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"results": [
{
"id": "mp-709549",
"created_at": "2022-09-04T14:45:10.511507Z",
"structure_string": "Sb2 Te12 H24 C8 N2 O12 F60\n1.0\n5.302598 8.949543 0.000000\n-5.302598 8.949543 0.000000\n0.000000 7.204070 18.988794\nSb Te H C N O F\n2 12 24 8 2 12 60\ndirect\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.865065 0.223414 0.603255 Te\n0.776586 0.134935 0.896745 Te\n0.134935 0.776586 0.396745 Te\n0.223414 0.865065 0.103255 Te\n0.875133 0.682485 0.650222 Te\n0.317515 0.124867 0.849778 Te\n0.124867 0.317515 0.349778 Te\n0.682485 0.875133 0.150222 Te\n0.352441 0.255927 0.560934 Te\n0.744073 0.647559 0.939066 Te\n0.647559 0.744073 0.439066 Te\n0.255927 0.352441 0.060934 Te\n0.899833 0.213580 0.175023 H\n0.786420 0.100167 0.324977 H\n0.100167 0.786420 0.824977 H\n0.213580 0.899833 0.675023 H\n0.845426 0.399307 0.186161 H\n0.600693 0.154574 0.313839 H\n0.154574 0.600693 0.813839 H\n0.399307 0.845426 0.686161 H\n0.925626 0.241761 0.252194 H\n0.758239 0.074374 0.247806 H\n0.074374 0.758239 0.747806 H\n0.241761 0.925626 0.752194 H\n0.525804 0.405940 0.329559 H\n0.594060 0.474196 0.170441 H\n0.474196 0.594060 0.670441 H\n0.405940 0.525804 0.829559 H\n0.710906 0.352155 0.341083 H\n0.647845 0.289094 0.158917 H\n0.289094 0.647845 0.658917 H\n0.352155 0.710906 0.841083 H\n0.629971 0.509753 0.275420 H\n0.490247 0.370029 0.224580 H\n0.370029 0.490247 0.724580 H\n0.509753 0.629971 0.775420 H\n0.854099 0.287631 0.213039 C\n0.712369 0.145901 0.286961 C\n0.145901 0.712369 0.786961 C\n0.287631 0.854099 0.713039 C\n0.637231 0.398687 0.302976 C\n0.601313 0.362769 0.197024 C\n0.362769 0.601313 0.697024 C\n0.398687 0.637231 0.802976 C\n0.701148 0.298852 0.250000 N\n0.298852 0.701148 0.750000 N\n0.997068 0.301074 0.538870 O\n0.698926 0.002932 0.961130 O\n0.002932 0.698926 0.461130 O\n0.301074 0.997068 0.038870 O\n0.926021 0.538108 0.598270 O\n0.461892 0.073979 0.901730 O\n0.073979 0.461892 0.401730 O\n0.538108 0.926021 0.098270 O\n0.210415 0.416799 0.510724 O\n0.583201 0.789585 0.989276 O\n0.789585 0.583201 0.489276 O\n0.416799 0.210415 0.010724 O\n0.773084 0.246457 0.531615 F\n0.753543 0.226916 0.968385 F\n0.226916 0.753543 0.468385 F\n0.246457 0.773084 0.031615 F\n0.710027 0.405841 0.625376 F\n0.594159 0.289973 0.874624 F\n0.289973 0.594159 0.374624 F\n0.405841 0.710027 0.125376 F\n0.943306 0.200533 0.680280 F\n0.799467 0.056694 0.819720 F\n0.056694 0.799467 0.319720 F\n0.200533 0.943306 0.180280 F\n0.012631 0.033780 0.587040 F\n0.966220 0.987369 0.912960 F\n0.987369 0.966220 0.412960 F\n0.033780 0.012631 0.087040 F\n0.748832 0.127384 0.665183 F\n0.872616 0.251168 0.834817 F\n0.251168 0.872616 0.334817 F\n0.127384 0.748832 0.165183 F\n0.797286 0.848264 0.580331 