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{
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"results": [
{
"id": "mp-1221870",
"created_at": "2022-09-04T14:44:57.590887Z",
"structure_string": "Mn8 Fe4 Sb6\n1.0\n3.973737 0.000000 0.000000\n0.000000 3.973737 0.000000\n0.000000 0.000000 18.782318\nMn Fe Sb\n8 4 6\ndirect\n0.000000 0.000000 0.331950 Mn\n0.000000 0.000000 0.668050 Mn\n0.000000 0.500000 0.085809 Mn\n0.000000 0.500000 0.426666 Mn\n0.000000 0.500000 0.762290 Mn\n0.500000 0.000000 0.237710 Mn\n0.500000 0.000000 0.573334 Mn\n0.500000 0.000000 0.914191 Mn\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.331933 Fe\n0.500000 0.500000 0.668067 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.235787 Sb\n0.000000 0.500000 0.571813 Sb\n0.000000 0.500000 0.909848 Sb\n0.500000 0.000000 0.090152 Sb\n0.500000 0.000000 0.428187 Sb\n0.500000 0.000000 0.764213 Sb\n",
"nsites": 18,
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"elements": [
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"Fe",
"Sb"
],
"chemical_system": "Fe-Mn-Sb",
"density": 7.801736893608496,
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"volume": 296.5838028720311,
"volume_molar": 9.92260782239702,
"formula_full": "Mn8 Fe4 Sb6",
"formula_reduced": "Mn4Fe2Sb3",
"formula_anonymous": "A2B3C4",
"energy": -131.652142,
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"updated_at": "2021-11-28T01:36:51.429000Z",
"spacegroup": 115
},
{
"id": "mp-1096810",
"created_at": "2022-09-04T14:44:57.629038Z",
"structure_string": "Al2 Zn1 S4\n1.0\n-2.671891 2.671891 5.214401\n2.671891 -2.671891 5.214401\n2.671891 2.671891 -5.214401\nAl Zn S\n2 1 4\ndirect\n0.500000 0.500000 0.000000 Al\n0.250000 0.750000 0.500000 Al\n0.000000 0.000000 0.000000 Zn\n0.126615 0.128879 0.515436 S\n0.613443 0.611178 0.484564 S\n0.388822 0.873385 0.002265 S\n0.871121 0.386557 0.997735 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Al",
"Zn",
"S"
],
"chemical_system": "Al-S-Zn",
"density": 2.761557600730076,
"density_atomic": 0.04701063831295148,
"volume": 148.9024665736456,
"volume_molar": 12.810165903109837,
"formula_full": "Al2 Zn1 S4",
"formula_reduced": "Al2ZnS4",
"formula_anonymous": "AB2C4",
"energy": -34.37228986,
"energy_per_atom": -4.910327122857143,
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"band_gap": 3.0979,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.709000Z",
"spacegroup": 82
},
{
"id": "mp-1186052",
"created_at": "2022-09-04T14:44:57.630315Z",
"structure_string": "Na3 Mn1\n1.0\n-2.383575 2.383575 5.113191\n2.383575 -2.383575 5.113191\n2.383575 2.383575 -5.113191\nNa Mn\n3 1\ndirect\n0.750000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Mn\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Na",
"Mn"
],
"chemical_system": "Mn-Na",
"density": 1.770665500885589,
"density_atomic": 0.03442312871509133,
"volume": 116.20094248569488,
"volume_molar": 17.494460802337972,
"formula_full": "Na3 Mn1",
"formula_reduced": "Na3Mn",
"formula_anonymous": "AB3",
"energy": -11.04511903,
"energy_per_atom": -2.7612797575,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -11.04511903,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 4.3837669,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.676000Z",
"spacegroup": 139
},
{
"id": "mp-1103709",
"created_at": "2022-09-04T14:44:57.665477Z",
