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{
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"results": [
{
"id": "mp-1376317",
"created_at": "2022-09-04T14:39:10.654857Z",
"structure_string": "Rb6 P6 H8 O24\n1.0\n8.827582 0.000000 0.000000\n-2.959586 9.245255 0.000000\n-0.708601 -5.301732 8.132780\nRb P H O\n6 6 8 24\ndirect\n0.137601 0.060291 0.212333 Rb\n0.593341 0.333382 0.487575 Rb\n0.758168 0.320857 0.981752 Rb\n0.241832 0.679143 0.018248 Rb\n0.406659 0.666618 0.512425 Rb\n0.862399 0.939709 0.787667 Rb\n0.958948 0.607331 0.227974 P\n0.089038 0.303997 0.398241 P\n0.252152 0.222491 0.754226 P\n0.747848 0.777509 0.245774 P\n0.910962 0.696003 0.601759 P\n0.041052 0.392669 0.772026 P\n0.378548 0.035294 0.077353 H\n0.596928 0.065127 0.342860 H\n0.785083 0.124349 0.394436 H\n0.493463 0.087759 0.798742 H\n0.506537 0.912241 0.201258 H\n0.214917 0.875651 0.605564 H\n0.403072 0.934873 0.657140 H\n0.621452 0.964706 0.922647 H\n0.467865 0.007520 0.182732 O\n0.969793 0.196873 0.322259 O\n0.682376 0.093789 0.428668 O\n0.464848 0.439109 0.046910 O\n0.987761 0.430439 0.379870 O\n0.902686 0.598933 0.066362 O\n0.897358 0.269317 0.745599 O\n0.124026 0.193983 0.597373 O\n0.213573 0.076815 0.904114 O\n0.246975 0.390114 0.350871 O\n0.426808 0.269585 0.740558 O\n0.797746 0.619318 0.266211 O\n0.202254 0.380682 0.733789 O\n0.573192 0.730415 0.259442 O\n0.753025 0.609886 0.649129 O\n0.786427 0.923185 0.095886 O\n0.875974 0.806017 0.402627 O\n0.102642 0.730683 0.254401 O\n0.097314 0.401067 0.933638 O\n0.012239 0.569561 0.620130 O\n0.535152 0.560891 0.953090 O\n0.317624 0.906211 0.571332 O\n0.030207 0.803127 0.677741 O\n0.532135 0.992480 0.817268 O\n",
"nsites": 44,
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"elements": [
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],
"chemical_system": "H-O-P-Rb",
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"formula_full": "Rb6 P6 H8 O24",
"formula_reduced": "Rb3P3(HO3)4",
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"energy": -188.6259441,
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"updated_at": "2021-11-28T01:34:30.769000Z",
"spacegroup": 2
},
{
"id": "mp-985540",
"created_at": "2022-09-04T14:39:31.539657Z",
"structure_string": "Ac6 La2\n1.0\n3.958102 -6.855633 0.000000\n3.958102 6.855633 0.000000\n0.000000 0.000000 6.392177\nAc La\n6 2\ndirect\n0.832043 0.167957 0.750000 Ac\n0.335915 0.167957 0.750000 Ac\n0.832043 0.664085 0.750000 Ac\n0.167957 0.832043 0.250000 Ac\n0.664085 0.832043 0.250000 Ac\n0.167957 0.335915 0.250000 Ac\n0.666667 0.333333 0.250000 La\n0.333333 0.666667 0.750000 La\n",
"nsites": 8,
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"elements": [
"Ac",
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],
"chemical_system": "Ac-La",
"density": 7.849275034225276,
"density_atomic": 0.02306092146763882,
"volume": 346.9072131929475,
"volume_molar": 26.11405085634074,
"formula_full": "Ac6 La2",
"formula_reduced": "Ac3La",
"formula_anonymous": "AB3",
"energy": -34.29546389,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:33.108000Z",
"spacegroup": 194
},
{
"id": "mp-1211059",
"created_at": "2022-09-04T14:47:28.361123Z",
