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{
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{
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{
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{
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{
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{
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"structure_string": "Al8 Sb8\n1.0\n7.612633 0.000000 0.000000\n0.000000 7.612633 0.000000\n0.000000 0.000000 7.612633\nAl Sb\n8 8\ndirect\n0.343055 0.343055 0.343055 Al\n0.156945 0.656945 0.843055 Al\n0.843055 0.156945 0.656945 Al\n0.656945 0.843055 0.156945 Al\n0.656945 0.656945 0.656945 Al\n0.843055 0.343055 0.156945 Al\n0.156945 0.843055 0.343055 Al\n0.343055 0.156945 0.843055 Al\n0.140905 0.140905 0.140905 Sb\n0.359095 0.859095 0.640905 Sb\n0.640905 0.359095 0.859095 Sb\n0.859095 0.640905 0.359095 Sb\n0.859095 0.859095 0.859095 Sb\n0.640905 0.140905 0.359095 Sb\n0.359095 0.640905 0.140905 Sb\n0.140905 0.359095 0.640905 Sb\n",
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{
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{
"id": "mp-685120",
"created_at": "2022-09-04T14:45:40.265158Z",
"structure_string": "Al16 Se24\n1.0\n-3.761643 3.761643 15.946053\n3.761643 -3.761643 15.946053\n3.761643 3.761643 -15.946053\nAl Se\n16 24\ndirect\n0.671236 0.671236 0.000000 Al\n0.328764 0.328764 0.000000 Al\n0.421236 0.921236 0.500000 Al\n0.020885 0.793691 0.227195 Al\n0.543691 0.270885 0.727195 Al\n0.078764 0.578764 0.500000 Al\n0.729115 0.456309 0.272805 Al\n0.206309 0.979115 0.772805 Al\n0.543691 0.816496 0.272805 Al\n0.875000 0.125000 0.750000 Al\n0.375000 0.125000 0.250000 Al\n0.206309 0.433504 0.227195 Al\n0.875000 0.625000 0.750000 Al\n0.566496 0.793691 0.772805 Al\n0.875000 0.125000 0.250000 Al\n0.183504 0.456309 0.727195 Al\n0.115789 0.875076 0.240713 Se\n0.462895 0.232048 0.769153 Se\n0.767952 0.537105 0.230847 Se\n0.115637 0.374924 0.740713 Se\n0.462895 0.693742 0.230847 Se\n0.625076 0.884363 0.259287 Se\n0.124924 0.884211 0.759287 Se\n0.448129 0.204406 0.243723 Se\n0.789317 0.045594 0.743723 Se\n0.960683 0.204406 0.756277 Se\n0.625076 0.365789 0.740713 Se\n0.124924 0.365637 0.240713 Se\n0.287105 0.556258 0.269153 Se\n0.795594 0.551871 0.756277 Se\n0.443742 0.712895 0.730847 Se\n0.634363 0.875076 0.759287 Se\n0.982048 0.712895 0.269153 Se\n0.287105 0.017952 0.730847 Se\n0.795594 0.039317 0.243723 Se\n0.954406 0.210683 0.256277 Se\n0.306258 0.537105 0.769153 Se\n0.634211 0.374924 0.259287 Se\n0.954406 0.698129 0.743723 Se\n0.301871 0.045594 0.256277 Se\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Al",
"Se"
],
"chemical_system": "Al-Se",
"density": 4.280844654738498,
"density_atomic": 0.04431917262673943,
"volume": 902.5439246550035,
"volume_molar": 13.588116390888162,
"formula_full": "Al16 Se24",
"formula_reduced": "Al2Se3",
"formula_anonymous": "A2B3",
"energy": -187.64556521,
"energy_per_atom": -4.69113913025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.31756521,
"band_gap": 1.0616,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000203,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.544000Z",
"spacegroup": 141
},
{
"id": "mp-1228165",
"created_at": "2022-09-04T14:41:33.889360Z",
"structure_string": "Al5 Se8\n1.0\n0.000000 5.265895 5.265895\n5.265895 0.000000 5.265895\n5.265895 5.265895 0.000000\nAl Se\n5 8\ndirect\n0.884972 0.884972 0.345085 Al\n0.884972 0.345085 0.884972 Al\n0.345085 0.884972 0.884972 Al\n0.884972 0.884972 0.884972 Al\n0.500000 0.500000 0.500000 Al\n0.123141 0.123141 0.630578 Se\n0.123141 0.630578 0.123141 Se\n0.630578 0.123141 0.123141 Se\n0.123141 0.123141 0.123141 Se\n0.634151 0.634151 0.097546 Se\n0.634151 0.097546 0.634151 Se\n0.097546 0.634151 0.634151 Se\n0.634151 0.634151 0.634151 Se\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Al",
"Se"
],
"chemical_system": "Al-Se",
"density": 4.358774072943756,
"density_atomic": 0.044514015335998934,
"volume": 292.0428521640637,
"volume_molar": 13.528639720645094,
"formula_full": "Al5 Se8",
"formula_reduced": "Al5Se8",
"formula_anonymous": "A5B8",
"energy": -60.17621232,
"energy_per_atom": -4.628939409230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.40021232,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2957126,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.224000Z",
"spacegroup": 216
},
{
"id": "mp-1247927",
"created_at": "2022-09-04T14:40:52.841088Z",
"structure_string": "Al4 Se6\n1.0\n8.451625 0.000003 8.451625\n4.225812 3.450363 4.225812\n-1.896315 0.000001 7.530731\nAl Se\n4 6\ndirect\n0.045296 0.335762 0.837488 Al\n0.157374 0.666667 0.527878 Al\n0.402824 0.309138 0.837488 Al\n0.714392 0.355098 0.837488 Al\n0.008749 0.666667 0.973752 Se\n0.137549 0.377884 0.493350 Se\n0.336065 0.666667 0.991804 Se\n0.520335 0.283879 0.493350 Se\n0.661983 0.666667 0.014052 Se\n0.848766 0.338235 0.493350 Se\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Al",
"Se"
],
"chemical_system": "Al-Se",
"density": 3.5136409463623504,
"density_atomic": 0.0363763864866817,
"volume": 274.903610991192,
"volume_molar": 16.555082408212414,
"formula_full": "Al4 Se6",
"formula_reduced": "Al2Se3",
"formula_anonymous": "A2B3",
"energy": -46.38886535,
"energy_per_atom": -4.638886535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -43.55686535,
"band_gap": 0.9578000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005721,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.057000Z",
"spacegroup": 146
}
]
}