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{
"id": "mp-542172",
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"structure_string": "Yb4 Mg4 Ge4\n1.0\n4.433475 0.000000 0.000000\n0.000000 7.477823 0.000000\n0.000000 0.000000 8.330725\nYb Mg Ge\n4 4 4\ndirect\n0.750000 0.979485 0.680082 Yb\n0.250000 0.020515 0.319918 Yb\n0.750000 0.479485 0.819918 Yb\n0.250000 0.520515 0.180082 Yb\n0.750000 0.856231 0.062861 Mg\n0.250000 0.143769 0.937139 Mg\n0.750000 0.356231 0.437139 Mg\n0.250000 0.643769 0.562861 Mg\n0.750000 0.733116 0.384118 Ge\n0.250000 0.266884 0.615882 Ge\n0.750000 0.233116 0.115882 Ge\n0.250000 0.766884 0.884118 Ge\n",
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{
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{
"id": "mp-1022108",
"created_at": "2022-09-04T14:39:21.165146Z",
"structure_string": "Ce2 Mg12 Co2\n1.0\n4.954809 0.000000 0.000000\n0.000000 5.671278 0.000000\n0.000000 0.000000 12.647441\nCe Mg Co\n2 12 2\ndirect\n0.000000 0.500000 0.190265 Ce\n0.000000 0.000000 0.690265 Ce\n0.000000 0.251414 0.439160 Mg\n0.000000 0.748586 0.439160 Mg\n0.500000 0.754778 0.075757 Mg\n0.500000 0.245222 0.075757 Mg\n0.500000 0.000000 0.283356 Mg\n0.500000 0.500000 0.351865 Mg\n0.000000 0.751414 0.939160 Mg\n0.000000 0.248586 0.939160 Mg\n0.500000 0.254778 0.575757 Mg\n0.500000 0.745222 0.575757 Mg\n0.500000 0.500000 0.783356 Mg\n0.500000 0.000000 0.851865 Mg\n0.000000 0.000000 0.144676 Co\n0.000000 0.500000 0.644676 Co\n",
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"volume": 355.3943476861133,
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"formula_full": "Ce2 Mg12 Co2",
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{
"id": "mp-18222",
"created_at": "2022-09-04T14:39:24.365203Z",
"structure_string": "Lu4 Ge6 Rh7\n1.0\n-4.162102 4.162102 4.162102\n4.162102 -4.162102 4.162102\n4.162102 4.162102 -4.162102\nLu Ge Rh\n4 6 7\ndirect\n0.500000 0.500000 0.500000 Lu\n0.000000 0.500000 0.000000 Lu\n0.500000 0.000000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.682127 0.000000 0.682127 Ge\n0.682127 0.682127 0.000000 Ge\n0.317873 0.317873 0.000000 Ge\n0.000000 0.682127 0.682127 Ge\n0.000000 0.317873 0.317873 Ge\n0.317873 0.000000 0.317873 Ge\n0.750000 0.500000 0.250000 Rh\n0.500000 0.250000 0.750000 Rh\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n0.250000 0.500000 0.750000 Rh\n0.500000 0.750000 0.250000 Rh\n0.000000 0.000000 0.000000 Rh\n",
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{
"id": "mp-1218352",
"created_at": "2022-09-04T14:39:20.573781Z",
"structure_string": "Sr3 Nd1 Mn2 O8\n1.0\n2.767016 -6.182937 0.000000\n2.767016 6.182937 0.000000\n0.000000 0.000000 5.545474\nSr Nd Mn O\n3 1 2 8\ndirect\n0.643700 0.356300 0.000000 Sr\n0.357910 0.642090 0.000000 Sr\n0.855879 0.144121 0.500000 Sr\n0.137144 0.862856 0.500000 Nd\n0.499167 0.500833 0.500000 Mn\n0.998558 0.001442 0.000000 Mn\n0.841614 0.158386 0.000000 O\n0.330117 0.669883 0.500000 O\n0.659321 0.340679 0.500000 O\n0.160217 0.839783 0.000000 O\n0.250753 0.242567 0.258698 O\n0.757433 0.749247 0.741302 O\n0.250753 0.242567 0.741302 O\n0.757433 0.749247 0.258698 O\n",
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"density": 5.644372488169913,
"density_atomic": 0.07378241646615817,
"volume": 189.74710602520574,
"volume_molar": 8.162027009188808,
"formula_full": "Sr3 Nd1 Mn2 O8",
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"formula_anonymous": "AB2C3D8",
