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{
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{
"id": "mp-531283",
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"structure_string": "Al16 Cu8 O32\n1.0\n18.999269 -2.874121 0.000000\n18.999269 2.874121 0.000000\n18.564485 0.000000 4.959100\nAl Cu O\n16 8 32\ndirect\n0.130231 0.622263 0.622263 Al\n0.622263 0.130231 0.622263 Al\n0.872282 0.872282 0.380006 Al\n0.380006 0.872282 0.872282 Al\n0.622263 0.622263 0.130231 Al\n0.872282 0.380006 0.872282 Al\n0.123773 0.123773 0.626697 Al\n0.626697 0.123773 0.123773 Al\n0.094461 0.094461 0.094461 Al\n0.123773 0.626697 0.123773 Al\n0.250147 0.250147 0.250147 Al\n0.344749 0.344749 0.344749 Al\n0.374011 0.877463 0.374011 Al\n0.877463 0.374011 0.374011 Al\n0.374011 0.374011 0.877463 Al\n0.843874 0.843874 0.843874 Al\n0.156600 0.156600 0.156600 Cu\n0.499360 0.499360 0.499360 Cu\n0.406069 0.406069 0.406069 Cu\n0.749124 0.749124 0.749124 Cu\n0.655670 0.655670 0.655670 Cu\n0.998847 0.998847 0.998847 Cu\n0.906521 0.906521 0.906521 Cu\n0.593938 0.593938 0.593938 Cu\n0.323845 0.781889 0.323845 O\n0.440752 0.440752 0.440752 O\n0.781889 0.323845 0.323845 O\n0.323845 0.323845 0.781889 O\n0.574078 0.031257 0.574078 O\n0.934862 0.934862 0.449391 O\n0.449391 0.934862 0.934862 O\n0.031257 0.574078 0.574078 O\n0.690578 0.690578 0.690578 O\n0.810554 0.810554 0.810554 O\n0.574078 0.574078 0.031257 O\n0.934862 0.449391 0.934862 O\n0.823114 0.282582 0.823114 O\n0.184271 0.184271 0.701246 O\n0.701246 0.184271 0.184271 O\n0.282582 0.823114 0.823114 O\n0.061221 0.061221 0.061221 O\n0.940940 0.940940 0.940940 O\n0.823114 0.823114 0.282582 O\n0.184271 0.701246 0.184271 O\n0.081690 0.521298 0.081690 O\n0.417855 0.417855 0.982058 O\n0.191268 0.191268 0.191268 O\n0.521298 0.081690 0.081690 O\n0.982058 0.417855 0.417855 O\n0.312421 0.312421 0.312421 O\n0.081690 0.081690 0.521298 O\n0.417855 0.982058 0.417855 O\n0.687043 0.687043 0.193454 O\n0.193454 0.687043 0.687043 O\n0.557159 0.557159 0.557159 O\n0.687043 0.193454 0.687043 O\n",
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{
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{
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{
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"structure_string": "Al12 Cu6 O24\n1.0\n2.874848 -4.979382 0.000000\n2.874848 4.979382 0.000000\n0.000000 0.000000 14.186365\nAl Cu O\n12 6 24\ndirect\n0.830922 0.169078 0.832820 Al\n0.830922 0.661844 0.832820 Al\n0.165743 0.834257 0.499085 Al\n0.338156 0.169078 0.832820 Al\n0.333333 0.666667 0.712016 Al\n0.333333 0.666667 0.333916 Al\n0.165743 0.331486 0.499085 Al\n0.498851 0.501149 0.167277 Al\n0.668514 0.834257 0.499085 Al\n0.498851 0.997702 0.167277 Al\n0.002298 0.501149 0.167277 Al\n0.000000 0.000000 0.042183 Al\n0.333333 0.666667 0.959382 Cu\n0.666667 0.333333 0.997463 Cu\n0.666667 0.333333 0.622806 Cu\n0.000000 0.000000 0.292621 Cu\n0.000000 0.000000 0.662327 Cu\n0.666667 0.333333 0.375554 Cu\n0.514149 0.485851 0.906136 O\n0.666667 0.333333 0.762490 O\n0.514149 0.028297 0.906136 O\n0.971703 0.485851 0.906136 O\n0.846963 0.153037 0.571939 O\n0.677507 0.838754 0.759280 O\n0.000000 0.000000 0.909385 O\n0.000000 0.000000 0.430488 O\n0.846963 0.693927 0.571939 O\n0.161246 0.322493 0.759280 O\n0.306073 0.153037 0.571939 O\n0.161246 0.838754 0.759280 O\n0.042716 0.521358 0.423685 O\n0.186856 0.813144 0.246270 O\n0.333333 0.666667 0.582639 O\n0.478642 0.957284 0.423685 O\n0.333333 0.666667 0.098241 O\n0.186856 0.373712 0.246270 O\n0.626288 0.813144 0.246270 O\n0.478642 0.521358 0.423685 O\n0.337708 0.168854 0.090142 O\n0.666667 0.333333 0.228722 O\n0.831146 0.662292 0.090142 O\n0.831146 0.168854 0.090142 O\n",
