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{
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{
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{
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"structure_string": "Tm2 Bi2 O6\n1.0\n5.314893 -2.974748 0.000000\n5.314893 2.974748 0.000000\n3.649925 0.000000 4.875987\nTm Bi O\n2 2 6\ndirect\n0.142997 0.142997 0.142997 Tm\n0.857003 0.857003 0.857003 Tm\n0.357922 0.357922 0.357922 Bi\n0.642078 0.642078 0.642078 Bi\n0.785553 0.010712 0.454302 O\n0.989288 0.545698 0.214447 O\n0.545698 0.214447 0.989288 O\n0.454302 0.785553 0.010712 O\n0.010712 0.454302 0.785553 O\n0.214447 0.989288 0.545698 O\n",
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{
"id": "mp-23615",
"created_at": "2022-09-04T14:41:05.621369Z",
"structure_string": "Si4 Bi28 Ir2 I24\n1.0\n10.575871 0.000000 0.000000\n0.000000 10.575871 0.000000\n0.000000 0.000000 20.743887\nSi Bi Ir I\n4 28 2 24\ndirect\n0.500000 0.500000 0.908136 Si\n0.500000 0.500000 0.591864 Si\n0.500000 0.500000 0.091864 Si\n0.500000 0.500000 0.408136 Si\n0.304460 0.415348 0.819380 Bi\n0.695540 0.584652 0.819380 Bi\n0.415348 0.304460 0.680620 Bi\n0.415348 0.695540 0.819380 Bi\n0.584652 0.304460 0.819380 Bi\n0.695540 0.415348 0.680620 Bi\n0.304460 0.584652 0.680620 Bi\n0.584652 0.695540 0.680620 Bi\n0.695540 0.584652 0.180620 Bi\n0.304460 0.415348 0.180620 Bi\n0.584652 0.695540 0.319380 Bi\n0.584652 0.304460 0.180620 Bi\n0.415348 0.695540 0.180620 Bi\n0.304460 0.584652 0.319380 Bi\n0.695540 0.415348 0.319380 Bi\n0.415348 0.304460 0.319380 Bi\n0.000000 0.000000 0.629712 Bi\n0.000000 0.000000 0.870288 Bi\n0.000000 0.000000 0.370288 Bi\n0.000000 0.000000 0.129712 Bi\n0.940746 0.750958 0.500000 Bi\n0.059254 0.249042 0.500000 Bi\n0.750958 0.940746 0.000000 Bi\n0.750958 0.059254 0.500000 Bi\n0.249042 0.940746 0.500000 Bi\n0.059254 0.750958 0.000000 Bi\n0.940746 0.249042 0.000000 Bi\n0.249042 0.059254 0.000000 Bi\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.215392 0.630383 0.500000 I\n0.784608 0.369617 0.500000 I\n0.630383 0.215392 0.000000 I\n0.630383 0.784608 0.500000 I\n0.369617 0.215392 0.500000 I\n0.784608 0.630383 0.000000 I\n0.215392 0.369617 0.000000 I\n0.369617 0.784608 0.000000 I\n0.070211 0.295630 0.652821 I\n0.929789 0.704370 0.652821 I\n0.295630 0.070211 0.847179 I\n0.295630 0.929789 0.652821 I\n0.704370 0.070211 0.652821 I\n0.929789 0.295630 0.847179 I\n0.070211 0.704370 0.847179 I\n0.704370 0.929789 0.847179 I\n0.929789 0.704370 0.347179 I\n0.070211 0.295630 0.347179 I\n0.704370 0.929789 0.152821 I\n0.704370 0.070211 0.347179 I\n0.295630 0.929789 0.347179 I\n0.070211 0.704370 0.152821 I\n0.929789 0.295630 0.152821 I\n0.295630 0.070211 0.152821 I\n",
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"elements": [
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"density": 6.72317160610642,
"density_atomic": 0.02499801739320619,
"volume": 2320.1840005024915,
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"formula_full": "Si4 Bi28 Ir2 I24",
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{
