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{
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{
"id": "mp-769047",
"created_at": "2022-09-04T14:48:01.030218Z",
"structure_string": "Na8 Bi4 As2 C8 O32\n1.0\n0.000000 7.372374 7.760553\n7.226700 0.000000 7.760553\n7.226700 7.372374 0.000000\nNa Bi As C O\n8 4 2 8 32\ndirect\n0.954308 0.545692 0.954308 Na\n0.955665 0.544335 0.544335 Na\n0.705665 0.294335 0.294335 Na\n0.704308 0.295692 0.704308 Na\n0.545692 0.954308 0.545692 Na\n0.544335 0.955665 0.955665 Na\n0.294335 0.705665 0.705665 Na\n0.295692 0.704308 0.295692 Na\n0.125000 0.625000 0.125000 Bi\n0.625000 0.125000 0.125000 Bi\n0.125000 0.125000 0.125000 Bi\n0.125000 0.125000 0.625000 Bi\n0.500000 0.500000 0.500000 As\n0.750000 0.750000 0.750000 As\n0.895692 0.283223 0.913476 C\n0.966777 0.354308 0.342391 C\n0.913476 0.907609 0.895692 C\n0.907609 0.913476 0.283223 C\n0.342391 0.336524 0.966777 C\n0.336524 0.342391 0.354308 C\n0.283223 0.895692 0.907609 C\n0.354308 0.966777 0.336524 C\n0.006233 0.291220 0.925687 O\n0.558201 0.558588 0.299464 O\n0.774228 0.271815 0.033480 O\n0.978185 0.475772 0.329523 O\n0.033480 0.920477 0.774228 O\n0.961221 0.343448 0.224307 O\n0.299464 0.583747 0.558201 O\n0.558588 0.558201 0.583747 O\n0.471024 0.224307 0.343448 O\n0.920477 0.033480 0.271815 O\n0.958780 0.243767 0.473139 O\n0.583747 0.299464 0.558588 O\n0.925687 0.776861 0.006233 O\n0.776861 0.925687 0.291220 O\n0.906552 0.288779 0.778976 O\n0.224307 0.471024 0.961221 O\n0.025693 0.778976 0.288779 O\n0.343448 0.961221 0.471024 O\n0.473139 0.324313 0.958780 O\n0.324313 0.473139 0.243767 O\n0.666253 0.950536 0.691412 O\n0.291220 0.006233 0.776861 O\n0.329523 0.216520 0.978185 O\n0.778976 0.025693 0.906552 O\n0.691412 0.691799 0.666253 O\n0.950536 0.666253 0.691799 O\n0.288779 0.906552 0.025693 O\n0.216520 0.329523 0.475772 O\n0.271815 0.774228 0.920477 O\n0.475772 0.978185 0.216520 O\n0.691799 0.691412 0.950536 O\n0.243767 0.958780 0.324313 O\n",
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"As",
"C",
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"formula_full": "Na8 Bi4 As2 C8 O32",
"formula_reduced": "Na4Bi2As(CO4)4",
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"updated_at": "2021-11-28T01:38:31.051000Z",
"spacegroup": 70
},
{
"id": "mp-778857",
"created_at": "2022-09-04T14:39:18.599611Z",
"structure_string": "Li5 Mn8 B8 O24\n1.0\n-5.318129 0.000000 0.000000\n-0.151010 -9.229851 0.000000\n2.518184 4.411392 10.224840\nLi Mn B O\n5 8 8 24\ndirect\n0.970657 0.965354 0.102082 Li\n0.723715 0.749020 0.338945 Li\n0.510386 0.482992 0.828692 Li\n0.215761 0.255111 0.339665 Li\n0.015208 0.980947 0.828841 Li\n0.987843 0.640346 0.123201 Mn\n0.751555 0.439439 0.373888 Mn\n0.720408 0.069913 0.619626 Mn\n0.476850 0.156764 0.118463 Mn\n0.531924 0.843980 0.869442 Mn\n0.242907 0.937356 0.373247 Mn\n0.226658 0.568661 0.619941 Mn\n0.026045 0.339895 0.869761 Mn\n0.961354 0.305146 0.119315 B\n0.746985 0.111308 0.370647 B\n0.751109 0.393060 0.629255 B\n0.483303 0.826723 0.131983 B\n0.518599 0.180980 0.864776 B\n0.264655 0.609638 0.378841 B\n0.242042 0.892594 0.625830 B\n0.030813 0.681419 0.872432 B\n0.993177 0.104127 0.355425 O\n0.998970 0.918997 0.642409 O\n0.746553 0.343288 0.171708 O\n0.874187 0.464672 0.568213 O\n0.896966 0.286634 0.674401 O\n0.639351 