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"results": [
{
"id": "mp-553948",
"created_at": "2022-09-04T14:39:40.523494Z",
"structure_string": "Tl8 Hg6 Sb4 As16 S40\n1.0\n6.805859 -12.259850 0.000000\n6.805859 12.259850 0.000000\n0.000000 0.000000 11.584726\nTl Hg Sb As S\n8 6 4 16 40\ndirect\n0.017609 0.480086 0.442257 Tl\n0.853000 0.635240 0.702890 Tl\n0.517609 0.980086 0.057743 Tl\n0.480086 0.017609 0.557743 Tl\n0.353000 0.135240 0.797110 Tl\n0.635240 0.853000 0.297110 Tl\n0.980086 0.517609 0.942257 Tl\n0.135240 0.353000 0.202890 Tl\n0.054121 0.939154 0.425716 Hg\n0.554121 0.439154 0.074284 Hg\n0.939154 0.054121 0.574284 Hg\n0.439154 0.554121 0.925716 Hg\n0.996612 0.996612 0.000000 Hg\n0.496612 0.496612 0.500000 Hg\n0.347357 0.671001 0.707761 Sb\n0.171001 0.847357 0.207761 Sb\n0.847357 0.171001 0.792239 Sb\n0.671001 0.347357 0.292239 Sb\n0.812863 0.702235 0.103549 As\n0.296672 0.691397 0.094074 As\n0.290847 0.708054 0.387021 As\n0.687856 0.788135 0.604441 As\n0.202235 0.312863 0.603549 As\n0.796672 0.191397 0.405926 As\n0.191397 0.796672 0.594074 As\n0.691397 0.296672 0.905926 As\n0.790847 0.208054 0.112979 As\n0.288135 0.187856 0.104441 As\n0.708054 0.290847 0.612979 As\n0.187856 0.288135 0.895559 As\n0.788135 0.687856 0.395559 As\n0.208054 0.790847 0.887021 As\n0.312863 0.202235 0.396451 As\n0.702235 0.812863 0.896451 As\n0.376856 0.368808 0.173874 S\n0.368808 0.376856 0.826126 S\n0.136601 0.858606 0.754008 S\n0.275905 0.936979 0.018426 S\n0.982475 0.802419 0.017863 S\n0.620046 0.855245 0.745292 S\n0.351115 0.882153 0.309872 S\n0.542748 0.227980 0.020079 S\n0.636601 0.358606 0.745992 S\n0.882153 0.351115 0.690128 S\n0.616017 0.625840 0.323211 S\n0.302419 0.482475 0.517863 S\n0.868808 0.876856 0.673874 S\n0.802419 0.982475 0.982137 S\n0.227980 0.542748 0.979921 S\n0.116017 0.125840 0.176789 S\n0.052273 0.234472 0.479360 S\n0.651106 0.123758 0.830138 S\n0.775905 0.436979 0.481574 S\n0.123758 0.651106 0.169862 S\n0.234472 0.052273 0.520640 S\n0.358606 0.636601 0.254008 S\n0.120046 0.355245 0.754708 S\n0.042748 0.727980 0.479921 S\n0.936979 0.275905 0.981574 S\n0.552273 0.734472 0.020640 S\n0.482475 0.302419 0.482137 S\n0.734472 0.552273 0.979360 S\n0.876856 0.868808 0.326126 S\n0.625840 0.616017 0.676789 S\n0.436979 0.775905 0.518426 S\n0.855245 0.620046 0.254708 S\n0.858606 0.136601 0.245992 S\n0.623758 0.151106 0.330138 S\n0.727980 0.042748 0.520079 S\n0.382153 0.851115 0.809872 S\n0.355245 0.120046 0.245292 S\n0.125840 0.116017 0.823211 S\n0.851115 0.382153 0.190128 S\n0.151106 0.623758 0.669862 S\n",
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"density_atomic": 0.038277877981658055,
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"formula_full": "Tl8 Hg6 Sb4 As16 S40",
"formula_reduced": "Tl4Hg3Sb2(As2S5)4",
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"updated_at": "2021-11-28T01:34:42.721000Z",
"spacegroup": 41
},
{
"id": "mp-1213815",
"created_at": "2022-09-04T14:41:23.135988Z",
