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{
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{
"id": "mp-1226073",
"created_at": "2022-09-04T14:42:45.633247Z",
"structure_string": "Co5 Sn2 Sb2\n1.0\n-2.075110 -3.593882 0.000000\n-4.150220 0.000000 0.000000\n0.000000 0.000000 -9.889611\nCo Sn Sb\n5 2 2\ndirect\n0.000005 0.999997 0.254496 Co\n0.000011 0.999994 0.751423 Co\n0.000005 0.999997 0.995504 Co\n0.000011 0.999994 0.498577 Co\n0.333371 0.333315 0.125000 Co\n0.666659 0.666671 0.125000 Sn\n0.666686 0.666657 0.625000 Sn\n0.333326 0.333337 0.385465 Sb\n0.333326 0.333337 0.864535 Sb\n",
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"density": 8.731243531765767,
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},
{
"id": "mp-1216204",
"created_at": "2022-09-04T14:42:44.950979Z",
"structure_string": "Zr6 Ga9 Co3\n1.0\n0.002475 -0.064192 -6.386101\n-4.083420 5.814830 -3.137705\n4.088388 5.881908 3.246862\nZr Ga Co\n6 9 3\ndirect\n0.474210 0.470150 0.983968 Zr\n0.974284 0.524037 0.032694 Zr\n0.446760 0.046623 0.529158 Zr\n0.947974 0.969351 0.457304 Zr\n0.806632 0.257612 0.748218 Zr\n0.301897 0.751251 0.254498 Zr\n0.279938 0.261949 0.743965 Ga\n0.788884 0.719577 0.245436 Ga\n0.508929 0.343447 0.345764 Ga\n0.486382 0.663424 0.661631 Ga\n0.985644 0.846176 0.839871 Ga\n0.985564 0.164626 0.164491 Ga\n0.403172 0.116715 0.127839 Ga\n0.389673 0.884078 0.867382 Ga\n0.886361 0.621598 0.607593 Ga\n0.902895 0.362847 0.387495 Co\n0.254403 0.500411 0.498397 Co\n0.736398 0.996129 0.004294 Co\n",
"nsites": 18,
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"elements": [
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"Ga",
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"chemical_system": "Co-Ga-Zr",
"density": 7.352485127875273,
"density_atomic": 0.05896484016548644,
"volume": 305.2666631416706,
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"formula_full": "Zr6 Ga9 Co3",
"formula_reduced": "Zr2Ga3Co",
"formula_anonymous": "AB2C3",
"energy": -108.91851728,
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"updated_at": "2021-11-28T01:36:10.044000Z",
"spacegroup": 1
},
{
"id": "mp-1221781",
"created_at": "2022-09-04T14:42:44.964800Z",
"structure_string": "Mn1 In1 Cu1 Te3\n1.0\n-3.166039 -3.166039 0.000000\n0.000014 -0.000014 -6.271814\n3.134017 -6.300057 -3.135907\nMn In Cu Te\n1 1 1 3\ndirect\n0.336869 0.336402 0.326261 Mn\n0.664560 0.675118 0.670881 In\n0.998784 0.990786 0.002433 Cu\n0.493166 0.767829 0.013667 Te\n0.845428 0.096500 0.309143 Te\n0.161193 0.383365 0.677616 Te\n",
"nsites": 6,
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"elements": [
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"Te"
],
"chemical_system": "Cu-In-Mn-Te",
"density": 5.461270441428235,
"density_atomic": 0.03202898572239644,
"volume": 187.33031548371724,
"volume_molar": 18.802158807635877,
"formula_full": "Mn1 In1 Cu1 Te3",
"formula_reduced": "MnInCuTe3",
"formula_anonymous": "ABCD3",
"energy": -27.91493841,
"energy_per_atom": -4.6524897350000005,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.658000Z",
"spacegroup": 8
},
{
"id": "mp-1025905",
"created_at": "2022-09-04T14:42:44.974198Z",
