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{
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"results": [
{
"id": "mp-766521",
"created_at": "2022-09-04T14:43:45.743333Z",
"structure_string": "Li20 Cu8 S18\n1.0\n11.591630 0.000000 0.000000\n0.000000 11.591630 0.000000\n0.000000 0.000000 5.659139\nLi Cu S\n20 8 18\ndirect\n0.148612 0.315021 0.215390 Li\n0.851388 0.315021 0.215390 Li\n0.815021 0.351388 0.715390 Li\n0.184979 0.351388 0.715390 Li\n0.000000 0.500000 0.173536 Li\n0.000000 0.500000 0.673536 Li\n0.815021 0.648612 0.715390 Li\n0.184979 0.648612 0.715390 Li\n0.851388 0.684979 0.215390 Li\n0.148612 0.684979 0.215390 Li\n0.351388 0.815021 0.284610 Li\n0.648612 0.815021 0.284610 Li\n0.315021 0.851388 0.784610 Li\n0.684979 0.851388 0.784610 Li\n0.500000 0.000000 0.826464 Li\n0.500000 0.000000 0.326464 Li\n0.684979 0.148612 0.784610 Li\n0.315021 0.148612 0.784610 Li\n0.351388 0.184979 0.284610 Li\n0.648612 0.184979 0.284610 Li\n0.500000 0.345553 0.756415 Cu\n0.654447 0.500000 0.243585 Cu\n0.345553 0.500000 0.243585 Cu\n0.500000 0.654447 0.756415 Cu\n0.000000 0.845553 0.743585 Cu\n0.845553 0.000000 0.256415 Cu\n0.154447 0.000000 0.256415 Cu\n0.000000 0.154447 0.743585 Cu\n0.339705 0.339705 0.000000 S\n0.660295 0.339705 0.000000 S\n0.000000 0.333240 0.924224 S\n0.500000 0.500000 0.500000 S\n0.833240 0.500000 0.424224 S\n0.166760 0.500000 0.424224 S\n0.000000 0.666760 0.924224 S\n0.339705 0.660295 0.000000 S\n0.660295 0.660295 0.000000 S\n0.839705 0.839705 0.500000 S\n0.160295 0.839705 0.500000 S\n0.500000 0.833240 0.575776 S\n0.666760 0.000000 0.075776 S\n0.000000 0.000000 0.000000 S\n0.333240 0.000000 0.075776 S\n0.500000 0.166760 0.575776 S\n0.839705 0.160295 0.500000 S\n0.160295 0.160295 0.500000 S\n",
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"Cu",
"S"
],
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"density_atomic": 0.06049485639027889,
"volume": 760.3952260541589,
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"formula_full": "Li20 Cu8 S18",
"formula_reduced": "Li10Cu4S9",
"formula_anonymous": "A4B9C10",
"energy": -193.85102208000004,
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"updated_at": "2021-11-28T01:36:17.895000Z",
"spacegroup": 137
},
{
"id": "mp-1183275",
"created_at": "2022-09-04T14:43:53.994929Z",
"structure_string": "As2 Pb6\n1.0\n3.527762 -6.110264 0.000000\n3.527762 6.110264 0.000000\n0.000000 0.000000 5.342287\nAs Pb\n2 6\ndirect\n0.333333 0.666667 0.750000 As\n0.666667 0.333333 0.250000 As\n0.174071 0.348141 0.250000 Pb\n0.651859 0.825929 0.250000 Pb\n0.174071 0.825929 0.250000 Pb\n0.825929 0.651859 0.750000 Pb\n0.348141 0.174071 0.750000 Pb\n0.825929 0.174071 0.750000 Pb\n",
"nsites": 8,
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"elements": [
"As",
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],
"chemical_system": "As-Pb",
"density": 10.043780622519115,
"density_atomic": 0.03473549747331476,
"volume": 230.31194547151452,
"volume_molar": 17.337136929236312,
"formula_full": "As2 Pb6",
"formula_reduced": "AsPb3",
"formula_anonymous": "AB3",
"energy": -30.51130753,
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"updated_at": "2021-11-28T01:36:26.293000Z",
"spacegroup": 194
},
{
"id": "mp-1211524",
