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{
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"results": [
{
"id": "mp-1967",
"created_at": "2022-09-04T14:41:23.808730Z",
"structure_string": "Ta9 Te18\n1.0\n5.477158 7.756655 0.000000\n-5.477158 7.756655 0.000000\n0.000000 3.760671 8.907497\nTa Te\n9 18\ndirect\n0.978456 0.301558 0.712780 Ta\n0.698442 0.021544 0.287220 Ta\n0.021544 0.698442 0.287220 Ta\n0.301558 0.978456 0.712780 Ta\n0.363394 0.363394 0.288447 Ta\n0.636606 0.636606 0.711553 Ta\n0.304033 0.695967 0.000000 Ta\n0.695967 0.304033 0.000000 Ta\n0.000000 0.000000 0.000000 Ta\n0.043492 0.375634 0.382905 Te\n0.624366 0.956508 0.617095 Te\n0.956508 0.624366 0.617095 Te\n0.375634 0.043492 0.382905 Te\n0.294547 0.294547 0.617238 Te\n0.705453 0.705453 0.382762 Te\n0.989403 0.311939 0.985199 Te\n0.688061 0.010597 0.014801 Te\n0.010597 0.688061 0.014801 Te\n0.991395 0.991395 0.305802 Te\n0.008605 0.008605 0.694198 Te\n0.661612 0.318941 0.303980 Te\n0.681059 0.338388 0.696020 Te\n0.338388 0.681059 0.696020 Te\n0.318941 0.661612 0.303980 Te\n0.632190 0.632190 0.987866 Te\n0.367810 0.367810 0.012134 Te\n0.311939 0.989403 0.985199 Te\n",
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"formula_full": "Ta9 Te18",
"formula_reduced": "TaTe2",
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},
{
"id": "mp-10985",
"created_at": "2022-09-04T14:41:23.812613Z",
"structure_string": "Rb2 Cu6 S4\n1.0\n1.959423 7.326587 0.000000\n-1.959423 7.326587 0.000000\n0.000000 3.219456 7.901082\nRb Cu S\n2 6 4\ndirect\n0.864104 0.864104 0.043224 Rb\n0.135896 0.135896 0.956776 Rb\n0.407818 0.407818 0.634169 Cu\n0.309815 0.309815 0.420975 Cu\n0.064305 0.064305 0.589409 Cu\n0.935695 0.935695 0.410591 Cu\n0.690185 0.690185 0.579025 Cu\n0.592182 0.592182 0.365831 Cu\n0.810373 0.810373 0.680405 S\n0.189627 0.189627 0.319595 S\n0.524764 0.524764 0.752223 S\n0.475236 0.475236 0.247777 S\n",
"nsites": 12,
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],
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"density": 4.980955072204369,
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"volume": 226.8540187839394,
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"formula_full": "Rb2 Cu6 S4",
"formula_reduced": "RbCu3S2",
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"energy": -50.48918773,
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"updated_at": "2021-11-28T01:35:19.169000Z",
"spacegroup": 12
},
{
"id": "mp-1074932",
"created_at": "2022-09-04T14:41:23.815074Z",
"structure_string": "Mg6 Si8\n1.0\n5.226168 0.000000 0.000000\n-0.989868 6.725624 0.000000\n-2.552900 -2.491900 7.233830\nMg Si\n6 8\ndirect\n0.818836 0.448691 0.411937 Mg\n0.415137 0.721919 0.480263 Mg\n0.530830 0.216543 0.909353 Mg\n0.718372 0.769149 0.894247 Mg\n0.005359 0.967095 0.427825 Mg\n0.131380 0.234935 0.183784 Mg\n0.125181 0.482372 0.841306 Si\n0.139123 0.800360 0.729721 Si\n0.957915 0.584355 0.144515 Si\n0.493112 0.638440 0.148455 Si\n0.932110 0.093950 0.779122 Si\n0.566770 0.121087 0.512465 Si\n0.373298 0.403003 0.600171 Si\n0.539237 0.018369 0.183536 Si\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Mg-Si",
"density": 2.419744275786728,