"structure_string": "Li2 Sm4 Br10\n1.0\n3.450858 8.136352 0.000000\n-3.450858 8.136352 0.000000\n0.000000 0.489183 7.928577\nLi Sm Br\n2 4 10\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.737255 0.111241 0.073672 Sm\n0.262745 0.888759 0.926328 Sm\n0.888759 0.262745 0.426328 Sm\n0.111241 0.737255 0.573672 Sm\n0.873334 0.126666 0.750000 Br\n0.126666 0.873334 0.250000 Br\n0.736539 0.848227 0.835749 Br\n0.263461 0.151773 0.164251 Br\n0.151773 0.263461 0.664251 Br\n0.848227 0.736539 0.335749 Br\n0.490277 0.689534 0.593483 Br\n0.509723 0.310466 0.406517 Br\n0.310466 0.509723 0.906517 Br\n0.689534 0.490277 0.093483 Br\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Br-Li-Sm",
"density": 5.275062568007183,
"density_atomic": 0.03593667738621301,
"volume": 445.22758261837384,
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"formula_full": "Li2 Sm4 Br10",
"formula_reduced": "LiSm2Br5",
"formula_anonymous": "AB2C5",
"energy": -68.58990509,
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"updated_at": "2021-11-28T01:38:15.877000Z",
"spacegroup": 15
},
{
"id": "mp-1094007",
"created_at": "2022-09-04T14:41:18.227315Z",
"structure_string": "Zn2 Ga4 S8\n1.0\n1.865559 -3.231244 0.000000\n1.865559 3.231244 0.000000\n0.000000 0.000000 24.208677\nZn Ga S\n2 4 8\ndirect\n0.000000 0.000000 0.091760 Zn\n0.000000 0.000000 0.591760 Zn\n0.666667 0.333333 0.247328 Ga\n0.333333 0.666667 0.747328 Ga\n0.333333 0.666667 0.400945 Ga\n0.666667 0.333333 0.900945 Ga\n0.000000 0.000000 0.440270 S\n0.000000 0.000000 0.940270 S\n0.333333 0.666667 0.306900 S\n0.666667 0.333333 0.806900 S\n0.000000 0.000000 0.199100 S\n0.000000 0.000000 0.699100 S\n0.666667 0.333333 0.063199 S\n0.333333 0.666667 0.563199 S\n",
"nsites": 14,
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"elements": [
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"Ga",
"S"
],
"chemical_system": "Ga-S-Zn",
"density": 3.790473704065421,
"density_atomic": 0.04796762781800368,
"volume": 291.8635053857173,
"volume_molar": 12.554593658141485,
"formula_full": "Zn2 Ga4 S8",
"formula_reduced": "Zn(GaS2)2",
"formula_anonymous": "AB2C4",
"energy": -60.01597448,
"energy_per_atom": -4.28685532,
"energy_above_hull": null,
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"band_gap": 0.0459999999999998,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.917000Z",
"spacegroup": 186
},
{
"id": "mp-1112957",
"created_at": "2022-09-04T14:48:29.799416Z",
"structure_string": "Cs2 Hg1 Sb1 F6\n1.0\n0.000000 4.969942 4.969942\n4.969942 0.000000 4.969942\n4.969942 4.969942 0.000000\nCs Hg Sb F\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 Hg\n0.000000 0.000000 0.000000 Sb\n0.790243 0.209757 0.209757 F\n0.209757 0.209757 0.790243 F\n0.209757 0.790243 0.790243 F\n0.209757 0.790243 0.209757 F\n0.790243 0.209757 0.790243 F\n0.790243 0.790243 0.209757 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Hg",
"Sb",
"F"
],
"chemical_system": "Cs-F-Hg-Sb",
"density": 4.748930992806785,
"density_atomic": 0.040730153132663274,
"volume": 245.518350187114,
"volume_molar": 14.78546063989773,
"formula_full": "Cs2 Hg1 Sb1 F6",
"formula_reduced": "Cs2HgSbF6",
"formula_anonymous": "ABC2D6",
"energy": -42.86831853,
"energy_per_atom": -4.286831853000001,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:53.034000Z",
