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"results": [
{
"id": "mp-1218522",
"created_at": "2022-09-04T14:46:28.411126Z",
"structure_string": "Sr3 Ca1 Sn4 O12\n1.0\n8.143654 0.000000 0.000000\n0.000000 5.747710 0.000000\n0.000000 0.004979 5.802735\nSr Ca Sn O\n3 1 4 12\ndirect\n0.000000 0.005466 0.967307 Sr\n0.500000 0.507851 0.530620 Sr\n0.500000 0.990767 0.037006 Sr\n0.000000 0.489450 0.453334 Ca\n0.247700 0.500363 0.998520 Sn\n0.752745 0.999075 0.500357 Sn\n0.752300 0.500363 0.998520 Sn\n0.247255 0.999075 0.500357 Sn\n0.206275 0.215258 0.216237 O\n0.800171 0.295216 0.705552 O\n0.710406 0.792098 0.790253 O\n0.291118 0.712909 0.285530 O\n0.289594 0.792098 0.790253 O\n0.708882 0.712909 0.285530 O\n0.793725 0.215258 0.216237 O\n0.199829 0.295216 0.705552 O\n0.000000 0.576620 0.037661 O\n0.000000 0.901716 0.518654 O\n0.500000 0.422270 0.978115 O\n0.500000 0.076021 0.484406 O\n",
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"volume": 271.6107150213629,
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"formula_full": "Sr3 Ca1 Sn4 O12",
"formula_reduced": "Sr3Ca(SnO3)4",
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"spacegroup": 6
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{
"id": "mp-1111673",
"created_at": "2022-09-04T14:46:28.416562Z",
"structure_string": "K2 Li1 Gd1 Cl6\n1.0\n0.000000 5.224031 5.224031\n5.224031 0.000000 5.224031\n5.224031 5.224031 0.000000\nK Li Gd Cl\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 Li\n0.000000 0.000000 0.000000 Gd\n0.745789 0.254211 0.254211 Cl\n0.254211 0.254211 0.745789 Cl\n0.254211 0.745789 0.745789 Cl\n0.254211 0.745789 0.254211 Cl\n0.745789 0.254211 0.745789 Cl\n0.745789 0.745789 0.254211 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Li",
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],
"chemical_system": "Cl-Gd-K-Li",
"density": 2.650416002154653,
"density_atomic": 0.03507137298035362,
"volume": 285.13283485085765,
"volume_molar": 17.171100667696983,
"formula_full": "K2 Li1 Gd1 Cl6",
"formula_reduced": "K2LiGdCl6",
"formula_anonymous": "ABC2D6",
"energy": -53.55226539,
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"updated_at": "2021-11-28T01:37:40.128000Z",
"spacegroup": 225
},
{
"id": "mp-25390",
"created_at": "2022-09-04T14:46:28.544660Z",
"structure_string": "Li4 Co2 P2 O8 F2\n1.0\n5.338332 0.000000 0.000000\n-0.383620 5.343849 0.000000\n-2.354543 -2.553045 6.633727\nLi Co P O F\n4 2 2 8 2\ndirect\n0.164911 0.546618 0.121076 Li\n0.522513 0.150754 0.860811 Li\n0.484722 0.958102 0.478055 Li\n0.772948 0.454171 0.708658 Li\n0.009741 0.000789 0.019924 Co\n0.988901 0.996610 0.504618 Co\n0.663576 0.374363 0.260497 P\n0.339824 0.629291 0.766950 P\n0.272750 0.791756 0.624459 O\n0.722372 0.241237 0.422546 O\n0.322659 0.323839 0.657580 O\n0.140260 0.659084 0.882753 O\n0.865187 0.329800 0.147095 O\n0.377329 0.253115 0.094562 O\n0.672241 0.677189 0.363809 O\n0.637678 0.738052 0.906515 O\n0.825440 0.109194 0.748302 F\n0.144830 0.897669 0.273199 F\n",
"nsites": 18,
"nelements": 5,
"elements": [
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"P",
"O",
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],
"chemical_system": "Co-F-Li-O-P",
"density": 3.2779599627600122,
"density_atomic": 0.09511634479758446,
"volume": 189.2419230186516,
"volume_molar": 6.331341656174467,
"formula_full": "Li4 Co2 P2 O8 F2",
"formula_reduced": "Li2CoPO4F",
"formula_anonymous": "ABCD2E4",
"energy": -121.50339186,
"energy_per_atom": -6.750188436666666,
