
-3.9424752913897163,
-8.480026746710157,
-7.566505310551163
],
[
-1.1253684786102842,
-1.1641803017101573,
-5.1872602794488385
]
] | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"K",
"K",
"K",
"K",
"Fe",
"Fe",
"Fe",
"Fe",
"Co",
"Co",
"Co",
"Co",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2019-01-12 00:05:11 | [
0.07692307692307693,
0.07692307692307693,
0.07692307692307693,
0.6153846153846154,
0.15384615384615385
] | [
[
-1.79417093,
0,
-2.02228607
],
[
0,
1.81851611,
0
],
[
-2.02228616,
0,
-0.25517635
]
] | -352.911443 | [
0.001,
0.001,
0.001,
0.001,
4.359,
4.359,
4.359,
4.359,
2.758,
2.758,
2.758,
2.758,
0.016,
0.016,
0.016,
0.016,
0.018,
0.018,
0.018,
0.018,
0.106,
0.106,
0.106,
0.106,
0.094,
0.094,
0.094,
0.094,
0.068,
0.068,
0.068,
0.068,
0.039,
0.039,
0.039,
0.039,
0.063,
0.063,
0.063,
0.063,
0.118,
0.118,
0.118,
0.118,
0.091,
0.091,
0.091,
0.091,
0.078,
0.078,
0.078,
0.078
] | [
[
0.03932515,
0.02941652,
-0.01036038
],
[
-0.03932515,
0.02941652,
0.01036038
],
[
-0.03932515,
-0.02941652,
0.01036038
],
[
0.03932515,
-0.02941652,
-0.01036038
],
[
0.00732327,
-0.04205914,
0.02287639
],
[
-0.00732327,
-0.04205914,
-0.02287639
],
[
-0.00732327,
0.04205914,
-0.02287639
],
[
0.00732327,
0.04205914,
0.02287639
],
[
0.02485929,
0.03435244,
0.12556728
],
[
-0.02485929,
0.03435244,
-0.12556728
],
[
-0.02485929,
-0.03435244,
-0.12556728
],
[
0.02485929,
-0.03435244,
0.12556728
],
[
0.01544883,
0.09465,
-0.01847222
],
[
-0.01544883,
0.09465,
0.01847222
],
[
-0.01544883,
-0.09465,
0.01847222
],
[
0.01544883,
-0.09465,
-0.01847222
],
[
-0.082358,
0.01575317,
-0.19123769
],
[
0.082358,
0.01575317,
0.19123769
],
[
0.082358,
-0.01575317,
0.19123769
],
[
-0.082358,
-0.01575317,
-0.19123769
],
[
0.02303044,
0.0459133,
0.01046601
],
[
-0.02303044,
0.0459133,
-0.01046601
],
[
-0.02303044,
-0.0459133,
-0.01046601
],
[
0.02303044,
-0.0459133,
0.01046601
],
[
-0.01174661,
-0.01351354,
0.08362954
],
[
0.01174661,
-0.01351354,
-0.08362954
],
[
0.01174661,
0.01351354,
-0.08362954
],
[
-0.01174661,
0.01351354,
0.08362954
],
[
0.00746377,
-0.04585803,
0.08298106
],
[
-0.00746377,
-0.04585803,
-0.08298106
],
[
-0.00746377,
0.04585803,
-0.08298106
],
[
0.00746377,
0.04585803,
0.08298106
],
[
-0.06733543,
0.02212053,
-0.00338603
],
[
0.06733543,
0.02212053,
0.00338603
],
[
0.06733543,
-0.02212053,
0.00338603
],
[
-0.06733543,
-0.02212053,
-0.00338603
],
[
0.15753416,
-0.01947782,
0.06683135
],
[
-0.15753416,
-0.01947782,
-0.06683135
],
[
-0.15753416,
0.01947782,
-0.06683135
],
[
0.15753416,
0.01947782,
0.06683135
],
[
0.01967493,
-0.05231657,
0.04540049
],
[
-0.01967493,
-0.05231657,
-0.04540049
],
[
-0.01967493,
0.05231657,
-0.04540049
],
[
0.01967493,
0.05231657,
0.04540049
],
[
-0.06859365,
-0.01282835,
0.02419683
],
[
0.06859365,
-0.01282835,
-0.02419683
],
[
0.06859365,
0.01282835,
-0.02419683
],
[
-0.06859365,
0.01282835,
0.02419683
],
[
0.02500413,
0.01162129,
0.06365019
],
[
-0.02500413,
0.01162129,
-0.06365019
],
[
-0.02500413,
-0.01162129,
-0.06365019
],
[
0.02500413,
-0.01162129,
0.06365019
]
] | 31.236 | 1.496662 | pbe | true | 4104b56226755f626d21b81c911b2421_14_K4Fe4Co4P8O32 |
[
"Co",
"Nb",
"O",
"P",
"Ti"
] | 36 | A24B6C3D2E | Co2NbO24P6Ti3 | Co2 Nb1 O24 P6 Ti3 | 5 | [
1,
1,
1
] | 3 | [
[
8.59270172,
-0.11522874,
-0.08133285
],
[
4.22780464,
7.48154177,
-0.08133286
],
[
4.22780563,
2.42918064,
7.07666284
]
] | mp-776059 | [
[
2.3912789240305514,
1.3739634502984994,
0.9697907703398805
],
[
6.134428808326779,
3.5246749705353437,
2.4878371066788922
],
[
10.940581690665162,
6.286158932326559,
4.4369876885265445
],
[
14.65696282692405,
8.42148986226758,
5.9441778739919435
],
[
0.087793692254903,
0.050443853752399,
0.035605011020361
],
[
8.49450949189875,
4.88071276537268,
3.444975331410844
],
[
5.452670479245201,
6.702192166078011,
3.154704352879151
],
[
7.253386974185373,
2.083271563245875,
5.258471074735508
],
[
8.51774730902958,
6.30404631676238,
6.726380153579595
],
[
9.735875681845032,
7.73923316524324,
1.6894387358361407
],
[
11.589239499180348,
3.1036128782164774,
3.6870488741642204
],
[
8.536248906755521,
3.41978436852041,
0.2017094533668867
],
[
4.462069351096179,
3.5573871891061657,
3.4728590607939656
],
[
5.320475880354998,
3.9633731265893757,
0.781041953767314
],
[
5.461091821573826,
7.450619443706613,
1.795792514024525
],
[
6.10352093336864,
1.6069386993137256,
2.1887436258571245
],
[
6.0733725020998595,
7.5712951622241365,
4.275036833582336
],
[
6.3624971999517665,
5.450056263351665,
3.0531676503859604
],
[
6.367993543679931,
2.6091379045334597,
6.418815104648578
],
[
7.266611311465224,
3.1286855785642107,
4.11266411238935
],
[
3.2270912377455874,
2.8052224205878624,
-0.045712228419470306
],
[
7.912684693081835,
3.798583203454629,
1.5705109600890896
],
[
7.88702095150522,
7.739629887067481,
6.6160775961917695
],
[
4.048711585457627,
0.41754663767405,
1.3111333159093563
],
[
8.72944858305893,
1.941298896605405,
5.702139899408333
],
[
9.187080421361708,
2.015556562674712,
0.30856523371810385
],
[
9.1433659059487,
5.9535094886168345,
5.348252977252933
],
[
9.599685520103714,
4.508418644609494,
-0.08066259525338859
],
[
9.748102405588135,
6.680859475504207,
2.8266306028645807
],
[
10.65848348830577,
7.210647811290329,
0.5317364484881232
],
[
10.681033863790953,
4.357181755645236,
3.8183386982562806
],
[
2.3996964309762445,
2.3365081155719176,
2.6585083967871035
],
[
10.929789237671674,
8.198249884168924,
4.761148437475786
],
[
11.59721058084889,
2.3689017227297167,
5.076659866021356
],
[
11.752306049615886,
5.80049180639174,
6.130067731053641
],
[
12.587063344661708,