"spacegroup": 225
},
{
"id": "mp-1183095",
"created_at": "2022-09-04T14:40:43.729833Z",
"structure_string": "Ac3 La1\n1.0\n-2.799516 2.799516 5.478356\n2.799516 -2.799516 5.478356\n2.799516 2.799516 -5.478356\nAc La\n3 1\ndirect\n0.750000 0.250000 0.500000 Ac\n0.250000 0.750000 0.500000 Ac\n0.500000 0.500000 0.000000 Ac\n0.000000 0.000000 0.000000 La\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ac-La",
"density": 7.927508775733786,
"density_atomic": 0.023290769722564362,
"volume": 171.74185514894145,
"volume_molar": 25.856340652261405,
"formula_full": "Ac3 La1",
"formula_reduced": "Ac3La",
"formula_anonymous": "AB3",
"energy": -17.14726971,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:10.559000Z",
"spacegroup": 139
},
{
"id": "mp-766409",
"created_at": "2022-09-04T14:44:50.803412Z",
"structure_string": "Li24 Bi8 S24\n1.0\n-11.045906 0.000000 0.000000\n-0.388555 -11.198825 0.000000\n3.960998 4.814959 10.617320\nLi Bi S\n24 8 24\ndirect\n0.909882 0.503101 0.075344 Li\n0.927764 0.662872 0.448288 Li\n0.897159 0.081425 0.500475 Li\n0.841212 0.373574 0.651186 Li\n0.720057 0.548645 0.216470 Li\n0.683479 0.852399 0.408744 Li\n0.659799 0.107982 0.335440 Li\n0.526960 0.737479 0.064031 Li\n0.577345 0.426386 0.377910 Li\n0.488544 0.133650 0.107964 Li\n0.682204 0.456230 0.830358 Li\n0.485122 0.748020 0.460727 Li\n0.514878 0.251980 0.539273 Li\n0.317796 0.543770 0.169642 Li\n0.511456 0.866350 0.892036 Li\n0.422655 0.573614 0.622090 Li\n0.473040 0.262521 0.935969 Li\n0.340201 0.892018 0.664560 Li\n0.316521 0.147601 0.591256 Li\n0.279943 0.451355 0.783530 Li\n0.158788 0.626426 0.348814 Li\n0.102841 0.918575 0.499525 Li\n0.072236 0.337128 0.551712 Li\n0.090118 0.496899 0.924656 Li\n0.843980 0.831166 0.143187 Bi\n0.829725 0.251286 0.202934 Bi\n0.752136 0.696331 0.685776 Bi\n0.720554 0.138279 0.765876 Bi\n0.279446 0.861721 0.234124 Bi\n0.247864 0.303669 0.314224 Bi\n0.170275 0.748714 0.797066 Bi\n0.156020 0.168834 0.856813 Bi\n0.952339 0.474595 0.268353 S\n0.884058 0.850392 0.364144 S\n0.855030 0.252759 0.416991 S\n0.710885 0.610656 0.042330 S\n0.639722 0.957391 0.117307 S\n0.889512 0.342757 0.859815 S\n0.611440 0.336391 0.158185 S\n0.712263 0.657633 0.459219 S\n0.693657 0.085809 0.538810 S\n0.640988 0.476314 0.632069 S\n0.473131 0.733784 0.238506 S\n0.441915 0.175124 0.300966 S\n0.558085 0.824876 0.699034 S\n0.526869 0.266216 0.761494 S\n0.359012 0.523686 0.367931 S\n0.306343 0.914191 0.461190 S\n0.287737 0.342367 0.540781 S\n0.388560 0.663609 0.841815 S\n0.110488 0.657243 0.140185 S\n0.360278 0.042609 0.882693 S\n0.289115 0.389344 0.957670 S\n0.144970 0.747241 0.583009 S\n0.115942 0.149608 0.635856 S\n0.047661 0.525405 0.731647 S\n",
"nsites": 56,
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"elements": [
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],
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"density": 3.2973560489368596,
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"volume": 1313.3748877950409,
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"formula_full": "Li24 Bi8 S24",
"formula_reduced": "Li3BiS3",
"formula_anonymous": "AB3C3",
"energy": -240.06126409,