0.720246 0.156417 O\n0.563178 0.922554 0.074714 O\n0.930653 0.824585 0.891848 O\n0.923275 0.573270 0.909610 O\n0.651140 0.016980 0.426877 O\n0.574508 0.206874 0.328358 O\n0.749518 0.141076 0.818026 O\n0.515493 0.613486 0.375380 O\n0.508931 0.420764 0.644386 O\n0.241909 0.846414 0.166156 O\n0.363023 0.975354 0.571651 O\n0.385977 0.783680 0.665471 O\n0.097211 0.181152 0.129349 O\n0.034997 0.398613 0.059361 O\n0.403681 0.312292 0.864769 O\n0.421105 0.079469 0.911083 O\n0.163486 0.503258 0.423974 O\n0.091367 0.703455 0.335855 O\n0.250566 0.642264 0.818408 O\n",
"nsites": 45,
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"elements": [
"Li",
"Mn",
"B",
"O"
],
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"density_atomic": 0.08966076399627237,
"volume": 501.8917751121423,
"volume_molar": 6.7165842578035235,
"formula_full": "Li5 Mn8 B8 O24",
"formula_reduced": "Li5Mn8(BO3)8",
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"energy": -364.92451726,
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"updated_at": "2021-11-28T01:34:24.809000Z",
"spacegroup": 1
},
{
"id": "mp-769470",
"created_at": "2022-09-04T14:47:03.752534Z",
"structure_string": "Li11 Fe1 W7 O28\n1.0\n6.033317 6.053571 0.000000\n-6.033317 6.053571 0.000000\n0.000000 0.091397 8.301633\nLi Fe W O\n11 1 7 28\ndirect\n0.348295 0.643204 0.899655 Li\n0.643204 0.348295 0.899655 Li\n0.088732 0.648523 0.646135 Li\n0.348151 0.911145 0.642895 Li\n0.648523 0.088732 0.646135 Li\n0.911145 0.348151 0.642895 Li\n0.092966 0.349633 0.357657 Li\n0.349633 0.092966 0.357657 Li\n0.649235 0.905831 0.360403 Li\n0.905831 0.649235 0.360403 Li\n0.351829 0.351829 0.094219 Li\n0.630205 0.630205 0.122172 Fe\n0.992371 0.500480 0.000435 W\n0.500480 0.992371 0.000435 W\n0.354958 0.354958 0.638818 W\n0.644437 0.644437 0.652857 W\n0.998942 0.998942 0.499419 W\n0.357000 0.647102 0.363291 W\n0.647102 0.357000 0.363291 W\n0.387683 0.387683 0.852593 O\n0.621848 0.621848 0.871974 O\n0.118265 0.621184 0.877701 O\n0.621184 0.118265 0.877701 O\n0.375027 0.878389 0.875226 O\n0.878389 0.375027 0.875226 O\n0.121967 0.874253 0.622984 O\n0.874253 0.121967 0.622984 O\n0.398048 0.612013 0.605417 O\n0.612013 0.398048 0.605417 O\n0.146468 0.385131 0.615039 O\n0.385131 0.146468 0.615039 O\n0.618491 0.851593 0.617746 O\n0.851593 0.618491 0.617746 O\n0.148220 0.619633 0.372679 O\n0.619633 0.148220 0.372679 O\n0.383557 0.855621 0.384225 O\n0.855621 0.383557 0.384225 O\n0.395308 0.395308 0.388955 O\n0.614672 0.614672 0.370304 O\n0.123059 0.123059 0.375802 O\n0.877192 0.877192 0.374810 O\n0.119915 0.384228 0.125262 O\n0.384228 0.119915 0.125262 O\n0.623589 0.856007 0.121366 O\n0.856007 0.623589 0.121366 O\n0.403874 0.621723 0.140924 O\n0.621723 0.403874 0.140924 O\n",
"nsites": 47,
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"elements": [
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"Fe",
"W",
"O"
],
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"density": 5.112647792223648,
"density_atomic": 0.07750621831222933,
"volume": 606.4029573816027,
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"formula_full": "Li11 Fe1 W7 O28",
"formula_reduced": "Li11Fe(WO4)7",
"formula_anonymous": "AB7C11D28",
"energy": -364.89788922,
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"updated_at": "2021-11-28T01:37:57.477000Z",