"structure_string": "Mo2 W1 Se6\n1.0\n1.662951 -2.880316 0.000000\n1.662951 2.880316 0.000000\n0.000000 0.000000 30.681367\nMo W Se\n2 1 6\ndirect\n0.000000 0.000000 0.115629 Mo\n0.333333 0.666667 0.346999 Mo\n0.000000 0.000000 0.578343 W\n0.000000 0.000000 0.401447 Se\n0.333333 0.666667 0.061149 Se\n0.333333 0.666667 0.523567 Se\n0.333333 0.666667 0.170135 Se\n0.333333 0.666667 0.633092 Se\n0.000000 0.000000 0.292480 Se\n",
"nsites": 9,
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"elements": [
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"W",
"Se"
],
"chemical_system": "Mo-Se-W",
"density": 4.799300739621022,
"density_atomic": 0.030620918858833706,
"volume": 293.91671887741626,
"volume_molar": 19.666753919968336,
"formula_full": "Mo2 W1 Se6",
"formula_reduced": "Mo2WSe6",
"formula_anonymous": "AB2C6",
"energy": -64.15981642,
"energy_per_atom": -7.128868491111111,
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"band_gap": 1.2259,
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"updated_at": "2021-11-28T01:35:59.943000Z",
"spacegroup": 156
},
{
"id": "mp-977229",
"created_at": "2022-09-04T14:42:44.974210Z",
"structure_string": "Li6 Cr2\n1.0\n2.933018 -5.080137 0.000000\n2.933018 5.080137 0.000000\n0.000000 0.000000 4.899487\nLi Cr\n6 2\ndirect\n0.167214 0.334427 0.250000 Li\n0.665573 0.832786 0.250000 Li\n0.167214 0.832786 0.250000 Li\n0.832786 0.665573 0.750000 Li\n0.334427 0.167214 0.750000 Li\n0.832786 0.167214 0.750000 Li\n0.333333 0.666667 0.750000 Cr\n0.666667 0.333333 0.250000 Cr\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Li",
"Cr"
],
"chemical_system": "Cr-Li",
"density": 1.6563558356329582,
"density_atomic": 0.05479226188885157,
"volume": 146.00601844523848,
"volume_molar": 10.99085993605478,
"formula_full": "Li6 Cr2",
"formula_reduced": "Li3Cr",
"formula_anonymous": "AB3",
"energy": -27.55899155,
"energy_per_atom": -3.44487394375,
"energy_above_hull": null,
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"energy_uncorrected": -27.55899155,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 9.2472259,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.565000Z",
"spacegroup": 194
},
{
"id": "mp-775998",
"created_at": "2022-09-04T14:42:44.990195Z",
"structure_string": "Li4 Cr1 Bi1 Te2 O12\n1.0\n5.223178 0.000000 0.000000\n-0.012804 5.488177 0.000000\n-0.012939 -0.538311 7.570103\nLi Cr Bi Te O\n4 1 1 2 12\ndirect\n0.509065 0.043618 0.750344 Li\n0.497889 0.056716 0.192124 Li\n0.993601 0.594878 0.185944 Li\n0.000025 0.587228 0.735968 Li\n0.999103 0.009905 0.998822 Cr\n0.501552 0.503842 0.494278 Bi\n0.001068 0.004433 0.499687 Te\n0.499036 0.499507 0.998435 Te\n0.321267 0.189314 0.950067 O\n0.674923 0.149369 0.434999 O\n0.167567 0.309164 0.583043 O\n0.787924 0.306833 0.072044 O\n0.640465 0.466893 0.757347 O\n0.351926 0.485098 0.238072 O\n0.195859 0.681059 0.947417 O\n0.854757 0.676773 0.434877 O\n0.303817 0.827744 0.586100 O\n0.695187 0.789821 0.067150 O\n0.876305 0.969041 0.739773 O\n0.128664 0.991162 0.262309 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Cr",
"Bi",
"Te",
"O"
],
"chemical_system": "Bi-Cr-Li-O-Te",
"density": 5.631483651737757,
"density_atomic": 0.09216483953130919,
"volume": 217.00249359416318,
"volume_molar": 6.534097808475245,
"formula_full": "Li4 Cr1 Bi1 Te2 O12",