6.265951982814848,
3.4123032474600943
]
] | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}] | [
"Ti",
"Ti",
"Ti",
"Nb",
"Co",
"Co",
"P",
"P",
"P",
"P",
"P",
"P",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2014-02-21 07:39:35 | [
0.05555555555555555,
0.027777777777777776,
0.6666666666666666,
0.16666666666666666,
0.08333333333333333
] | [] | -278.445304 | [
-0.317,
-0.327,
0.311,
0.487,
2.311,
2.343,
0.004,
0.004,
0.003,
0.004,
0.003,
0.004,
0.001,
0.002,
0.014,
0.001,
-0.002,
0.012,
0.013,
0.012,
0.001,
0.012,
0.009,
0.001,
-0.003,
0.014,
0.009,
-0.003,
0.008,
0.009,
0.009,
0.002,
-0.006,
0.01,
-0.005,
-0.005
] | [] | 4.945 | 3.801733 | pbe | true | c2a4b65474442a82a693effaf54e8e0b_146_Ti3Nb1Co2P6O24 |
[
"B",
"Er",
"Na",
"O",
"Te"
] | 34 | A10B2C2D2E | B2Er2Na2O10Te | Na4 Er4 B4 Te2 O20 | 5 | [
1,
1,
1
] | 3 | [
[
9.97788839,
0,
0
],
[
0,
6.33475411,
-0.02588078
],
[
0,
1.59958157,
6.56792209
]
] | agm003242496 | [
[
6.105486169799076,
2.8967875390870823,
1.1044404252023579
],
[
1.1165419747990757,
4.237757355912918,
2.1536398397976417
],
[
3.8724022202009247,
5.037548140912919,
5.437600884797642
],
[
8.861346415200925,
3.696578324087082,
4.388401470202358
],
[
8.322885277963683,
5.5708802560575155,
0.12601179249857208
],
[
3.333941082963683,
1.5636646389424853,
3.132068472501428
],
[
1.6550031120363173,
2.363455423942485,
6.4160295175014275
],
[
6.643947307036318,
6.370671041057515,
3.4099728374985716
],
[
3.998915359358671,
4.788349634324664,
2.4118402665938232
],
[
8.987859554358671,
2.3461952606753362,
0.8462399984061764
],
[
5.978973030641329,
3.145986045675336,
4.130201043406176
],
[
0.9900288356413292,
5.588140419324664,
5.695801311593823
],
[
4.988944195,
0,
0
],
[
0,
0.799790785,
3.283961045
],
[
8.273625540549975,
3.3934613813918713,
0.36455150437987044
],
[
3.284681345549976,
3.741083513608129,
2.8935287606201294
],
[
1.7042628494500245,
4.540874298608129,
6.177489805620129
],
[
6.693207044450024,
4.193252166391871,
3.6485125493798707
],
[
6.498539539528847,
0.3181351148341205,
1.174354815950294
],
[
1.5095953445288475,
6.8164097801658805,
2.0837254490497057
],
[
3.479348850471153,
7.61620056516588,
5.367686494049706
],
[
8.468293045471153,
1.1179258998341204,
4.458315860950293
],
[
4.375118270733178,
4.736948688405856,
1.0372725524629225
],
[
9.364062465733179,
2.3975962065941445,
2.220807712537077
],
[
5.602770119266822,
3.197386991594145,
5.504768757537077
],
[
0.6138259242668218,
5.536739473405856,
4.321233597462922
],
[
9.364528832236527,
1.2691278053860349,
0.0712209248497374
],
[
4.3755846372365275,
5.865417089613966,
3.1868593401502627
],
[
0.6133595577634732,
6.665207874613967,
6.470820385150263
],
[
5.602303752763474,
2.0689185903860348,
3.3551819698497374
],
[
3.813844487712112,
1.239706527034823,
0.8985825930359547
],
[
8.802788682712112,
5.8948383679651775,
2.359497671964045
],
[
6.164043902287888,
6.694629152965178,
5.643458716964045
],
[
1.1750997072878882,
2.039497312034823,
4.182543638035955
]
] | [{"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"Na",
"Na",
"Na",
"Na",
"Er",
"Er",
"Er",
"Er",
"B",
"B",
"B",
"B",
"Te",
"Te",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.11764705882352941,
0.11764705882352941,
0.11764705882352941,
0.5882352941176471,
0.058823529411764705
] | [
[
0.58022565,
0,
0
],
[
0,
0.62863153,
-0.06609987
],
[
0,
-0.06609989,
0.54924405
]
] | -239.072563 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00051156,
-0.00066372,
0.00271977
],
[
-0.00051156,
0.00066372,
-0.00271977
],
[
0.00051156,
0.00066372,
-0.00271977
],
[
0.00051156,
-0.00066372,
0.00271977
],
[
0.00089698,
-0.00067088,
0.00435293
],
[
0.00089698,
0.00067088,
-0.00435293
],
[
-0.00089698,
0.00067088,
-0.00435293
],
[
-0.00089698,
-0.00067088,
0.00435293
],
[
0.00101062,
0.00313648,
-0.00183991
],
[
0.00101062,
-0.00313648,
0.00183991
],
[
-0.00101062,
-0.00313648,
0.00183991
],
[
-0.00101062,
0.00313648,
-0.00183991
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00188476,
-0.00071525,
0.00154155
],
[
0.00188476,
0.00071525,
-0.00154155
],
[
-0.00188476,
0.00071525,
-0.00154155
],
[
-0.00188476,
-0.00071525,
0.00154155
],
[
-0.00211765,
0.00087769,
0.00084235
],
[
-0.00211765,
-0.00087769,
-0.00084235
],
[
0.00211765,
-0.00087769,
-0.00084235
],
[
0.00211765,
0.00087769,
0.00084235
],
[
-0.00292927,
-0.00372354,
-0.00070687
],
[
-0.00292927,
0.00372354,
0.00070687
],
[
0.00292927,
0.00372354,
0.00070687
],
[
0.00292927,
-0.00372354,
-0.00070687
],
[
-0.00227163,
0.00131529,
-0.00255992
],
[
-0.00227163,
-0.00131529,
0.00255992
],
[
0.00227163,
-0.00131529,
0.00255992
],
[
0.00227163,
0.00131529,
-0.00255992
],
[
-0.00051452,
-0.00224996,
0.00376767
],
[
-0.00051452,
0.00224996,
-0.00376767
],
[
0.00051452,
0.00224996,
-0.00376767
],
[
0.00051452,
-0.00224996,
0.00376767
]
] | -0.000063 | 0 | pbe | true | 5b156987114e42d1fabb2aaf4da5ebac_14_Na4Er4B4Te2O20 |
[
"B",
"F",
"H",
"Li",
"O"
] | 72 | A4B2CDE | BF4H2LiO | B8 F32 H16 Li8 O8 | 5 | [
1,
1,
1
] | 3 | [
[
5.18254079,
0,
0
],
[
0,
10.32920514,
0
],
[
0,
0,
13.46477632
]
] | mp-730585 | [
[
0.1592219050559725,
7.746903854999999,
0
],
[
2.4320484899440276,
7.746903854999999,
6.73238816
],
[
5.023318884944027,
2.582301285,
0
],
[
2.7504923000559724,
2.582301285,
6.73238816
],
[
1.2956351975,
8.961680871155096,
3.36619408
],
[
1.2956351975,
6.532126838844902,
10.09858224
],
[
3.8869055925,
1.367524268844903,
10.09858224
],
[
3.8869055925,
3.797078301155097,
3.36619408
],
[
2.6449435859932664,
6.496052709645761,
1.6904990314863937
],
[
2.6449435859932664,
8.997755000354237,
11.774277288513606
],
