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{
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{
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{
"id": "mp-1185561",
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{
"id": "mp-1202918",
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"structure_string": "Al16 Br48 N16\n1.0\n12.081360 0.000000 0.000000\n0.000000 12.809219 0.000000\n0.000000 0.000000 19.269713\nAl Br N\n16 48 16\ndirect\n0.697644 0.462384 0.290925 Al\n0.197644 0.037616 0.709075 Al\n0.302356 0.962384 0.209075 Al\n0.802356 0.537616 0.790925 Al\n0.302356 0.537616 0.709075 Al\n0.802356 0.962384 0.290925 Al\n0.697644 0.037616 0.790925 Al\n0.197644 0.462384 0.209075 Al\n0.715784 0.244654 0.034634 Al\n0.215784 0.255346 0.965366 Al\n0.284216 0.744654 0.465366 Al\n0.784216 0.755346 0.534634 Al\n0.284216 0.755346 0.965366 Al\n0.784216 0.744654 0.034634 Al\n0.715784 0.255346 0.534634 Al\n0.215784 0.244654 0.465366 Al\n0.639502 0.294012 0.275297 Br\n0.139502 0.205988 0.724703 Br\n0.360498 0.794012 0.224703 Br\n0.860498 0.705988 0.775297 Br\n0.360498 0.705988 0.724703 Br\n0.860498 0.794012 0.275297 Br\n0.639502 0.205988 0.775297 Br\n0.139502 0.294012 0.224703 Br\n0.858324 0.487857 0.349410 Br\n0.358324 0.012143 0.650590 Br\n0.141676 0.987857 0.150590 Br\n0.641676 0.512143 0.849410 Br\n0.141676 0.512143 0.650590 Br\n0.641676 0.987857 0.349410 Br\n0.858324 0.012143 0.849410 Br\n0.358324 0.487857 0.150590 Br\n0.934406 0.089096 0.303511 Br\n0.434406 0.410904 0.696489 Br\n0.065594 0.589096 0.196489 Br\n0.565594 0.910904 0.803511 Br\n0.065594 0.910904 0.696489 Br\n0.565594 0.589096 0.303511 Br\n0.934406 0.410904 0.803511 Br\n0.434406 0.089096 0.196489 Br\n0.865017 0.238487 0.106009 Br\n0.365017 0.261513 0.893991 Br\n0.134983 0.738487 0.393991 Br\n0.634983 0.761513 0.606009 Br\n0.134983 0.761513 0.893991 Br\n0.634983 0.738487 0.106009 Br\n0.865017 0.261513 0.606009 Br\n0.365017 0.238487 0.393991 Br\n0.602899 0.387742 0.042163 Br\n0.102899 0.112258 0.957837 Br\n0.397101 0.887742 0.457837 Br\n0.897101 0.612258 0.542163 Br\n0.397101 0.612258 0.957837 Br\n0.897101 0.887742 0.042163 Br\n0.602899 0.112258 0.542163 Br\n0.102899 0.387742 0.457837 Br\n0.631383 0.089173 0.008759 Br\n0.131383 0.410827 0.991241 Br\n0.368617 0.589173 0.491241 Br\n0.868617 0.910827 0.508759 Br\n0.368617 0.910827 0.991241 Br\n0.868617 0.589173 0.008759 Br\n0.631383 0.410827 0.508759 Br\n0.131383 0.089173 0.491241 Br\n0.756199 0.496693 0.195483 N\n0.256199 0.003307 0.804517 N\n0.243801 0.996693 0.304517 N\n0.743801 0.503307 0.695483 N\n0.243801 0.503307 0.804517 N\n0.743801 0.996693 0.195483 N\n0.756199 0.003307 0.695483 N\n0.256199 0.496693 0.304517 N\n0.799668 0.222372 0.446429 N\n0.299668 0.277628 0.553571 N\n0.200332 0.722372 0.053571 N\n0.700332 0.777628 0.946429 N\n0.200332 0.777628 0.553571 N\n0.700332 0.722372 0.446429 N\n0.799668 0.277628 0.946429 N\n0.299668 0.222372 0.053571 N\n",
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"elements": [
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"density": 2.5009104372714486,
"density_atomic": 0.026827256652368434,
"volume": 2982.0417732849783,
"volume_molar": 22.447844138652684,
"formula_full": "Al16 Br48 N16",
"formula_reduced": "AlBr3N",
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"spacegroup": 61
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{
"id": "mp-10040",
"created_at": "2022-09-04T14:43:01.586452Z",
"structure_string": "Al1 Pt3 C1\n1.0\n4.185150 0.000000 0.000000\n0.000000 4.185150 0.000000\n0.000000 0.000000 4.185150\nAl Pt C\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Pt\n0.500000 0.000000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.500000 0.500000 0.500000 C\n",
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"density": 14.140688509233518,
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"formula_full": "Al1 Pt3 C1",
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{
"id": "mp-1016871",
"created_at": "2022-09-04T14:43:11.375834Z",
"structure_string": "Zr1 Hg1 O3\n1.0\n4.185010 0.000000 0.000000\n0.000000 4.185010 0.000000\n0.000000 0.000000 4.185010\nZr Hg O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"density": 7.698366167909752,
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"formula_full": "Zr1 Hg1 O3",