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"volume": 254.2636335082128,
"volume_molar": 10.937224222396502,
"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
"formula_anonymous": "A3B4",
"energy": -51.06602132,
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"spacegroup": 1
},
{
"id": "mp-1017436",
"created_at": "2022-09-04T14:41:23.817132Z",
"structure_string": "Mg12 Nb2 Si2\n1.0\n5.069383 0.000000 0.000000\n0.000000 5.747118 0.000000\n0.000000 0.000000 10.892457\nMg Nb Si\n12 2 2\ndirect\n0.500000 0.251223 0.423198 Mg\n0.500000 0.748777 0.423198 Mg\n0.000000 0.744404 0.080961 Mg\n0.000000 0.255596 0.080961 Mg\n0.000000 0.000000 0.322095 Mg\n0.000000 0.500000 0.325194 Mg\n0.500000 0.751223 0.923198 Mg\n0.500000 0.248777 0.923198 Mg\n0.000000 0.244404 0.580961 Mg\n0.000000 0.755596 0.580961 Mg\n0.000000 0.500000 0.822095 Mg\n0.000000 0.000000 0.825194 Mg\n0.500000 0.500000 0.175482 Nb\n0.500000 0.000000 0.675482 Nb\n0.500000 0.000000 0.168907 Si\n0.500000 0.500000 0.668907 Si\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.792347477251837,
"density_atomic": 0.05041838267432244,
"volume": 317.34457059743477,
"volume_molar": 11.944335459746934,
"formula_full": "Mg12 Nb2 Si2",
"formula_reduced": "Mg6NbSi",
"formula_anonymous": "ABC6",
"energy": -48.04567512,
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"updated_at": "2021-11-28T01:35:16.366000Z",
"spacegroup": 38
},
{
"id": "mp-1111824",
"created_at": "2022-09-04T14:41:23.848675Z",
"structure_string": "Cs2 Na1 Lu1 Cl6\n1.0\n0.000000 5.409423 5.409423\n5.409423 0.000000 5.409423\n5.409423 5.409423 0.000000\nCs Na Lu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Lu\n0.760587 0.239413 0.239413 Cl\n0.239413 0.239413 0.760587 Cl\n0.239413 0.760587 0.760587 Cl\n0.239413 0.760587 0.239413 Cl\n0.760587 0.239413 0.760587 Cl\n0.760587 0.760587 0.239413 Cl\n",
"nsites": 10,
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"elements": [
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"Na",
"Lu",
"Cl"
],
"chemical_system": "Cl-Cs-Lu-Na",
"density": 3.5483371273301274,
"density_atomic": 0.03158763962407462,
"volume": 316.5795266442912,
"volume_molar": 19.06486471186092,
"formula_full": "Cs2 Na1 Lu1 Cl6",
"formula_reduced": "Cs2NaLuCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.76243414,
"energy_per_atom": -4.376243414,
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"updated_at": "2021-11-28T01:35:16.455000Z",
"spacegroup": 225
},
{
"id": "mp-26323",
"created_at": "2022-09-04T14:41:23.796109Z",
"structure_string": "Li4 Mo4 P8 O28\n1.0\n5.077971 0.000000 0.000000\n0.000000 8.534936 0.000000\n0.000000 2.604756 12.402238\nLi Mo P O\n4 4 8 28\ndirect\n0.740707 0.118090 0.302304 Li\n0.240707 0.381910 0.197696 Li\n0.759293 0.618090 0.802304 Li\n0.259293 0.881910 0.697696 Li\n0.755460 0.237819 0.029681 Mo\n0.255460 0.262181 0.470319 Mo\n0.744540 0.737819 0.529681 Mo\n0.244540 0.762181 0.970319 Mo\n0.761524 0.970917 0.852806 P\n0.238366 0.921187 0.379788 P\n0.261524 0.529083 0.647194 P\n0.261634 0.421187 0.879788 P\n0.238476 0.029083 0.147194 P\n0.761634 0.078813 0.620212 P\n0.738476 0.470917 0.352806 P\n0.738366 0.578813 0.120212 P\n0.046813 