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"spacegroup": 38
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{
"id": "mp-11538",
"created_at": "2022-09-04T14:39:20.549299Z",
"structure_string": "Tb3 Al3 Ni3\n1.0\n3.534972 -6.122750 0.000000\n3.534972 6.122750 0.000000\n0.000000 0.000000 3.814463\nTb Al Ni\n3 3 3\ndirect\n0.417347 0.000000 0.500000 Tb\n0.000000 0.417347 0.500000 Tb\n0.582653 0.582653 0.500000 Tb\n0.765013 0.000000 0.000000 Al\n0.000000 0.765013 0.000000 Al\n0.234987 0.234987 0.000000 Al\n0.333333 0.666667 0.000000 Ni\n0.666667 0.333333 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n",
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],
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"density": 7.379576001670194,
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"volume": 165.11856568589084,
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"formula_full": "Tb3 Al3 Ni3",
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{
"id": "mp-1199012",
"created_at": "2022-09-04T14:39:21.758569Z",
"structure_string": "Sm4 B16 Ru16\n1.0\n-3.767355 3.767355 7.547783\n3.767355 -3.767355 7.547783\n3.767355 3.767355 -7.547783\nSm B Ru\n4 16 16\ndirect\n0.250000 0.250000 0.000000 Sm\n0.750000 0.750000 0.000000 Sm\n0.500000 0.000000 0.500000 Sm\n0.000000 0.500000 0.500000 Sm\n0.222767 0.914142 0.973220 B\n0.722767 0.749547 0.308625 B\n0.164142 0.972767 0.473220 B\n0.664142 0.190922 0.191375 B\n0.527233 0.335858 0.526780 B\n0.027233 0.500453 0.191375 B\n0.585858 0.277233 0.026780 B\n0.085858 0.059078 0.308625 B\n0.440922 0.414142 0.691375 B\n0.940922 0.249547 0.026780 B\n0.999547 0.472767 0.808625 B\n0.499547 0.690922 0.526780 B\n0.309078 0.835858 0.808625 B\n0.809078 0.000453 0.473220 B\n0.750453 0.777233 0.691375 B\n0.250453 0.559078 0.973220 B\n0.541623 0.072777 0.237935 Ru\n0.041623 0.803688 0.468846 Ru\n0.322777 0.291623 0.737935 Ru\n0.822777 0.084842 0.031154 Ru\n0.208377 0.177223 0.262065 Ru\n0.708377 0.446312 0.031154 Ru\n0.427223 0.958377 0.762065 Ru\n0.927223 0.165158 0.468846 Ru\n0.334842 0.572777 0.531154 Ru\n0.834842 0.303688 0.762065 Ru\n0.053688 0.791623 0.968846 Ru\n0.553688 0.584842 0.262065 Ru\n0.415158 0.677223 0.968846 Ru\n0.915158 0.946312 0.737935 Ru\n0.696312 0.458377 0.531154 Ru\n0.196312 0.665158 0.237935 Ru\n",
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{
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"structure_string": "Cr1 Fe1 As4\n1.0\n2.916436 0.000000 0.000000\n0.000000 5.446795 0.000000\n0.000000 0.005719 6.180737\nCr Fe As\n1 1 4\ndirect\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Fe\n0.500000 0.316400 0.871497 As\n0.500000 0.683600 0.128503 As\n0.000000 0.832417 0.643810 As\n0.000000 0.167583 0.356190 As\n",
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{
"id": "mp-1522436",
"created_at": "2022-09-04T14:39:20.520929Z",
"structure_string": "Ba2 Sr2 Eu2 Bi2 O12\n1.0\n6.107934 0.004109 0.007533\n0.009303 6.225731 -0.010658\n0.017647 -0.007805 8.709119\nBa Sr Eu Bi O\n2 2 2 2 12\ndirect\n0.990546 0.040106 0.249712 Ba\n0.009454 0.959894 0.750288 Ba\n0.511664 0.547345 0.250942 Sr\n0.488336 0.452655 0.749058 Sr\n0.500000 0.000000 0.000000 Eu\n-0.000000 0.500000 0.500000 Eu\n-0.000000 0.500000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.201633 0.221434 0.956065 O\n0.306888 0.714228 0.547004 O\n0.798367 0.778566 0.043935 O\n0.693112 0.285772 0.452996 O\n0.284518 0.696079 0.950989 O\n0.220331 0.204330 0.540656 O\n0.715482 0.303921 0.049011 O\n0.779669 0.795670 0.459344 O\n0.426053 0.963287 0.259305 O\n0.094079 0.485071 0.239883 O\n0.573947 0.036713 0.740695 O\n0.905921 0.514929 0.760117 O\n",