[
5.128867599006734,
6.496052709645761,
5.041889128513606
],
[
5.128867599006734,
8.997755000354237,
8.422887191486394
],
[
2.537597204006733,
3.833152430354238,
11.774277288513606
],
[
2.537597204006733,
1.3314501396457612,
1.6904990314863937
],
[
0.0536731909932666,
3.833152430354238,
8.422887191486394
],
[
0.0536731909932666,
1.3314501396457612,
5.041889128513606
],
[
4.305834877973637,
6.533052852085704,
11.526816243394117
],
[
4.305834877973637,
8.960754857914296,
1.9379600766058815
],
[
3.4679763070263636,
6.533052852085704,
8.670348236605882
],
[
3.4679763070263636,
8.960754857914296,
4.794428083394119
],
[
0.8767059120263634,
3.7961522879142957,
1.9379600766058815
],
[
0.8767059120263634,
1.3684502820857039,
11.526816243394117
],
[
1.7145644829736368,
3.7961522879142957,
4.794428083394119
],
[
1.7145644829736368,
1.3684502820857039,
8.670348236605882
],
[
0.2076930170804608,
5.568927323327338,
12.100199335670656
],
[
0.2076930170804608,
9.924880386672662,
1.364576984329344
],
[
2.3835773779195395,
5.568927323327338,
8.096965144329344
],
[
2.3835773779195395,
9.924880386672662,
5.367811175670656
],
[
4.974847772919539,
4.760277816672662,
1.364576984329344
],
[
4.974847772919539,
0.4043247533273376,
12.100199335670656
],
[
2.798963412080461,
4.760277816672662,
5.367811175670656
],
[
2.798963412080461,
0.4043247533273376,
8.096965144329344
],
[
0.0655739630601594,
6.4866647016781185,
11.79585055313351
],
[
0.0655739630601594,
9.007143008321881,
1.6689257668664896
],
[
2.5256964319398407,
6.4866647016781185,
8.40131392686649
],
[
2.5256964319398407,
9.007143008321881,
5.063462393133511
],
[
5.116966826939841,
3.8425404383218815,
1.6689257668664896
],
[
5.116966826939841,
1.322062131678118,
11.79585055313351
],
[
2.6568443580601593,
3.8425404383218815,
5.063462393133511
],
[
2.6568443580601593,
1.322062131678118,
8.40131392686649
],
[
1.5252328969596984,
6.482778028368039,
0.8265641090245248
],
[
1.5252328969596984,
9.01102968163196,
12.638212210975475
],
[
1.0660374980403013,
6.482778028368039,
5.905824050975475
],
[
1.0660374980403013,
9.01102968163196,
7.558952269024525
],
[
3.657307893040301,
3.846427111631961,
12.638212210975475
],
[
3.657307893040301,
1.3181754583680387,
0.8265641090245248
],
[
4.116503291959699,
3.846427111631961,
7.558952269024525
],
[
4.116503291959699,
1.3181754583680387,
5.905824050975475
],
[
2.64178265071463,
5.32057511699477,
2.478666849709043
],
[
2.64178265071463,
10.173232593005228,
10.986109470290957
],
[
5.13202853428537,
5.32057511699477,
4.253721310290957
],
[
5.13202853428537,
10.173232593005228,
9.211055009709044
],
[
2.54075813928537,
5.008630023005229,
10.986109470290957
],
[
2.54075813928537,
0.15597254699477098,
2.478666849709043
],
[
0.0505122557146298,
5.008630023005229,
9.211055009709044
],
[
0.0505122557146298,
0.15597254699477098,
4.253721310290957
],
[
3.8442097484556643,
6.535693719963847,
0.924167714260704
],
[
3.8442097484556643,
8.958113990036152,
12.540608605739296
],
[
3.9296014365443357,
6.535693719963847,
5.8082204457392965
],
[
3.9296014365443357,
8.958113990036152,
7.656555874260704
],
[
1.338331041544336,
3.7935114200361517,
12.540608605739296
],
[
1.338331041544336,
1.3710911499638476,
0.924167714260704
],
[
1.2529393534556639,
3.7935114200361517,
7.656555874260704
],
[
1.2529393534556639,
1.3710911499638476,
5.8082204457392965
],
[
2.5979564945239946,
7.64354982836916,
2.5237947207843394
],
[
2.5979564945239946,
7.850257881630839,
10.940981599215661
],
[
5.175854690476005,
7.64354982836916,
4.208593439215661
],
[
5.175854690476005,
7.850257881630839,
9.256182880784339
],
[
2.584584295476005,
2.68565531163084,
10.940981599215661
],
[
2.584584295476005,
2.47894725836916,
2.5237947207843394
],
[
0.006686099523994801,
2.68565531163084,
9.256182880784339
],
[
0.006686099523994801,
2.47894725836916,
4.208593439215661
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}] | [
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F"
] | 2014-01-06 06:53:48 | [
0.1111111111111111,
0.4444444444444444,
0.2222222222222222,
0.1111111111111111,
0.1111111111111111
] | [] | -389.413403 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [] | 0 | -2.079281 | pbe | true | 75cf744e725f398249e32135ea1b5ecd_52_Li8B8H16O8F32 |
[
"Sm",
"Tc"
] | 12 | A3B | SmTc3 | Sm3 Tc9 | 2 | [
1,
1,
1
] | 3 | [
[
5.47210713,
-0.03878512,
-0.15055875
],
[
-2.7616034,
4.72429967,
0.15055875
],
[
-2.90980074,
-1.4434728,
8.71173654
]
] | agm003297120 | [
[
-0.0978462237250129,
0.05660265036205699,
3.7139817727589715
],
[
-0.10145078627498642,
3.185439099637943,
4.997754767241029
],
[
0,
0,
0
],
[
2.609690348811866,
-0.0760700443962143,
2.0207856355219227
],
[
-1.3946645915132903,
2.4999461313661917,
2.1713443855219228
],
[
1.3231349429613668,
2.3613364574231976,
2.2110172583736984
],
[
-2.83570207,
1.640413435,
4.431147645
],
[
-2.790657405641341,
1.614355732399142,
8.643834804628685
],
[
2.591360395641342,
1.627686017600858,
0.0679017353713143
],
[
1.195367581513291,
0.7420956186338082,
6.540392154478078
],
[
-2.8089873588118657,
3.318111794396214,
6.690950904478077
],
[
-1.5224319529613657,
0.880705292576802,
6.500719281626301
]
] | [{"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}] | [
"Sm",
"Sm",
"Sm",
"Tc",
"Tc",
"Tc",
"Tc",
"Tc",
"Tc",
"Tc",
"Tc",
"Tc"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
[
4.8445373,
-0.08788495,
0.06588993
],
[
-0.08788495,
4.743455,
-0.03811639
],
[
0.0658903,
-0.0381166,
4.9621735
]
] | -107.063422 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00060926,
-0.00035245,
-0.00210905
],
[
-0.00060926,
