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{
"id": "mp-1204866",
"created_at": "2022-09-04T14:39:24.656334Z",
"structure_string": "K4 Mn2 S4 O24\n1.0\n5.124704 5.731498 0.000000\n-5.124704 5.731498 0.000000\n0.000000 0.867532 10.025934\nK Mn S O\n4 2 4 24\ndirect\n0.904134 0.413186 0.758762 K\n0.413186 0.904134 0.758762 K\n0.095866 0.586814 0.241238 K\n0.586814 0.095866 0.241238 K\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.297524 0.297524 0.956704 S\n0.702476 0.702476 0.043296 S\n0.783169 0.783169 0.523771 S\n0.216831 0.216831 0.476229 S\n0.219018 0.459082 0.888770 O\n0.459082 0.219018 0.888770 O\n0.780982 0.540918 0.111230 O\n0.540918 0.780982 0.111230 O\n0.951980 0.714637 0.578461 O\n0.714637 0.951980 0.578461 O\n0.048020 0.285363 0.421539 O\n0.285363 0.048020 0.421539 O\n0.161305 0.161305 0.943723 O\n0.838695 0.838695 0.056277 O\n0.687219 0.687219 0.900020 O\n0.312781 0.312781 0.099980 O\n0.651920 0.651920 0.579616 O\n0.348080 0.348080 0.420384 O\n0.206988 0.206988 0.622587 O\n0.793012 0.793012 0.377413 O\n0.326462 0.618488 0.604321 O\n0.618488 0.326462 0.604321 O\n0.673538 0.381512 0.395679 O\n0.381512 0.673538 0.395679 O\n0.817549 0.182451 0.000000 O\n0.182451 0.817549 0.000000 O\n0.982938 0.982938 0.816003 O\n0.017062 0.017062 0.183997 O\n",
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"spacegroup": 12
},
{
"id": "mp-1204302",
"created_at": "2022-09-04T14:39:13.291450Z",
"structure_string": "K16 Xe4 O60\n1.0\n8.791005 0.000000 0.000000\n0.000000 11.754295 0.000000\n0.000000 0.000000 15.908434\nK Xe O\n16 4 60\ndirect\n0.372866 0.510553 0.652485 K\n0.627134 0.489447 0.152485 K\n0.372866 0.989447 0.152485 K\n0.627134 0.010553 0.652485 K\n0.140320 0.712662 0.040246 K\n0.859680 0.287338 0.540246 K\n0.140320 0.787338 0.540246 K\n0.859680 0.212662 0.040246 K\n0.634471 0.717032 0.962818 K\n0.365529 0.282968 0.462818 K\n0.634471 0.782968 0.462818 K\n0.365529 0.217032 0.962818 K\n0.100020 0.457015 0.844341 K\n0.899980 0.542985 0.344341 K\n0.100020 0.042985 0.344341 K\n0.899980 0.957015 0.844341 K\n0.750006 0.525335 0.729560 Xe\n0.249994 0.474665 0.229560 Xe\n0.750006 0.974665 0.229560 Xe\n0.249994 0.025335 0.729560 Xe\n0.538313 0.741843 0.790446 O\n0.461687 0.258157 0.290446 O\n0.538313 0.758157 0.290446 O\n0.461687 0.241843 0.790446 O\n0.922285 0.263286 0.752337 O\n0.077715 0.736714 0.252337 O\n0.922285 0.236714 0.252337 O\n0.077715 0.763286 0.752337 O\n0.981781 0.599517 0.572488 O\n0.018219 0.400483 0.072488 O\n0.981781 0.900483 0.072488 O\n0.018219 0.099517 0.572488 O\n0.916424 0.633840 0.907091 O\n0.083576 0.366160 0.407091 O\n0.916424 0.866160 0.407091 O\n0.083576 0.133840 0.907091 O\n0.564270 0.327748 0.608099 O\n0.435730 0.672252 0.108099 O\n0.564270 0.172252 0.108099 O\n0.435730 0.827748 0.608099 O\n0.632392 0.369247 0.912363 O\n0.367608 0.630753 0.412363 O\n0.632392 0.130753 0.412363 O\n0.367608 0.869247 0.912363 O\n0.381831 0.332446 0.789312 O\n0.618169 0.667554 0.289312 O\n0.381831 0.167554 0.289312 O\n0.618169 0.832446 0.789312 O\n0.143812 0.668115 0.744601 O\n0.856188 0.331885 0.244601 O\n0.143812 0.831885 0.244601 O\n0.856188 0.168115 0.744601 O\n0.094828 0.431841 0.618914 O\n0.905172 0.568159 0.118914 O\n0.094828 0.068159 0.118914 O\n0.905172 0.931841 0.618914 O\n0.312998 0.576117 0.474299 O\n0.687002 0.423883 0.974299 O\n0.312998 0.923883 0.974299 O\n0.687002 0.076117 0.474299 O\n0.923675 0.745292 0.901162 O\n0.076325 