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{
"id": "mp-1110691",
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{
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"formula_full": "Hg12 Se6 O25",
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"spacegroup": 148
},
{
"id": "mp-541771",
"created_at": "2022-09-04T14:44:22.900632Z",
"structure_string": "Bi8 Ru2 I4\n1.0\n-6.231662 6.231662 3.441287\n6.231662 -6.231662 3.441287\n6.231662 6.231662 -3.441287\nBi Ru I\n8 2 4\ndirect\n0.162341 0.941709 0.104051 Bi\n0.058291 0.162341 0.220632 Bi\n0.941709 0.837659 0.779368 Bi\n0.837659 0.058291 0.895949 Bi\n0.585197 0.327695 0.912892 Bi\n0.672305 0.585197 0.257502 Bi\n0.327695 0.414803 0.742498 Bi\n0.414803 0.672305 0.087108 Bi\n0.290478 0.290478 0.000000 Ru\n0.709522 0.709522 0.000000 Ru\n0.837234 0.384327 0.221561 I\n0.615673 0.837234 0.452907 I\n0.384327 0.162766 0.547093 I\n0.162766 0.615673 0.778439 I\n",
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"formula_full": "Bi8 Ru2 I4",
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{
"id": "mp-1210578",
"created_at": "2022-09-04T14:41:34.850455Z",
"structure_string": "Nb1 S6\n1.0\n4.555855 -8.419017 0.000000\n4.555855 8.419017 0.000000\n0.000000 0.000000 51.726074\nNb S\n1 6\ndirect\n0.000000 0.000000 0.000000 Nb\n0.000000 0.000000 0.249996 S\n0.000000 0.000000 0.750004 S\n0.242245 0.990732 0.000000 S\n0.757755 0.009268 0.000000 S\n0.990732 0.242245 0.000000 S\n0.009268 0.757755 0.000000 S\n",
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"spacegroup": 65
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{
"id": "mp-1112229",
"created_at": "2022-09-04T14:44:08.505896Z",
"structure_string": "K2 Lu1 Cu1 Cl6\n1.0\n0.000000 5.124658 5.124658\n5.124658 0.000000 5.124658\n5.124658 5.124658 0.000000\nK Lu Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Cu\n0.748660 0.251340 0.251340 Cl\n0.251340 0.251340 0.748660 Cl\n0.251340 0.748660 0.748660 Cl\n0.251340 0.748660 0.251340 Cl\n0.748660 0.251340 0.748660 Cl\n0.748660 0.748660 0.251340 Cl\n",
"nsites": 10,
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"formula_full": "K2 Lu1 Cu1 Cl6",
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{
"id": "mp-877",
"created_at": "2022-09-04T14:43:44.523930Z",
"structure_string": "Er4 In2\n1.0\n2.675838 -4.634687 0.000000\n2.675838 4.634687 0.000000\n0.000000 0.000000 6.677167\nEr In\n4 2\ndirect\n0.333333 0.666667 0.750000 Er\n0.666667 0.333333 0.250000 Er\n0.000000 0.000000 0.500000 Er\n0.000000 0.000000 0.000000 Er\n0.666667 0.333333 0.750000 In\n0.333333 0.666667 0.250000 In\n",
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{
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"created_at": "2022-09-04T14:40:58.134320Z",
"structure_string": "Bi4 S4 Cl4\n1.0\n4.026160 0.000000 0.000000\n0.000000 8.049637 0.000000\n0.000000 0.000000 10.493094\nBi S Cl\n4 4 4\ndirect\n0.250000 0.121049 0.133756 Bi\n0.750000 0.878951 0.866244 Bi\n0.250000 0.621049 0.366244 Bi\n0.750000 0.378951 0.633756 Bi\n0.750000 0.179929 0.961470 S\n0.250000 0.320071 0.461470 S\n0.750000 0.679929 0.538530 S\n0.250000 0.820071 0.038530 S\n0.250000 0.028124 0.703552 Cl\n0.750000 0.471876 0.203552 Cl\n0.250000 0.528124 0.796448 Cl\n0.750000 0.971876 0.296448 Cl\n",
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{
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{
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.973000Z",
"spacegroup": 55
},
{
"id": "mp-1178710",
"created_at": "2022-09-04T14:48:06.787011Z",
"structure_string": "Y1 Cu3 Hg1 Se4\n1.0\n6.053567 0.000000 0.000000\n0.000000 6.053567 0.000000\n0.000000 0.000000 6.053567\nY Cu Hg Se\n1 3 1 4\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Hg\n0.249427 0.249427 0.249427 Se\n0.750573 0.750573 0.249427 Se\n0.249427 0.750573 0.750573 Se\n0.750573 0.249427 0.750573 Se\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Y",
"Cu",
"Hg",
"Se"
],
"chemical_system": "Cu-Hg-Se-Y",
"density": 5.958182988349004,
"density_atomic": 0.04057032147207772,
"volume": 221.83703932921006,
"volume_molar": 14.84370974024621,
"formula_full": "Y1 Cu3 Hg1 Se4",
"formula_reduced": "YCu3HgSe4",
"formula_anonymous": "ABC3D4",
"energy": -38.74390907,
"energy_per_atom": -4.304878785555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.85590907,
"band_gap": 0.8908999999999998,
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"total_magnetization": 0.0001614,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.328000Z",
"spacegroup": 215
},
{
"id": "mp-1111035",
"created_at": "2022-09-04T14:42:07.054200Z",
"structure_string": "Rb2 Lu1 Cu1 Cl6\n1.0\n0.000000 5.160760 5.160760\n5.160760 0.000000 5.160760\n5.160760 5.160760 0.000000\nRb Lu Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Cu\n0.749435 0.250565 0.250565 Cl\n0.250565 0.250565 0.749435 Cl\n0.250565 0.749435 0.749435 Cl\n0.250565 0.749435 0.250565 Cl\n0.749435 0.250565 0.749435 Cl\n0.749435 0.749435 0.250565 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Lu",
"Cu",
"Cl"
],
"chemical_system": "Cl-Cu-Lu-Rb",
"density": 3.7582425609557952,
"density_atomic": 0.0363771789101505,
"volume": 274.8976226193739,
"volume_molar": 16.554721780032295,
"formula_full": "Rb2 Lu1 Cu1 Cl6",
"formula_reduced": "Rb2LuCuCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.04841748,
"energy_per_atom": -4.304841747999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -39.36441748,
"band_gap": 2.4367,
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"total_magnetization": 0.0074199,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.712000Z",
"spacegroup": 225
}
]
}