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{
"id": "mp-1205613",
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"structure_string": "Rb3 Sm1 F6\n1.0\n-3.694584 3.694584 4.841270\n3.694584 -3.694584 4.841270\n3.694584 3.694584 -4.841270\nRb Sm F\n3 1 6\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Sm\n0.000000 0.304968 0.304968 F\n0.000000 0.695032 0.695032 F\n0.304968 0.000000 0.304968 F\n0.695032 0.000000 0.695032 F\n0.234589 0.234589 0.000000 F\n0.765411 0.765411 0.000000 F\n",
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{
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"structure_string": "Cd2 As4\n1.0\n-4.078293 4.078293 2.383873\n4.078293 -4.078293 2.383873\n4.078293 4.078293 -2.383873\nCd As\n2 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.250000 0.750000 0.500000 Cd\n0.563058 0.375000 0.688058 As\n0.625000 0.436942 0.311942 As\n0.686942 0.875000 0.311942 As\n0.125000 0.313058 0.688058 As\n",
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"spacegroup": 98
},
{
"id": "mp-32578",
"created_at": "2022-09-04T14:40:38.903942Z",
"structure_string": "Ce16 Se24\n1.0\n-4.452073 4.452073 13.335351\n4.452073 -4.452073 13.335351\n4.452073 4.452073 -13.335351\nCe Se\n16 24\ndirect\n0.076731 0.965657 0.622141 Ce\n0.666481 0.666481 0.000000 Ce\n0.375000 0.004663 0.129663 Ce\n0.083519 0.583519 0.500000 Ce\n0.673269 0.795409 0.388926 Ce\n0.875000 0.245337 0.870337 Ce\n0.406483 0.284343 0.611074 Ce\n0.715657 0.326731 0.122141 Ce\n0.995337 0.125000 0.370337 Ce\n0.416481 0.916481 0.500000 Ce\n0.754663 0.625000 0.629663 Ce\n0.204591 0.593517 0.877859 Ce\n0.333519 0.333519 0.000000 Ce\n0.034343 0.656483 0.111074 Ce\n0.343517 0.454591 0.377859 Ce\n0.545409 0.923269 0.888926 Ce\n0.572495 0.326228 0.605089 Se\n0.356855 0.756762 0.747678 Se\n0.009084 0.609177 0.252322 Se\n0.393145 0.640823 0.899907 Se\n0.740916 0.493238 0.100093 Se\n0.721139 0.967406 0.394911 Se\n0.028861 0.923772 0.746267 Se\n0.904814 0.655837 0.592704 Se\n0.687890 0.095186 0.751022 Se\n0.177505 0.282594 0.253733 Se\n0.344163 0.936867 0.248978 Se\n0.717406 0.971139 0.894911 Se\n0.076228 0.822495 0.105089 Se\n0.063133 0.312110 0.407296 Se\n0.359177 0.259084 0.752322 Se\n0.243238 0.990916 0.600093 Se\n0.032594 0.427505 0.753733 Se\n0.506762 0.606855 0.247678 Se\n0.062110 0.313133 0.907296 Se\n0.673772 0.278861 0.246267 Se\n0.405837 0.154814 0.092704 Se\n0.390823 0.643145 0.399907 Se\n0.686867 0.594163 0.748978 Se\n0.845186 0.937890 0.251022 Se\n",
"nsites": 40,
"nelements": 2,
"elements": [
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"chemical_system": "Ce-Se",
"density": 6.497326696218183,
"density_atomic": 0.03783301870953815,
"volume": 1057.2775148369412,
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"formula_full": "Ce16 Se24",
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"energy": -263.11590416,
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"updated_at": "2021-11-28T01:35:04.020000Z",
"spacegroup": 122
},
{
"id": "mp-1246396",
"created_at": "2022-09-04T14:44:42.126733Z",
