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{
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{
"id": "mp-1183817",
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{
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{
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"structure_string": "Cs1 Hf1 Mg14\n1.0\n6.638093 -0.000000 0.000000\n-3.319047 5.748757 -0.000000\n0.000000 -0.000000 10.463967\nCs Hf Mg\n1 1 14\ndirect\n0.166667 0.333333 0.125000 Cs\n0.166667 0.333333 0.625000 Hf\n0.174283 0.837141 0.125000 Mg\n0.164912 0.832455 0.625000 Mg\n0.662859 0.325717 0.125000 Mg\n0.667545 0.335088 0.625000 Mg\n0.662859 0.837141 0.125000 Mg\n0.667545 0.832455 0.625000 Mg\n0.337939 0.162061 0.392882 Mg\n0.337939 0.162061 0.857118 Mg\n0.337939 0.675878 0.392882 Mg\n0.337939 0.675878 0.857118 Mg\n0.824122 0.162061 0.392882 Mg\n0.824122 0.162061 0.857118 Mg\n0.833333 0.666667 0.371818 Mg\n0.833333 0.666667 0.878182 Mg\n",
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"spacegroup": 187
},
{
"id": "mp-1213967",
"created_at": "2022-09-04T14:40:09.318321Z",
"structure_string": "Ce4 Cr4 Sb12\n1.0\n6.144345 0.000000 0.000000\n0.000000 6.279858 0.000000\n0.000000 0.000000 12.936427\nCe Cr Sb\n4 4 12\ndirect\n0.250000 0.503416 0.307745 Ce\n0.750000 0.496584 0.692255 Ce\n0.250000 0.003416 0.692255 Ce\n0.750000 0.996584 0.307745 Ce\n0.000000 0.750000 0.905823 Cr\n0.000000 0.250000 0.094177 Cr\n0.500000 0.250000 0.094177 Cr\n0.500000 0.750000 0.905823 Cr\n0.000000 0.750000 0.501138 Sb\n0.000000 0.250000 0.498862 Sb\n0.500000 0.250000 0.498862 Sb\n0.500000 0.750000 0.501138 Sb\n0.250000 0.599446 0.062719 Sb\n0.750000 0.400554 0.937281 Sb\n0.250000 0.099446 0.937281 Sb\n0.750000 0.900554 0.062719 Sb\n0.250000 0.002056 0.226294 Sb\n0.750000 0.997944 0.773706 Sb\n0.250000 0.502056 0.773706 Sb\n0.750000 0.497944 0.226294 Sb\n",
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"density": 7.417031768375018,
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"volume": 499.1599800937594,
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"formula_full": "Ce4 Cr4 Sb12",
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{
"id": "mp-1232356",
"created_at": "2022-09-04T14:40:37.928092Z",
"structure_string": "H12 Pb4 C4 I12 N8\n1.0\n-8.146023 0.000000 0.000000\n0.000000 0.000000 -9.448576\n0.000000 -12.970714 0.000000\nH Pb C I N\n12 4 4 12 8\ndirect\n0.857063 0.055493 0.750000 H\n0.024058 0.125504 0.682902 H\n0.024058 0.125504 0.817098 H\n0.524058 0.374496 0.817098 H\n0.524058 0.374496 0.682902 H\n0.357063 0.444507 0.750000 H\n0.642937 0.555493 0.250000 H\n0.475942 0.625504 0.182902 H\n0.475942 0.625504 0.317098 H\n0.975942 0.874496 0.317098 H\n0.975942 0.874496 0.182902 H\n0.142937 0.944507 0.250000 H\n0.000000 0.500000 0.000000 Pb\n0.000000 0.500000 0.500000 Pb\n0.500000 0.000000 0.000000 Pb\n0.500000 0.000000 0.500000 Pb\n0.928678 0.061271 0.250000 C\n0.428678 0.438729 0.250000 C\n0.571322 0.561271 0.750000 C\n0.071322 0.938729 0.750000 C\n0.565051 0.047714 0.750000 I\n0.156167 0.177578 0.989426 I\n0.156167 0.177578 0.510574 I\n0.656167 0.322422 0.989426 I\n0.656167 0.322422 0.510574 I\n0.065051 0.452286 0.750000 I\n0.934949 0.547714 0.250000 I\n0.343833 0.677578 0.489426 I\n0.343833 0.677578 0.010574 I\n0.843833 0.822422 0.010574 I\n0.843833 0.822422 0.489426 I\n0.434949 0.952286 0.250000 I\n0.989393 0.067507 0.750000 N\n0.852439 0.165047 0.250000 N\n0.352439 0.334953 0.250000 N\n0.489393 0.432493 0.750000 N\n0.510607 0.567507 0.250000 N\n0.647561 0.665047 0.750000 N\n0.147561 0.834953 0.750000 N\n0.010607 0.932493 0.250000 N\n",