"structure_string": "Ce6 Ti2 Sb10\n1.0\n4.666203 -8.082100 0.000000\n4.666203 8.082100 0.000000\n0.000000 0.000000 6.234618\nCe Ti Sb\n6 2 10\ndirect\n0.618173 0.000000 0.250000 Ce\n0.381827 0.000000 0.750000 Ce\n0.000000 0.618173 0.250000 Ce\n0.000000 0.381827 0.750000 Ce\n0.381827 0.381827 0.250000 Ce\n0.618173 0.618173 0.750000 Ce\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.257798 0.000000 0.250000 Sb\n0.742202 0.000000 0.750000 Sb\n0.000000 0.257798 0.250000 Sb\n0.000000 0.742202 0.750000 Sb\n0.742202 0.742202 0.250000 Sb\n0.257798 0.257798 0.750000 Sb\n0.333333 0.666667 0.000000 Sb\n0.666667 0.333333 0.000000 Sb\n0.666667 0.333333 0.500000 Sb\n0.333333 0.666667 0.500000 Sb\n",
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"elements": [
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"formula_full": "Ce6 Ti2 Sb10",
"formula_reduced": "Ce3TiSb5",
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{
"id": "mp-1183454",
"created_at": "2022-09-04T14:45:53.451662Z",
"structure_string": "Ca2 Hg1 Ge1\n1.0\n0.000000 3.738483 3.738483\n3.738483 0.000000 3.738483\n3.738483 3.738483 0.000000\nCa Hg Ge\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Ge\n",
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"updated_at": "2021-11-28T01:37:13.835000Z",
"spacegroup": 225
},
{
"id": "mp-1009746",
"created_at": "2022-09-04T14:46:09.956357Z",
"structure_string": "Sc1 P1\n1.0\n0.000000 2.967240 2.967240\n2.967240 0.000000 2.967240\n2.967240 2.967240 0.000000\nSc P\n1 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 P\n",
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{
"id": "mp-753921",
"created_at": "2022-09-04T14:45:39.084086Z",
"structure_string": "Sb11 S18\n1.0\n6.861754 0.000000 0.000000\n2.197613 7.413895 0.000000\n2.358864 3.255556 14.892793\nSb S\n11 18\ndirect\n0.284757 0.215543 0.922302 Sb\n0.146997 0.866799 0.196599 Sb\n0.525157 0.576364 0.609993 Sb\n0.483377 0.933583 0.386221 Sb\n0.282627 0.717681 0.920753 Sb\n0.714932 0.291247 0.067776 Sb\n0.152421 0.366221 0.193157 Sb\n0.522932 0.056068 0.608944 Sb\n0.493808 0.426830 0.393063 Sb\n0.888182 0.125351 0.801268 Sb\n0.721617 0.786250 0.064493 Sb\n0.984862 0.997464 0.002627 S\n0.140255 0.317805 0.774135 S\n0.533717 0.422069 0.876539 S\n0.198064 0.773921 0.358592 S\n0.717789 0.586930 0.460463 S\n0.977756 0.508331 0.005152 S\n0.141677 0.832671 0.772762 S\n0.286064 0.910952 0.538251 S\n0.754732 0.736316 0.656491 S\n0.442167 0.082876 0.127977 S\n0.548532 0.918155 0.887748 S\n0.200287 0.266497 0.356467 S\n0.717763 0.091477 0.459626 S\n0.866835 0.176123 0.221754 S\n0.279880 0.410738 0.537047 S\n0.799361 0.227981 0.641973 S\n0.445329 0.575169 0.126364 S\n0.871165 0.676288 0.223376 S\n",
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{
"id": "mp-1039381",
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"structure_string": "Ce2 Mg4\n1.0\n1.592758 -8.886123 0.000000\n1.592758 8.886123 0.000000\n0.000000 0.000000 5.537607\nCe Mg\n2 4\ndirect\n0.110322 0.889678 0.250000 Ce\n0.889678 0.110322 0.750000 Ce\n0.443899 0.556101 0.250000 Mg\n0.780876 0.219124 0.250000 Mg\n0.219124 0.780876 0.750000 Mg\n0.556101 0.443899 0.750000 Mg\n",
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{
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{
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{
"id": "mp-623751",
"created_at": "2022-09-04T14:40:03.257369Z",