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{
"id": "mp-1026606",
"created_at": "2022-09-04T14:39:24.368207Z",
"structure_string": "Rb1 Mg14 Sb1\n1.0\n6.526091 0.000000 0.000000\n-3.263046 5.651760 -0.000000\n0.000000 -0.000000 10.871537\nRb Mg Sb\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Rb\n0.172957 0.836478 0.125000 Mg\n0.161384 0.830691 0.625000 Mg\n0.663522 0.327043 0.125000 Mg\n0.669309 0.338616 0.625000 Mg\n0.663522 0.836478 0.125000 Mg\n0.669309 0.830691 0.625000 Mg\n0.338613 0.161387 0.386079 Mg\n0.338613 0.161387 0.863921 Mg\n0.338613 0.677227 0.386079 Mg\n0.338613 0.677227 0.863921 Mg\n0.822773 0.161387 0.386079 Mg\n0.822773 0.161387 0.863921 Mg\n0.833333 0.666667 0.369260 Mg\n0.833333 0.666667 0.880740 Mg\n0.166667 0.333333 0.625000 Sb\n",
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{
"id": "mp-669387",
"created_at": "2022-09-04T14:39:24.374191Z",
"structure_string": "Sr4 P12 Rh14\n1.0\n11.205460 0.000000 0.000000\n0.000000 11.205460 0.000000\n0.000000 0.000000 4.146688\nSr P Rh\n4 12 14\ndirect\n0.161462 0.661462 0.751311 Sr\n0.338538 0.161462 0.248689 Sr\n0.661462 0.838538 0.248689 Sr\n0.838538 0.338538 0.751311 Sr\n0.858066 0.110934 0.276466 P\n0.358066 0.389066 0.723534 P\n0.572613 0.072613 0.765374 P\n0.641934 0.610934 0.723534 P\n0.610934 0.358066 0.276466 P\n0.072613 0.427387 0.234626 P\n0.389066 0.641934 0.276466 P\n0.927387 0.572613 0.234626 P\n0.110934 0.141934 0.723534 P\n0.427387 0.927387 0.765374 P\n0.141934 0.889066 0.276466 P\n0.889066 0.858066 0.723534 P\n0.537441 0.276148 0.755619 Rh\n0.037441 0.223852 0.244381 Rh\n0.723852 0.537441 0.244381 Rh\n0.276148 0.462559 0.244381 Rh\n0.347492 0.847492 0.263597 Rh\n0.847492 0.652508 0.736403 Rh\n0.962559 0.776148 0.244381 Rh\n0.223852 0.962559 0.755619 Rh\n0.776148 0.037441 0.755619 Rh\n0.000000 0.000000 0.000000 Rh\n0.152508 0.347492 0.736403 Rh\n0.462559 0.723852 0.755619 Rh\n0.500000 0.500000 0.000000 Rh\n0.652508 0.152508 0.263597 Rh\n",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.45805329,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0054095,
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"updated_at": "2021-11-28T01:34:25.207000Z",
"spacegroup": 113
},
{
"id": "mp-1226309",
"created_at": "2022-09-04T14:39:24.382320Z",
"structure_string": "Cr2 Cu2 S8\n1.0\n5.756665 0.000000 0.000000\n0.000000 5.742932 0.000000\n0.000000 0.014753 5.792807\nCr Cu S\n2 2 8\ndirect\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.598847 0.102121 0.110730 S\n0.098847 0.397879 0.889270 S\n0.384764 0.614680 0.402084 S\n0.884764 0.885320 0.597916 S\n0.401153 0.897879 0.889270 S\n0.901153 0.602121 0.110730 S\n0.615236 0.385320 0.597916 S\n0.115236 0.114680 0.402084 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S",
"density": 4.227881875463446,
"density_atomic": 0.06265959098668733,
"volume": 191.51098516665266,
"volume_molar": 9.610884247998786,
"formula_full": "Cr2 Cu2 S8",
"formula_reduced": "CrCuS4",
"formula_anonymous": "ABC4",
"energy": -68.34396683,
"energy_per_atom": -5.695330569166667,
"energy_above_hull": null,
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"energy_uncorrected": -64.31996683,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 5.001119,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.773000Z",
"spacegroup": 14
}
]
}