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{
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{
"id": "mp-978555",
"created_at": "2022-09-04T14:42:44.013644Z",
"structure_string": "Sm2 Cd1 Ir1\n1.0\n0.000000 3.639781 3.639781\n3.639781 0.000000 3.639781\n3.639781 3.639781 0.000000\nSm Cd Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.750000 Sm\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Ir\n",
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{
"id": "mp-865605",
"created_at": "2022-09-04T14:42:44.022274Z",
"structure_string": "Y2 Br6\n1.0\n5.336561 -9.243194 0.000000\n5.336561 9.243194 0.000000\n0.000000 0.000000 3.752101\nY Br\n2 6\ndirect\n0.333333 0.666667 0.750000 Y\n0.666667 0.333333 0.250000 Y\n0.218320 0.436639 0.250000 Br\n0.563361 0.781680 0.250000 Br\n0.218320 0.781680 0.250000 Br\n0.781680 0.563361 0.750000 Br\n0.436639 0.218320 0.750000 Br\n0.781680 0.218320 0.750000 Br\n",
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},
{
"id": "mp-1095904",
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"structure_string": "Ba2 Hg1 Au1\n1.0\n-6.716582 6.903016 9.508558\n6.716582 -6.903016 9.508558\n6.716582 6.903016 -9.508558\nBa Hg Au\n2 1 1\ndirect\n0.230495 0.000000 0.230495 Ba\n0.769505 0.000000 0.769505 Ba\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Au\n",
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"volume": 1763.4447299163794,
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"formula_full": "Ba2 Hg1 Au1",
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"updated_at": "2021-11-28T01:35:53.271000Z",
"spacegroup": 71
},
{
"id": "mp-570971",
"created_at": "2022-09-04T14:42:43.215935Z",
"structure_string": "Sr6 Ga6 N10\n1.0\n6.000080 0.000000 0.000000\n-0.690217 7.245660 0.000000\n-2.068862 -2.972896 7.977000\nSr Ga N\n6 6 10\ndirect\n0.667550 0.862075 0.873638 Sr\n0.332450 0.137925 0.126362 Sr\n0.183132 0.588355 0.392313 Sr\n0.656874 0.655885 0.202727 Sr\n0.343126 0.344115 0.797273 Sr\n0.816868 0.411645 0.607687 Sr\n0.709781 0.954990 0.568526 Ga\n0.290219 0.045010 0.431474 Ga\n0.091596 0.684134 0.026563 Ga\n0.877827 0.122705 0.284016 Ga\n0.908404 0.315866 0.973437 Ga\n0.122173 0.877295 0.715984 Ga\n0.614091 0.053371 0.382010 N\n0.742941 0.222966 0.109310 N\n0.043797 0.891992 0.221611 N\n0.162255 0.288411 0.474210 N\n0.956203 0.108008 0.778389 N\n0.257059 0.777034 0.890690 N\n0.385909 0.946629 0.617990 N\n0.764699 0.525678 0.904801 N\n0.235301 0.474322 0.095199 N\n0.837745 0.711589 0.525790 N\n",
"nsites": 22,
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"elements": [
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"N"
],
"chemical_system": "Ga-N-Sr",
"density": 5.191033992823795,
"density_atomic": 0.06343779757147228,
"volume": 346.7964028103856,
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"formula_full": "Sr6 Ga6 N10",
"formula_reduced": "Sr3Ga3N5",
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"energy": -128.08036506000002,
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"updated_at": "2021-11-28T01:35:55.827000Z",
"spacegroup": 2
},
{
"id": "mp-568854",
"created_at": "2022-09-04T14:42:44.033145Z",
