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{
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{
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{
"id": "mp-1247537",
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"structure_string": "Zr6 Ge12 N22\n1.0\n10.259594 0.000000 0.000000\n0.000000 10.259594 0.000000\n0.000000 0.000000 5.131686\nZr Ge N\n6 12 22\ndirect\n0.319630 0.819630 0.943782 Zr\n0.680370 0.180370 0.943782 Zr\n0.180370 0.319630 0.943782 Zr\n0.819630 0.680370 0.943782 Zr\n0.500000 0.500000 0.007102 Zr\n0.000000 0.000000 0.007102 Zr\n0.408265 0.312691 0.526302 Ge\n0.591735 0.687309 0.526302 Ge\n0.091735 0.812691 0.526302 Ge\n0.908265 0.187309 0.526302 Ge\n0.312691 0.591735 0.526302 Ge\n0.687309 0.408265 0.526302 Ge\n0.812691 0.908265 0.526302 Ge\n0.187309 0.091735 0.526302 Ge\n0.872293 0.372293 0.035823 Ge\n0.127707 0.627707 0.035823 Ge\n0.627707 0.872293 0.035823 Ge\n0.372293 0.127707 0.035823 Ge\n0.306234 0.435016 0.699220 N\n0.693766 0.564984 0.699220 N\n0.193766 0.935016 0.699220 N\n0.806234 0.064984 0.699220 N\n0.435016 0.693766 0.699220 N\n0.564984 0.306234 0.699220 N\n0.935016 0.806234 0.699220 N\n0.064984 0.193766 0.699220 N\n0.392470 0.303051 0.167888 N\n0.607530 0.696949 0.167888 N\n0.107530 0.803051 0.167888 N\n0.892470 0.196949 0.167888 N\n0.303051 0.607530 0.167888 N\n0.696949 0.392470 0.167888 N\n0.803051 0.892470 0.167888 N\n0.196949 0.107530 0.167888 N\n0.822844 0.322844 0.700902 N\n0.177156 0.677156 0.700902 N\n0.677156 0.822844 0.700902 N\n0.322844 0.177156 0.700902 N\n0.500000 0.000000 0.026781 N\n0.000000 0.500000 0.026781 N\n",
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{
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{
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{
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{
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"updated_at": "2021-11-28T01:36:37.108000Z",
"spacegroup": 189
},
{
"id": "mp-1206012",
"created_at": "2022-09-04T14:44:25.722540Z",
"structure_string": "Zr6 Mn1 Te2\n1.0\n0.000000 0.000000 -3.661536\n-3.915783 -6.782334 0.000000\n-3.915783 6.782334 0.000000\nZr Mn Te\n6 1 2\ndirect\n0.500000 0.759359 0.759359 Zr\n0.500000 0.000000 0.240641 Zr\n0.500000 0.240641 0.000000 Zr\n0.000000 0.402713 0.402713 Zr\n0.000000 0.000000 0.597287 Zr\n0.000000 0.597287 0.000000 Zr\n0.000000 0.000000 0.000000 Mn\n0.500000 0.666667 0.333333 Te\n0.500000 0.333333 0.666667 Te\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Zr",
"Mn",
"Te"
],
"chemical_system": "Mn-Te-Zr",
"density": 7.321212941237042,
"density_atomic": 0.04627553151059796,
"volume": 194.48723129066235,
"volume_molar": 13.013660920611615,
"formula_full": "Zr6 Mn1 Te2",
"formula_reduced": "Zr6MnTe2",
"formula_anonymous": "AB2C6",
"energy": -72.01360695,
"energy_per_atom": -8.001511883333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.16960695,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6956369,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.988000Z",
"spacegroup": 189
},
{
"id": "mp-1191025",
"created_at": "2022-09-04T14:44:56.511263Z",
"structure_string": "Zr6 Mn4 Ga12\n1.0\n5.403158 0.000000 0.000000\n0.000000 7.718343 0.000000\n0.000000 0.000000 8.754732\nZr Mn Ga\n6 4 12\ndirect\n0.500000 0.152937 0.780694 Zr\n0.500000 0.152937 0.219306 Zr\n0.000000 0.847063 0.719306 Zr\n0.000000 0.847063 0.280694 Zr\n0.500000 0.719900 0.500000 Zr\n0.000000 0.280100 0.000000 Zr\n0.250000 0.500000 0.250000 Mn\n0.250000 0.500000 0.750000 Mn\n0.750000 0.500000 0.250000 Mn\n0.750000 0.500000 0.750000 Mn\n0.500000 0.763928 0.186942 Ga\n0.500000 0.763928 0.813058 Ga\n0.000000 0.236072 0.313058 Ga\n0.000000 0.236072 0.686942 Ga\n0.500000 0.367491 0.500000 Ga\n0.000000 0.632509 0.000000 Ga\n0.000000 0.563910 0.500000 Ga\n0.500000 0.436090 0.000000 Ga\n0.260321 0.043509 0.500000 Ga\n0.739679 0.043509 0.500000 Ga\n0.239679 0.956491 0.000000 Ga\n0.760321 0.956491 0.000000 Ga\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Zr",
"Mn",
"Ga"
],
"chemical_system": "Ga-Mn-Zr",
"density": 7.294191738226278,
"density_atomic": 0.060257080070473125,
"volume": 365.1023244782206,
"volume_molar": 9.994079953686537,
"formula_full": "Zr6 Mn4 Ga12",
"formula_reduced": "Zr3(MnGa3)2",
"formula_anonymous": "A2B3C6",
"energy": -134.57811043,
"energy_per_atom": -6.117186837727274,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.57811043,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.5845929,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.084000Z",
"spacegroup": 59
}
]
}