"created_at": "2022-09-04T14:43:46.530514Z",
"structure_string": "La8 Sb24 Pd8\n1.0\n6.318291 0.000000 0.000000\n0.000000 12.952295 0.000000\n0.000000 0.000000 12.982753\nLa Sb Pd\n8 24 8\ndirect\n0.274109 0.250000 0.190584 La\n0.725891 0.750000 0.809416 La\n0.774109 0.250000 0.809416 La\n0.225891 0.750000 0.190584 La\n0.250000 0.000000 0.800641 La\n0.750000 0.000000 0.199359 La\n0.750000 0.500000 0.199359 La\n0.250000 0.500000 0.800641 La\n0.267603 0.250000 0.726458 Sb\n0.732397 0.750000 0.273542 Sb\n0.767603 0.250000 0.273542 Sb\n0.232397 0.750000 0.726458 Sb\n0.250000 0.000000 0.526008 Sb\n0.750000 0.000000 0.473992 Sb\n0.750000 0.500000 0.473992 Sb\n0.250000 0.500000 0.526008 Sb\n0.421075 0.250000 0.436840 Sb\n0.578925 0.750000 0.563160 Sb\n0.921075 0.250000 0.563160 Sb\n0.078925 0.750000 0.436840 Sb\n0.250000 0.000000 0.265138 Sb\n0.750000 0.000000 0.734862 Sb\n0.750000 0.500000 0.734862 Sb\n0.250000 0.500000 0.265138 Sb\n0.014154 0.120700 0.002516 Sb\n0.985846 0.879300 0.997484 Sb\n0.985846 0.620700 0.997484 Sb\n0.514154 0.379300 0.997484 Sb\n0.014154 0.379300 0.002516 Sb\n0.485846 0.620700 0.002516 Sb\n0.485846 0.879300 0.002516 Sb\n0.514154 0.120700 0.997484 Sb\n0.049145 0.134681 0.397756 Pd\n0.950855 0.865319 0.602244 Pd\n0.950855 0.634681 0.602244 Pd\n0.549145 0.365319 0.602244 Pd\n0.049145 0.365319 0.397756 Pd\n0.450855 0.634681 0.397756 Pd\n0.450855 0.865319 0.397756 Pd\n0.549145 0.134681 0.602244 Pd\n",
"nsites": 40,
"nelements": 3,
"elements": [
"La",
"Sb",
"Pd"
],
"chemical_system": "La-Pd-Sb",
"density": 7.634605992257248,
"density_atomic": 0.037648427837046056,
"volume": 1062.4613642070865,
"volume_molar": 15.995729718291752,
"formula_full": "La8 Sb24 Pd8",
"formula_reduced": "LaSb3Pd",
"formula_anonymous": "ABC3",
"energy": -214.01296536,
"energy_per_atom": -5.350324134,
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"updated_at": "2021-11-28T01:36:16.651000Z",
"spacegroup": 57
},
{
"id": "mp-669359",
"created_at": "2022-09-04T14:43:46.572784Z",
"structure_string": "K4 Nd12 Te32\n1.0\n12.954756 0.000000 0.000000\n0.000000 9.041418 0.000000\n0.000000 2.508746 14.280311\nK Nd Te\n4 12 32\ndirect\n0.587240 0.751831 0.534876 K\n0.412760 0.248169 0.465124 K\n0.087240 0.748169 0.465124 K\n0.912760 0.251831 0.534876 K\n0.583579 0.410313 0.853729 Nd\n0.750517 0.082177 0.152026 Nd\n0.250517 0.417823 0.847974 Nd\n0.916421 0.910313 0.853729 Nd\n0.914400 0.426465 0.851753 Nd\n0.249483 0.917823 0.847974 Nd\n0.085600 0.573535 0.148247 Nd\n0.416421 0.589687 0.146271 Nd\n0.083579 0.089687 0.146271 Nd\n0.585600 0.926465 0.851753 Nd\n0.749483 0.582177 0.152026 Nd\n0.414400 0.073535 0.148247 Nd\n0.095594 0.281478 0.323331 Te\n0.085183 0.646518 0.916496 Te\n0.420373 0.651957 0.914026 Te\n0.079627 0.151957 0.914026 Te\n0.245210 0.850909 0.079661 Te\n0.904406 0.718522 0.676669 Te\n0.254790 0.350909 0.079661 Te\n0.751258 0.969720 0.678105 Te\n0.579627 0.348043 0.085974 Te\n0.230304 0.218244 0.667887 Te\n0.414817 0.146518 0.916496 Te\n0.419172 0.477025 0.673607 Te\n0.080828 0.977025 0.673607 Te\n0.269696 0.718244 0.667887 Te\n0.748742 0.469720 0.678105 Te\n0.079868 0.455001 0.674113 Te\n0.769696 0.781756 0.332113 Te\n0.251258 0.530280 0.321895 Te\n0.595594 0.218522 0.676669 Te\n0.920132 0.544999 0.325887 Te\n0.745210 0.649091 0.920339 Te\n0.580828 0.522975 0.326393 Te\n0.730304 0.281756 0.332113 Te\n0.585183 0.853482 0.083504 Te\n0.248742 0.030280 0.321895 Te\n0.579868 0.044999 0.325887 Te\n0.754790 0.149091 0.920339 Te\n0.919172 0.022975 0.326393 Te\n0.420132 0.955001 0.674113 Te\n0.404406 0.781478 0.323331 Te\n0.920373 0.848043 0.085974 Te\n0.914817 0.353482 0.083504 Te\n",