"structure_string": "Rb4 Cd2 I4 Br4\n1.0\n4.303074 -6.098248 0.000000\n4.303074 6.098248 0.000000\n0.000000 0.000000 12.010118\nRb Cd I Br\n4 2 4 4\ndirect\n0.612554 0.612554 0.500000 Rb\n0.612554 0.612554 0.000000 Rb\n0.250159 0.894007 0.250000 Rb\n0.894007 0.250159 0.750000 Rb\n0.847388 0.298901 0.250000 Cd\n0.298901 0.847388 0.750000 Cd\n0.050327 0.473329 0.441468 I\n0.473329 0.050327 0.558532 I\n0.050327 0.473329 0.058532 I\n0.473329 0.050327 0.941468 I\n0.516980 0.362034 0.250000 Br\n0.362034 0.516980 0.750000 Br\n0.771061 0.925049 0.250000 Br\n0.925049 0.771061 0.750000 Br\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Rb",
"Cd",
"I",
"Br"
],
"chemical_system": "Br-Cd-I-Rb",
"density": 3.672214033491801,
"density_atomic": 0.02221093641817206,
"volume": 630.3201151188648,
"volume_molar": 27.113403265037203,
"formula_full": "Rb4 Cd2 I4 Br4",
"formula_reduced": "Rb2Cd(IBr)2",
"formula_anonymous": "AB2C2D2",
"energy": -40.01194395,
"energy_per_atom": -2.8579959964285715,
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"band_gap": 3.1710000000000003,
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"total_magnetization": 0.002826,
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"updated_at": "2021-11-28T01:36:48.674000Z",
"spacegroup": 40
},
{
"id": "mp-18062",
"created_at": "2022-09-04T14:44:58.108294Z",
"structure_string": "Na10 Yb1 Sn12\n1.0\n-5.645925 5.645925 5.645925\n5.645925 -5.645925 5.645925\n5.645925 5.645925 -5.645925\nNa Yb Sn\n10 1 12\ndirect\n0.500000 0.250000 0.750000 Na\n0.750000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 Na\n0.500000 0.750000 0.250000 Na\n0.615219 0.000000 0.000000 Na\n0.384781 0.384781 0.384781 Na\n0.000000 0.615219 0.000000 Na\n0.000000 0.000000 0.615219 Na\n0.750000 0.500000 0.250000 Na\n0.250000 0.500000 0.750000 Na\n0.000000 0.000000 0.000000 Yb\n0.000000 0.187989 0.370413 Sn\n0.812011 0.182424 0.812011 Sn\n0.629587 0.629587 0.817576 Sn\n0.370413 0.187989 0.000000 Sn\n0.187989 0.370413 0.000000 Sn\n0.370413 0.000000 0.187989 Sn\n0.629587 0.817576 0.629587 Sn\n0.817576 0.629587 0.629587 Sn\n0.000000 0.370413 0.187989 Sn\n0.812011 0.812011 0.182424 Sn\n0.182424 0.812011 0.812011 Sn\n0.187989 0.000000 0.370413 Sn\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Na",
"Yb",
"Sn"
],
"chemical_system": "Na-Sn-Yb",
"density": 4.215325575077925,
"density_atomic": 0.03194938704387586,
"volume": 719.8886153407034,
"volume_molar": 18.84900249175309,
"formula_full": "Na10 Yb1 Sn12",
"formula_reduced": "Na10YbSn12",
"formula_anonymous": "AB10C12",
"energy": -69.01834778,
"energy_per_atom": -3.0007977295652175,
"energy_above_hull": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -69.01834778,
"band_gap": 0.6806000000000001,
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"total_magnetization": 0.0017072,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.082000Z",
"spacegroup": 217
},
{
"id": "mp-554531",
"created_at": "2022-09-04T14:44:58.110030Z",
"structure_string": "Li22 La24 Fe6 O56\n1.0\n13.304439 0.000000 0.000000\n0.000000 13.304439 0.000000\n0.000000 0.000000 7.531974\nLi La Fe O\n22 24 6 56\ndirect\n0.379049 0.120951 0.500000 Li\n0.097858 0.597858 0.157204 Li\n0.902142 0.402142 0.842796 Li\n0.576710 0.076710 0.349776 Li\n0.076710 0.423290 0.650224 Li\n0.620951 0.879049 0.500000 Li\n0.597858 0.902142 0.842796 Li\n0.923290 0.576710 0.349776 Li\n0.000000 0.000000 0.500000 Li\n0.923290 0.576710 0.650224 Li\n0.402142 0.097858 0.157204 Li\n0.576710 0.076710 0.650224 Li\n0.097858 0.597858 0.842796 Li\n0.500000 0.500000 0.500000 Li\n0.423290 