"structure_string": "Rb12 Re2 N8\n1.0\n8.802660 0.000000 0.000000\n0.000000 8.802660 0.000000\n0.000000 0.000000 7.504430\nRb Re N\n12 2 8\ndirect\n0.000000 0.500000 0.749496 Rb\n0.500000 0.000000 0.750504 Rb\n0.500000 0.000000 0.250504 Rb\n0.000000 0.500000 0.249496 Rb\n0.212898 0.212898 0.500000 Rb\n0.787102 0.787102 0.500000 Rb\n0.712898 0.712898 0.000000 Rb\n0.287102 0.287102 0.000000 Rb\n0.787102 0.212898 0.500000 Rb\n0.212898 0.787102 0.500000 Rb\n0.287102 0.712898 0.000000 Rb\n0.712898 0.287102 0.000000 Rb\n0.500000 0.500000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n0.323616 0.500000 0.361398 N\n0.676384 0.500000 0.361398 N\n0.823616 0.000000 0.138602 N\n0.176384 0.000000 0.138602 N\n0.500000 0.323616 0.638602 N\n0.500000 0.676384 0.638602 N\n0.000000 0.823616 0.861398 N\n0.000000 0.176384 0.861398 N\n",
"nsites": 22,
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"elements": [
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"density": 4.312249017653718,
"density_atomic": 0.0378335517904632,
"volume": 581.4944396932248,
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"formula_full": "Rb12 Re2 N8",
"formula_reduced": "Rb6ReN4",
"formula_anonymous": "AB4C6",
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"updated_at": "2021-11-28T01:36:40.742000Z",
"spacegroup": 137
},
{
"id": "mp-13282",
"created_at": "2022-09-04T14:46:27.481577Z",
"structure_string": "Sm2 Er6 Se12\n1.0\n4.100512 0.000000 0.000000\n0.000000 11.542030 0.000000\n0.000000 3.882247 11.169080\nSm Er Se\n2 6 12\ndirect\n0.250000 0.453822 0.194739 Sm\n0.750000 0.546178 0.805261 Sm\n0.250000 0.340946 0.584824 Er\n0.750000 0.659054 0.415176 Er\n0.250000 0.818216 0.000740 Er\n0.750000 0.181784 0.999260 Er\n0.250000 0.063487 0.333159 Er\n0.750000 0.936513 0.666841 Er\n0.250000 0.695453 0.249838 Se\n0.750000 0.304547 0.750162 Se\n0.250000 0.583125 0.595767 Se\n0.750000 0.416875 0.404233 Se\n0.250000 0.384713 0.965576 Se\n0.750000 0.615287 0.034424 Se\n0.250000 0.020149 0.114340 Se\n0.750000 0.979851 0.885660 Se\n0.750000 0.894155 0.439742 Se\n0.250000 0.105845 0.560258 Se\n0.750000 0.241000 0.225321 Se\n0.250000 0.759000 0.774679 Se\n",
"nsites": 20,
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"elements": [
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"density": 7.073592994608867,
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"volume": 528.6128152673333,
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"formula_full": "Sm2 Er6 Se12",
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"spacegroup": 11
},
{
"id": "mp-1028108",
"created_at": "2022-09-04T14:48:17.023904Z",
"structure_string": "Ba1 Ca1 Mg14\n1.0\n6.823586 0.000000 -0.000000\n-3.411793 5.909398 0.000000\n-0.000000 0.000000 10.487233\nBa Ca Mg\n1 1 14\ndirect\n0.166667 0.333333 0.625000 Ba\n0.166667 0.333333 0.125000 Ca\n0.172247 0.836123 0.125000 Mg\n0.179941 0.839970 0.625000 Mg\n0.663877 0.327753 0.125000 Mg\n0.660030 0.320059 0.625000 Mg\n0.663877 0.836123 0.125000 Mg\n0.660030 0.839970 0.625000 Mg\n0.343630 0.156370 0.368808 Mg\n0.343630 0.156370 0.881192 Mg\n0.343630 0.687261 0.368808 Mg\n0.343630 0.687261 0.881192 Mg\n0.812739 0.156370 0.368808 Mg\n0.812739 0.156370 0.881192 Mg\n0.833333 0.666667 0.377324 Mg\n0.833333 0.666667 0.872676 Mg\n",
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"density": 2.0327757083550875,
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"volume": 422.8796899574105,
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"formula_full": "Ba1 Ca1 Mg14",
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{
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"structure_string": "Pd1 Pb3\n1.0\n-2.404971 2.404971 4.569518\n2.404971 -2.404971 4.569518\n2.404971 2.404971 -4.569518\nPd Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.000000 Pb\n0.750000 0.250000 0.500000 Pb\n0.250000 0.750000 0.500000 Pb\n",