0.00035245,
0.00210905
],
[
0,
0,
0
],
[
0.00114894,
0.00435923,
0.00296072
],
[
-0.00320614,
-0.00316917,
0.00296072
],
[
0.00000399,
-0.00000231,
0.0043558
],
[
0,
0,
0
],
[
0.00377401,
-0.00218321,
0.00552068
],
[
-0.00377401,
0.00218321,
-0.00552068
],
[
0.00320614,
0.00316917,
-0.00296072
],
[
-0.00114894,
-0.00435923,
-0.00296072
],
[
-0.00000399,
0.00000231,
-0.0043558
]
] | 0.000013 | 14.092718 | pbe | true | f8b96ef137941cf3d66fddf0bf2c7cc7_12_Sm3Tc9 |
[
"Sm",
"Th"
] | 2 | AB | SmTh | Sm1 Th1 | 2 | [
1,
1,
1
] | 3 | [
[
6.24050519,
-0.01123844,
-0.00687171
],
[
5.21950674,
3.42064039,
-0.00687171
],
[
5.21950574,
1.552825,
3.04787818
]
] | agm005262321 | [
[
0,
0,
0
],
[
8.339758835,
2.481113475,
1.51706738
]
] | [{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}] | [
"Sm",
"Th"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
0.29397675,
-0.02542799,
-0.01554797
],
[
-0.02542799,
0.37188283,
-0.00462559
],
[
-0.01554797,
-0.00462559,
0.3766195
]
] | -12.034745 | [
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000005 | 2.705133 | pbe | true | 86de5c7bbb57aa8e465dbc1a62dd8907_166_Sm1Th1 |
[
"Sm",
"Tl"
] | 4 | A3B | SmTl3 | Sm1 Tl3 | 2 | [
1,
1,
1
] | 3 | [
[
5.4914379,
0,
0
],
[
2.74571895,
4.75099723,
0.00021507
],
[
2.74571895,
1.58385311,
4.47915633
]
] | agm002357240 | [
[
5.4914379,
6.334783222437709,
4.479328173795002
],
[
5.4914379,
3.1674840524648262,
2.239728074806129
],
[
2.7457189774571895,
1.5837097501839832,
1.1198415509371296
],
[
8.23715687745719,
4.751142490063142,
3.359526221090341
]
] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}] | [
"Tl",
"Tl",
"Tl",
"Sm"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
[
3.2823858,
0,
0
],
[
0,
3.3199558,
-0.05390601
],
[
0,
-0.05390687,
3.359448
]
] | -12.282692 | [
0,
0,
0,
0
] | [
[
0,
-0.00008649,
-0.00007904
],
[
0,
0.00010634,
0.00007276
],
[
0,
-0.00000187,
9.4e-7
],
[
0,
-0.00001798,
0.00000534
]
] | -0 | 2.246084 | pbe | true | 0cbd0caedbec1f99c978b0e4f0b574a8_225_Sm1Tl3 |
[
"Bi",
"Li",
"Mg"
] | 8 | A2BC | Bi2LiMg | Li2 Mg2 Bi4 | 3 | [
1,
1,
1
] | 3 | [
[
8.12246283,
0,
0
],
[
0,
8.12246283,
0
],
[
4.06123142,
4.06123142,
3.30770552
]
] | agm002846369 | [
[
0,
0,
0
],
[
8.1224628325,
4.0612314175,
1.65385276
],
[
6.08953124714791,
2.03061570875,
0.82692638
],
[
2.03293158535209,
6.09184712375,
0.82692638
],
[
6.09184712625,
6.09416300285209,
2.48077914
],
[
10.15307854125,
10.15076266464791,
2.48077914
],
[
4.061231415,
4.061231415,
0
],
[
4.0612314175,
8.1224628325,
1.65385276
]
] | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}] | [
"Mg",
"Mg",
"Bi",
"Bi",
"Bi",
"Bi",
"Li",
"Li"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
0.02340984,
0,
0
],
[
0,
0.02340984,
0
],
[
0,
0,
1.3573899
]
] | -23.152721 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.01218722,
0,
0
],
[
-0.01218722,
0,
0
],
[
0,
-0.01218722,
0
],
[
0,
0.01218722,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 6.419751 | pbe | true | 5e73d9dadf359c643125a28066dfc2ed_122_Li2Mg2Bi4 |
[
"Al",
"Sb"
] | 8 | A7B | Al7Sb | Al7 Sb1 | 2 | [
1,
1,
1
] | 3 | [
[
0,
4.18769035,
4.18769035
],
[
4.18769035,
0,
4.18769035
],
[
4.18769035,
4.18769035,
0
]
] | agm005491527 | [
[
2.093845175,
2.093845175,
4.18769035
],
[
2.093845175,
4.18769035,
2.093845175
],
[
0,
2.093845175,
2.093845175
],
[
2.093845175,
2.093845175,
0
],
[
2.093845175,
0,
2.093845175
],
[
4.18769035,
2.093845175,
2.093845175
],
[
4.18769035,
4.18769035,
4.18769035
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}] | [
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Sb"
] | 2023-11-16 06:57:59 | [
0.875,
0.125
] | [
[
0.30900937,
0,
0
],
[
0,
0.30900937,
0
],
[
0,
0,
0.30900937
]
] | -29.08005 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000021 | 5.251634 | pbe | true | 6625e089d15b587d19d1aaceccf3af5b_225_Al7Sb1 |
[
"B",
"Fe",
"Li",
"Mn",
"O"
] | 36 | A18B6C6D5E | B6Fe5Li6MnO18 | B6 Fe5 Li6 Mn1 O18 | 5 | [
1,
1,
1
] | 3 | [
[
8.24169177,
-0.00454446,
0
],
[
-0.00765883,
14.29531826,
0
],
[
0,
0,
3.13699281
]
] | mp-778494 | [
[
2.4130722787465704,
14.185632710533339,
1.568496405
],
[
2.7993705272136484,
5.116969957994071,
1.568496405
],
[
3.0021886236393955,
9.287957719791171,
1.568496405
],
[
6.534901967170256,
7.030169918302516,
1.568496405
],
[
6.9418741896925376,
12.236330336196183,
1.568496405
],
[
7.145379869205463,
2.161559960524913,
1.568496405
],
[
5.220830770224037,
0.0794342295515908,
0
],
[
1.1135343737518546,
7.206476499679865,
0
],
[
1.4490180149500163,
11.667632873417615,
0
],
[
1.5373637135299367,
2.5714080782075146,
0
],
[
5.57066114133015,
4.519344573312616,
0
],
[
5.662148903339281,
9.714602081964692,
0
],
[
-0.0030922468451700003,
9.528617326103566,
1.568496405
],
[
0.0016640877883608994,
14.280548061296951,
0
],
[
8.238130114228534,
4.761814833587632,
1.568496405
],
[
4.11171637444723,
2.40863751633046,
1.568496405
],
[
4.115803441685158,
7.141725681218811,
0
],
[
4.107800186182072,
11.89329563360634,
1.568496405
],
[
0.0881939895293801,
6.153905800260838,
1.568496405
],
[
0.1497304485356046,
10.909999900952416,
1.568496405
],
[
1.1178445915850856,
8.701150416414722,
1.568496405
],
[
1.147739542808404,
3.992582421094219,
1.568496405
],
[
1.2653185211181461,
13.690809151924782,
0
],
[
2.8497815274724667,
1.8277909647811041,
1.568496405
],
[
2.8682881474124367,
11.269425120223422,
1.568496405
],
[
2.9616364529795405,
6.3670074127038445,
0
],
[
4.017443950158075,
8.529212621063076,
0
],
[
4.1852390323534605,
13.275911575360027,
1.568496405
],
[
4.2563169395298175,
3.791817114280226,
1.568496405
],
[
5.251684501297021,