"structure_string": "Tb12 Ni4\n1.0\n6.335762 0.000000 0.000000\n0.000000 6.853241 0.000000\n0.000000 0.000000 9.627660\nTb Ni\n12 4\ndirect\n0.323525 0.678934 0.066248 Tb\n0.176475 0.178934 0.433752 Tb\n0.676475 0.321066 0.566248 Tb\n0.823525 0.821066 0.933752 Tb\n0.676475 0.321066 0.933752 Tb\n0.823525 0.821066 0.566248 Tb\n0.323525 0.678934 0.433752 Tb\n0.176475 0.178934 0.066248 Tb\n0.856569 0.536498 0.250000 Tb\n0.643431 0.036498 0.250000 Tb\n0.143431 0.463502 0.750000 Tb\n0.356569 0.963502 0.750000 Tb\n0.058566 0.890043 0.250000 Ni\n0.441434 0.390043 0.250000 Ni\n0.941434 0.109957 0.750000 Ni\n0.558566 0.609957 0.750000 Ni\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Tb",
"Ni"
],
"chemical_system": "Ni-Tb",
"density": 8.508013746847306,
"density_atomic": 0.03827404636379215,
"volume": 418.0378486225656,
"volume_molar": 15.734267296329138,
"formula_full": "Tb12 Ni4",
"formula_reduced": "Tb3Ni",
"formula_anonymous": "AB3",
"energy": -82.52749593,
"energy_per_atom": -5.157968495625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.52749593,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001235,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.726000Z",
"spacegroup": 62
},
{
"id": "mp-703299",
"created_at": "2022-09-04T14:42:06.189644Z",
"structure_string": "K8 H8 Rh4 Cl20 O4\n1.0\n8.055573 0.000000 0.000000\n0.000000 9.772992 0.000000\n0.000000 0.000000 14.602794\nK H Rh Cl O\n8 8 4 20 4\ndirect\n0.802154 0.005758 0.830962 K\n0.697846 0.494242 0.330962 K\n0.197846 0.505758 0.169038 K\n0.302154 0.994242 0.669038 K\n0.197846 0.994242 0.169038 K\n0.302154 0.505758 0.669038 K\n0.802154 0.494242 0.830962 K\n0.697846 0.005758 0.330962 K\n0.337764 0.046757 0.441976 H\n0.162236 0.453243 0.941976 H\n0.662236 0.546757 0.558024 H\n0.837764 0.953243 0.058024 H\n0.662236 0.953243 0.558024 H\n0.837764 0.546757 0.058024 H\n0.337764 0.453243 0.441976 H\n0.162236 0.046757 0.941976 H\n0.701746 0.250000 0.104892 Rh\n0.798254 0.250000 0.604892 Rh\n0.298254 0.750000 0.895108 Rh\n0.201746 0.750000 0.395108 Rh\n0.893323 0.250000 0.235328 Cl\n0.606677 0.250000 0.735328 Cl\n0.106677 0.750000 0.764672 Cl\n0.393323 0.750000 0.264672 Cl\n0.464495 0.250000 0.208394 Cl\n0.035505 0.250000 0.708394 Cl\n0.535505 0.750000 0.791606 Cl\n0.964495 0.750000 0.291606 Cl\n0.947654 0.250000 0.007784 Cl\n0.552346 0.250000 0.507784 Cl\n0.052346 0.750000 0.992216 Cl\n0.447654 0.750000 0.492216 Cl\n0.697652 0.916736 0.093467 Cl\n0.802348 0.583264 0.593467 Cl\n0.302348 0.416736 0.906533 Cl\n0.197652 0.083264 0.406533 Cl\n0.302348 0.083264 0.906533 Cl\n0.197652 0.416736 0.406533 Cl\n0.697652 0.583264 0.093467 Cl\n0.802348 0.916736 0.593467 Cl\n0.575808 0.250000 0.006075 O\n0.924192 0.250000 0.506075 O\n0.424192 0.750000 0.993925 O\n0.075808 0.750000 0.493925 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
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"H",
"Rh",
"Cl",
"O"
],
"chemical_system": "Cl-H-K-O-Rh",
"density": 2.1745952414089524,
"density_atomic": 0.03827302040214567,
"volume": 1149.634900451527,
"volume_molar": 15.73468907529019,
"formula_full": "K8 H8 Rh4 Cl20 O4",
"formula_reduced": "K2H2RhCl5O",
"formula_anonymous": "ABC2D2E5",
"energy": -173.6095245,
"energy_per_atom": -3.945671011363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.5815245,
"band_gap": 0.5501,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0101076,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.644000Z",
"spacegroup": 62
}
]
}