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{
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{
"id": "mp-10749",
"created_at": "2022-09-04T14:39:40.884799Z",
"structure_string": "Sr2 Cu2 Sb2\n1.0\n2.270612 -3.932816 0.000000\n2.270612 3.932816 0.000000\n0.000000 0.000000 8.878889\nSr Cu Sb\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.333333 0.666667 0.750000 Cu\n0.666667 0.333333 0.250000 Cu\n0.333333 0.666667 0.250000 Sb\n0.666667 0.333333 0.750000 Sb\n",
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"formula_full": "Sr2 Cu2 Sb2",
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{
"id": "mp-560835",
"created_at": "2022-09-04T14:43:06.746698Z",
"structure_string": "Pr40 Se56 O4\n1.0\n-7.934424 7.934424 10.495218\n7.934424 -7.934424 10.495218\n7.934424 7.934424 -10.495218\nPr Se O\n40 56 4\ndirect\n0.561011 0.694503 0.124427 Pr\n0.188989 0.555497 0.375573 Pr\n0.688989 0.313417 0.633492 Pr\n0.292536 0.145557 0.593454 Pr\n0.179924 0.813417 0.624427 Pr\n0.133465 0.366535 0.500000 Pr\n0.457464 0.104443 0.906546 Pr\n0.800918 0.947897 0.593454 Pr\n0.552103 0.699082 0.406546 Pr\n0.570076 0.436583 0.875573 Pr\n0.366535 0.866535 0.233071 Pr\n0.116535 0.116535 0.733071 Pr\n0.957464 0.050918 0.353021 Pr\n0.895557 0.802103 0.353021 Pr\n0.633465 0.133465 0.766929 Pr\n0.186583 0.811011 0.366508 Pr\n0.383465 0.383465 0.266929 Pr\n0.563417 0.438989 0.133492 Pr\n0.697897 0.604443 0.646979 Pr\n0.949082 0.302103 0.906546 Pr\n0.854443 0.447897 0.146979 Pr\n0.395557 0.042536 0.093454 Pr\n0.792536 0.199082 0.146979 Pr\n0.197897 0.550918 0.093454 Pr\n0.354443 0.207464 0.406546 Pr\n0.686583 0.320076 0.375573 Pr\n0.063417 0.929924 0.124427 Pr\n0.866535 0.633465 0.500000 Pr\n0.444503 0.820076 0.633492 Pr\n0.944503 0.311011 0.624427 Pr\n0.052103 0.645557 0.853021 Pr\n0.616535 0.883465 0.000000 Pr\n0.883465 0.616535 0.000000 Pr\n0.449082 0.542536 0.646979 Pr\n0.300918 0.707464 0.853021 Pr\n0.805497 0.938989 0.875573 Pr\n0.061011 0.936583 0.866508 Pr\n0.070076 0.194503 0.133492 Pr\n0.679924 0.055497 0.366508 Pr\n0.305497 0.429924 0.866508 Pr\n0.491132 0.100339 0.346001 Se\n0.258868 0.149661 0.153999 Se\n0.979785 0.875000 0.604785 Se\n0.625000 0.520215 0.395215 Se\n0.991132 0.645131 0.390793 Se\n0.116893 0.335345 0.858880 Se\n0.353285 0.375023 0.663824 Se\n0.711199 0.689460 0.336176 Se\n0.476465 0.258014 0.141120 Se\n0.741986 0.883107 0.218452 Se\n0.939460 0.461199 0.836176 Se\n0.350339 0.241132 0.846001 Se\n0.270215 0.375000 0.395215 Se\n0.396715 0.874977 0.836176 Se\n0.585345 0.866893 0.358880 Se\n0.038801 0.560540 0.163824 Se\n0.354869 0.745661 0.346001 Se\n0.008014 0.366893 0.281548 Se\n0.995661 0.104869 0.846001 Se\n0.633107 0.914655 0.641120 Se\n0.399661 0.008868 0.653999 Se\n0.758868 0.604869 0.109207 Se\n0.125023 0.961199 0.521739 Se\n0.976465 0.835345 0.218452 Se\n0.479785 0.875000 0.104785 Se\n0.854869 0.508868 0.609207 Se\n0.754339 0.145131 0.653999 Se\n0.625023 0.103285 0.163824 Se\n0.899661 0.245661 0.390793 Se\n0.310540 0.646715 0.021739 Se\n0.395131 0.504339 0.153999 Se\n0.773535 0.414655 0.281548 Se\n0.508014 0.226465 0.641120 Se\n0.124977 0.146715 0.336176 Se\n0.211199 0.875023 0.021739 Se\n0.273535 0.991986 0.358880 Se\n0.625000 0.020215 0.895215 Se\n0.085345 0.726465 0.718452 Se\n0.133107 0.491986 0.718452 Se\n0.624977 0.288801 0.978261 Se\n0.495661 0.649661 0.890793 