0.913086 0.840263 O\n0.569138 0.827793 0.855942 O\n0.643236 0.911836 0.620708 O\n0.939833 0.915381 0.402626 O\n0.953187 0.086914 0.159737 O\n0.430862 0.172207 0.144058 O\n0.356764 0.088164 0.379292 O\n0.060167 0.084619 0.597374 O\n0.709704 0.101230 0.742085 O\n0.712146 0.059482 0.941266 O\n0.614393 0.215284 0.549864 O\n0.856764 0.411836 0.120708 O\n0.930862 0.327793 0.355942 O\n0.453187 0.413086 0.340263 O\n0.114393 0.284716 0.950136 O\n0.439833 0.584619 0.097374 O\n0.212146 0.440518 0.558734 O\n0.209704 0.398770 0.757915 O\n0.790296 0.601230 0.242085 O\n0.787854 0.559482 0.441266 O\n0.560167 0.415381 0.902626 O\n0.885607 0.715284 0.049864 O\n0.546813 0.586914 0.659737 O\n0.069138 0.672207 0.644058 O\n0.143236 0.588164 0.879292 O\n0.385607 0.784716 0.450136 O\n0.287854 0.940518 0.058734 O\n0.290296 0.898770 0.257915 O\n",
"nsites": 44,
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"elements": [
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"density_atomic": 0.08185818858923564,
"volume": 537.5149482086879,
"volume_molar": 7.356796997083701,
"formula_full": "Li4 Mo4 P8 O28",
"formula_reduced": "LiMoP2O7",
"formula_anonymous": "ABC2D7",
"energy": -345.434544,
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"spacegroup": 14
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{
"id": "mp-28485",
"created_at": "2022-09-04T14:41:23.921027Z",
"structure_string": "Sb10 I2 O14\n1.0\n3.473693 -6.016613 0.000000\n3.473693 6.016613 0.000000\n0.000000 0.000000 12.976919\nSb I O\n10 2 14\ndirect\n0.666667 0.333333 0.946361 Sb\n0.666667 0.333333 0.553639 Sb\n0.333333 0.666667 0.053639 Sb\n0.333333 0.666667 0.446361 Sb\n0.639719 0.679046 0.750000 Sb\n0.320954 0.960673 0.750000 Sb\n0.039327 0.360281 0.750000 Sb\n0.360281 0.039327 0.250000 Sb\n0.960673 0.320954 0.250000 Sb\n0.679046 0.639719 0.250000 Sb\n0.000000 0.000000 0.500000 I\n0.000000 0.000000 0.000000 I\n0.550252 0.057425 0.640185 O\n0.942575 0.492827 0.640185 O\n0.507173 0.449748 0.640185 O\n0.449748 0.507173 0.359815 O\n0.507173 0.449748 0.859815 O\n0.550252 0.057425 0.859815 O\n0.942575 0.492827 0.859815 O\n0.057425 0.550252 0.140185 O\n0.492827 0.942575 0.140185 O\n0.492827 0.942575 0.359815 O\n0.057425 0.550252 0.359815 O\n0.449748 0.507173 0.140185 O\n0.666667 0.333333 0.250000 O\n0.333333 0.666667 0.750000 O\n",
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"volume": 542.4317483714241,
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"formula_full": "Sb10 I2 O14",
"formula_reduced": "Sb5IO7",
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"spacegroup": 190
},
{
"id": "mp-759176",
"created_at": "2022-09-04T14:41:23.950783Z",
"structure_string": "Mn6 O2 F12\n1.0\n6.621805 0.221736 -0.111601\n-0.715606 5.901735 0.101376\n2.928922 -2.074611 7.240883\nMn O F\n6 2 12\ndirect\n0.281170 0.354857 0.065686 Mn\n0.146070 0.929536 0.781437 Mn\n0.431723 0.779849 0.351637 Mn\n0.568277 0.220151 0.648363 Mn\n0.853930 0.070464 0.218563 Mn\n0.718830 0.645143 0.934314 Mn\n0.610601 0.900902 0.151284 O\n0.389399 0.099098 0.848716 O\n0.012677 0.769577 0.995158 F\n0.190279 0.652247 0.253785 F\n0.137868 0.167554 0.245355 F\n0.305032 0.659934 0.563846 F\n0.305137 0.094848 0.558636 F\n0.567763 0.457761 0.128003 F\n0.432237 0.542239 0.871997 F\n0.694863 0.905152 0.441364 F\n0.694968 0.340066 0.436154 F\n0.862132 0.832446 0.754645 F\n0.809721 0.347753 0.746215 F\n0.987323 0.230423 0.004842 F\n",