0.254708 0.401162 O\n0.923675 0.754708 0.401162 O\n0.076325 0.245292 0.901162 O\n0.982714 0.509739 0.055850 O\n0.017286 0.490261 0.555850 O\n0.982714 0.990261 0.555850 O\n0.017286 0.009739 0.055850 O\n0.618372 0.037143 0.968532 O\n0.381628 0.962857 0.468532 O\n0.618372 0.462857 0.468532 O\n0.381628 0.537143 0.968532 O\n0.457958 0.782679 0.100118 O\n0.542042 0.217321 0.600118 O\n0.457958 0.717321 0.600118 O\n0.542042 0.282679 0.100118 O\n0.372950 0.587360 0.895939 O\n0.627050 0.412640 0.395939 O\n0.372950 0.912640 0.395939 O\n0.627050 0.087360 0.895939 O\n",
"nsites": 80,
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"elements": [
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"Xe",
"O"
],
"chemical_system": "K-O-Xe",
"density": 2.132135860280942,
"density_atomic": 0.048666200754903806,
"volume": 1643.851353897579,
"volume_molar": 12.374380302109742,
"formula_full": "K16 Xe4 O60",
"formula_reduced": "K4XeO15",
"formula_anonymous": "AB4C15",
"energy": -343.65769995999995,
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"updated_at": "2021-11-28T01:34:24.195000Z",
"spacegroup": 29
},
{
"id": "mp-6602",
"created_at": "2022-09-04T14:39:38.635522Z",
"structure_string": "Sr2 Cu4 B4 O12\n1.0\n-4.544181 4.544181 3.420384\n4.544181 -4.544181 3.420384\n4.544181 4.544181 -3.420384\nSr Cu B O\n2 4 4 12\ndirect\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.158189 0.158189 0.771370 Cu\n0.613180 0.841811 0.000000 Cu\n0.841811 0.613180 0.000000 Cu\n0.386820 0.386820 0.228630 Cu\n0.052121 0.460383 0.000000 B\n0.947879 0.947879 0.408262 B\n0.460383 0.052121 0.000000 B\n0.539617 0.539617 0.591738 B\n0.927087 0.109007 0.525218 O\n0.598131 0.072913 0.181920 O\n0.416211 0.890993 0.818080 O\n0.109007 0.927087 0.525218 O\n0.072913 0.598131 0.181920 O\n0.401869 0.583789 0.474782 O\n0.619550 0.619550 0.802743 O\n0.183193 0.380450 0.000000 O\n0.380450 0.183193 0.000000 O\n0.816807 0.816807 0.197257 O\n0.583789 0.401869 0.474782 O\n0.890993 0.416211 0.818080 O\n",
"nsites": 22,
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"elements": [
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"chemical_system": "B-Cu-O-Sr",
"density": 3.906637035045088,
"density_atomic": 0.07787114854536584,
"volume": 282.5179852995662,
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"formula_full": "Sr2 Cu4 B4 O12",
"formula_reduced": "SrCu2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -156.18560362,
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"updated_at": "2021-11-28T01:34:24.195000Z",
"spacegroup": 121
},
{
"id": "mp-1080265",
"created_at": "2022-09-04T14:39:05.793581Z",
"structure_string": "Ce3 Se6\n1.0\n4.057141 -7.027174 0.000000\n4.057141 7.027174 0.000000\n0.000000 0.000000 8.436862\nCe Se\n3 6\ndirect\n0.455092 0.000000 0.833333 Ce\n0.544908 0.544908 0.500000 Ce\n0.000000 0.455092 0.166667 Ce\n0.107291 0.713131 0.926331 Se\n0.605840 0.892709 0.592997 Se\n0.286869 0.394160 0.259664 Se\n0.892709 0.605840 0.407003 Se\n0.713131 0.107291 0.073669 Se\n0.394160 0.286869 0.740336 Se\n",
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"elements": [
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"volume": 481.07384921256977,
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"formula_full": "Ce3 Se6",
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"formula_anonymous": "AB2",
"energy": -51.54297439,