"structure_string": "Cs6 Re6 Br6 Cl18\n1.0\n7.250885 -7.306777 0.000000\n7.250885 7.306777 0.000000\n0.000000 0.000000 11.097232\nCs Re Br Cl\n6 6 6 18\ndirect\n0.432793 0.796376 0.750000 Cs\n0.004356 0.004356 0.500000 Cs\n0.487753 0.295585 0.750000 Cs\n0.796376 0.432793 0.250000 Cs\n0.004356 0.004356 0.000000 Cs\n0.295585 0.487753 0.250000 Cs\n0.918067 0.634249 0.750000 Re\n0.011797 0.449107 0.638085 Re\n0.011797 0.449107 0.861915 Re\n0.449107 0.011797 0.138085 Re\n0.634249 0.918067 0.250000 Re\n0.449107 0.011797 0.361915 Re\n0.254212 0.111661 0.250000 Br\n0.639688 0.916472 0.482200 Br\n0.916472 0.639688 0.982200 Br\n0.639688 0.916472 0.017800 Br\n0.916472 0.639688 0.517800 Br\n0.111661 0.254212 0.750000 Br\n0.528198 0.222400 0.102666 Cl\n0.822934 0.328688 0.895950 Cl\n0.328688 0.822934 0.395950 Cl\n0.063164 0.339367 0.070103 Cl\n0.339367 0.063164 0.570103 Cl\n0.222400 0.528198 0.602666 Cl\n0.807518 0.863346 0.750000 Cl\n0.222400 0.528198 0.897334 Cl\n0.063164 0.339367 0.429897 Cl\n0.328688 0.822934 0.104050 Cl\n0.863346 0.807519 0.250000 Cl\n0.098045 0.774011 0.750000 Cl\n0.528198 0.222400 0.397334 Cl\n0.699419 0.572044 0.750000 Cl\n0.774011 0.098045 0.250000 Cl\n0.339367 0.063164 0.929897 Cl\n0.572044 0.699419 0.250000 Cl\n0.822934 0.328688 0.604050 Cl\n",
"nsites": 36,
"nelements": 4,
"elements": [
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],
"chemical_system": "Br-Cl-Cs-Re",
"density": 4.282062077975614,
"density_atomic": 0.03061547270084815,
"volume": 1175.8760137975162,
"volume_molar": 19.670252420545403,
"formula_full": "Cs6 Re6 Br6 Cl18",
"formula_reduced": "CsReBrCl3",
"formula_anonymous": "ABCD3",
"energy": -175.77216140999997,
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"spacegroup": 40
},
{
"id": "mp-1185009",
"created_at": "2022-09-04T14:42:44.058592Z",
"structure_string": "K1 Os1 O3\n1.0\n3.931159 0.000000 0.000000\n0.000000 3.931159 0.000000\n0.000000 0.000000 3.931159\nK Os O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Os\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "K-O-Os",
"density": 7.580164649281197,
"density_atomic": 0.08230158047954786,
"volume": 60.75217475613986,
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"formula_full": "K1 Os1 O3",
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"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "mp-1093621",
"created_at": "2022-09-04T14:42:44.077884Z",
"structure_string": "Ca2 P1 Au1\n1.0\n-5.398100 6.143239 8.676373\n5.398100 -6.143239 8.676373\n5.398100 6.143239 -8.676373\nCa P Au\n2 1 1\ndirect\n0.000000 0.230517 0.230517 Ca\n0.000000 0.769483 0.769483 Ca\n0.000000 0.000000 0.000000 P\n0.000000 0.500000 0.500000 Au\n",
"nsites": 4,
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"density": 0.44452795861036415,
"density_atomic": 0.003475549261808229,
"volume": 1150.897224779635,
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"formula_full": "Ca2 P1 Au1",
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"spacegroup": 71
},
{
"id": "mp-1026698",
"created_at": "2022-09-04T14:42:42.375777Z",