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"structure_string": "Rb8 Re8 N16\n1.0\n6.245007 0.000000 0.000000\n0.000000 8.106477 0.000000\n0.000000 0.000000 12.356843\nRb Re N\n8 8 16\ndirect\n0.750000 0.130279 0.000000 Rb\n0.250000 0.869721 0.500000 Rb\n0.250000 0.869721 0.000000 Rb\n0.750000 0.130279 0.500000 Rb\n0.603526 0.384626 0.250000 Rb\n0.103526 0.615374 0.250000 Rb\n0.396474 0.615374 0.750000 Rb\n0.896474 0.384626 0.750000 Rb\n0.250000 0.370752 0.000000 Re\n0.750000 0.629248 0.500000 Re\n0.750000 0.629248 0.000000 Re\n0.250000 0.370752 0.500000 Re\n0.155253 0.117192 0.250000 Re\n0.655253 0.882808 0.250000 Re\n0.844747 0.882808 0.750000 Re\n0.344747 0.117192 0.750000 Re\n0.862181 0.053315 0.250000 N\n0.362181 0.946685 0.250000 N\n0.137819 0.946685 0.750000 N\n0.637819 0.053315 0.750000 N\n0.209995 0.237106 0.376344 N\n0.709995 0.762894 0.123656 N\n0.790005 0.762894 0.876344 N\n0.290005 0.237106 0.623656 N\n0.790005 0.762894 0.623656 N\n0.290005 0.237106 0.876344 N\n0.209995 0.237106 0.123656 N\n0.709995 0.762894 0.376344 N\n0.500000 0.500000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.500000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n",
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{
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{
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{
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{
"id": "mp-1105638",
"created_at": "2022-09-04T14:41:05.652913Z",
"structure_string": "Tm2 B8 Rh8\n1.0\n5.325929 0.000000 0.000000\n0.000000 5.325929 0.000000\n0.000000 0.000000 7.445222\nTm B Rh\n2 8 8\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Tm\n0.831542 0.500000 0.148278 B\n0.168458 0.500000 0.148278 B\n0.000000 0.331542 0.648278 B\n0.000000 0.668458 0.648278 B\n0.668458 0.000000 0.351722 B\n0.331542 0.000000 0.351722 B\n0.500000 0.168458 0.851722 B\n0.500000 0.831542 0.851722 B\n0.251647 0.500000 0.854364 Rh\n0.748353 0.500000 0.854364 Rh\n0.000000 0.751647 0.354364 Rh\n0.000000 0.248353 0.354364 Rh\n0.248353 0.000000 0.645636 Rh\n0.751647 0.000000 0.645636 Rh\n0.500000 0.748353 0.145636 Rh\n0.500000 0.251647 0.145636 Rh\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Tm",
"B",
"Rh"
],
"chemical_system": "B-Rh-Tm",
"density": 9.809710992464154,
"density_atomic": 0.0852322803622626,
"volume": 211.18759140896657,
"volume_molar": 7.06556334572313,
"formula_full": "Tm2 B8 Rh8",
"formula_reduced": "Tm(BRh)4",
"formula_anonymous": "AB4C4",
"energy": -131.72014243,
"energy_per_atom": -7.3177856905555565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.72014243,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.41e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.013000Z",
"spacegroup": 137
},
{
"id": "mp-35718",
"created_at": "2022-09-04T14:41:05.655391Z",
"structure_string": "Ta4 Sn1 O12\n1.0\n-3.969604 3.969604 3.969604\n3.969604 -3.969604 3.969604\n3.969604 3.969604 -3.969604\nTa Sn O\n4 1 12\ndirect\n0.500000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.500000 0.500000 0.500000 Ta\n0.000000 0.500000 0.000000 Ta\n0.000000 0.000000 0.000000 Sn\n0.756993 0.756993 0.513987 O\n0.243007 0.756993 0.000000 O\n0.486013 0.243007 0.243007 O\n0.000000 0.243007 0.756993 O\n0.756993 0.243007 0.000000 O\n0.243007 0.243007 0.486013 O\n0.243007 0.486013 0.243007 O\n0.756993 0.513987 0.756993 O\n0.513987 0.756993 0.756993 O\n0.000000 0.756993 0.243007 O\n0.243007 0.000000 0.756993 O\n0.756993 0.000000 0.243007 O\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Ta",
"Sn",
"O"
],
"chemical_system": "O-Sn-Ta",
"density": 6.865555194889881,
"density_atomic": 0.06794341572497863,
"volume": 250.20820367366582,
"volume_molar": 8.863464834291557,
"formula_full": "Ta4 Sn1 O12",
"formula_reduced": "Ta4SnO12",
"formula_anonymous": "AB4C12",
"energy": -159.49483924,
"energy_per_atom": -9.382049367058825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.25083924,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.5645559,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.346000Z",
"spacegroup": 229
}
]
}