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"updated_at": "2021-11-28T01:34:24.193000Z",
"spacegroup": 152
},
{
"id": "mp-647452",
"created_at": "2022-09-04T14:39:35.975425Z",
"structure_string": "Ca1 Ti4 Cu3 O12\n1.0\n-3.864865 3.864865 3.864865\n3.864865 -3.864865 3.864865\n3.864865 3.864865 -3.864865\nCa Ti Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.246793 0.753207 0.000000 O\n0.246793 0.000000 0.753207 O\n0.000000 0.246793 0.753207 O\n0.506414 0.753207 0.753207 O\n0.246793 0.493586 0.246793 O\n0.753207 0.000000 0.246793 O\n0.753207 0.506414 0.753207 O\n0.000000 0.753207 0.246793 O\n0.246793 0.246793 0.493586 O\n0.493586 0.246793 0.246793 O\n0.753207 0.753207 0.506414 O\n0.753207 0.246793 0.000000 O\n",
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"formula_full": "Ca1 Ti4 Cu3 O12",
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"energy": -151.61120585,
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{
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"structure_string": "Tb1 Nd1 Fe4\n1.0\n0.000000 3.692157 3.692157\n3.692157 0.000000 3.692157\n3.692157 3.692157 0.000000\nTb Nd Fe\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Tb\n0.250000 0.250000 0.250000 Nd\n0.625066 0.625066 0.124803 Fe\n0.625066 0.124803 0.625066 Fe\n0.124803 0.625066 0.625066 Fe\n0.625066 0.625066 0.625066 Fe\n",
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{
"id": "mp-1217936",
"created_at": "2022-09-04T14:39:41.977182Z",
"structure_string": "Ta1 Mn2 Fe1 O6\n1.0\n4.935017 -2.666140 0.000000\n4.935017 2.666140 0.000000\n3.494637 0.000000 4.387507\nTa Mn Fe O\n1 2 1 6\ndirect\n0.781222 0.781222 0.781222 Ta\n0.504674 0.504674 0.504674 Mn\n0.996079 0.996079 0.996079 Mn\n0.280585 0.280585 0.280585 Fe\n0.658268 0.051882 0.425084 O\n0.051882 0.425084 0.658268 O\n0.425084 0.658268 0.051882 O\n0.150041 0.920690 0.560275 O\n0.920690 0.560275 0.150041 O\n0.560275 0.150041 0.920690 O\n",
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"volume": 115.45677482318166,
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"formula_full": "Ta1 Mn2 Fe1 O6",
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"updated_at": "2021-11-28T01:34:24.189000Z",
"spacegroup": 146
},
{
"id": "mp-1222234",
"created_at": "2022-09-04T14:39:11.485559Z",
"structure_string": "Mn4 Fe1 S5\n1.0\n1.790199 5.910917 0.000000\n-1.790199 5.910917 0.000000\n0.000000 4.350510 7.554227\nMn Fe S\n4 1 5\ndirect\n0.602483 0.602483 0.600249 Mn\n0.201161 0.201161 0.193606 Mn\n0.798839 0.798839 0.806394 Mn\n0.397517 0.397517 0.399751 Mn\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 S\n0.596107 0.596107 0.100174 S\n0.199058 0.199058 0.704581 S\n0.800942 0.800942 0.295419 S\n0.403893 0.403893 0.899826 S\n",
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"formula_full": "Mn4 Fe1 S5",
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"energy": -72.38815496,
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{
"id": "mp-1105737",
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"structure_string": "Dy10 Ge6\n1.0\n4.254604 -7.369191 0.000000\n4.254604 7.369191 0.000000\n0.000000 0.000000 6.404456\nDy Ge\n10 6\ndirect\n0.666667 0.333333 0.000000 Dy\n0.333333 0.666667 0.000000 Dy\n0.333333 0.666667 0.500000 Dy\n0.666667 0.333333 0.500000 Dy\n0.757641 0.757641 0.750000 Dy\n0.242359 0.000000 0.750000 Dy\n0.000000 0.242359 0.750000 Dy\n0.242359 0.242359 0.250000 Dy\n0.757641 0.000000 0.250000 Dy\n0.000000 0.757641 0.250000 Dy\n0.392980 0.392980 0.750000 Ge\n0.607020 0.000000 0.750000 Ge\n0.000000 0.607020 0.750000 Ge\n0.607020 0.607020 0.250000 Ge\n0.392980 0.000000 0.250000 Ge\n0.000000 0.392980 0.250000 Ge\n",