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"updated_at": "2021-11-28T01:37:43.370000Z",
"spacegroup": 1
},
{
"id": "mp-1040784",
"created_at": "2022-09-04T14:46:28.359727Z",
"structure_string": "Ca2 Mo4 O8\n1.0\n5.794065 -3.292774 0.000000\n5.794065 3.292774 0.000000\n3.922777 0.000000 5.387520\nCa Mo O\n2 4 8\ndirect\n0.997845 0.997845 0.997845 Ca\n0.371459 0.371459 0.371459 Ca\n0.778590 0.778590 0.778590 Mo\n0.375039 0.375039 0.877565 Mo\n0.375039 0.877565 0.375039 Mo\n0.877565 0.375039 0.375039 Mo\n0.148122 0.623417 0.623417 O\n0.623417 0.148122 0.623417 O\n0.623417 0.623417 0.148122 O\n0.606431 0.606431 0.606431 O\n0.139208 0.139208 0.139208 O\n0.125540 0.125540 0.582791 O\n0.125540 0.582791 0.125540 O\n0.582791 0.125540 0.125540 O\n",
"nsites": 14,
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"elements": [
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"Mo",
"O"
],
"chemical_system": "Ca-Mo-O",
"density": 4.781250272201882,
"density_atomic": 0.06810262590252354,
"volume": 205.57210260935372,
"volume_molar": 8.842743844590652,
"formula_full": "Ca2 Mo4 O8",
"formula_reduced": "Ca(MoO2)2",
"formula_anonymous": "AB2C4",
"energy": -117.30268234,
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"band_gap": 1.6191999999999998,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.503000Z",
"spacegroup": 160
},
{
"id": "mp-27634",
"created_at": "2022-09-04T14:46:28.363685Z",
"structure_string": "Ti4 Br16\n1.0\n7.441784 0.000000 0.000000\n0.000000 11.216549 0.000000\n0.000000 2.218118 10.998326\nTi Br\n4 16\ndirect\n0.422022 0.632272 0.250047 Ti\n0.922022 0.867728 0.749953 Ti\n0.577978 0.367728 0.749953 Ti\n0.077978 0.132272 0.250047 Ti\n0.420744 0.793690 0.082579 Br\n0.920744 0.706310 0.917421 Br\n0.579256 0.206310 0.917421 Br\n0.079256 0.293690 0.082579 Br\n0.126359 0.578647 0.307775 Br\n0.626359 0.921353 0.692225 Br\n0.873641 0.421353 0.692225 Br\n0.373641 0.078647 0.307775 Br\n0.572746 0.691694 0.411664 Br\n0.072746 0.808306 0.588336 Br\n0.427254 0.308306 0.588336 Br\n0.927254 0.191694 0.411664 Br\n0.569196 0.465774 0.197855 Br\n0.069196 0.034226 0.802145 Br\n0.430804 0.534226 0.802145 Br\n0.930804 0.965774 0.197855 Br\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Ti",
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],
"chemical_system": "Br-Ti",
"density": 2.6587863181411326,
"density_atomic": 0.021785477782837983,
"volume": 918.0427530377812,
"volume_molar": 27.642913412457176,
"formula_full": "Ti4 Br16",
"formula_reduced": "TiBr4",
"formula_anonymous": "AB4",
"energy": -90.93718445,
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"energy_above_hull": null,
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"energy_uncorrected": -82.39318445,
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"total_magnetization": 7e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:38.615000Z",
"spacegroup": 14
},
{
"id": "mp-753179",
"created_at": "2022-09-04T14:46:28.374740Z",
"structure_string": "Li4 Cu2 P2 O8\n1.0\n4.905346 0.000000 0.000000\n0.000000 5.337482 0.000000\n0.000000 0.265253 6.873208\nLi Cu P O\n4 2 2 8\ndirect\n0.964059 0.086732 0.176297 Li\n0.493001 0.200611 0.488337 Li\n0.993001 0.799389 0.511663 Li\n0.464059 0.913268 0.823703 Li\n0.533706 0.336092 0.000126 Cu\n0.033706 0.663908 0.999874 Cu\n0.994757 0.272532 0.737078 P\n0.494757 0.727468 0.262922 P\n0.136264 0.141767 0.918118 O\n0.103892 0.156792 0.550578 O\n0.676851 0.228224 0.749027 O\n0.051433 0.562817 0.734182 O\n0.551433 0.437183 0.265818 O\n0.176851 0.771776 0.250973 O\n0.603892 0.843208 0.449422 O\n0.636264 0.858233 0.081882 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.1816264701758845,