"formula_reduced": "Li4CrBi(TeO6)2",
"formula_anonymous": "ABC2D4E12",
"energy": -123.70651902999998,
"energy_per_atom": -6.185325951499999,
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"spacegroup": 1
},
{
"id": "mp-774462",
"created_at": "2022-09-04T14:42:44.999016Z",
"structure_string": "Li4 Fe4 P4 O20\n1.0\n6.457699 0.000000 0.000000\n0.000000 7.148211 0.000000\n0.000000 0.000000 7.495046\nLi Fe P O\n4 4 4 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.250000 0.143276 0.728335 Fe\n0.750000 0.356724 0.228335 Fe\n0.250000 0.643276 0.771665 Fe\n0.750000 0.856724 0.271665 Fe\n0.750000 0.125059 0.626927 P\n0.250000 0.374941 0.126927 P\n0.750000 0.625059 0.873073 P\n0.250000 0.874941 0.373073 P\n0.250000 0.056184 0.482852 O\n0.750000 0.104657 0.166325 O\n0.560429 0.130077 0.753866 O\n0.939571 0.130077 0.753866 O\n0.250000 0.199352 0.003824 O\n0.750000 0.300648 0.503824 O\n0.060429 0.369923 0.253866 O\n0.439571 0.369923 0.253866 O\n0.250000 0.395343 0.666325 O\n0.750000 0.443816 0.982852 O\n0.250000 0.556184 0.017148 O\n0.750000 0.604657 0.333675 O\n0.560429 0.630077 0.746134 O\n0.939571 0.630077 0.746134 O\n0.250000 0.699352 0.496176 O\n0.750000 0.800648 0.996176 O\n0.060429 0.869923 0.246134 O\n0.439571 0.869923 0.246134 O\n0.250000 0.895343 0.833675 O\n0.750000 0.943816 0.517148 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.335810253393349,
"density_atomic": 0.09249122126955037,
"volume": 345.97878112930624,
"volume_molar": 6.511040374793481,
"formula_full": "Li4 Fe4 P4 O20",
"formula_reduced": "LiFePO5",
"formula_anonymous": "ABCD5",
"energy": -231.68262882,
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"updated_at": "2021-11-28T01:35:54.055000Z",
"spacegroup": 62
},
{
"id": "mp-1641665",
"created_at": "2022-09-04T14:42:45.025441Z",
"structure_string": "Sr3 Ca1 Fe4 O12\n1.0\n5.523363 -0.003028 -0.006000\n-0.004469 7.875071 -0.029921\n-0.006062 -0.021112 5.527151\nSr Ca Fe O\n3 1 4 12\ndirect\n0.480857 0.750703 0.498398 Sr\n0.514535 0.249691 0.498738 Sr\n0.986821 0.750309 0.005542 Sr\n0.031278 0.250870 0.992023 Ca\n0.998451 0.497385 0.499745 Fe\n0.502635 0.001879 0.000527 Fe\n0.998693 0.003358 0.500959 Fe\n0.503335 0.498696 0.998618 Fe\n0.480822 0.246701 0.034043 O\n0.997234 0.737914 0.548304 O\n0.001383 0.260726 0.427437 O\n0.504727 0.753959 0.965498 O\n0.261790 0.022591 0.724856 O\n0.265775 0.475497 0.720092 O\n0.219952 0.980637 0.236540 O\n0.220133 0.522900 0.231523 O\n0.787849 0.461282 0.774144 O\n0.785438 0.033236 0.773636 O\n0.728053 0.521523 0.286023 O\n0.730238 0.980145 0.283354 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Fe",
"O"
],
"chemical_system": "Ca-Fe-O-Sr",
"density": 4.961455006052744,
"density_atomic": 0.08319123262849919,
"volume": 240.40994907855847,
"volume_molar": 7.238912767277557,
"formula_full": "Sr3 Ca1 Fe4 O12",
"formula_reduced": "Sr3Ca(FeO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -143.65973982,
"energy_per_atom": -7.182986991,
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"updated_at": "2021-11-28T01:35:55.252000Z",
"spacegroup": 1
},
{
"id": "mp-558040",
"created_at": "2022-09-04T14:42:45.061422Z",