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{
"id": "mp-36216",
"created_at": "2022-09-04T14:39:26.096950Z",
"structure_string": "Ag4 S2\n1.0\n2.409435 -3.484429 0.000000\n2.409435 3.484429 0.000000\n0.000000 0.000000 7.577337\nAg S\n4 2\ndirect\n0.500000 0.500000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.879892 0.120108 0.250000 Ag\n0.120108 0.879892 0.750000 Ag\n0.279710 0.720290 0.250000 S\n0.720290 0.279710 0.750000 S\n",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.8887524,
"band_gap": 1.2959,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008845,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.182000Z",
"spacegroup": 63
},
{
"id": "mp-1101996",
"created_at": "2022-09-04T14:39:36.250220Z",
"structure_string": "Ce4 N2 Cl6\n1.0\n-3.044368 3.436635 6.893515\n3.044368 -3.436635 6.893515\n3.044368 3.436635 -6.893515\nCe N Cl\n4 2 6\ndirect\n0.918880 0.593526 0.325354 Ce\n0.081120 0.406474 0.674646 Ce\n0.731828 0.906474 0.825354 Ce\n0.268172 0.093526 0.174646 Ce\n0.000000 0.250000 0.250000 N\n0.000000 0.750000 0.750000 N\n0.500000 0.250000 0.750000 Cl\n0.500000 0.750000 0.250000 Cl\n0.984944 0.801156 0.183788 Cl\n0.015056 0.198844 0.816212 Cl\n0.382632 0.698844 0.683788 Cl\n0.617368 0.301156 0.316212 Cl\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ce",
"N",
"Cl"
],
"chemical_system": "Ce-Cl-N",
"density": 4.611649278214649,
"density_atomic": 0.04159584705367768,
"volume": 288.4903385791016,
"volume_molar": 14.477745223528402,
"formula_full": "Ce4 N2 Cl6",
"formula_reduced": "Ce2NCl3",
"formula_anonymous": "AB2C3",
"energy": -80.53456619,
"energy_per_atom": -6.7112138491666675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.12856619,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.181000Z",
"spacegroup": 72
},
{
"id": "mp-31110",
"created_at": "2022-09-04T14:39:17.158998Z",
"structure_string": "Sm6 Ga2 O12\n1.0\n4.573705 -5.733235 0.000000\n4.573705 5.733235 0.000000\n0.000000 0.000000 5.567923\nSm Ga O\n6 2 12\ndirect\n0.397220 0.602780 0.922985 Sm\n0.602780 0.397220 0.422985 Sm\n0.299029 0.087456 0.968562 Sm\n0.700971 0.912544 0.468562 Sm\n0.912544 0.700971 0.968562 Sm\n0.087456 0.299029 0.468562 Sm\n0.193028 0.806972 0.501182 Ga\n0.806972 0.193028 0.001182 Ga\n0.215100 0.784900 0.169902 O\n0.784900 0.215100 0.669902 O\n0.041145 0.958855 0.635243 O\n0.958855 0.041145 0.135243 O\n0.354668 0.325789 0.697541 O\n0.645332 0.674211 0.197541 O\n0.674211 0.645332 0.697541 O\n0.325789 0.354668 0.197541 O\n0.893127 0.418126 0.173436 O\n0.106873 0.581874 0.673436 O\n0.581874 0.106873 0.173436 O\n0.418126 0.893127 0.673436 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sm",
"Ga",
"O"
],
"chemical_system": "Ga-O-Sm",
"density": 7.015068664526559,
"density_atomic": 0.0684918483277438,
"volume": 292.00555231473663,
"volume_molar": 8.79249269370444,
"formula_full": "Sm6 Ga2 O12",
"formula_reduced": "Sm3GaO6",
"formula_anonymous": "AB3C6",
"energy": -163.8063525,
"energy_per_atom": -8.190317625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.5623525,
"band_gap": 3.6796,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024696,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.179000Z",
"spacegroup": 36
}
]
}