1.5998002016417723,
1.568496405
],
[
5.2721060839330285,
11.131260908942707,
1.568496405
],
[
5.365417924264489,
6.535038555574942,
0
],
[
6.96201843792736,
8.961867188696283,
1.568496405
],
[
6.99282133278074,
4.151081479246978,
1.568496405
],
[
7.109241924313611,
13.481373625924894,
0
],
[
8.140052723985729,
1.3715989551548227,
0
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}] | [
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Mn",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"B",
"B",
"B",
"B",
"B",
"B",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2014-02-23 23:21:16 | [
0.16666666666666666,
0.1388888888888889,
0.16666666666666666,
0.027777777777777776,
0.5
] | [] | -251.145764 | [
0.001,
0.001,
0.001,
0.001,
0.001,
0.001,
4.627,
3.757,
3.758,
3.758,
3.757,
3.757,
0.016,
0.013,
0.013,
0.017,
0.012,
0.016,
0.046,
0.037,
0.037,
0.046,
0.033,
0.038,
0.046,
0.034,
0.034,
0.044,
0.037,
0.04,
0.047,
0.035,
0.037,
0.046,
0.027,
0.035
] | [] | 24.206 | 1.942391 | pbe | true | 251ebae1b3a13ee5a59d937a7f48ec5a_6_Li6Mn1Fe5B6O18 |
[
"Cr",
"P",
"S",
"Te",
"Ti"
] | 5 | ABCDE | CrPSTeTi | Ti1 Cr1 Te1 P1 S1 | 5 | [
1,
1,
1
] | 3 | [
[
4.64352501,
0,
0.02114876
],
[
0,
3.67879021,
0
],
[
-1.40668065,
0,
5.91259819
]
] | agm002125360 | [
[
2.2434470143935155,
1.839395105,
5.743780669472186
],
[
1.276850267544705,
0,
0.8755541188196077
],
[
2.0703154994053707,
0,
3.4868789803440436
],
[
3.649280512117781,
0,
1.4742399757714117
],
[
-0.09359854799582158,
1.839395105,
5.390562853172362
]
] | [{"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}, {"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}] | [
"Ti",
"Cr",
"Te",
"P",
"S"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.2,
0.2,
0.2
] | [
[
1.8611847,
0,
0.03358715
],
[
0,
1.8806573,
0
],
[
0.03358663,
0,
1.8823048
]
] | -32.917488 | [
-0.109,
2.263,
-0.054,
-0.056,
-0.05
] | [
[
0.00008255,
0,
0.00105407
],
[
0.00176775,
0,
0.00069651
],
[
0.0009393,
0,
-0.00290071
],
[
-0.0017656,
0,
-0.00115944
],
[
-0.001024,
0,
0.00230957
]
] | 2.107317 | 3.841117 | pbe | true | 7ee599a6f34672cb21c49cc270ed9bae_6_Ti1Cr1Te1P1S1 |
[
"Al",
"Sb"
] | 18 | A5B4 | Al5Sb4 | Al10 Sb8 | 2 | [
1,
1,
1
] | 3 | [
[
8.75970728,
0,
0
],
[
-4.37985364,
7.58612903,
0
],
[
0,
0,
6.04227932
]
] | agm005523929 | [
[
0,
0,
0
],
[
0,
0,
3.02113966
],
[
-1.5780030144385881,
2.733181393992901,
1.51056983
],
[
2.8018506255614124,
4.8529476360071,
1.51056983
],
[
3.1560060288771763,
0,
1.51056983
],
[
-2.8018506255614124,
4.8529476360071,
4.53170949
],
[
1.5780030144385881,
2.733181393992901,
4.53170949
],
[
5.603701251122825,
0,
4.53170949
],
[
-3.016525560246027,
5.224775529786744,
1.51056983
],
[
1.3633280797539729,
2.3613535002132555,
1.51056983
],
[
6.033051120492054,
0,
1.51056983
],
[
-1.3633280797539729,
2.3613535002132555,
4.53170949
],
[
3.016525560246027,
5.224775529786744,
4.53170949
],
[
2.7266561595079457,
0,
4.53170949
],
[
4.379853683798537,
2.52870965137957,
0
],
[
-4.379853673827111e-8,
5.0574193786204305,
3.02113966
],
[
-4.379853673827111e-8,
5.0574193786204305,
0
],
[
4.379853683798537,
2.52870965137957,
3.02113966
]
] | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}] | [
"Sb",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
] | 2023-11-16 06:57:59 | [
0.5555555555555556,
0.4444444444444444
] | [
[
-0.01370201,
0,
0
],
[
0,
-0.01370201,
0
],
[
0,
0,
0.01778109
]
] | -66.715398 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.0012439,
-0.0021545,
0
],
[
0.0012439,
0.0021545,
0
],
[
-0.0024878,
0,
0
],
[
-0.0012439,
0.0021545,
0
],
[
-0.0012439,
-0.0021545,
0
],
[
0.0024878,
0,
0
],
[
-0.0001043,
0.00018065,
0
],
[
-0.0001043,
-0.00018065,
0
],
[
0.00020859,
0,
0
],
[
0.0001043,
-0.00018065,
0
],
[
0.0001043,
0.00018065,
0
],
[
-0.00020859,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000021 | 9.43655 | pbe | true | 16fbbd0932899135d1f700a696da8279_193_Al10Sb8 |
[
"B",
"Fe",
"Li",
"Mn",
"O"
] | 36 | A6B2C2DE | B2FeLi2MnO6 | B6 Fe3 Li6 Mn3 O18 | 5 | [
1,
1,
1
] | 3 | [
[
8.24375345,
-0.01095977,
0
],
[
-0.01880543,
14.30911385,
0
],
[
0,
0,
3.1651112
]
] | mp-775261 | [
[
2.3947945868454403,
14.166225884238962,
1.5825556
],
[
2.8100701400294916,
5.1131045684500895,
1.5825556
],
[
3.0211045873297495,
9.31310564726211,
1.5825556
],
[
6.526061642987695,
7.031920982088877,
1.5825556
],
[
6.9198739391046376,
12.261602921573013,
1.5825556
],
[
7.144641949846281,
2.1463969286706512,
1.5825556
],
[
1.0890032095675808,
7.243006220105877,
0
],
[
1.5779260681523335,
2.570191301669602,
0
],
[
5.23054828149192,
0.07811399592828559,
0
],
[
1.426888221375296,
11.675450352038593,
0
],
[
5.5628811889414616,
4.523564314764531,
0
],
[
5.658244315605394,
9.726095459880808,
0
],
[
8.224631751039448,
9.548692461569216,
1.5825556
],
[
8.223062121874316,
14.280009228391194,
0
],
[
8.219929839446097,
4.7589399900379785,
1.5825556
],
[
4.133742181428492,
2.392572267397154,
1.5825556
],
[
4.122769914495952,
7.1392524682915806,
0
],
[
4.095335146036513,
11.906822215205018,
1.5825556
],
[
0.0661004377218293,
6.154075806343049,
1.5825556
],
[
0.1286004799441125,
10.94153996768285,
1.5825556
],
[
1.1181248837408049,
8.746439209248631,
1.5825556
],
[
1.1332264448165836,
4.0023895389557556,
1.5825556
],
[
1.250766576527639,
13.708626833920931,
0
],
[
2.8707434255379822,
1.7981574882561637,
1.5825556
],
[
2.842715169569559,
11.302061760251423,
1.5825556
],
[
2.988161629848712,
6.33921423918487,
0
],
[
4.0074592977330035,
8.530533097989817,
0
],
[
4.194906649227902,
13.288886864599535,
1.5825556
],
[
4.26176137353222,
3.7774373043984095,