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"volume": 998.3340322284594,
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"formula_full": "H12 Pb4 C4 I12 N8",
"formula_reduced": "H3PbCI3N2",
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{
"id": "mp-20587",
"created_at": "2022-09-04T14:43:08.165742Z",
"structure_string": "Eu1 S1\n1.0\n0.000000 2.922423 2.922423\n2.922423 0.000000 2.922423\n2.922423 2.922423 0.000000\nEu S\n1 1\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 S\n",
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{
"id": "mp-1187667",
"created_at": "2022-09-04T14:46:59.421909Z",
"structure_string": "Yb1 Eu1 Au2\n1.0\n0.000000 3.682026 3.682026\n3.682026 0.000000 3.682026\n3.682026 3.682026 0.000000\nYb Eu Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Eu\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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{
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"structure_string": "Pr3 Cd3 Au3\n1.0\n4.002585 -6.932680 0.000000\n4.002585 6.932680 0.000000\n0.000000 0.000000 4.047711\nPr Cd Au\n3 3 3\ndirect\n0.591483 0.000000 0.000000 Pr\n0.000000 0.591483 0.000000 Pr\n0.408517 0.408517 0.000000 Pr\n0.255488 0.000000 0.500000 Cd\n0.000000 0.255488 0.500000 Cd\n0.744512 0.744512 0.500000 Cd\n0.333333 0.666667 0.500000 Au\n0.666667 0.333333 0.500000 Au\n0.000000 0.000000 0.000000 Au\n",
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{
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"structure_string": "Zr8 Sb16\n1.0\n3.929864 0.000000 0.000000\n0.000000 10.086929 0.000000\n0.000000 0.000000 15.111716\nZr Sb\n8 16\ndirect\n0.500000 0.668662 0.993103 Zr\n0.500000 0.331338 0.006897 Zr\n0.000000 0.168662 0.506897 Zr\n0.000000 0.831338 0.493103 Zr\n0.000000 0.978706 0.748962 Zr\n0.000000 0.021294 0.251038 Zr\n0.500000 0.478706 0.751038 Zr\n0.500000 0.521294 0.248962 Zr\n0.000000 0.883113 0.941773 Sb\n0.000000 0.116887 0.058227 Sb\n0.500000 0.383113 0.558227 Sb\n0.500000 0.616887 0.441773 Sb\n0.000000 0.660232 0.656698 Sb\n0.000000 0.339768 0.343302 Sb\n0.500000 0.160232 0.843302 Sb\n0.500000 0.839768 0.156698 Sb\n0.500000 0.769247 0.801488 Sb\n0.500000 0.230753 0.198512 Sb\n0.000000 0.269247 0.698512 Sb\n0.000000 0.730753 0.301488 Sb\n0.500000 0.988414 0.602794 Sb\n0.500000 0.011586 0.397206 Sb\n0.000000 0.488414 0.897206 Sb\n0.000000 0.511586 0.102794 Sb\n",
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"formula_full": "Zr8 Sb16",
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{
"id": "mp-1200738",
"created_at": "2022-09-04T14:47:56.533162Z",