"nsites": 48,
"nelements": 3,
"elements": [
"K",
"Nd",
"Te"
],
"chemical_system": "K-Nd-Te",
"density": 5.927289579295931,
"density_atomic": 0.02869708514122679,
"volume": 1672.6437463518644,
"volume_molar": 20.985200170551384,
"formula_full": "K4 Nd12 Te32",
"formula_reduced": "KNd3Te8",
"formula_anonymous": "AB3C8",
"energy": -230.65647424,
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"updated_at": "2021-11-28T01:36:16.844000Z",
"spacegroup": 14
},
{
"id": "mp-982065",
"created_at": "2022-09-04T14:43:46.736402Z",
"structure_string": "Pr1 Ho3\n1.0\n-2.529626 2.529626 5.055261\n2.529626 -2.529626 5.055261\n2.529626 2.529626 -5.055261\nPr Ho\n1 3\ndirect\n0.000000 0.000000 0.000000 Pr\n0.750000 0.250000 0.500000 Ho\n0.250000 0.750000 0.500000 Ho\n0.500000 0.500000 0.000000 Ho\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pr",
"Ho"
],
"chemical_system": "Ho-Pr",
"density": 8.158008478526572,
"density_atomic": 0.03091318723880065,
"volume": 129.3946162555314,
"volume_molar": 19.480814816924852,
"formula_full": "Pr1 Ho3",
"formula_reduced": "PrHo3",
"formula_anonymous": "AB3",
"energy": -18.41324951,
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"updated_at": "2021-11-28T01:36:09.169000Z",
"spacegroup": 139
},
{
"id": "mp-9371",
"created_at": "2022-09-04T14:43:56.108056Z",
"structure_string": "Er4 F12\n1.0\n4.739569 0.000000 0.000000\n0.000000 6.133618 0.000000\n0.000000 0.000000 6.851952\nEr F\n4 12\ndirect\n0.960947 0.635296 0.750000 Er\n0.460947 0.864704 0.250000 Er\n0.539053 0.135296 0.750000 Er\n0.039053 0.364704 0.250000 Er\n0.348795 0.161325 0.436298 F\n0.848795 0.338675 0.563702 F\n0.151205 0.661325 0.063702 F\n0.651205 0.838675 0.936298 F\n0.630893 0.535456 0.250000 F\n0.130893 0.964544 0.750000 F\n0.869107 0.035456 0.250000 F\n0.369107 0.464544 0.750000 F\n0.348795 0.161325 0.063702 F\n0.848795 0.338675 0.936298 F\n0.151205 0.661325 0.436298 F\n0.651205 0.838675 0.563702 F\n",
"nsites": 16,
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"elements": [
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"density": 7.477902632605891,
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"volume": 199.19108027248393,
"volume_molar": 7.4972295221084835,
"formula_full": "Er4 F12",
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"energy": -112.75505628,
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"updated_at": "2021-11-28T01:36:23.411000Z",
"spacegroup": 62
},
{
"id": "mp-1073562",
"created_at": "2022-09-04T14:43:45.742774Z",
"structure_string": "Mg4 Si8\n1.0\n5.164897 0.000000 0.000000\n2.410168 5.127053 0.000000\n0.622466 0.574787 7.641980\nMg Si\n4 8\ndirect\n0.363915 0.921165 0.754295 Mg\n0.195446 0.020915 0.120088 Mg\n0.538651 0.713801 0.408740 Mg\n0.292486 0.459563 0.903506 Mg\n0.614732 0.204968 0.200986 Si\n0.837635 0.396892 0.752875 Si\n0.026490 0.181764 0.464394 Si\n0.523207 0.228752 0.519699 Si\n0.735319 0.581240 0.062306 Si\n0.805798 0.977421 0.905125 Si\n0.109951 0.546935 0.302534 Si\n0.956443 0.766353 0.605670 Si\n",