1.5825556
],
[
5.26764621957017,
1.58603730481606,
1.5825556
],
[
5.247984872034267,
11.123996244224637,
1.5825556
],
[
5.386909659669766,
6.549153059620678,
0
],
[
6.954276464845762,
8.974838748435657,
1.5825556
],
[
6.972775812797428,
4.143562651285274,
1.5825556
],
[
7.097150375511874,
13.466318869335687,
0
],
[
8.10320176552573,
1.3565913129272462,
0
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}] | [
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Mn",
"Mn",
"Mn",
"Fe",
"Fe",
"Fe",
"B",
"B",
"B",
"B",
"B",
"B",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2014-02-20 19:30:42 | [
0.16666666666666666,
0.08333333333333333,
0.16666666666666666,
0.08333333333333333,
0.5
] | [] | -256.105918 | [
0,
0,
0.001,
0.001,
0.001,
0,
4.629,
4.629,
4.629,
3.759,
3.759,
3.759,
0.017,
0.013,
0.019,
0.019,
0.012,
0.016,
0.042,
0.036,
0.04,
0.044,
0.034,
0.041,
0.045,
0.027,
0.035,
0.043,
0.037,
0.039,
0.047,
0.034,
0.037,
0.046,
0.027,
0.029
] | [] | 25.946 | 1.933292 | pbe | true | 2f7585e87f4b3e3d9536220cf953230e_6_Li6Mn3Fe3B6O18 |
[
"B",
"Fe",
"Li",
"Mn",
"O"
] | 36 | A9B3C3D2E | B3Fe2Li3MnO9 | B6 Fe4 Li6 Mn2 O18 | 5 | [
1,
1,
1
] | 3 | [
[
8.26020373,
-0.00815808,
0
],
[
-0.01394331,
14.30411303,
0
],
[
0,
0,
3.14897988
]
] | mp-774373 | [
[
2.403987544872261,
14.196762084653933,
1.57448994
],
[
2.7985904558308956,
5.117297651274149,
1.57448994
],
[
3.00612295143694,
9.292374291948581,
1.57448994
],
[
6.544218717034596,
7.004669199307264,
1.57448994
],
[
6.9533070951462745,
12.249324755252267,
1.57448994
],
[
7.167524819647081,
2.1623317059712717,
1.57448994
],
[
5.233037794295585,
0.0801736352910974,
0
],
[
5.707007776652057,
9.719417961422034,
0
],
[
1.12176776698233,
7.204654910657144,
0
],
[
1.442290642497596,
11.679213023068137,
0
],
[
1.548996731036617,
2.575519563120419,
0
],
[
5.574120162568332,
4.521906135070638,
0
],
[
0.014049627427981904,
9.52536031635637,
1.57448994
],
[
-0.0037941143854928008,
14.293969267162277,
0
],
[
8.254081664941438,
4.759895309153438,
1.57448994
],
[
4.122002968683995,
2.4071186178660247,
1.57448994
],
[
4.106044952905622,
7.145300028889765,
0
],
[
4.09738852740039,
11.91391292269563,
1.57448994
],
[
0.09549760030438481,
6.156073454458934,
1.57448994
],
[
0.14466013273855352,
10.909027047875618,
1.57448994
],
[
1.1357234657449864,
8.700797986116498,
1.57448994
],
[
1.143316057161645,
3.9816764668956752,
1.57448994
],
[
1.2611084049766668,
13.705380384676355,
0
],
[
2.855419826558175,
1.8280867077451317,
1.57448994
],
[
2.8585912536301006,
11.288301022234927,
1.57448994
],
[
2.963377790384241,
6.343835572309224,
0
],
[
3.9863527526112463,
8.524075363918646,
0
],
[
4.178402584611016,
13.304191787348136,
1.57448994
],
[
4.2658558418840045,
3.791935766171052,
1.57448994
],
[
5.264102450458611,
1.5975587086767884,
1.57448994
],
[
5.268706265417925,
11.158286943104304,
1.57448994
],
[
5.371433418975243,
6.543238207536907,
0
],
[
6.999492500151447,
8.935074699389496,
1.57448994
],
[
6.996793814945865,
4.156107983902104,
1.57448994
],
[
7.120053810452553,
13.489611271748835,
0
],
[
8.158898231422874,
1.3769711427452003,
0
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}] | [
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Mn",
"Mn",
"Fe",
"Fe",
"Fe",
"Fe",
"B",
"B",
"B",
"B",
"B",
"B",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2014-02-19 23:36:04 | [
0.16666666666666666,
0.1111111111111111,
0.16666666666666666,
0.05555555555555555,
0.5
] | [] | -253.61752 | [
0.001,
0.001,
0.001,
0.001,
0,
0.001,
4.629,
4.628,
3.757,
3.759,
3.758,
3.757,
0.017,
0.013,
0.013,
0.017,
0.012,
0.019,
0.046,
0.038,
0.036,
0.046,
0.033,
0.038,
0.046,
0.034,
0.028,
0.043,
0.037,
0.04,
0.044,
0.035,
0.04,
0.046,
0.027,
0.035
] | [] | 25.076 | 1.938986 | pbe | true | f31944857b842d481b660d46b69fff78_6_Li6Mn2Fe4B6O18 |
[
"B",
"Fe",
"Li",
"Mn",
"O"
] | 36 | A9B3C3D2E | B3FeLi3Mn2O9 | B6 Fe2 Li6 Mn4 O18 | 5 | [
1,
1,
1
] | 3 | [
[
8.25393036,
-0.00462352,
0
],
[
-0.00778858,
14.31657159,
0
],
[
0,
0,
3.17052319
]
] | mp-780297 | [
[
2.401957618142629,
14.187769652631333,
1.585261595
],
[
2.805675744271477,
5.121418681807578,
1.585261595
],
[
3.020348934533994,
9.318435334354456,
1.585261595
],
[
6.544545254042102,
7.033402254165403,
1.585261595
],
[
6.9420060954096625,
12.278263897121175,
1.585261595
],
[
7.164394967623913,
2.1529727815117083,
1.585261595
],
[
1.1137527215325318,
7.240563109410074,
0
],
[
5.227638369139549,
0.084576836666896,
0
],
[
5.557316984896753,
4.501012637649314,
0
],
[
5.699081346368169,
9.728785375351796,
0
],
[
1.4430210031102988,
11.683455870149636,
0
],
[
1.5499003831178215,
2.5710101959438507,
0
],
[
0.0087656691815818,
9.559243048364893,
1.585261595
],
[
0.0019039375737639995,
14.304259066790122,
0
],
[
0.0060167844439116,
4.755797339963587,
1.585261595
],
[
4.104185178784684,
2.388761430529709,
1.585261595
],
[
4.1238211571402354,
7.156153144483535,
0
],
[
4.101859802283098,
11.930092791939419,
1.585261595
],
[
0.0966281293097344,
6.140743322601563,
1.585261595
],
[
0.1442124056289634,
10.941962886973274,
1.585261595
],
[
1.140404598622407,
8.74466133588288,
1.585261595
],
[
1.1571761368091404,
3.974656211245596,
1.585261595
],
[
1.2640710552651069,
13.710437430308435,
0
],
[
2.8409275979526405,
1.8116794616709098,
1.585261595
],
[
2.8531222095540874,
11.319920538681142,
1.585261595
],
[
3.003190947275226,
6.328443337752008,
0
],
[
3.96890572163923,
8.54139357093111,
0
],
[
4.197682257649012,
13.316416831597497,
1.585261595
],
[
4.238460818166558,
3.7756324411444147,
1.585261595
],
[
5.25237873779131,
1.5906130222700507,