"structure_string": "Cu8 Mo8 O32\n1.0\n8.348008 0.027129 0.000000\n-2.541138 8.474703 0.000000\n0.000000 0.000000 9.562295\nCu Mo O\n8 8 32\ndirect\n0.677617 0.263001 0.992607 Cu\n0.162069 0.178589 0.501724 Cu\n0.822383 0.236999 0.492607 Cu\n0.322383 0.736999 0.007393 Cu\n0.177617 0.763001 0.507393 Cu\n0.662069 0.678589 0.998276 Cu\n0.837931 0.821411 0.498276 Cu\n0.337931 0.321411 0.001724 Cu\n0.546279 0.907933 0.728525 Mo\n0.046279 0.407933 0.771475 Mo\n0.953721 0.592067 0.228525 Mo\n0.537479 0.380016 0.689460 Mo\n0.453721 0.092067 0.271475 Mo\n0.962521 0.119984 0.189460 Mo\n0.037479 0.880016 0.810540 Mo\n0.462521 0.619984 0.310540 Mo\n0.147323 0.257277 0.119849 O\n0.352677 0.242723 0.619849 O\n0.878528 0.351691 0.892984 O\n0.852677 0.742723 0.880151 O\n0.935365 0.398212 0.282770 O\n0.548435 0.383707 0.890182 O\n0.974777 0.715214 0.392481 O\n0.951565 0.116293 0.390182 O\n0.730244 0.367574 0.609063 O\n0.451565 0.616293 0.109818 O\n0.025223 0.284786 0.607519 O\n0.647323 0.757277 0.380151 O\n0.121472 0.648309 0.107016 O\n0.028380 0.068635 0.851225 O\n0.435365 0.898212 0.217230 O\n0.760508 0.579493 0.139438 O\n0.739492 0.920507 0.639438 O\n0.971620 0.931365 0.148775 O\n0.239492 0.420507 0.860562 O\n0.378528 0.851691 0.607016 O\n0.064635 0.601788 0.717230 O\n0.474777 0.215214 0.107519 O\n0.471620 0.431365 0.351225 O\n0.230244 0.867574 0.890937 O\n0.269756 0.632426 0.390937 O\n0.621472 0.148309 0.392984 O\n0.528380 0.568635 0.648775 O\n0.564635 0.101788 0.782770 O\n0.260508 0.079493 0.360562 O\n0.048435 0.883707 0.609818 O\n0.525223 0.784786 0.892481 O\n0.769756 0.132426 0.109063 O\n",
"nsites": 48,
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"elements": [
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],
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"density": 4.384219347174056,
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"volume": 677.1618281984188,
"volume_molar": 8.495758013978781,
"formula_full": "Cu8 Mo8 O32",
"formula_reduced": "CuMoO4",
"formula_anonymous": "ABC4",
"energy": -353.37787810000003,
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"updated_at": "2021-11-28T01:35:54.315000Z",
"spacegroup": 14
},
{
"id": "mp-1175179",
"created_at": "2022-09-04T14:42:44.962116Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.931935 0.000000 0.000000\n0.000000 5.952833 0.000000\n0.000000 2.806378 12.601686\nLi Mn Co O\n7 2 3 12\ndirect\n0.000000 0.186946 0.649647 Li\n0.500000 0.004300 0.493184 Li\n0.000000 0.815539 0.346057 Li\n0.500000 0.658688 0.175563 Li\n0.000000 0.494803 0.008146 Li\n0.500000 0.340872 0.825639 Li\n0.500000 0.499791 0.496797 Li\n0.000000 0.002146 0.002417 Mn\n0.500000 0.831423 0.830931 Mn\n0.000000 0.661781 0.648386 Co\n0.000000 0.344866 0.346167 Co\n0.500000 0.167412 0.180990 Co\n0.000000 0.750994 0.508736 O\n0.500000 0.571329 0.330209 O\n0.000000 0.399427 0.166583 O\n0.500000 0.224666 0.998595 O\n0.000000 0.052117 0.842571 O\n0.500000 0.896966 0.683289 O\n0.000000 0.614272 0.837579 O\n0.500000 0.431486 0.671962 O\n0.000000 0.250333 0.488113 O\n0.500000 0.087010 0.324846 O\n0.000000 0.935600 0.151047 O\n0.500000 0.777235 0.992546 O\n",
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"elements": [
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],
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"density": 3.9807371754414356,