0.923290 0.650224 Li\n0.402142 0.097858 0.842796 Li\n0.597858 0.902142 0.157204 Li\n0.076710 0.423290 0.349776 Li\n0.902142 0.402142 0.157204 Li\n0.120951 0.620951 0.500000 Li\n0.423290 0.923290 0.349776 Li\n0.879049 0.379049 0.500000 Li\n0.199685 0.009160 0.259684 La\n0.509160 0.699685 0.259684 La\n0.778204 0.721796 0.500000 La\n0.009160 0.800315 0.740316 La\n0.199685 0.009160 0.740316 La\n0.990840 0.199685 0.740316 La\n0.300315 0.509160 0.259684 La\n0.490840 0.300315 0.259684 La\n0.800315 0.990840 0.740316 La\n0.740659 0.759341 0.000000 La\n0.759341 0.259341 0.000000 La\n0.259341 0.240659 0.000000 La\n0.699685 0.490840 0.740316 La\n0.278204 0.778204 0.500000 La\n0.990840 0.199685 0.259684 La\n0.721796 0.221796 0.500000 La\n0.699685 0.490840 0.259684 La\n0.509160 0.699685 0.740316 La\n0.240659 0.740659 0.000000 La\n0.490840 0.300315 0.740316 La\n0.221796 0.278204 0.500000 La\n0.300315 0.509160 0.740316 La\n0.800315 0.990840 0.259684 La\n0.009160 0.800315 0.259684 La\n0.414179 0.914179 0.000000 Fe\n0.914179 0.585821 0.000000 Fe\n0.085821 0.414179 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.585821 0.085821 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.108159 0.120618 0.000000 O\n0.622106 0.620751 0.500000 O\n0.683451 0.816549 0.712320 O\n0.516529 0.181084 0.500000 O\n0.000000 0.000000 0.747672 O\n0.016529 0.318916 0.500000 O\n0.683451 0.816549 0.287680 O\n0.689937 0.970583 0.000000 O\n0.029417 0.689937 0.000000 O\n0.620618 0.608159 0.000000 O\n0.500000 0.000000 0.187332 O\n0.158899 0.341101 0.802857 O\n0.000000 0.500000 0.187332 O\n0.608159 0.379382 0.000000 O\n0.620751 0.377894 0.500000 O\n0.841101 0.658899 0.197143 O\n0.470583 0.189937 0.000000 O\n0.391841 0.620618 0.000000 O\n0.483471 0.818916 0.500000 O\n0.318916 0.983471 0.500000 O\n0.122106 0.879249 0.500000 O\n0.181084 0.483471 0.500000 O\n0.658899 0.158899 0.802857 O\n0.341101 0.841101 0.197143 O\n0.316549 0.183451 0.287680 O\n0.183451 0.683451 0.712320 O\n0.316549 0.183451 0.712320 O\n0.816549 0.316549 0.287680 O\n0.970583 0.310063 0.000000 O\n0.816549 0.316549 0.712320 O\n0.877894 0.120751 0.500000 O\n0.983471 0.681084 0.500000 O\n0.658899 0.158899 0.197143 O\n0.500000 0.500000 0.747672 O\n0.379382 0.391841 0.000000 O\n0.000000 0.000000 0.252328 O\n0.189937 0.529417 0.000000 O\n0.681084 0.016529 0.500000 O\n0.891841 0.879382 0.000000 O\n0.120751 0.122106 0.500000 O\n0.341101 0.841101 0.802857 O\n0.000000 0.500000 0.812668 O\n0.310063 0.029417 0.000000 O\n0.377894 0.379249 0.500000 O\n0.500000 0.500000 0.252328 O\n0.158899 0.341101 0.197143 O\n0.879249 0.877894 0.500000 O\n0.841101 0.658899 0.802857 O\n0.529417 0.810063 0.000000 O\n0.818916 0.516529 0.500000 O\n0.120618 0.891841 0.000000 O\n0.379249 0.622106 0.500000 O\n0.879382 0.108159 0.000000 O\n0.183451 0.683451 0.287680 O\n0.810063 0.470583 0.000000 O\n0.500000 0.000000 0.812668 O\n",
"nsites": 108,
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"elements": [
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"La",
"Fe",
"O"
],
"chemical_system": "Fe-La-Li-O",
"density": 5.875654757611778,
"density_atomic": 0.08100686218148233,
"volume": 1333.220385182234,
"volume_molar": 7.434111873767435,
"formula_full": "Li22 La24 Fe6 O56",
"formula_reduced": "Li11La12Fe3O28",
"formula_anonymous": "A3B11C12D28",
"energy": -803.7199680800001,
"energy_per_atom": -7.441851556296297,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:45.868000Z",
"spacegroup": 127
},
{