1.585261595
],
[
5.258098177443925,
11.160995779981652,
1.585261595
],
[
5.402737577151082,
6.596281309510113,
0
],
[
6.997530201076057,
8.966198475528884,
1.585261595
],
[
7.011437727831382,
4.141994579158769,
1.585261595
],
[
7.118916203131333,
13.506055395383598,
0
],
[
8.152813860940988,
1.3768242334129972,
0
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}] | [
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Mn",
"Mn",
"Mn",
"Mn",
"Fe",
"Fe",
"B",
"B",
"B",
"B",
"B",
"B",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2014-02-24 19:07:22 | [
0.16666666666666666,
0.05555555555555555,
0.16666666666666666,
0.1111111111111111,
0.5
] | [] | -258.590034 | [
0.001,
0,
0,
0,
0,
0,
4.629,
4.629,
4.63,
4.629,
3.759,
3.759,
0.019,
0.013,
0.019,
0.019,
0.014,
0.019,
0.043,
0.037,
0.038,
0.046,
0.034,
0.037,
0.046,
0.028,
0.028,
0.043,
0.039,
0.041,
0.043,
0.028,
0.04,
0.042,
0.027,
0.035
] | [] | 26.814 | 2.084909 | pbe | true | 8e38a1677e7d892787dde487a4442bd4_6_Li6Mn4Fe2B6O18 |
[
"B",
"Fe",
"Li",
"Mn",
"O"
] | 36 | A9B3C3D2E | B3FeLi3Mn2O9 | B6 Fe2 Li6 Mn4 O18 | 5 | [
1,
1,
1
] | 3 | [
[
8.27086565,
0.01176445,
0
],
[
0.0206269,
14.32462409,
0
],
[
0,
0,
3.17341844
]
] | mp-779006 | [
[
2.4381119786569014,
14.220683974257444,
1.58670922
],
[
2.8061286818686364,
5.1400201552894345,
1.58670922
],
[
3.0329975139341996,
9.313487075718543,
1.58670922
],
[
6.567801813849163,
7.039778060638128,
1.58670922
],
[
6.979296883829238,
12.29897438739975,
1.58670922
],
[
7.182222035048863,
2.1801512754221264,
1.58670922
],
[
1.4573975966329593,
11.660969674671051,
0
],
[
5.242510115719132,
0.09269886678118111,
0
],
[
5.579477028231529,
4.509829041410379,
0
],
[
5.732065423985735,
9.742147002469121,
0
],
[
1.1447331165384829,
7.216521397305746,
0
],
[
1.5529115632682329,
2.5732243656490628,
0
],
[
0.018282245725992997,
9.524276586002113,
1.58670922
],
[
0.016237869397354998,
0.0069223945034746,
0
],
[
0.024032193040464497,
4.774477766016157,
1.58670922
],
[
4.120822168968365,
2.4032618615013486,
1.58670922
],
[
4.133317779242475,
7.179412660627907,
0
],
[
4.153773148381067,
11.942738655577417,
1.58670922
],
[
0.13036301215247798,
6.163588845509226,
1.58670922
],
[
0.1413085914810945,
10.914989983494625,
1.58670922
],
[
1.149284592893155,
8.714524229526901,
1.58670922
],
[
1.1693978417864304,
3.9825175050813284,
1.58670922
],
[
1.3044301250056813,
13.758529405158916,
0
],
[
2.8562144046882074,
1.8250618793130486,
1.58670922
],
[
2.913583344016424,
11.31681878765975,
1.58670922
],
[
2.994388958465442,
6.370833223575817,
0
],
[
3.994524071962358,
8.563657385170648,
0
],
[
4.233712780305168,
13.331458665340884,
1.58670922
],
[
4.254611609964732,
3.7913273397264113,
1.58670922
],
[
5.267601778528005,
1.604737360791749,
1.58670922
],
[
5.317370727353051,
11.183634436646084,
1.58670922
],
[
5.403367944016059,
6.60197152667571,
0
],
[
7.020905604774832,
8.958368472508772,
1.58670922
],
[
7.04090035209181,
4.186858071580088,
1.58670922
],
[
7.172641568487239,
13.53247768432689,
0
],
[
8.158391284383598,
1.410492105411147,
0
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}] | [
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Mn",
"Mn",
"Mn",
"Mn",
"Fe",
"Fe",
"B",
"B",
"B",
"B",
"B",
"B",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2014-02-24 23:32:57 | [
0.16666666666666666,
0.05555555555555555,
0.16666666666666666,
0.1111111111111111,
0.5
] | [] | -258.59203 | [
0,
0.001,
0,
0,
0,
0,
4.631,
4.631,
4.63,
4.63,
3.759,
3.76,
0.019,
0.013,
0.016,
0.018,
0.013,
0.021,
0.046,
0.04,
0.037,
0.045,
0.026,
0.037,
0.043,
0.035,
0.027,
0.043,
0.039,
0.041,
0.043,
0.029,
0.039,
0.042,
0.028,
0.034
] | [] | 26.816 | 2.016896 | pbe | true | 8e38a1677e7d892787dde487a4442bd4_6_Li6Mn4Fe2B6O18 |
[
"B",
"Fe",
"Li",
"O",
"Rb"
] | 34 | A9B3C2D2E | B3Fe2Li2O9Rb | B6 Fe4 Li4 O18 Rb2 | 5 | [
1,
1,
1
] | 3 | [
[
6.44628649,
0,
0.01486474
],
[
0,
5.08282063,
0
],
[
-0.34709566,
0,
13.05416627
]
] | mp-770709 | [
[
-0.260321745,
1.058708892363914,
9.7906247025
],
[
-0.086773915,
4.024111737636086,
3.2635415675
],
[
2.906166366216771,
0.8759203952114416,
11.304329370458206
],
[
3.0194766337832295,
0.8759203952114416,
8.291784774541794
],
[
3.079714196216771,
4.206900234788558,
4.777246235458205
],
[
3.1930244637832295,
4.206900234788558,
1.764701639541795
],
[
1.3147649598219682,
3.478303260753002,
7.3571447454499435
],
[
1.4883127898219681,
1.604517369246998,
0.8300616104499436
],
[
4.610878040178032,
3.478303260753002,
12.238969399550056
],
[
4.7844258701780324,
1.604517369246998,
5.711886264550056
],
[
0.9349366173405115,
4.156789824417927,
12.504402032215273
],
[
1.1084844473405115,
0.926030805582073,
5.977318897215273
],
[
2.9628215,
3.3914264198398847,
9.798057072499999
],
[
3.13636933,
1.6913942101601154,
3.2709739375
],
[
4.990706382659488,
4.156789824417927,
7.091712112784726
],
[
5.164254212659489,
0.926030805582073,
0.5646289777847269
],
[
-0.01393115760647358,
3.574080069761043,
11.683683519537842
],
[
0.1596166723935264,
1.5087405602389565,
5.156600384537842
],
[
1.2348805254638637,
0.4328945823235533,
12.370762255159702
],
[
1.4084283554638637,
4.649926047676446,
5.8436791201597025
],
[
1.7512600106567118,
1.6565360737949564,
6.963207855807743
],
[
1.924807840656712,
3.4262845562050432,
0.43612472080774195
],
[
2.361551665321992,
4.159772067766166,
8.778500677161462
],
[
2.5350994953219925,
0.9230485622338331,
2.251417542161462
],
[
2.9628215,
2.0420956691246834,
9.798057072499999
],
[
3.13636933,
3.040724960875316,
3.2709739375
],
[
3.5640913346780083,
4.159772067766166,
10.817613467838537