"nsites": 12,
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"elements": [
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"density": 2.6414360575969997,
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"volume": 202.36498481855716,
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"formula_full": "Mg4 Si8",
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"updated_at": "2021-11-28T01:36:24.228000Z",
"spacegroup": 1
},
{
"id": "mp-1043471",
"created_at": "2022-09-04T14:43:54.001053Z",
"structure_string": "Mg2 Sb4 P4 O20\n1.0\n0.000000 6.278367 8.064823\n3.935318 0.000000 8.064823\n3.935318 6.278367 0.000000\nMg Sb P O\n2 4 4 20\ndirect\n0.535168 0.964832 0.964832 Mg\n0.285168 0.714832 0.714832 Mg\n0.899471 0.386787 0.342362 Sb\n0.371380 0.342362 0.386787 Sb\n0.863213 0.350529 0.878620 Sb\n0.907638 0.878620 0.350529 Sb\n0.027631 0.598290 0.938982 P\n0.651710 0.222369 0.814902 P\n0.435098 0.938982 0.598290 P\n0.311018 0.814902 0.222369 P\n0.603826 0.710515 0.450571 O\n0.663237 0.160049 0.326886 O\n0.296426 0.734667 0.430724 O\n0.799429 0.014911 0.646174 O\n0.226290 0.985506 0.749598 O\n0.386040 0.101320 0.443113 O\n0.089951 0.586763 0.400171 O\n0.849829 0.326886 0.160049 O\n0.923114 0.400171 0.586763 O\n0.264494 0.023710 0.211394 O\n0.235089 0.450571 0.710515 O\n0.500402 0.211394 0.023710 O\n0.038606 0.749598 0.985506 O\n0.148680 0.863960 0.180473 O\n0.069527 0.443113 0.101320 O\n0.806887 0.180473 0.863960 O\n0.819276 0.711817 0.953574 O\n0.538183 0.430724 0.734667 O\n0.539485 0.646174 0.014911 O\n0.515333 0.953574 0.711817 O\n",
"nsites": 30,
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"elements": [
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"P",
"O"
],
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"density": 4.0814720225818375,
"density_atomic": 0.07527831476437465,
"volume": 398.52114242862217,
"volume_molar": 7.99983471847057,
"formula_full": "Mg2 Sb4 P4 O20",
"formula_reduced": "MgSb2(PO5)2",
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"energy": -209.81167414,
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"spacegroup": 43
},
{
"id": "mp-1219056",
"created_at": "2022-09-04T14:43:54.002879Z",
"structure_string": "Sn2 Sb2 Pb4 O13\n1.0\n-3.784648 3.799893 5.368568\n3.784648 -3.799893 5.368568\n3.784648 3.799893 -5.368568\nSn Sb Pb O\n2 2 4 13\ndirect\n0.249771 0.500225 0.250454 Sn\n0.249771 0.999317 0.749546 Sn\n0.249751 0.500129 0.749622 Sb\n0.750506 0.500129 0.250378 Sb\n0.749679 0.001475 0.251795 Pb\n0.749679 0.497884 0.748205 Pb\n0.750106 0.001009 0.749097 Pb\n0.251913 0.001009 0.250903 Pb\n0.169603 0.169603 0.000000 O\n0.569592 0.569592 0.000000 O\n0.171877 0.572093 0.990343 O\n0.581750 0.181534 0.009657 O\n0.171877 0.181534 0.599784 O\n0.581750 0.572093 0.400216 O\n0.328137 0.828137 0.500000 O\n0.932327 0.432327 0.500000 O\n0.326267 0.430183 0.509607 O\n0.920576 0.816660 0.490393 O\n0.326267 0.816660 0.896084 O\n0.920576 0.430183 0.103916 O\n0.873226 0.873226 0.000000 O\n",
"nsites": 21,
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"elements": [