"spacegroup": 8
},
{
"id": "mp-4066",
"created_at": "2022-09-04T14:47:13.209751Z",
"structure_string": "K16 Ga16 O32\n1.0\n5.610399 0.000000 0.000000\n0.000000 11.251359 0.000000\n0.000000 0.000000 15.958160\nK Ga O\n16 16 32\ndirect\n0.293751 0.266342 0.316119 K\n0.793751 0.233658 0.683881 K\n0.706249 0.766342 0.183881 K\n0.206249 0.733658 0.816119 K\n0.706249 0.733658 0.683881 K\n0.206249 0.766342 0.316119 K\n0.293751 0.233658 0.816119 K\n0.793751 0.266342 0.183881 K\n0.257091 0.013870 0.439311 K\n0.757091 0.486130 0.560689 K\n0.742909 0.513870 0.060689 K\n0.242909 0.986130 0.939311 K\n0.742909 0.986130 0.560689 K\n0.242909 0.513870 0.439311 K\n0.257091 0.486130 0.939311 K\n0.757091 0.013870 0.060689 K\n0.777773 0.262538 0.435493 Ga\n0.277773 0.237462 0.564507 Ga\n0.222227 0.762538 0.064507 Ga\n0.722227 0.737462 0.935493 Ga\n0.222227 0.737462 0.564507 Ga\n0.722227 0.762538 0.435493 Ga\n0.777773 0.237462 0.935493 Ga\n0.277773 0.262538 0.064507 Ga\n0.766681 0.009344 0.310982 Ga\n0.266681 0.490656 0.689018 Ga\n0.233319 0.509344 0.189018 Ga\n0.733319 0.990656 0.810982 Ga\n0.233319 0.990656 0.689018 Ga\n0.733319 0.509344 0.310982 Ga\n0.766681 0.490656 0.810982 Ga\n0.266681 0.009344 0.189018 Ga\n0.445811 0.980647 0.286150 O\n0.945811 0.519353 0.713850 O\n0.554189 0.480647 0.213850 O\n0.054189 0.019353 0.786150 O\n0.554189 0.019353 0.713850 O\n0.054189 0.480647 0.286150 O\n0.445811 0.519353 0.786150 O\n0.945811 0.980647 0.213850 O\n0.839196 0.165468 0.343242 O\n0.339196 0.334532 0.656758 O\n0.160804 0.665468 0.156758 O\n0.660804 0.834532 0.843242 O\n0.160804 0.834532 0.656758 O\n0.660804 0.665468 0.343242 O\n0.839196 0.334532 0.843242 O\n0.560916 0.305513 0.010098 O\n0.645235 0.406023 0.397658 O\n0.145235 0.093977 0.602342 O\n0.354765 0.906023 0.102342 O\n0.854765 0.593977 0.897658 O\n0.354765 0.593977 0.602342 O\n0.854765 0.906023 0.397658 O\n0.645235 0.093977 0.897658 O\n0.145235 0.406023 0.102342 O\n0.060916 0.305513 0.489902 O\n0.560916 0.194487 0.510098 O\n0.939084 0.805513 0.010098 O\n0.439084 0.694487 0.989902 O\n0.939084 0.694487 0.510098 O\n0.439084 0.805513 0.489902 O\n0.060916 0.194487 0.989902 O\n0.339196 0.165468 0.156758 O\n",
"nsites": 64,
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],
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"density": 3.7140879433040244,
"density_atomic": 0.06353286326973268,
"volume": 1007.3526786961271,
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"formula_full": "K16 Ga16 O32",
"formula_reduced": "KGaO2",
"formula_anonymous": "ABC2",
"energy": -364.88473341,
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"updated_at": "2021-11-28T01:38:02.118000Z",
"spacegroup": 61
},
{
"id": "mp-760236",
"created_at": "2022-09-04T14:45:14.814732Z",
"structure_string": "Li6 V3 Cr3 P6 O24 F6\n1.0\n5.222091 0.000000 0.000000\n-2.340174 6.959891 0.000000\n-0.680607 -1.299238 14.910910\nLi V Cr P O F\n6 3 3 6 24 6\ndirect\n0.769087 0.849948 0.037968 Li\n0.564287 0.482711 0.294786 Li\n0.230913 0.150052 0.962032 Li\n0.435713 0.517289 0.705214 Li\n0.101630 0.182374 0.371540 Li\n0.898370 0.817626 0.628460 Li\n0.833458 0.333069 0.833225 V\n0.500000 0.500000 0.500000 V\n0.166542 0.666931 0.166775 V\n0.833706 0.833506 0.833104 Cr\n0.500000 0.000000 0.500000 Cr\n0.166294 0.166494 0.166896 Cr\n0.723032 0.283896 