F\n0.151736 0.202714 0.919669 F\n0.202714 0.151736 0.419669 F\n0.848264 0.797286 0.080331 F\n0.061836 0.690144 0.619531 F\n0.309856 0.938164 0.880469 F\n0.938164 0.309856 0.380469 F\n0.690144 0.061836 0.119531 F\n0.945710 0.526676 0.725104 F\n0.473324 0.054290 0.774896 F\n0.054290 0.473324 0.274896 F\n0.526676 0.945710 0.225104 F\n0.682606 0.687274 0.684963 F\n0.312726 0.317394 0.815037 F\n0.317394 0.312726 0.315037 F\n0.687274 0.682606 0.184963 F\n0.823196 0.814064 0.709487 F\n0.185936 0.176804 0.790513 F\n0.176804 0.185936 0.290513 F\n0.814064 0.823196 0.209487 F\n0.498313 0.269640 0.480999 F\n0.730360 0.501687 0.019001 F\n0.501687 0.730360 0.519001 F\n0.269640 0.498313 0.980999 F\n0.214602 0.231160 0.642945 F\n0.768840 0.785398 0.857055 F\n0.785398 0.768840 0.357055 F\n0.231160 0.214602 0.142945 F\n0.370627 0.392962 0.596035 F\n0.607038 0.629373 0.903965 F\n0.629373 0.607038 0.403965 F\n0.392962 0.370627 0.096035 F\n0.340675 0.108842 0.530889 F\n0.891158 0.659325 0.969111 F\n0.659325 0.891158 0.469111 F\n0.108842 0.340675 0.030889 F\n0.504518 0.102961 0.607897 F\n0.897039 0.495482 0.892103 F\n0.495482 0.897039 0.392103 F\n0.102961 0.504518 0.107897 F\n",
"nsites": 120,
"nelements": 7,
"elements": [
"Sb",
"Te",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-Sb-Te",
"density": 2.9989600507232623,
"density_atomic": 0.06658314496021242,
"volume": 1802.2579148477812,
"volume_molar": 9.044542374197862,
"formula_full": "Sb2 Te12 H24 C8 N2 O12 F60",
"formula_reduced": "SbTe6H12C4N(OF5)6",
"formula_anonymous": "ABC4D6E6F12G30",
"energy": -595.42555356,
"energy_per_atom": -4.961879613,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -558.73955356,
"band_gap": 2.4787,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3542438,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.169000Z",
"spacegroup": 15
},
{
"id": "mp-572601",
"created_at": "2022-09-04T14:43:14.901478Z",
"structure_string": "Sb4 P4 C12 S12 N12 Cl12 O4\n1.0\n-7.256627 7.256627 7.256627\n7.256627 -7.256627 7.256627\n7.256627 7.256627 -7.256627\nSb P C S N Cl O\n4 4 12 12 12 12 4\ndirect\n0.214170 0.000000 0.000000 Sb\n0.000000 0.000000 0.214170 Sb\n0.785830 0.785830 0.785830 Sb\n0.000000 0.214170 0.000000 Sb\n0.653565 0.000000 0.000000 P\n0.000000 0.653565 0.000000 P\n0.346435 0.346435 0.346435 P\n0.000000 0.000000 0.653565 P\n0.489994 0.000000 0.781542 C\n0.510006 0.510006 0.291548 C\n0.510006 0.291548 0.510006 C\n0.781542 0.489994 0.000000 C\n0.000000 0.489994 0.781542 C\n0.000000 0.781542 0.489994 C\n0.781542 0.000000 0.489994 C\n0.489994 0.781542 0.000000 C\n0.218458 0.708452 0.218458 C\n0.291548 0.510006 0.510006 C\n0.708452 0.218458 0.218458 C\n0.218458 0.218458 0.708452 C\n0.000000 0.400814 0.661107 S\n0.260293 0.599186 0.599186 