"structure_string": "Pr10 Sn20 Rh8\n1.0\n14.273749 0.000000 0.000000\n0.000000 14.273749 0.000000\n0.000000 0.000000 4.655361\nPr Sn Rh\n10 20 8\ndirect\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.000000 Pr\n0.677948 0.177948 0.500000 Pr\n0.322052 0.822052 0.500000 Pr\n0.177948 0.322052 0.500000 Pr\n0.822052 0.677948 0.500000 Pr\n0.887981 0.387981 0.500000 Pr\n0.112019 0.612019 0.500000 Pr\n0.387981 0.112019 0.500000 Pr\n0.612019 0.887981 0.500000 Pr\n0.569351 0.069351 0.000000 Sn\n0.430649 0.930649 0.000000 Sn\n0.069351 0.430649 0.000000 Sn\n0.930649 0.569351 0.000000 Sn\n0.654098 0.697587 0.000000 Sn\n0.345902 0.302413 0.000000 Sn\n0.154098 0.802413 0.000000 Sn\n0.845902 0.197587 0.000000 Sn\n0.302413 0.654098 0.000000 Sn\n0.697587 0.345902 0.000000 Sn\n0.197587 0.154098 0.000000 Sn\n0.802413 0.845902 0.000000 Sn\n0.663761 0.504927 0.500000 Sn\n0.336239 0.495073 0.500000 Sn\n0.163761 0.995073 0.500000 Sn\n0.836239 0.004927 0.500000 Sn\n0.495073 0.663761 0.500000 Sn\n0.504927 0.336239 0.500000 Sn\n0.004927 0.163761 0.500000 Sn\n0.995073 0.836239 0.500000 Sn\n0.746248 0.527638 0.000000 Rh\n0.253752 0.472362 0.000000 Rh\n0.246248 0.972362 0.000000 Rh\n0.753752 0.027638 0.000000 Rh\n0.472362 0.746248 0.000000 Rh\n0.527638 0.253752 0.000000 Rh\n0.027638 0.246248 0.000000 Rh\n0.972362 0.753752 0.000000 Rh\n",
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{
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"created_at": "2022-09-04T14:41:45.904874Z",
"structure_string": "Ce1 Mg5\n1.0\n5.712785 -2.809394 0.000000\n5.712785 2.809394 0.000000\n4.331200 0.000000 4.665759\nCe Mg\n1 5\ndirect\n0.500000 0.500000 0.500000 Ce\n0.000000 0.668580 0.331420 Mg\n0.166637 0.166637 0.166637 Mg\n0.331420 0.000000 0.668580 Mg\n0.668580 0.331420 0.000000 Mg\n0.833363 0.833363 0.833363 Mg\n",
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{
"id": "mp-1224197",
"created_at": "2022-09-04T14:41:47.522935Z",
"structure_string": "K6 Sn4 S6 Br2 O6\n1.0\n7.316667 0.000000 0.000000\n0.000000 9.542038 0.000000\n0.000000 4.709348 8.580704\nK Sn S Br O\n6 4 6 2 6\ndirect\n0.050657 0.658171 0.667822 K\n0.550657 0.341829 0.332178 K\n0.272354 0.985882 0.740517 K\n0.273132 0.744341 0.275745 K\n0.772354 0.014118 0.259483 K\n0.773132 0.255659 0.724255 K\n0.547522 0.647169 0.671854 Sn\n0.047522 0.352831 0.328146 Sn\n0.267600 0.267719 0.007821 Sn\n0.767600 0.732281 0.992179 Sn\n0.221171 0.376198 0.545874 S\n0.232035 0.537436 0.062949 S\n0.198272 0.089715 0.358764 S\n0.721172 0.623802 0.454126 S\n0.732035 0.462564 0.937051 S\n0.698272 0.910285 0.641236 S\n0.533913 0.000360 0.994445 Br\n0.033913 0.999640 0.005555 Br\n0.412432 0.282414 0.599809 O\n0.419228 0.607285 0.093053 O\n0.384183 0.133988 0.242914 O\n0.912432 0.717586 0.400191 O\n0.919228 0.392715 0.906947 O\n0.884183 0.866012 0.757086 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"K",
"Sn",
"S",
"Br",
"O"
],
"chemical_system": "Br-K-O-S-Sn",
"density": 3.2087755689559043,
"density_atomic": 0.04006211649724545,
"volume": 599.06969722007,
"volume_molar": 15.032008507124342,
"formula_full": "K6 Sn4 S6 Br2 O6",
"formula_reduced": "K3Sn2S3BrO3",
"formula_anonymous": "AB2C3D3E3",
"energy": -106.51480355,
"energy_per_atom": -4.438116814583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.39280355,
"band_gap": 0.8788999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021526,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.781000Z",
"spacegroup": 4
}
]
}