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{
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{
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{
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{
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{
"id": "mp-1079890",
"created_at": "2022-09-04T14:42:27.326751Z",
"structure_string": "Al4 Cu2 Ir2\n1.0\n2.552946 -4.067512 0.000000\n2.552946 4.067512 0.000000\n0.000000 0.000000 5.247869\nAl Cu Ir\n4 2 2\ndirect\n0.250000 0.250000 0.500000 Al\n0.750000 0.750000 0.500000 Al\n0.750000 0.250000 0.170173 Al\n0.250000 0.750000 0.829827 Al\n0.250000 0.250000 0.000000 Cu\n0.750000 0.750000 0.000000 Cu\n0.250000 0.750000 0.320778 Ir\n0.750000 0.250000 0.679222 Ir\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Al",
"Cu",
"Ir"
],
"chemical_system": "Al-Cu-Ir",
"density": 9.43785743038716,
"density_atomic": 0.07340177030240025,
"volume": 108.98919695045011,
"volume_molar": 8.204353566937167,
"formula_full": "Al4 Cu2 Ir2",
"formula_reduced": "Al2CuIr",
"formula_anonymous": "ABC2",
"energy": -46.23636944,
"energy_per_atom": -5.77954618,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.23636944,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.21e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.995000Z",
"spacegroup": 67
},
{
"id": "mp-1093789",
"created_at": "2022-09-04T14:42:39.511616Z",
"structure_string": "Al2 Cu1 Ir1\n1.0\n-4.749967 5.112400 7.228323\n4.749967 -5.112400 7.228323\n4.749967 5.112400 -7.228323\nAl Cu Ir\n2 1 1\ndirect\n0.000000 0.252771 0.252771 Al\n0.000000 0.747229 0.747229 Al\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Al",
"Cu",
"Ir"
],
"chemical_system": "Al-Cu-Ir",
"density": 0.7325105916387715,
"density_atomic": 0.005697010639133883,
"volume": 702.1226136604373,
"volume_molar": 105.70703025605631,
"formula_full": "Al2 Cu1 Ir1",
"formula_reduced": "Al2CuIr",
"formula_anonymous": "ABC2",
"energy": -12.52063055,
"energy_per_atom": -3.1301576375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.52063055,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7963754,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.171000Z",
"spacegroup": 71
},
{
"id": "mp-23434",
"created_at": "2022-09-04T14:40:43.004848Z",
"structure_string": "Al4 Cu2 Cl16\n1.0\n7.638459 0.000000 0.000000\n0.000000 6.951710 0.000000\n0.000000 1.308064 12.597063\nAl Cu Cl\n4 2 16\ndirect\n0.739075 0.810694 0.179748 Al\n0.760925 0.810694 0.679748 Al\n0.260925 0.189306 0.820252 Al\n0.239075 0.189306 0.320252 Al\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.740538 0.102753 0.589515 Cl\n0.240538 0.897247 0.910485 Cl\n0.984814 0.710298 0.107406 Cl\n0.484814 0.289702 0.392594 Cl\n0.015186 0.289702 0.892594 Cl\n0.515186 0.710298 0.607406 Cl\n0.270844 0.165668 0.155604 Cl\n0.770844 0.834332 0.344396 Cl\n0.729156 0.834332 0.844396 Cl\n0.229156 0.165668 0.655604 Cl\n0.522192 0.649752 0.137667 Cl\n0.022192 0.350248 0.362333 Cl\n0.477808 0.350248 0.862333 Cl\n0.977808 0.649752 0.637667 Cl\n0.759462 0.102753 0.089515 Cl\n0.259462 0.897247 0.410485 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Al",
"Cu",
"Cl"
],
"chemical_system": "Al-Cl-Cu",
"density": 1.9915942714605617,
"density_atomic": 0.03288940229050475,
"volume": 668.9084771343338,
"volume_molar": 18.310277294819088,
"formula_full": "Al4 Cu2 Cl16",
"formula_reduced": "Al2CuCl8",
"formula_anonymous": "AB2C8",
"energy": -89.88058192999999,
"energy_per_atom": -4.085480996818181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.05658193,
"band_gap": 0.5594,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9984085,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.514000Z",
"spacegroup": 14
}
]
}