S\n0.599186 0.260293 0.599186 S\n0.338893 0.338893 0.739707 S\n0.661107 0.400814 0.000000 S\n0.400814 0.000000 0.661107 S\n0.739707 0.338893 0.338893 S\n0.661107 0.000000 0.400814 S\n0.400814 0.661107 0.000000 S\n0.000000 0.661107 0.400814 S\n0.599186 0.599186 0.260293 S\n0.338893 0.739707 0.338893 S\n0.559820 0.874981 0.000000 N\n0.559820 0.000000 0.874981 N\n0.440180 0.440180 0.315160 N\n0.315160 0.440180 0.440180 N\n0.874981 0.559820 0.000000 N\n0.000000 0.559820 0.874981 N\n0.684840 0.125019 0.125019 N\n0.440180 0.315160 0.440180 N\n0.125019 0.684840 0.125019 N\n0.874981 0.000000 0.559820 N\n0.125019 0.125019 0.684840 N\n0.000000 0.874981 0.559820 N\n0.827915 0.198603 0.827915 Cl\n0.000000 0.172085 0.370687 Cl\n0.198603 0.827915 0.827915 Cl\n0.172085 0.000000 0.370687 Cl\n0.629313 0.801397 0.629313 Cl\n0.370687 0.000000 0.172085 Cl\n0.629313 0.629313 0.801397 Cl\n0.801397 0.629313 0.629313 Cl\n0.370687 0.172085 0.000000 Cl\n0.000000 0.370687 0.172085 Cl\n0.172085 0.370687 0.000000 Cl\n0.827915 0.827915 0.198603 Cl\n0.000000 0.000000 0.771977 O\n0.000000 0.771977 0.000000 O\n0.228023 0.228023 0.228023 O\n0.771977 0.000000 0.000000 O\n",
"nsites": 60,
"nelements": 7,
"elements": [
"Sb",
"P",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-N-O-P-S-Sb",
"density": 1.9526264177048713,
"density_atomic": 0.03925426572080597,
"volume": 1528.4963022043783,
"volume_molar": 15.34136647169044,
"formula_full": "Sb4 P4 C12 S12 N12 Cl12 O4",
"formula_reduced": "SbPC3S3N3Cl3O",
"formula_anonymous": "ABCD3E3F3G3",
"energy": -378.66018766,
"energy_per_atom": -6.311003127666667,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -358.17618766,
"band_gap": 3.3209,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:36:12.296000Z",
"spacegroup": 217
},
{
"id": "mp-1202925",
"created_at": "2022-09-04T14:48:21.526809Z",
"structure_string": "Sb4 H10 C6 S2 Cl12 O10 F6\n1.0\n14.480530 0.000000 0.000000\n0.000000 7.069092 0.000000\n0.000000 2.615496 9.694213\nSb H C S Cl O F\n4 10 6 2 12 10 6\ndirect\n0.361270 0.660260 0.727167 Sb\n0.861270 0.339740 0.272833 Sb\n0.638730 0.339740 0.272833 Sb\n0.138730 0.660260 0.727167 Sb\n0.311512 0.132483 0.660408 H\n0.811512 0.867517 0.339592 H\n0.688488 0.867517 0.339592 H\n0.188488 0.132483 0.660408 H\n0.250000 0.301766 0.426875 H\n0.750000 0.698234 0.573125 H\n0.188044 0.087550 0.419151 H\n0.688044 0.912450 0.580849 H\n0.811956 0.912450 0.580849 H\n0.311956 0.087550 0.419151 H\n0.250000 0.080044 0.616797 C\n0.750000 0.919956 0.383203 C\n0.250000 0.140710 0.461070 C\n0.750000 0.859290 0.538930 C\n0.250000 0.915846 0.078812 C\n0.750000 0.084154 0.921188 C\n0.250000 0.678188 0.026302 S\n0.750000 0.321812 0.973698 S\n0.384754 0.641322 0.500325 Cl\n0.884754 0.358678 0.499675 Cl\n0.615246 