"structure_string": "Mg14 Si1 Sb1\n1.0\n6.284741 -0.140753 0.000000\n-3.264266 5.653873 0.000000\n0.000000 0.000000 10.192073\nMg Si Sb\n14 1 1\ndirect\n0.170342 0.335170 0.625000 Mg\n0.171015 0.835507 0.625000 Mg\n0.670023 0.334915 0.125000 Mg\n0.667833 0.333399 0.625000 Mg\n0.670023 0.835107 0.125000 Mg\n0.667833 0.834432 0.625000 Mg\n0.330140 0.169957 0.371280 Mg\n0.330140 0.169957 0.878720 Mg\n0.330140 0.660184 0.371280 Mg\n0.330140 0.660184 0.878720 Mg\n0.837515 0.168758 0.370797 Mg\n0.837515 0.168758 0.879203 Mg\n0.831735 0.665868 0.377134 Mg\n0.831735 0.665868 0.872866 Mg\n0.161313 0.330656 0.125000 Si\n0.162557 0.831278 0.125000 Sb\n",
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"formula_full": "Mg14 Si1 Sb1",
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"updated_at": "2021-11-28T01:35:58.371000Z",
"spacegroup": 38
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{
"id": "mp-690929",
"created_at": "2022-09-04T14:42:41.979190Z",
"structure_string": "Cs8 Mg2 Zr6 P12 O48\n1.0\n10.450381 0.000000 0.000000\n0.000000 10.446330 0.000000\n0.000000 0.021293 10.456586\nCs Mg Zr P O\n8 2 6 12 48\ndirect\n0.065979 0.313806 0.934871 Cs\n0.789724 0.456113 0.284500 Cs\n0.289724 0.543887 0.715500 Cs\n0.565979 0.686194 0.065129 Cs\n0.930223 0.821573 0.570680 Cs\n0.209935 0.963649 0.203414 Cs\n0.709935 0.036351 0.796586 Cs\n0.430223 0.178427 0.429320 Cs\n0.355934 0.894741 0.858866 Mg\n0.855934 0.105259 0.141134 Mg\n0.413897 0.333196 0.085944 Zr\n0.640791 0.389667 0.643742 Zr\n0.140791 0.610333 0.356258 Zr\n0.913897 0.666804 0.914056 Zr\n0.587202 0.840329 0.411732 Zr\n0.087202 0.159671 0.588268 Zr\n0.122689 0.290257 0.271722 P\n0.729745 0.373787 0.960215 P\n0.957606 0.477443 0.625538 P\n0.457606 0.522557 0.374462 P\n0.229745 0.626213 0.039785 P\n0.622689 0.709743 0.728278 P\n0.875236 0.797065 0.228256 P\n0.272679 0.873139 0.546665 P\n0.044991 0.980205 0.879351 P\n0.544991 0.019795 0.120649 P\n0.772679 0.126861 0.453335 P\n0.375236 0.202935 0.771744 P\n0.357644 0.257144 0.909653 O\n0.254462 0.276798 0.200947 O\n0.797376 0.272611 0.038755 O\n0.477410 0.291032 0.704069 O\n0.005624 0.338601 0.642284 O\n0.728819 0.336914 0.815133 O\n0.588299 0.393052 0.005067 O\n0.086968 0.435734 0.272922 O\n0.538414 0.453820 0.478632 O\n0.475751 0.448725 0.247281 O\n0.815409 0.479729 0.584687 O\n0.800312 0.505285 0.973134 O\n0.300312 0.494715 0.026866 O\n0.315409 0.520271 0.415313 O\n0.975751 0.551275 0.752719 O\n0.038414 0.546180 0.521368 O\n0.586968 0.564266 0.727078 O\n0.088299 0.606948 0.994933 O\n0.228819 0.663086 0.184867 O\n0.505624 0.661399 0.357716 O\n0.977410 0.708968 0.295931 O\n0.297376 0.727389 0.961245 O\n0.754462 0.723202 0.799053 O\n0.857644 0.742856 0.090347 O\n0.642520 0.755624 0.587351 O\n0.746787 0.774095 0.302130 O\n0.204488 0.771188 0.459325 O\n0.521563 0.787367 0.796724 O\n0.992969 0.838761 0.857291 O\n0.268983 0.831481 0.685027 O\n0.410672 0.891655 0.492602 O\n0.917744 0.935170 0.232336 O\n0.459024 0.952864 0.023777 O\n0.527016 0.950169 0.255504 O\n0.185797 0.979926 0.915504 O\n0.199316 0.002397 0.523964 O\n0.699316 0.997603 0.476036 O\n0.685797 0.020074 0.084496 O\n0.027016 0.049831 0.744496 O\n0.959024 0.047136 0.976223 O\n0.417744 0.064830 0.767664 O\n0.910672 0.108345 0.507398 O\n0.768983 0.168519 0.314973 O\n0.492969 0.161239 0.142709 O\n0.021563 0.212633 0.203276 O\n0.704488 0.228812 0.540675 O\n0.246787 0.225905 0.697870 O\n0.142520 0.244376 0.412649 O\n",
"nsites": 76,
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],
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"formula_full": "Cs8 Mg2 Zr6 P12 O48",