Se\n0.616893 0.758014 0.781548 Se\n0.439460 0.603285 0.478261 Se\n0.125000 0.729785 0.104785 Se\n0.853285 0.189460 0.978261 Se\n0.664655 0.523535 0.781548 Se\n0.254339 0.600339 0.609207 Se\n0.125000 0.229785 0.604785 Se\n0.164655 0.383107 0.141120 Se\n0.850339 0.004339 0.109207 Se\n0.538801 0.374977 0.478261 Se\n0.770215 0.375000 0.895215 Se\n0.810540 0.788801 0.663824 Se\n0.896715 0.060540 0.521739 Se\n0.895131 0.741132 0.890793 Se\n0.241986 0.023535 0.858880 Se\n0.750000 0.250000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.250000 0.750000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 100,
"nelements": 3,
"elements": [
"Pr",
"Se",
"O"
],
"chemical_system": "O-Pr-Se",
"density": 6.35968924042202,
"density_atomic": 0.03783709065897807,
"volume": 2642.9093320437887,
"volume_molar": 15.915972013485272,
"formula_full": "Pr40 Se56 O4",
"formula_reduced": "Pr10Se14O",
"formula_anonymous": "AB10C14",
"energy": -635.1475698099999,
"energy_per_atom": -6.3514756981,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -605.96756981,
"band_gap": 1.4217999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.65e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.290000Z",
"spacegroup": 142
},
{
"id": "mp-983479",
"created_at": "2022-09-04T14:44:20.161876Z",
"structure_string": "Sm6 Si2\n1.0\n3.467820 -6.006441 0.000000\n3.467820 6.006441 0.000000\n0.000000 0.000000 5.075285\nSm Si\n6 2\ndirect\n0.179924 0.359848 0.250000 Sm\n0.640152 0.820076 0.250000 Sm\n0.179924 0.820076 0.250000 Sm\n0.820076 0.640152 0.750000 Sm\n0.359848 0.179924 0.750000 Sm\n0.820076 0.179924 0.750000 Sm\n0.333333 0.666667 0.750000 Si\n0.666667 0.333333 0.250000 Si\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Sm",
"Si"
],
"chemical_system": "Si-Sm",
"density": 7.526627820508704,
"density_atomic": 0.03783779274501129,
"volume": 211.42882339654332,
"volume_molar": 15.915676690189565,
"formula_full": "Sm6 Si2",
"formula_reduced": "Sm3Si",
"formula_anonymous": "AB3",
"energy": -40.98690686,
"energy_per_atom": -5.1233633575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.12890686,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0002637,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.093000Z",
"spacegroup": 194
},
{
"id": "mp-1105637",
"created_at": "2022-09-04T14:40:58.250798Z",
"structure_string": "Eu6 Ga4 As8\n1.0\n5.246721 6.692939 0.000000\n-5.246721 6.692939 0.000000\n0.000000 0.137517 6.773288\nEu Ga As\n6 4 8\ndirect\n0.996884 0.247742 0.031154 Eu\n0.752258 0.003116 0.468846 Eu\n0.003116 0.752258 0.968846 Eu\n0.247742 0.996884 0.531153 Eu\n0.600392 0.399608 0.750000 Eu\n0.399608 0.600392 0.250000 Eu\n0.174659 0.418135 0.584449 Ga\n0.581865 0.825341 0.915551 Ga\n0.825341 0.581865 0.415551 Ga\n0.418135 0.174659 0.084449 Ga\n0.939305 0.284958 0.524601 As\n0.715042 0.060695 0.975399 As\n0.060695 0.715042 0.475399 As\n0.284958 0.939305 0.024601 As\n0.257085 0.435033 0.933447 As\n0.564967 0.742915 0.566552 As\n0.742915 0.564967 0.066553 As\n0.435033 0.257085 0.433447 As\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "As-Eu-Ga",
"density": 6.248554942455879,
"density_atomic": 0.0378388674998808,
"volume": 475.70134069305067,
"volume_molar": 15.915224629857036,
"formula_full": "Eu6 Ga4 As8",
"formula_reduced": "Eu3(GaAs2)2",
"formula_anonymous": "A2B3C4",
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"updated_at": "2021-11-28T01:35:11.350000Z",
"spacegroup": 15
}
]
}