0.358678 0.499675 Cl\n0.115246 0.641322 0.500325 Cl\n0.458323 0.400057 0.830654 Cl\n0.958323 0.599943 0.169346 Cl\n0.541677 0.599943 0.169346 Cl\n0.041677 0.400057 0.830654 Cl\n0.470073 0.908333 0.716647 Cl\n0.970073 0.091667 0.283353 Cl\n0.529927 0.091667 0.283353 Cl\n0.029927 0.908333 0.716647 Cl\n0.250000 0.864552 0.672675 O\n0.750000 0.135448 0.327325 O\n0.250000 0.492940 0.762338 O\n0.750000 0.507060 0.237662 O\n0.335638 0.695092 0.940322 O\n0.835638 0.304908 0.059678 O\n0.664362 0.304908 0.059678 O\n0.164362 0.695092 0.940322 O\n0.250000 0.524774 0.151241 O\n0.750000 0.475226 0.848759 O\n0.250000 0.069450 0.966660 F\n0.750000 0.930550 0.033340 F\n0.325961 0.922520 0.154986 F\n0.825961 0.077480 0.845014 F\n0.674039 0.077480 0.845014 F\n0.174039 0.922520 0.154986 F\n",
"nsites": 50,
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"elements": [
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"H",
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"O",
"F"
],
"chemical_system": "C-Cl-F-H-O-S-Sb",
"density": 2.230138996156349,
"density_atomic": 0.05038593883092134,
"volume": 992.3403465356392,
"volume_molar": 11.952026497329594,
"formula_full": "Sb4 H10 C6 S2 Cl12 O10 F6",
"formula_reduced": "Sb2H5C3SCl6O5F3",
"formula_anonymous": "AB2C3D3E5F5G6",
"energy": -256.20536394,
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"band_gap": 2.6963,
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"updated_at": "2021-11-28T01:38:57.661000Z",
"spacegroup": 11
},
{
"id": "mp-1201024",
"created_at": "2022-09-04T14:42:59.693383Z",
"structure_string": "Sb8 H4 C4 S4 Cl24 O20 F12\n1.0\n10.021826 0.000000 0.000000\n0.000000 9.624809 0.000000\n0.000000 5.558286 17.353246\nSb H C S Cl O F\n8 4 4 4 24 20 12\ndirect\n0.719126 0.223900 0.539887 Sb\n0.780874 0.223900 0.039887 Sb\n0.280874 0.776100 0.460113 Sb\n0.219126 0.776100 0.960113 Sb\n0.952853 0.142984 0.667926 Sb\n0.547147 0.142984 0.167926 Sb\n0.047147 0.857016 0.332074 Sb\n0.452853 0.857016 0.832074 Sb\n0.991660 0.269270 0.505984 H\n0.508340 0.269270 0.005984 H\n0.008340 0.730730 0.494016 H\n0.491660 0.730730 0.994016 H\n0.713677 0.531876 0.679547 C\n0.786323 0.531876 0.179547 C\n0.286323 0.468124 0.320453 C\n0.213677 0.468124 0.820453 C\n0.836764 0.503209 0.606911 S\n0.663236 0.503209 0.106911 S\n0.163236 0.496791 0.393089 S\n0.336764 0.496791 0.893089 S\n0.936480 0.116514 0.798890 Cl\n0.563520 0.116514 0.298890 Cl\n0.063520 0.883486 0.201110 Cl\n0.436480 0.883486 0.701110 Cl\n0.736737 0.357654 0.409547 Cl\n0.763263 0.357654 0.909547 Cl\n0.263263 0.642346 0.590453 Cl\n0.236737 0.642346 0.090453 Cl\n0.177981 0.208040 0.651263 Cl\n0.322019 0.208040 0.151263 Cl\n0.822019 0.791960 0.348737 Cl\n0.677981 0.791960 0.848737 Cl\n0.695678 0.997150 0.519920 