"density_atomic": 0.08891078126269389,
"volume": 179.9556788588635,
"volume_molar": 6.773240179058951,
"formula_full": "Li4 Cu2 P2 O8",
"formula_reduced": "Li2CuPO4",
"formula_anonymous": "ABC2D4",
"energy": -102.26909534,
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"band_gap": 1.9750000000000003,
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"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.308000Z",
"spacegroup": 4
},
{
"id": "mp-1080087",
"created_at": "2022-09-04T14:46:28.380124Z",
"structure_string": "Cs2 Yb2 S4\n1.0\n2.123238 -3.677557 0.000000\n2.123238 3.677557 0.000000\n0.000000 0.000000 15.719027\nCs Yb S\n2 2 4\ndirect\n0.333333 0.666667 0.250000 Cs\n0.666667 0.333333 0.750000 Cs\n0.000000 0.000000 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.333333 0.666667 0.909685 S\n0.666667 0.333333 0.090315 S\n0.666667 0.333333 0.409685 S\n0.333333 0.666667 0.590315 S\n",
"nsites": 8,
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"elements": [
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],
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"density": 5.006746750989193,
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"volume": 245.47866150736948,
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"formula_full": "Cs2 Yb2 S4",
"formula_reduced": "CsYbS2",
"formula_anonymous": "ABC2",
"energy": -33.51583713,
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"updated_at": "2021-11-28T01:37:38.650000Z",
"spacegroup": 194
},
{
"id": "mp-1186228",
"created_at": "2022-09-04T14:46:28.381049Z",
"structure_string": "Nb1 Si1 Ru2\n1.0\n0.000000 3.072898 3.072898\n3.072898 0.000000 3.072898\n3.072898 3.072898 0.000000\nNb Si Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 4,
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"elements": [
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],
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"volume": 58.03292090847883,
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"formula_full": "Nb1 Si1 Ru2",
"formula_reduced": "NbSiRu2",
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"updated_at": "2021-11-28T01:37:40.043000Z",
"spacegroup": 225
},
{
"id": "mp-553994",
"created_at": "2022-09-04T14:46:28.385497Z",
"structure_string": "Ni6 Bi4 S4\n1.0\n4.087561 5.502783 0.000000\n-4.087561 5.502783 0.000000\n0.000000 5.352388 5.748343\nNi Bi S\n6 4 4\ndirect\n0.745213 0.745213 0.269644 Ni\n0.500000 0.000000 0.000000 Ni\n0.745187 0.254813 0.000000 Ni\n0.254813 0.745187 0.000000 Ni\n0.254787 0.254787 0.730356 Ni\n0.000000 0.500000 0.000000 Ni\n0.012023 0.012023 0.240035 Bi\n0.987977 0.987977 0.759965 Bi\n0.501579 0.501579 0.247915 Bi\n0.498421 0.498421 0.752085 Bi\n0.466702 0.998500 0.292477 S\n0.998500 0.466702 0.292477 S\n0.533298 0.001500 0.707523 S\n0.001500 0.533298 0.707523 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 8.452759881694854,
"density_atomic": 0.054138813294640785,
"volume": 258.59451192266647,
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"formula_full": "Ni6 Bi4 S4",
"formula_reduced": "Ni3(BiS)2",
"formula_anonymous": "A2B2C3",
"energy": -72.9565169,
"energy_per_atom": -5.211179778571428,
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"updated_at": "2021-11-28T01:37:42.415000Z",