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{
"id": "mp-551830",
"created_at": "2022-09-04T14:42:59.854786Z",
"structure_string": "Sr2 Ti2 O6\n1.0\n-2.788017 2.788017 3.946499\n2.788017 -2.788017 3.946499\n2.788017 2.788017 -3.946499\nSr Ti O\n2 2 6\ndirect\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 Sr\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.241110 0.741110 0.982219 O\n0.741110 0.758890 0.500000 O\n0.258890 0.241110 0.500000 O\n0.750000 0.750000 0.000000 O\n0.758890 0.258890 0.017781 O\n0.250000 0.250000 0.000000 O\n",
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{
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"formula_full": "Mg6 S6 O18",
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{
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"structure_string": "Co8 Pb8 O24\n1.0\n5.367635 0.000000 0.000000\n0.000000 7.646726 0.000000\n0.000000 0.000000 10.812615\nCo Pb O\n8 8 24\ndirect\n0.258894 0.249972 0.124989 Co\n0.258894 0.750028 0.124989 Co\n0.241106 0.750028 0.624989 Co\n0.241106 0.249972 0.624989 Co\n0.758894 0.750028 0.375011 Co\n0.758894 0.249972 0.375011 Co\n0.741106 0.750028 0.875011 Co\n0.741106 0.249972 0.875011 Co\n0.250893 0.000000 0.381149 Pb\n0.274809 0.500000 0.368397 Pb\n0.225191 0.500000 0.868397 Pb\n0.249107 0.000000 0.881149 Pb\n0.750893 0.000000 0.118851 Pb\n0.774809 0.500000 0.131603 Pb\n0.749107 0.000000 0.618851 Pb\n0.725191 0.500000 0.631603 Pb\n0.000000 0.200209 0.000000 O\n0.000000 0.799791 0.000000 O\n0.000000 0.195363 0.500000 O\n0.000000 0.804637 0.500000 O\n0.018406 0.301510 0.255581 O\n0.018406 0.698490 0.255581 O\n0.236487 0.000000 0.668564 O\n0.255581 0.500000 0.581769 O\n0.244419 0.500000 0.081769 O\n0.263513 0.000000 0.168564 O\n0.481594 0.301510 0.755581 O\n0.481594 0.698490 0.755581 O\n0.500000 0.195363 0.000000 O\n0.500000 0.804637 0.000000 O\n0.500000 0.200209 0.500000 O\n0.500000 0.799791 0.500000 O\n0.518406 0.698490 0.244419 O\n0.518406 0.301510 0.244419 O\n0.755581 0.500000 0.918231 O\n0.736487 0.000000 0.831436 O\n0.744419 0.500000 0.418231 O\n0.763513 0.000000 0.331436 O\n0.981594 0.698490 0.744419 O\n0.981594 0.301510 0.744419 O\n",
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{
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{
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"structure_string": "Rb2 Cu2 F6\n1.0\n-3.056169 3.056169 4.000133\n3.056169 -3.056169 4.000133\n3.056169 3.056169 -4.000133\nRb Cu F\n2 2 6\ndirect\n0.250000 0.250000 0.000000 Rb\n0.750000 0.750000 0.000000 Rb\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.780486 0.280486 0.060972 F\n0.280486 0.219514 0.500000 F\n0.719514 0.780486 0.500000 F\n0.219514 0.719514 0.939028 F\n0.250000 0.750000 0.500000 F\n0.750000 0.250000 0.500000 F\n",
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"density": 4.578003836462803,
"density_atomic": 0.06691305289525164,
"volume": 149.4476722748609,
"volume_molar": 8.999949186935618,
"formula_full": "Rb2 Cu2 F6",
"formula_reduced": "RbCuF3",
"formula_anonymous": "ABC3",
"energy": -45.01472442,
"energy_per_atom": -4.501472442,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.24272442,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0305359,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.542000Z",
"spacegroup": 140
},
{
"id": "mp-1399321",
"created_at": "2022-09-04T14:43:21.928026Z",
"structure_string": "Cs1 Ag1 Br3\n1.0\n5.497825 0.000000 0.000000\n0.000000 5.494482 0.000000\n0.000000 0.005156 5.494830\nCs Ag Br\n1 1 3\ndirect\n0.000000 0.998536 0.005989 Cs\n0.500000 0.504661 0.515264 Ag\n0.000000 0.505285 0.513036 Br\n0.500000 0.497025 0.015150 Br\n0.500000 0.004494 0.510564 Br\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Cs",
"Ag",
"Br"
],
"chemical_system": "Ag-Br-Cs",
"density": 4.806817055371613,
"density_atomic": 0.03012298994834995,
"volume": 165.98617894748145,
"volume_molar": 19.991842676725636,
"formula_full": "Cs1 Ag1 Br3",
"formula_reduced": "CsAgBr3",
"formula_anonymous": "ABC3",
"energy": -14.847084000000002,
"energy_per_atom": -2.9694168000000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.245084,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0047664,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.221000Z",
"spacegroup": 38
}
]
}