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"updated_at": "2021-11-28T01:36:39.919000Z",
"spacegroup": 2
},
{
"id": "mp-36125",
"created_at": "2022-09-04T14:47:44.119804Z",
"structure_string": "Li2 Mn1 Br4\n1.0\n-2.760139 2.760139 5.488623\n2.760139 -2.760139 5.488623\n2.760139 2.760139 -5.488623\nLi Mn Br\n2 1 4\ndirect\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Mn\n0.262574 0.262574 0.000000 Br\n0.737426 0.737426 0.000000 Br\n0.000000 0.500000 0.500000 Br\n0.500000 0.000000 0.500000 Br\n",
"nsites": 7,
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"elements": [
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],
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"density": 3.8564110741051203,
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"volume": 167.2573839260045,
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"formula_full": "Li2 Mn1 Br4",
"formula_reduced": "Li2MnBr4",
"formula_anonymous": "AB2C4",
"energy": -30.00651825,
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"updated_at": "2021-11-28T01:38:23.641000Z",
"spacegroup": 139
},
{
"id": "mp-1187834",
"created_at": "2022-09-04T14:47:25.803961Z",
"structure_string": "Tm6 In2\n1.0\n3.414819 -5.914640 0.000000\n3.414819 5.914640 0.000000\n0.000000 0.000000 5.476715\nTm In\n6 2\ndirect\n0.830564 0.169436 0.750000 Tm\n0.338872 0.169436 0.750000 Tm\n0.830564 0.661128 0.750000 Tm\n0.169436 0.830564 0.250000 Tm\n0.661128 0.830564 0.250000 Tm\n0.169436 0.338872 0.250000 Tm\n0.666667 0.333333 0.250000 In\n0.333333 0.666667 0.750000 In\n",
"nsites": 8,
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"elements": [
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"volume": 221.2310814671741,
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"formula_full": "Tm6 In2",
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"spacegroup": 194
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{
"id": "mp-7786",
"created_at": "2022-09-04T14:46:08.347107Z",
"structure_string": "Cs1 Cu3 S2\n1.0\n2.691231 -4.661350 0.000000\n2.691231 4.661350 0.000000\n0.000000 0.000000 6.636221\nCs Cu S\n1 3 2\ndirect\n0.000000 0.000000 0.500000 Cs\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.666667 0.333333 0.770529 S\n0.333333 0.666667 0.229471 S\n",
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{
"id": "mp-1195752",
"created_at": "2022-09-04T14:47:34.646955Z",
"structure_string": "Sr7 Cu44 As23\n1.0\n0.000000 8.389280 8.389280\n8.389280 0.000000 8.389280\n8.389280 8.389280 0.000000\nSr Cu As\n7 44 23\ndirect\n0.756141 0.756141 0.243859 Sr\n0.243859 0.756141 0.243859 Sr\n0.756141 0.243859 0.243859 Sr\n0.243859 0.243859 0.756141 Sr\n0.756141 0.243859 0.756141 Sr\n0.243859 0.756141 0.756141 Sr\n0.000000 0.000000 0.000000 Sr\n0.745561 0.980630 0.528249 Cu\n0.745561 0.745561 0.528249 Cu\n0.980630 0.745561 0.528249 Cu\n0.745561 0.528249 0.980630 Cu\n0.980630 0.528249 0.745560 Cu\n0.745561 0.528249 0.745560 Cu\n0.528249 0.745561 0.745560 Cu\n0.528249 0.980630 0.745560 Cu\n0.528249 0.745561 0.980630 Cu\n0.980630 0.745561 0.745560 Cu\n0.745561 0.745561 0.980630 Cu\n0.745561 0.980630 0.745560 Cu\n0.254440 0.019370 0.471751 Cu\n0.254439 0.254440 0.471751 Cu\n0.019370 0.254440 0.471751 Cu\n0.254440 0.471751 0.019370 Cu\n0.019370 