"spacegroup": 12
},
{
"id": "mp-1235216",
"created_at": "2022-09-04T14:46:28.387735Z",
"structure_string": "Li1 P4 Br12 O4\n1.0\n6.245338 -0.200571 0.000334\n-0.319880 10.744096 0.005798\n0.000094 0.005811 11.207146\nLi P Br O\n1 4 12 4\ndirect\n0.633041 0.795039 0.245137 Li\n0.387545 0.312027 0.244749 P\n0.610443 0.682591 0.745240 P\n0.902507 0.183918 0.745172 P\n0.092893 0.824842 0.245544 P\n0.821671 0.657501 0.590386 Br\n0.889084 0.007709 0.246484 Br\n0.331244 0.790125 0.410427 Br\n0.692243 0.153188 0.901342 Br\n0.189490 0.349320 0.401465 Br\n0.822476 0.657773 0.899817 Br\n0.385991 0.517449 0.745537 Br\n0.691840 0.150117 0.589595 Br\n0.110931 0.026848 0.747009 Br\n0.189785 0.352648 0.088677 Br\n0.331716 0.793191 0.080228 Br\n0.641796 0.463601 0.245974 Br\n0.507199 0.802320 0.745243 O\n0.019125 0.307708 0.743823 O\n0.469206 0.186149 0.243564 O\n0.915188 0.723436 0.244734 O\n",
"nsites": 21,
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"elements": [
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],
"chemical_system": "Br-Li-O-P",
"density": 2.5499390457387427,
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"volume": 751.2859768647774,
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"formula_full": "Li1 P4 Br12 O4",
"formula_reduced": "LiP4(Br3O)4",
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"energy": -89.77815722,
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"spacegroup": 6
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{
"id": "mp-8016",
"created_at": "2022-09-04T14:46:28.389061Z",
"structure_string": "Al2 Cu2 Se4\n1.0\n-2.821338 2.821338 5.571397\n2.821338 -2.821338 5.571397\n2.821338 2.821338 -5.571397\nAl Cu Se\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Al\n0.250000 0.750000 0.500000 Al\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 Cu\n0.126837 0.125000 0.501837 Se\n0.875000 0.376837 0.001837 Se\n0.375000 0.873163 0.998163 Se\n0.623163 0.625000 0.498163 Se\n",
"nsites": 8,
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"formula_full": "Al2 Cu2 Se4",
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{
"id": "mp-17869",
"created_at": "2022-09-04T14:46:28.392054Z",
"structure_string": "Na4 Cu4 F12\n1.0\n5.459977 0.000000 0.000000\n0.363563 5.622055 0.000000\n0.334368 0.077432 8.008423\nNa Cu F\n4 4 12\ndirect\n0.491713 0.445426 0.239843 Na\n0.508287 0.554574 0.760157 Na\n0.026036 0.940334 0.258096 Na\n0.973964 0.059666 0.741904 Na\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.106209 0.457862 0.771920 F\n0.893791 0.542138 0.228080 F\n0.390684 0.958092 0.727138 F\n0.609316 0.041908 0.272862 F\n0.196549 0.198654 0.452802 F\n0.803451 0.801346 0.547198 F\n0.723262 0.322532 0.562537 F\n0.276738 0.677468 0.437463 F\n0.320544 0.726434 0.053673 F\n0.679456 0.273566 0.946327 F\n0.794265 0.792066 0.936902 F\n0.205735 0.207934 0.063098 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"Cu",
"F"
],
"chemical_system": "Cu-F-Na",
"density": 3.8781252224231384,
"density_atomic": 0.08135740508651824,
"volume": 245.82888280091183,
"volume_molar": 7.4020806755031705,
"formula_full": "Na4 Cu4 F12",
"formula_reduced": "NaCuF3",
"formula_anonymous": "ABC3",
"energy": -90.80928509,
"energy_per_atom": -4.5404642545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.26528509,
"band_gap": 0.0808999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0055142,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.686000Z",
"spacegroup": 2
}
]
}