"nsites": 20,
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"elements": [
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],
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"volume": 287.34558969509374,
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"formula_full": "Mn6 O2 F12",
"formula_reduced": "Mn3OF6",
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"energy": -140.06937926,
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"spacegroup": 2
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{
"id": "mp-1185186",
"created_at": "2022-09-04T14:41:23.978670Z",
"structure_string": "Li2 Yb1 Tl1\n1.0\n0.000000 3.531192 3.531192\n3.531192 0.000000 3.531192\n3.531192 3.531192 0.000000\nLi Yb Tl\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Tl\n",
"nsites": 4,
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"Yb",
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],
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"density": 7.378546800566237,
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"volume": 88.06310445408685,
"volume_molar": 13.25821026962735,
"formula_full": "Li2 Yb1 Tl1",
"formula_reduced": "Li2YbTl",
"formula_anonymous": "ABC2",
"energy": -8.64901697,
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{
"id": "mp-757880",
"created_at": "2022-09-04T14:41:23.981124Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n4.955287 0.000000 0.000000\n0.000000 8.221062 0.000000\n0.000000 0.000000 8.904064\nLi Co P O\n4 4 4 16\ndirect\n0.920339 0.055623 0.607499 Li\n0.420339 0.444377 0.107499 Li\n0.920339 0.555623 0.892501 Li\n0.420339 0.944377 0.392501 Li\n0.030274 0.147797 0.026549 Co\n0.530274 0.352203 0.526549 Co\n0.030274 0.647797 0.473451 Co\n0.530274 0.852203 0.973451 Co\n0.563261 0.236293 0.860469 P\n0.063261 0.263707 0.360469 P\n0.563261 0.736293 0.639531 P\n0.063261 0.763707 0.139531 P\n0.673081 0.079407 0.944228 O\n0.185080 0.120491 0.448843 O\n0.252242 0.240341 0.861217 O\n0.667723 0.225312 0.696127 O\n0.167723 0.274688 0.196127 O\n0.752242 0.259659 0.361217 O\n0.685080 0.379509 0.948843 O\n0.173081 0.420593 0.444228 O\n0.673081 0.579407 0.555772 O\n0.185080 0.620491 0.051157 O\n0.252242 0.740341 0.638783 O\n0.667723 0.725312 0.803873 O\n0.167723 0.774688 0.303873 O\n0.752242 0.759659 0.138783 O\n0.685080 0.879509 0.551157 O\n0.173081 0.920593 0.055772 O\n",
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"formula_full": "Li4 Co4 P4 O16",
"formula_reduced": "LiCoPO4",
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"spacegroup": 33
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{
"id": "mp-1111125",
"created_at": "2022-09-04T14:41:23.982790Z",
"structure_string": "K2 Tl1 Sb1 F6\n1.0\n0.000000 4.834297 4.834297\n4.834297 0.000000 4.834297\n4.834297 4.834297 0.000000\nK Tl Sb F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Sb\n0.772909 0.227091 0.227091 F\n0.227091 0.227091 0.772909 F\n0.227091 0.772909 0.772909 F\n0.227091 0.772909 0.227091 F\n0.772909 0.227091 0.772909 F\n0.772909 0.772909 0.227091 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Tl",