"id": "mp-29025",
"created_at": "2022-09-04T14:44:58.112560Z",
"structure_string": "Li5 Br2 N1\n1.0\n-1.958239 3.044730 5.921875\n1.958239 -3.044730 5.921875\n1.958239 3.044730 -5.921875\nLi Br N\n5 2 1\ndirect\n0.903113 0.120194 0.782919 Li\n0.096887 0.879806 0.217081 Li\n0.662725 0.879806 0.782919 Li\n0.000000 0.500000 0.500000 Li\n0.337275 0.120194 0.217081 Li\n0.326342 0.326342 0.000000 Br\n0.673658 0.673658 0.000000 Br\n0.000000 0.000000 0.000000 N\n",
"nsites": 8,
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"elements": [
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"Br",
"N"
],
"chemical_system": "Br-Li-N",
"density": 2.451672634665652,
"density_atomic": 0.05664430826823114,
"volume": 141.23219515925814,
"volume_molar": 10.63150198866054,
"formula_full": "Li5 Br2 N1",
"formula_reduced": "Li5Br2N",
"formula_anonymous": "AB2C5",
"energy": -30.44047784,
"energy_per_atom": -3.80505973,
"energy_above_hull": null,
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"energy_uncorrected": -29.01147784,
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"updated_at": "2021-11-28T01:36:53.710000Z",
"spacegroup": 71
},
{
"id": "mp-1099605",
"created_at": "2022-09-04T14:44:58.121260Z",
"structure_string": "Sr4 Ca4 Fe2 Co6 O24\n1.0\n7.821434 0.000000 0.000000\n0.000000 7.590935 0.000000\n0.000000 0.000506 7.680095\nSr Ca Fe Co O\n4 4 2 6 24\ndirect\n0.500000 0.251003 0.253450 Sr\n0.000000 0.250358 0.253719 Sr\n0.000000 0.250468 0.746682 Sr\n0.500000 0.748562 0.746645 Sr\n0.500000 0.755217 0.259540 Ca\n0.000000 0.753467 0.259452 Ca\n0.500000 0.245895 0.740427 Ca\n0.000000 0.753532 0.739216 Ca\n0.249804 0.997813 0.999926 Fe\n0.750196 0.997813 0.999926 Fe\n0.249976 0.500512 0.999961 Co\n0.750024 0.500512 0.999961 Co\n0.250114 0.998768 0.500154 Co\n0.749886 0.998768 0.500154 Co\n0.249866 0.501699 0.499891 Co\n0.750134 0.501699 0.499891 Co\n0.249899 0.993382 0.247332 O\n0.750101 0.993382 0.247332 O\n0.249759 0.503979 0.265272 O\n0.750241 0.503979 0.265272 O\n0.249680 0.998204 0.752722 O\n0.750320 0.998204 0.752722 O\n0.249387 0.500409 0.734816 O\n0.750613 0.500409 0.734816 O\n0.251196 0.262948 0.998360 O\n0.748804 0.262948 0.998360 O\n0.249189 0.736991 0.001210 O\n0.750811 0.736991 0.001210 O\n0.248756 0.237170 0.501461 O\n0.751244 0.237170 0.501461 O\n0.252739 0.761888 0.498707 O\n0.747261 0.761888 0.498707 O\n0.500000 0.997463 0.000605 O\n0.000000 0.994393 0.000303 O\n0.500000 0.501882 0.000462 O\n0.000000 0.503538 0.000130 O\n0.500000 0.000405 0.499234 O\n0.000000 0.988879 0.499719 O\n0.500000 0.496621 0.500877 O\n0.000000 0.520791 0.499915 O\n",
"nsites": 40,
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"elements": [
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"Ca",
"Fe",
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"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.952917311687273,
"density_atomic": 0.08772264977528767,
"volume": 455.98257807379173,
"volume_molar": 6.864978173170159,
"formula_full": "Sr4 Ca4 Fe2 Co6 O24",
"formula_reduced": "Sr2Ca2Fe(CoO4)3",
"formula_anonymous": "AB2C2D3E12",
"energy": -273.87274366,
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"updated_at": "2021-11-28T01:36:50.215000Z",
"spacegroup": 6
},
{
"id": "mp-768784",
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{
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{
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{
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}