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"volume": 219.9412510119183,
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"formula_full": "Li7 Mn2 Co3 O12",
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"energy": -156.60380881,
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"spacegroup": 6
},
{
"id": "mp-1214815",
"created_at": "2022-09-04T14:42:44.969368Z",
"structure_string": "Co2 N8 F24\n1.0\n0.000000 11.875759 11.875759\n11.875759 0.000000 11.875759\n11.875759 11.875759 0.000000\nCo N F\n2 8 24\ndirect\n0.000000 0.000000 0.000000 Co\n0.250000 0.250000 0.250000 Co\n0.374194 0.374194 0.374194 N\n0.374194 0.374194 0.877418 N\n0.374194 0.877418 0.374194 N\n0.875806 0.875806 0.372582 N\n0.875806 0.875806 0.875806 N\n0.877418 0.374194 0.374194 N\n0.875806 0.372582 0.875806 N\n0.372582 0.875806 0.875806 N\n0.923446 0.315462 0.315462 F\n0.315462 0.923446 0.445629 F\n0.315462 0.445629 0.923446 F\n0.315462 0.923446 0.315462 F\n0.326554 0.934538 0.804371 F\n0.326554 0.934538 0.934538 F\n0.445629 0.315462 0.315462 F\n0.445629 0.315462 0.923446 F\n0.934538 0.326554 0.934538 F\n0.934538 0.326554 0.804371 F\n0.923446 0.315462 0.445629 F\n0.934538 0.804371 0.934538 F\n0.934538 0.804371 0.326554 F\n0.315462 0.445629 0.315462 F\n0.804371 0.934538 0.326554 F\n0.804371 0.934538 0.934538 F\n0.315462 0.315462 0.923446 F\n0.445629 0.923446 0.315462 F\n0.315462 0.315462 0.445629 F\n0.923446 0.445629 0.315462 F\n0.804371 0.326554 0.934538 F\n0.934538 0.934538 0.326554 F\n0.326554 0.804371 0.934538 F\n0.934538 0.934538 0.804371 F\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Co",
"N",
"F"
],
"chemical_system": "Co-F-N",
"density": 0.3400041119329409,
"density_atomic": 0.010149970834500064,
"volume": 3349.763319952896,
"volume_molar": 59.33160654541547,
"formula_full": "Co2 N8 F24",
"formula_reduced": "Co(NF3)4",
"formula_anonymous": "AB4C12",
"energy": -144.15275099000002,
"energy_per_atom": -4.23978679382353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.78875099,
"band_gap": 0.7749999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9798223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.214000Z",
"spacegroup": 227
},
{
"id": "mp-1184720",
"created_at": "2022-09-04T14:42:44.971234Z",
"structure_string": "Hg2 Br6\n1.0\n4.472590 -7.746753 0.000000\n4.472590 7.746753 0.000000\n0.000000 0.000000 3.843141\nHg Br\n2 6\ndirect\n0.333333 0.666667 0.750000 Hg\n0.666667 0.333333 0.250000 Hg\n0.196665 0.393329 0.250000 Br\n0.606671 0.803335 0.250000 Br\n0.196665 0.803335 0.250000 Br\n0.803335 0.606671 0.750000 Br\n0.393329 0.196665 0.750000 Br\n0.803335 0.196665 0.750000 Br\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Hg",
"Br"
],
"chemical_system": "Br-Hg",
"density": 5.4907875429374755,
"density_atomic": 0.03003965049284448,
"volume": 266.3146830521753,
"volume_molar": 20.047306347437328,
"formula_full": "Hg2 Br6",
"formula_reduced": "HgBr3",
"formula_anonymous": "AB3",
"energy": -14.19300695,
"energy_per_atom": -1.77412586875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.98900695,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3104181,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.390000Z",
"spacegroup": 194
}
]
}