],
[
3.7376391646780083,
0.9230485622338331,
4.290530332838538
],
[
4.174382989343288,
1.6565360737949564,
12.632906289192256
],
[
4.347930819343288,
3.4262845562050432,
6.105823154192258
],
[
4.690762474536137,
0.4328945823235533,
7.225351889840297
],
[
4.864310304536137,
4.649926047676446,
0.6982687548402973
],
[
5.939574157606474,
3.574080069761043,
7.912430625462157
],
[
6.1131219876064735,
1.5087405602389565,
1.3853474904621574
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}] | [
"Rb",
"Rb",
"Li",
"Li",
"Li",
"Li",
"Fe",
"Fe",
"Fe",
"Fe",
"B",
"B",
"B",
"B",
"B",
"B",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2014-02-17 21:15:06 | [
0.17647058823529413,
0.11764705882352941,
0.11764705882352941,
0.5294117647058824,
0.058823529411764705
] | [] | -232.460722 | [
0.001,
0.001,
0.004,
0.004,
0.004,
0.004,
4.296,
4.296,
4.296,
4.296,
0.025,
0.025,
0.015,
0.015,
0.025,
0.025,
0.14,
0.14,
0.125,
0.125,
0.112,
0.112,
0.134,
0.134,
0.01,
0.01,
0.134,
0.134,
0.112,
0.112,
0.125,
0.125,
0.14,
0.14
] | [] | 19.396 | 0.270145 | pbe | true | 27331e6171f2321c993cc301eff95197_13_Rb2Li4Fe4B6O18 |
[
"Al",
"Sm"
] | 4 | AB | AlSm | Al1 Sm1 | 2 | [
1,
1,
1
] | 3 | [
[
5.171191,
0,
0
],
[
0,
3.658792,
0
],
[
0,
0,
5.206518
]
] | oqmd-4119294 | [
[
1.292799999999999,
0,
1.1638299999999984
],
[
3.8783899999999982,
0,
4.042689999999999
],
[
3.8783899999999982,
1.8293999999999984,
1.3970799999999983
],
[
1.292799999999999,
1.8293999999999984,
3.8094399999999986
]
] | [{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}] | [
"Al",
"Al",
"Sm",
"Sm"
] | 2024-11-01 00:00:00 | [
0.5,
0.5
] | [
[
3.84267,
0,
0
],
[
0,
5.2482,
0
],
[
0,
0,
5.11569
]
] | -18.4055 | [
0,
0,
0.001,
0.001
] | [
[
0,
0,
0.047319
],
[
0,
0,
-0.047319
],
[
0,
0,
-0.026015
],
[
0,
0,
0.026015
]
] | 0.000842 | null | pbe | true | e7cfec954e60dc9c6fdeaca142442532_51_Sm2Al2 |
[
"Al",
"Ta"
] | 4 | A3B | AlTa3 | Ta3 Al1 | 2 | [
1,
1,
1
] | 3 | [
[
4.13397742,
0,
0
],
[
0,
4.13397742,
0
],
[
0,
0,
4.13397742
]
] | agm002135537 | [
[
0,
0,
0
],
[
0,
2.06698871,
2.06698871
],
[
2.06698871,
2.06698871,
0
],
[
2.06698871,
0,
2.06698871
]
] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}] | [
"Al",
"Ta",
"Ta",
"Ta"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
[
5.3049903,
0,
0
],
[
0,
5.3049903,
0
],
[
0,
0,
5.3049903
]
] | -39.539455 | [
0,
-0.001,
-0.001,
0.001
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000001 | 7.961771 | pbe | true | 51057324f32a8f1bc8d3c2a8b230bfca_221_Ta3Al1 |
[
"Cs",
"Cu",
"Pb",
"S",
"Te"
] | 12 | A2BCDE | CsCuPbSTe2 | Cs1 Cu1 Pb1 S1 Te2 | 5 | [
1,
1,
1
] | 3 | [
[
1.951827095,
-8.300462611,
0
],
[
1.951827095,
8.300462611,
0
],
[
0,
0,
11.833091121
]
] | oqmd-7440621 | [
[
1.95183,
5.0128900000000005,
2.95827
],
[
1.95183,
-5.01289,
8.87482
],
[
1.95183,
-7.46407,
2.95827
],
[
1.95183,
7.46407,
8.87482
],
[
1.95183,
2.9168307461787763e-16,
0
],
[
1.95183,
2.9168307461787763e-16,
5.916550000000001
],
[
1.9518300000000004,
-0.3495900000000002,
2.95827
],
[
1.95183,
0.34959000000000034,
8.87482
],
[
1.9518300000000004,
-5.928310000000001,
0.7726200000000001
],
[
1.9518300000000004,
-5.928310000000001,
5.14392
],
[
1.95183,
5.928310000000001,
6.68917
],
[
1.95183,
5.928310000000001,
11.060470000000002
]
] | [{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"Cs",
"Cs",
"Cu",
"Cu",
"Pb",
"Pb",
"S",
"S",
"Te",
"Te",
"Te",
"Te"
] | 2024-11-01 00:00:00 | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333
] | [
[
4.79713219,
0,
0
],
[
0,
2.84617552,
0
],
[
0,
0,
4.48195827
]
] | -41.9908 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0.006044,
0
],
[
0,
-0.006044,
0
],
[
0,
0.057298,
0
],
[
0,
-0.057298,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.039133,
0
],
[
0,
-0.039133,
0
],
[
0,
0.022927,
-0.033199
],
[
0,
0.022927,
0.033199
],
[
0,
-0.022927,
-0.033199
],
[
0,
-0.022927,
0.033199
]
] | null | null | pbe | true | e499e893d1c6a54aec35922c6026ef64_63_Cs2Cu2Te4Pb2S2 |
[
"Cs",
"Cu",
"Pt",
"S",
"Se"
] | 12 | A2BCDE | CsCuPtS2Se | Cs1 Cu1 Pt1 S2 Se1 | 5 | [
1,
1,
1
] | 3 | [
[
1.879402918,
-7.721518942,
0
],
[
1.879402918,
7.721518942,
0
],
[
0,
0,
10.242811896
]
] | oqmd-4911830 | [
[
1.8794,
3.814260000000002,
2.560699999999996
],
[
1.8794,
-3.8142600000000018,
7.682109999999994
],
[
1.8793999999999993,
-7.030849999999997,
2.560699999999996
],
[
1.8793999999999993,
7.030849999999998,
7.682109999999994
],
[
1.8793999999999984,
2.0677214586120065e-17,
0
],
[
1.8793999999999984,
2.0677214586120065e-17,
5.121409999999999
],
[
1.8793999999999993,
-6.233839999999997,
0.4337199999999999
],
[
1.8793999999999993,
-6.233839999999997,
4.687690000000003
],
[
1.8793999999999993,
6.233839999999997,
5.555130000000005
],
[
1.8793999999999993,
6.233839999999997,
9.809089999999996
],
[
1.8794,
-0.8310099999999994,
2.560699999999996
],
[
1.8794,
0.8310099999999991,
7.682109999999994
]
] | [{"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}] | [
"Cs",
"Cs",
"Cu",
"Cu",
"Pt",
"Pt",
"S",
"S",
"S",
"S",
"Se",
"Se"
] | 2024-11-01 00:00:00 | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] | [
[
5.44492911,
0,
0
],
[
0,
4.10634946,
0
],
[
0,
0,
4.3699773
]
] | -50.3804 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0.013168,
0
],
[
0,
-0.013168,
0
],
[
0,
0.04598,
0
],
[
0,
-0.04598,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.094385,
-0.033404
],
[
0,
0.094385,
0.033404
],
[
0,
-0.094385,
-0.033404
],
[
0,
-0.094385,
0.033404
],
[
0,
-0.049102,
0
],
[
0,
0.049102,
0
]
] | 0.001419 | null | pbe | true | 26e6bb9b123644b887b84da0d182f4f0_63_Cs2Cu2Pt2Se2S4 |