0.047591 P\n0.609436 0.048966 0.286345 P\n0.390564 0.951034 0.713655 P\n0.276968 0.716104 0.952409 P\n0.057800 0.619055 0.380251 P\n0.942200 0.380945 0.619749 P\n0.823503 0.179281 0.570929 O\n0.694090 0.044028 0.386746 O\n0.596393 0.834959 0.721787 O\n0.490505 0.846200 0.237826 O\n0.639936 0.291157 0.947370 O\n0.785659 0.502624 0.417246 O\n0.740467 0.500103 0.611953 O\n0.451545 0.167453 0.084208 O\n0.509495 0.153800 0.762174 O\n0.403607 0.165041 0.278213 O\n0.305910 0.955972 0.613254 O\n0.548455 0.832547 0.915792 O\n0.119120 0.834956 0.750543 O\n0.360064 0.708843 0.052630 O\n0.259533 0.499897 0.388047 O\n0.157747 0.512896 0.904368 O\n0.214341 0.497376 0.582754 O\n0.929387 0.168295 0.055340 O\n0.880880 0.165044 0.249457 O\n0.028270 0.374733 0.719630 O\n0.176497 0.820719 0.429071 O\n0.070613 0.831705 0.944660 O\n0.971730 0.625267 0.280370 O\n0.842253 0.487104 0.095632 O\n0.680370 0.550472 0.809572 F\n0.652485 0.791534 0.523606 F\n0.347515 0.208466 0.476394 F\n0.319630 0.449528 0.190428 F\n0.013108 0.883784 0.142832 F\n0.986892 0.116216 0.857168 F\n",
"nsites": 48,
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"elements": [
"Li",
"V",
"Cr",
"P",
"O",
"F"
],
"chemical_system": "Cr-F-Li-O-P-V",
"density": 3.169093890900434,
"density_atomic": 0.08857072810045014,
"volume": 541.939769825106,
"volume_molar": 6.799244952768311,
"formula_full": "Li6 V3 Cr3 P6 O24 F6",
"formula_reduced": "Li2VCrP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -364.88219606,
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"updated_at": "2021-11-28T01:36:58.474000Z",
"spacegroup": 2
},
{
"id": "mp-1202107",
"created_at": "2022-09-04T14:43:58.621398Z",
"structure_string": "Hg4 C32 N8 Cl16\n1.0\n13.826698 0.000000 0.000000\n0.000000 9.122240 0.000000\n0.000000 0.059330 13.035591\nHg C N Cl\n4 32 8 16\ndirect\n0.113647 0.207498 0.692970 Hg\n0.613647 0.792502 0.807030 Hg\n0.886353 0.792502 0.307030 Hg\n0.386353 0.207498 0.192970 Hg\n0.369716 0.118389 0.788400 C\n0.869716 0.881611 0.711600 C\n0.630284 0.881611 0.211600 C\n0.130284 0.118389 0.288400 C\n0.458307 0.459374 0.493599 C\n0.958307 0.540626 0.006401 C\n0.541693 0.540626 0.506401 C\n0.041693 0.459374 0.993599 C\n0.405677 0.271859 0.634670 C\n0.905677 0.728141 0.865330 C\n0.594323 0.728141 0.365330 C\n0.094323 0.271859 0.134670 C\n0.427393 0.354889 0.564662 C\n0.927393 0.645111 0.935338 C\n0.572607 0.645111 0.435338 C\n0.072607 0.354889 0.064662 C\n0.683255 0.271874 0.975583 C\n0.183255 0.728126 0.524417 C\n0.316745 0.728126 0.024417 C\n0.816745 0.271874 0.475583 C\n0.673332 0.286488 0.866459 C\n0.173332 0.713512 0.633541 C\n0.326668 0.713512 0.133541 C\n0.826668 0.286488 0.366459 C\n0.601535 0.298625 0.147184 C\n0.101535 0.701375 0.352816 C\n0.398465 0.701375 0.852816 C\n0.898465 0.298625 0.647184 C\n0.758045 0.232777 0.916196 C\n0.258045 0.767223 0.583804 C\n0.241955 0.767223 0.083804 C\n0.741955 0.232777 0.416196 C\n0.384314 0.190145 0.712873 N\n0.884314 0.809855 0.787127 N\n0.615686 0.809855 0.287127 N\n0.115686 0.190145 0.212873 N\n0.642024 0.288121 0.067102 N\n0.142024 0.711879 0.432898 N\n0.357976 0.711879 0.932898 N\n0.857976 0.288121 0.567102 N\n0.134445 0.330031 0.540300 Cl\n0.634445 0.669969 0.959700 Cl\n0.865555 0.669969 0.459700 Cl\n0.365555 0.330031 0.040300 Cl\n0.870099 0.168994 0.904556 Cl\n0.370099 0.831006 0.595444 Cl\n0.129901 0.831006 0.095444 Cl\n0.629901 0.168994 0.404556 Cl\n0.115420 0.051130 0.831712 Cl\n0.615420 0.948870 0.668288 Cl\n0.884580 0.948870 0.168288 Cl\n0.384580 0.051130 0.331712 Cl\n0.112795 0.492316 0.886672 Cl\n0.612795 0.507684 0.613328 Cl\n0.887205 0.507684 0.113328 Cl\n0.387205 0.492316 0.386672 Cl\n",