Cl\n0.804322 0.997150 0.019920 Cl\n0.304322 0.002850 0.480080 Cl\n0.195678 0.002850 0.980080 Cl\n0.494528 0.272052 0.556167 Cl\n0.005472 0.272052 0.056167 Cl\n0.505472 0.727948 0.443833 Cl\n0.994528 0.727948 0.943833 Cl\n0.983120 0.899060 0.675725 Cl\n0.516880 0.899060 0.175725 Cl\n0.016880 0.100940 0.324275 Cl\n0.483120 0.100940 0.824275 Cl\n0.757365 0.151796 0.651736 O\n0.742635 0.151796 0.151736 O\n0.242635 0.848204 0.348264 O\n0.257365 0.848204 0.848264 O\n0.929185 0.210680 0.546137 O\n0.570815 0.210680 0.046137 O\n0.070815 0.789320 0.453863 O\n0.429185 0.789320 0.953863 O\n0.754254 0.450307 0.552996 O\n0.745746 0.450307 0.052996 O\n0.245746 0.549693 0.447004 O\n0.254254 0.549693 0.947004 O\n0.931229 0.391012 0.652571 O\n0.568771 0.391012 0.152571 O\n0.068771 0.608988 0.347429 O\n0.431229 0.608988 0.847429 O\n0.896215 0.644203 0.571685 O\n0.603785 0.644203 0.071685 O\n0.103785 0.355797 0.428315 O\n0.396215 0.355797 0.928315 O\n0.653352 0.404819 0.716361 F\n0.846648 0.404819 0.216361 F\n0.346648 0.595181 0.283639 F\n0.153352 0.595181 0.783639 F\n0.621884 0.630238 0.642785 F\n0.878116 0.630238 0.142785 F\n0.378116 0.369762 0.357215 F\n0.121884 0.369762 0.857215 F\n0.779804 0.581475 0.730872 F\n0.720196 0.581475 0.230872 F\n0.220196 0.418525 0.269128 F\n0.279804 0.418525 0.769128 F\n",
"nsites": 76,
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"elements": [
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"C",
"S",
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],
"chemical_system": "C-Cl-F-H-O-S-Sb",
"density": 2.532932723638989,
"density_atomic": 0.0454039765597583,
"volume": 1673.8621979502796,
"volume_molar": 13.263465485394166,
"formula_full": "Sb8 H4 C4 S4 Cl24 O20 F12",
"formula_reduced": "Sb2HCSCl6O5F3",
"formula_anonymous": "ABCD2E3F5G6",
"energy": -381.83935597,
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"updated_at": "2021-11-28T01:36:03.499000Z",
"spacegroup": 14
},
{
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{
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"id": "mp-565400",
"created_at": "2022-09-04T14:45:17.710961Z",
"structure_string": "Re4 As4 C20 S4 N4 O20 F28\n1.0\n6.822869 0.000000 0.000000\n0.000000 11.366891 0.000000\n0.000000 0.000000 17.549443\nRe As C S N O F\n4 4 20 4 4 20 28\ndirect\n0.768450 0.466786 0.129289 Re\n0.231550 0.966786 0.370711 Re\n0.731550 0.533214 0.629289 Re\n0.268450 0.033214 0.870711 Re\n0.783871 0.003346 0.630558 As\n0.716129 0.996654 0.130558 As\n0.216129 0.503346 0.869442 As\n0.283871 0.496654 0.369442 As\n0.841211 0.398654 0.693694 C\n0.530010 0.948959 0.871489 C\n0.839513 0.373807 0.222228 C\n0.158789 0.898654 0.806306 C\n0.501634 0.886059 0.373078 C\n0.498366 0.386059 0.126922 C\n0.969990 0.051041 0.371489 