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{
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{
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{
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{
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{
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{
"id": "mp-1110889",
"created_at": "2022-09-04T14:47:09.600236Z",
"structure_string": "K2 Na1 Ta1 Br6\n1.0\n0.000000 5.514782 5.514782\n5.514782 0.000000 5.514782\n5.514782 5.514782 0.000000\nK Na Ta Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ta\n0.761682 0.238318 0.238318 Br\n0.238318 0.238318 0.761682 Br\n0.238318 0.761682 0.761682 Br\n0.238318 0.761682 0.238318 Br\n0.761682 0.238318 0.761682 Br\n0.761682 0.761682 0.238318 Br\n",
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{
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"structure_string": "Al12 Fe4 Si8\n1.0\n6.065562 0.000000 0.000000\n0.000000 6.072298 0.000000\n0.000000 0.000000 9.483552\nAl Fe Si\n12 4 8\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.140393 0.633596 0.863790 Al\n0.640393 0.866404 0.136210 Al\n0.859607 0.633596 0.636210 Al\n0.359607 0.866404 0.363790 Al\n0.859607 0.366404 0.136210 Al\n0.359607 0.133596 0.863790 Al\n0.140393 0.366404 0.363790 Al\n0.640393 0.133596 0.636210 Al\n0.000000 0.011164 0.250000 Fe\n0.500000 0.488836 0.750000 Fe\n0.000000 0.988836 0.750000 Fe\n0.500000 0.511164 0.250000 Fe\n0.162794 0.671170 0.154440 Si\n0.662794 0.828830 0.845560 Si\n0.837206 0.671170 0.345560 Si\n0.337206 0.828830 0.654440 Si\n0.837206 0.328830 0.845560 Si\n0.337206 0.171170 0.154440 Si\n0.162794 0.328830 0.654440 Si\n0.662794 0.171170 0.345560 Si\n",
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{
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.85027875999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007531,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:59.384000Z",
"spacegroup": 205
},
{
"id": "mp-972733",
"created_at": "2022-09-04T14:47:17.023506Z",
"structure_string": "Si6 B2\n1.0\n2.506413 -4.341234 0.000000\n2.506413 4.341234 0.000000\n0.000000 0.000000 4.453244\nSi B\n6 2\ndirect\n0.169138 0.338275 0.250000 Si\n0.661725 0.830862 0.250000 Si\n0.169138 0.830862 0.250000 Si\n0.830862 0.661725 0.750000 Si\n0.338275 0.169138 0.750000 Si\n0.830862 0.169138 0.750000 Si\n0.333333 0.666667 0.750000 B\n0.666667 0.333333 0.250000 B\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Si",
"B"
],
"chemical_system": "B-Si",
"density": 3.2579082487848976,
"density_atomic": 0.08255011255845736,
"volume": 96.91083091297845,
"volume_molar": 7.295133311581445,
"formula_full": "Si6 B2",
"formula_reduced": "Si3B",
"formula_anonymous": "AB3",
"energy": -38.63149125,
"energy_per_atom": -4.82893640625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.63149125,
"band_gap": 0.0,
"is_gap_direct": false,
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"total_magnetization": 0.0025783,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.353000Z",
"spacegroup": 194
}
]
}