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],
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"density": 8.16072860553487,
"density_atomic": 0.06799922832612583,
"volume": 308.82703402579114,
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"formula_full": "Sn2 Sb2 Pb4 O13",
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},
{
"id": "mp-3398",
"created_at": "2022-09-04T14:43:55.704527Z",
"structure_string": "Ho2 Ni2 Pb1\n1.0\n1.959452 -7.136748 0.000000\n1.959452 7.136748 0.000000\n0.000000 0.000000 3.716572\nHo Ni Pb\n2 2 1\ndirect\n0.359441 0.640559 0.500000 Ho\n0.640559 0.359441 0.500000 Ho\n0.799228 0.200772 0.000000 Ni\n0.200772 0.799228 0.000000 Ni\n0.000000 0.000000 0.000000 Pb\n",
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"elements": [
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"Ni",
"Pb"
],
"chemical_system": "Ho-Ni-Pb",
"density": 10.454814539243465,
"density_atomic": 0.048101926104849965,
"volume": 103.94594156378004,
"volume_molar": 12.519541830556358,
"formula_full": "Ho2 Ni2 Pb1",
"formula_reduced": "Ho2Ni2Pb",
"formula_anonymous": "AB2C2",
"energy": -27.06305851,
"energy_per_atom": -5.412611702,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.06305851,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.353000Z",
"spacegroup": 65
},
{
"id": "mp-13534",
"created_at": "2022-09-04T14:43:46.573877Z",
"structure_string": "La3 Zn3 Ni3\n1.0\n3.633281 -6.293027 0.000000\n3.633281 6.293027 0.000000\n0.000000 0.000000 3.942723\nLa Zn Ni\n3 3 3\ndirect\n0.000000 0.583896 0.000000 La\n0.416104 0.416104 0.000000 La\n0.583896 0.000000 0.000000 La\n0.228892 0.000000 0.500000 Zn\n0.771108 0.771108 0.500000 Zn\n0.000000 0.228892 0.500000 Zn\n0.000000 0.000000 0.000000 Ni\n0.666667 0.333333 0.500000 Ni\n0.333333 0.666667 0.500000 Ni\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"Zn",
"Ni"
],
"chemical_system": "La-Ni-Zn",
"density": 7.266984794293799,
"density_atomic": 0.049918056080002916,
"volume": 180.295482371666,
"volume_molar": 12.064053035936348,
"formula_full": "La3 Zn3 Ni3",
"formula_reduced": "LaZnNi",
"formula_anonymous": "ABC",
"energy": -39.45453646,
"energy_per_atom": -4.383837384444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -39.45453646,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:21.478000Z",
"spacegroup": 189
},
{
"id": "mp-1094802",
"created_at": "2022-09-04T14:43:47.360631Z",
"structure_string": "Mg1 Sn3\n1.0\n4.723437 0.000000 0.000000\n0.000000 4.723437 0.000000\n0.000000 0.000000 4.723437\nMg Sn\n1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.000000 0.500000 0.500000 Sn\n",
"nsites": 4,
"nelements": 2,
"elements": [
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],
"chemical_system": "Mg-Sn",
"density": 5.994530593256512,
"density_atomic": 0.03795645199331542,
"volume": 105.3839278946422,
"volume_molar": 15.865921190580647,
"formula_full": "Mg1 Sn3",
"formula_reduced": "MgSn3",
"formula_anonymous": "AB3",
"energy": -13.77165059,
"energy_per_atom": -3.4429126475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.77165059,
"band_gap": 0.0,
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"total_magnetization": 0.0002304,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.341000Z",
"spacegroup": 221
}
]
}