C\n0.889053 0.336703 0.064075 C\n0.469990 0.448959 0.628511 C\n0.110947 0.836703 0.435925 C\n0.389053 0.163297 0.935925 C\n0.610947 0.663297 0.564075 C\n0.341211 0.101346 0.306306 C\n0.339513 0.126193 0.777772 C\n0.658789 0.601346 0.193694 C\n0.001634 0.613941 0.626922 C\n0.160487 0.873807 0.277772 C\n0.030010 0.551041 0.128511 C\n0.998366 0.113941 0.873078 C\n0.660487 0.626193 0.722228 C\n0.200752 0.867443 0.034775 S\n0.299248 0.132557 0.534775 S\n0.799248 0.367443 0.465225 S\n0.700752 0.632557 0.965225 S\n0.307649 0.056188 0.469179 N\n0.192351 0.943812 0.969179 N\n0.807649 0.443812 0.530821 N\n0.692351 0.556188 0.030821 N\n0.962700 0.265417 0.027615 O\n0.898508 0.322785 0.730604 O\n0.177113 0.600485 0.127588 O\n0.624348 0.683089 0.774877 O\n0.124348 0.816911 0.225123 O\n0.347711 0.340797 0.125737 O\n0.822887 0.100485 0.372412 O\n0.652289 0.840797 0.374263 O\n0.537300 0.734583 0.527615 O\n0.601492 0.677215 0.230604 O\n0.152289 0.659203 0.625737 O\n0.322887 0.399515 0.627588 O\n0.375652 0.183089 0.725123 O\n0.462700 0.234583 0.972385 O\n0.875652 0.316911 0.274877 O\n0.101492 0.822785 0.769396 O\n0.677113 0.899515 0.872412 O\n0.037300 0.765417 0.472385 O\n0.847711 0.159203 0.874263 O\n0.398508 0.177215 0.269396 O\n0.167781 0.351050 0.857516 F\n0.470484 0.473253 0.877231 F\n0.970484 0.026747 0.122769 F\n0.108308 0.226716 0.532871 F\n0.038474 0.032873 0.640015 F\n0.891692 0.726716 0.967129 F\n0.769982 0.845666 0.116877 F\n0.461526 0.967127 0.140015 F\n0.391692 0.773284 0.032871 F\n0.810936 0.987559 0.530277 F\n0.529516 0.973253 0.622769 F\n0.667781 0.148950 0.142484 F\n0.689064 0.012441 0.030277 F\n0.608308 0.273284 0.467129 F\n0.832219 0.851050 0.642484 F\n0.332219 0.648950 0.357516 F\n0.259178 0.478358 0.269570 F\n0.759178 0.021642 0.730430 F\n0.740822 0.978358 0.230430 F\n0.730018 0.154334 0.616877 F\n0.538474 0.467127 0.359985 F\n0.310936 0.512441 0.469723 F\n0.029516 0.526747 0.377231 F\n0.189064 0.487559 0.969723 F\n0.230018 0.345666 0.383123 F\n0.240822 0.521642 0.769570 F\n0.961526 0.532873 0.859985 F\n0.269982 0.654334 0.883123 F\n",
"nsites": 84,
"nelements": 7,
"elements": [
"Re",
"As",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "As-C-F-N-O-Re-S",
"density": 2.8316815120713503,
"density_atomic": 0.06171734297623246,
"volume": 1361.0436864132123,
"volume_molar": 9.757615071535314,
"formula_full": "Re4 As4 C20 S4 N4 O20 F28",
"formula_reduced": "ReAsC5SNO5F7",
"formula_anonymous": "ABCDE5F5G7",
"energy": -582.84943037,
"energy_per_atom": -6.938683694880953,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -554.72943037,
"band_gap": 2.2391,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.020867,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.786000Z",
"spacegroup": 19
}
]
}