0.471751 0.254439 Cu\n0.254440 0.471751 0.254439 Cu\n0.471751 0.254440 0.254439 Cu\n0.471751 0.019370 0.254439 Cu\n0.471751 0.254440 0.019370 Cu\n0.019370 0.254440 0.254439 Cu\n0.254440 0.254440 0.019370 Cu\n0.254440 0.019370 0.254439 Cu\n0.000000 0.000000 0.364217 Cu\n0.635783 0.000000 0.364217 Cu\n0.000000 0.635783 0.364217 Cu\n0.635783 0.364217 0.000000 Cu\n0.000000 0.364217 0.000000 Cu\n0.000000 0.364217 0.635783 Cu\n0.364217 0.635783 0.000000 Cu\n0.364217 0.000000 0.635783 Cu\n0.364217 0.000000 0.000000 Cu\n0.000000 0.000000 0.635783 Cu\n0.000000 0.635783 0.000000 Cu\n0.635783 0.000000 0.000000 Cu\n0.587970 0.587970 0.236091 Cu\n0.587970 0.236091 0.587970 Cu\n0.236091 0.587970 0.587970 Cu\n0.587970 0.587970 0.587970 Cu\n0.412030 0.412030 0.763909 Cu\n0.412030 0.763909 0.412030 Cu\n0.763909 0.412030 0.412030 Cu\n0.412030 0.412030 0.412030 Cu\n0.500000 0.500000 0.843938 As\n0.156062 0.500000 0.843938 As\n0.500000 0.156062 0.843938 As\n0.156062 0.843938 0.500000 As\n0.500000 0.843938 0.500000 As\n0.500000 0.843938 0.156062 As\n0.843938 0.156062 0.500000 As\n0.843938 0.500000 0.156062 As\n0.843938 0.500000 0.500000 As\n0.500000 0.500000 0.156062 As\n0.500000 0.156062 0.500000 As\n0.156062 0.500000 0.500000 As\n0.889351 0.889351 0.331946 As\n0.889351 0.331946 0.889351 As\n0.331946 0.889351 0.889351 As\n0.889351 0.889351 0.889351 As\n0.110649 0.110649 0.668054 As\n0.110649 0.668054 0.110649 As\n0.668054 0.110649 0.110649 As\n0.110649 0.110649 0.110649 As\n0.750000 0.750000 0.750000 As\n0.250000 0.250000 0.250000 As\n0.500000 0.500000 0.500000 As\n",
"nsites": 74,
"nelements": 3,
"elements": [
"Sr",
"Cu",
"As"
],
"chemical_system": "As-Cu-Sr",
"density": 7.217372751611036,
"density_atomic": 0.06266537677553027,
"volume": 1180.8753702235092,
"volume_molar": 9.609996891220385,
"formula_full": "Sr7 Cu44 As23",
"formula_reduced": "Sr7Cu44As23",
"formula_anonymous": "A7B23C44",
"energy": -317.19996014,
"energy_per_atom": -4.286485947837837,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.19996014,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1045678,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:13.730000Z",
"spacegroup": 225
},
{
"id": "mp-675475",
"created_at": "2022-09-04T14:39:45.270643Z",
"structure_string": "Li2 Mn1 Br4\n1.0\n-2.767214 2.769659 5.473449\n2.767214 -2.769659 5.473449\n2.767214 2.769659 -5.473449\nLi Mn Br\n2 1 4\ndirect\n0.242818 0.748420 0.494398 Li\n0.745979 0.251580 0.494398 Li\n0.507803 0.500000 0.007803 Mn\n0.733089 0.737670 0.995419 Br\n0.257749 0.262330 0.995419 Br\n0.997122 0.500000 0.497122 Br\n0.498693 0.000000 0.498693 Br\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Li",
"Mn",
"Br"
],
"chemical_system": "Br-Li-Mn",
"density": 3.8439568649573403,
"density_atomic": 0.04171650580702112,
"volume": 167.79928866482058,
"volume_molar": 14.435870510963172,
"formula_full": "Li2 Mn1 Br4",
"formula_reduced": "Li2MnBr4",
"formula_anonymous": "AB2C4",
"energy": -30.0053047,
"energy_per_atom": -4.2864721,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.8693047,
"band_gap": 1.4413999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0010905,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.538000Z",
"spacegroup": 44
}
]
}