"Sb",
"F"
],
"chemical_system": "F-K-Sb-Tl",
"density": 3.8091294350871636,
"density_atomic": 0.04425578205513055,
"volume": 225.95917495125826,
"volume_molar": 13.607579575699432,
"formula_full": "K2 Tl1 Sb1 F6",
"formula_reduced": "K2TlSbF6",
"formula_anonymous": "ABC2D6",
"energy": -46.28259252,
"energy_per_atom": -4.628259252,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.51059252,
"band_gap": 2.6523000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018294,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.438000Z",
"spacegroup": 225
},
{
"id": "mp-1178000",
"created_at": "2022-09-04T14:41:23.997260Z",
"structure_string": "Li8 Ti4 Cr12 O32\n1.0\n5.926438 -5.980026 0.000000\n5.926438 5.980026 0.000000\n0.000000 0.000000 8.383423\nLi Ti Cr O\n8 4 12 32\ndirect\n0.753364 0.501523 0.619784 Li\n0.498477 0.246636 0.880216 Li\n0.004222 0.749843 0.874918 Li\n0.749843 0.004222 0.125082 Li\n0.246636 0.498477 0.119784 Li\n0.501523 0.753364 0.380216 Li\n0.995778 0.250157 0.374918 Li\n0.250157 0.995778 0.625082 Li\n0.876065 0.123935 0.750000 Ti\n0.622692 0.622692 0.000000 Ti\n0.123935 0.876065 0.250000 Ti\n0.377308 0.377308 0.500000 Ti\n0.624570 0.875966 0.749622 Cr\n0.376141 0.623859 0.750000 Cr\n0.124034 0.375430 0.750378 Cr\n0.379022 0.876821 0.001606 Cr\n0.126517 0.126517 0.000000 Cr\n0.876821 0.379022 0.998394 Cr\n0.375430 0.124034 0.249622 Cr\n0.623859 0.376141 0.250000 Cr\n0.875966 0.624570 0.250378 Cr\n0.620978 0.123179 0.501606 Cr\n0.873483 0.873483 0.500000 Cr\n0.123179 0.620978 0.498394 Cr\n0.637761 0.110907 0.742247 O\n0.861190 0.889983 0.743034 O\n0.136696 0.607850 0.737737 O\n0.619793 0.639337 0.762212 O\n0.360663 0.380207 0.737788 O\n0.392150 0.863304 0.762263 O\n0.110017 0.138810 0.756966 O\n0.889093 0.362239 0.757753 O\n0.621515 0.861836 0.981077 O\n0.393486 0.636728 0.990701 O\n0.115352 0.364426 0.980843 O\n0.138689 0.887374 0.015367 O\n0.887374 0.138689 0.984633 O\n0.364426 0.115352 0.019157 O\n0.636728 0.393486 0.009299 O\n0.861836 0.621515 0.018923 O\n0.362239 0.889093 0.242247 O\n0.138810 0.110017 0.243034 O\n0.863304 0.392150 0.237737 O\n0.380207 0.360663 0.262212 O\n0.639337 0.619793 0.237788 O\n0.607850 0.136696 0.262263 O\n0.889983 0.861190 0.256966 O\n0.110907 0.637761 0.257753 O\n0.378485 0.138164 0.481077 O\n0.606514 0.363272 0.490701 O\n0.884648 0.635574 0.480843 O\n0.861311 0.112626 0.515367 O\n0.112626 0.861311 0.484633 O\n0.635574 0.884648 0.519157 O\n0.363272 0.606514 0.509299 O\n0.138164 0.378485 0.518923 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.864569325115025,
"density_atomic": 0.09424098875555219,
"volume": 594.2212697413022,
"volume_molar": 6.39015023030009,
"formula_full": "Li8 Ti4 Cr12 O32",
"formula_reduced": "Li2TiCr3O8",
"formula_anonymous": "AB2C3D8",
"energy": -464.80132892,
"energy_per_atom": -8.300023730714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -418.82932892,
"band_gap": 0.7439,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.000159,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.871000Z",
"spacegroup": 20
}
]
}