"nsites": 60,
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"elements": [
"Hg",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Hg-N",
"density": 1.8845643477958918,
"density_atomic": 0.03649224260278048,
"volume": 1644.1850574409032,
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"density_atomic": 0.03891145946194611,
"volume": 2261.5445736765687,
"volume_molar": 15.476522451925556,
"formula_full": "Sb16 Cl40 F32",
"formula_reduced": "Sb2Cl5F4",
"formula_anonymous": "A2B4C5",
"energy": -364.68832186,
"energy_per_atom": -4.144185475681818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.34432186,
"band_gap": 2.3152,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0940683,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.332000Z",
"spacegroup": 15
},
{
"id": "mp-758011",
"created_at": "2022-09-04T14:46:14.173588Z",
"structure_string": "Li4 Fe8 Si8 O26\n1.0\n6.922039 0.000000 0.000000\n-1.494068 7.778027 0.000000\n-0.068586 -3.628220 9.557071\nLi Fe Si O\n4 8 8 26\ndirect\n0.778038 0.599706 0.119829 Li\n0.250090 0.419690 0.415923 Li\n0.749910 0.580310 0.584077 Li\n0.221962 0.400294 0.880171 Li\n0.082500 0.810217 0.000963 Fe\n0.571865 0.806939 0.005442 Fe\n0.576191 0.809209 0.385642 Fe\n0.078072 0.805261 0.392985 Fe\n0.921928 0.194739 0.607015 Fe\n0.423809 0.190791 0.614358 Fe\n0.428135 0.193061 0.994558 Fe\n0.917500 0.189783 0.999037 Fe\n0.268682 0.582233 0.175662 Si\n0.716751 0.399492 0.293866 Si\n0.373705 0.099457 0.278150 Si\n0.924252 0.090810 0.277911 Si\n0.075748 0.909190 0.722089 Si\n0.626295 0.900543 0.721850 Si\n0.283249 0.600508 0.706134 Si\n0.731318 0.417767 0.824338 Si\n0.861966 0.994842 0.111511 O\n0.217266 0.365499 0.068109 O\n0.499767 0.675079 0.160897 O\n0.092732 0.690989 0.153816 O\n0.717255 0.349635 0.126278 O\n0.395785 0.999108 0.113628 O\n0.870504 0.973306 0.381714 O\n0.396971 0.000162 0.390371 O\n0.261521 0.615882 0.346360 O\n0.771260 0.618979 0.389131 O\n0.161058 0.160991 0.297788 O\n0.501557 0.315845 0.339495 O\n0.862736 0.292020 0.350178 O\n0.137264 0.707980 0.649822 O\n0.498443 0.684155 0.660505 O\n0.838942 0.839009 0.702212 O\n0.228740 0.381021 0.610869 O\n0.738479 0.384118 0.653640 O\n0.603029 0.999838 0.609629 O\n0.129496 0.026694 0.618286 O\n0.604215 0.000892 0.886372 O\n0.282745 0.650365 0.873722 O\n0.907268 0.309011 0.846184 O\n0.500233 0.324921 0.839103 O\n0.782734 0.634501 0.931891 O\n0.138034 0.005158 0.888489 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.598906782439083,
"density_atomic": 0.08939835572220584,
"volume": 514.5508508337583,
"volume_molar": 6.736299243257947,
"formula_full": "Li4 Fe8 Si8 O26",
"formula_reduced": "Li2Fe4Si4O13",
"formula_anonymous": "A2B4C4D13",
"energy": -364.67908004,
"energy_per_atom": -7.927806087826086,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -328.76908004,
"band_gap": 2.9365,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0000358,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.786000Z",
"spacegroup": 2
}
]
}