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{
"id": "mp-976847",
"created_at": "2022-09-04T14:42:45.189123Z",
"structure_string": "Ni3 Sb1\n1.0\n3.725882 0.000000 0.000000\n0.000000 3.725882 0.000000\n0.000000 0.000000 3.725882\nNi Sb\n3 1\ndirect\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Sb\n",
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{
"id": "mp-984725",
"created_at": "2022-09-04T14:42:44.100125Z",
"structure_string": "Ba2 Tl6\n1.0\n3.897468 -6.750613 0.000000\n3.897468 6.750613 0.000000\n0.000000 0.000000 5.268888\nBa Tl\n2 6\ndirect\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.149882 0.299763 0.250000 Tl\n0.700237 0.850118 0.250000 Tl\n0.149882 0.850118 0.250000 Tl\n0.850118 0.700237 0.750000 Tl\n0.299763 0.149882 0.750000 Tl\n0.850118 0.149882 0.750000 Tl\n",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -20.3827449,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014637,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.757000Z",
"spacegroup": 194
},
{
"id": "mp-1182984",
"created_at": "2022-09-04T14:42:45.602128Z",
"structure_string": "Ag8 Te2 P4 O28\n1.0\n18.793978 0.000000 0.000000\n0.000000 5.596478 0.000000\n0.000000 3.742186 5.551821\nAg Te P O\n8 2 4 28\ndirect\n0.321456 0.954843 0.425602 Ag\n0.178544 0.954843 0.925602 Ag\n0.678544 0.045157 0.574398 Ag\n0.821456 0.045157 0.074398 Ag\n0.064814 0.765280 0.614102 Ag\n0.435186 0.765280 0.114102 Ag\n0.935186 0.234720 0.385898 Ag\n0.564814 0.234720 0.885898 Ag\n0.500000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.168481 0.275600 0.406518 P\n0.331519 0.275600 0.906518 P\n0.831519 0.724400 0.593482 P\n0.668481 0.724400 0.093482 P\n0.449060 0.763917 0.806728 O\n0.050940 0.763917 0.306728 O\n0.550940 0.236083 0.193272 O\n0.949060 0.236083 0.693272 O\n0.577427 0.158474 0.610522 O\n0.922573 0.158474 0.110522 O\n0.422573 0.841526 0.389478 O\n0.077427 0.841526 0.889478 O\n0.442574 0.333857 0.405146 O\n0.057426 0.333857 0.905146 O\n0.557426 0.666143 0.594854 O\n0.942574 0.666143 0.094854 O\n0.285424 0.009475 0.972092 O\n0.214576 0.009475 0.472092 O\n0.714576 0.990525 0.027908 O\n0.785424 0.990525 0.527908 O\n0.198545 0.538652 0.177642 O\n0.301455 0.538652 0.677642 O\n0.801455 0.461348 0.822358 O\n0.698545 0.461348 0.322358 O\n0.172606 0.339731 0.606704 O\n0.327394 0.339731 0.106704 O\n0.827394 0.660269 0.393296 O\n0.672606 0.660269 0.893296 O\n0.091175 0.196092 0.376817 O\n0.408825 0.196092 0.876817 O\n0.908825 0.803908 0.623183 O\n0.591175 0.803908 0.123183 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ag",
"Te",
"P",
"O"
],
"chemical_system": "Ag-O-P-Te",
"density": 4.80588041656765,
"density_atomic": 0.07192507444904274,
"volume": 583.9410014063459,
"volume_molar": 8.372797395248506,
"formula_full": "Ag8 Te2 P4 O28",
"formula_reduced": "Ag4Te(PO7)2",
"formula_anonymous": "AB2C4D14",
"energy": -240.93913845,
"energy_per_atom": -5.736646153571429,
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"energy_uncorrected": -221.70313845,
"band_gap": 0.0807,
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"total_magnetization": 0.0004069,
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"updated_at": "2021-11-28T01:35:56.272000Z",
"spacegroup": 14
}
]
}