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{
"id": "mp-1214140",
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"structure_string": "Ca12 Mg8 As12 O48\n1.0\n-6.301450 6.301450 6.301450\n6.301450 -6.301450 6.301450\n6.301450 6.301450 -6.301450\nCa Mg As O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Ca\n0.750000 0.625000 0.875000 Ca\n0.750000 0.125000 0.375000 Ca\n0.125000 0.250000 0.375000 Ca\n0.375000 0.750000 0.125000 Ca\n0.250000 0.875000 0.625000 Ca\n0.875000 0.750000 0.625000 Ca\n0.625000 0.250000 0.875000 Ca\n0.375000 0.125000 0.250000 Ca\n0.625000 0.875000 0.750000 Ca\n0.125000 0.375000 0.750000 Ca\n0.875000 0.625000 0.250000 Ca\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.250000 0.625000 0.375000 As\n0.750000 0.375000 0.625000 As\n0.750000 0.875000 0.125000 As\n0.375000 0.250000 0.625000 As\n0.625000 0.750000 0.375000 As\n0.250000 0.125000 0.875000 As\n0.125000 0.750000 0.875000 As\n0.875000 0.250000 0.125000 As\n0.625000 0.375000 0.250000 As\n0.375000 0.625000 0.750000 As\n0.875000 0.125000 0.750000 As\n0.125000 0.875000 0.250000 As\n0.482822 0.379156 0.291921 O\n0.517178 0.620844 0.708079 O\n0.587235 0.190901 0.208079 O\n0.912765 0.120844 0.603666 O\n0.291921 0.482822 0.379156 O\n0.309099 0.912765 0.291921 O\n0.412765 0.809099 0.791921 O\n0.087235 0.879156 0.396334 O\n0.708079 0.517178 0.620844 O\n0.690901 0.087235 0.708079 O\n0.017178 0.309099 0.896334 O\n0.208079 0.587235 0.190901 O\n0.120844 0.017178 0.208079 O\n0.982822 0.690901 0.103666 O\n0.791921 0.412765 0.809099 O\n0.879156 0.982822 0.791921 O\n0.603666 0.912765 0.120844 O\n0.190901 0.482822 0.603666 O\n0.396334 0.087235 0.879156 O\n0.809099 0.517178 0.396334 O\n0.896334 0.017178 0.309099 O\n0.379156 0.587235 0.896334 O\n0.103666 0.982822 0.690901 O\n0.620844 0.412765 0.103666 O\n0.379156 0.291921 0.482822 O\n0.587235 0.896334 0.379156 O\n0.620844 0.708079 0.517178 O\n0.412765 0.103666 0.620844 O\n0.120844 0.603666 0.912765 O\n0.017178 0.208079 0.120844 O\n0.879156 0.396334 0.087235 O\n0.982822 0.791921 0.879156 O\n0.309099 0.896334 0.017178 O\n0.912765 0.291921 0.309099 O\n0.690901 0.103666 0.982822 O\n0.087235 0.708079 0.690901 O\n0.190901 0.208079 0.587235 O\n0.482822 0.603666 0.190901 O\n0.809099 0.791921 0.412765 O\n0.517178 0.396334 0.809099 O\n0.291921 0.309099 0.912765 O\n0.708079 0.690901 0.087235 O\n0.208079 0.120844 0.017178 O\n0.791921 0.879156 0.982822 O\n0.896334 0.379156 0.587235 O\n0.103666 0.620844 0.412765 O\n0.603666 0.190901 0.482822 O\n0.396334 0.809099 0.517178 O\n",
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"elements": [
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"formula_full": "Ca12 Mg8 As12 O48",
"formula_reduced": "Ca3Mg2(AsO4)3",
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"energy": -538.12342554,
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{
"id": "mp-1192618",
"created_at": "2022-09-04T14:46:37.508161Z",
"structure_string": "Nb8 Fe8 Si14\n1.0\n-6.295608 6.295608 2.502026\n6.295608 -6.295608 2.502026\n6.295608 6.295608 -2.502026\nNb Fe Si\n8 8 14\ndirect\n0.135123 0.135123 0.270245 Nb\n0.864877 0.864877 0.729755 Nb\n0.864877 0.135123 0.000000 Nb\n0.135123 0.864877 0.000000 Nb\n0.500000 0.692202 0.192202 Nb\n0.500000 0.307798 0.807798 Nb\n0.307798 0.500000 0.807798 Nb\n0.692202 0.500000 0.192202 Nb\n0.399479 0.899479 0.798958 Fe\n0.100521 0.600521 0.201042 Fe\n0.100521 0.899479 0.500000 Fe\n0.399479 0.600521 0.500000 Fe\n0.600521 0.399479 0.500000 Fe\n0.899479 0.100521 0.500000 Fe\n0.899479 0.399479 0.798958 Fe\n0.600521 0.100521 0.201042 Fe\n0.290849 0.290849 0.581699 Si\n0.709151 0.709151 0.418301 Si\n0.709151 0.290849 0.000000 Si\n0.290849 0.709151 0.000000 Si\n0.000000 0.297086 0.297086 Si\n0.000000 0.702914 0.702914 Si\n0.702914 0.000000 0.702914 Si\n0.297086 0.000000 0.297086 Si\n0.500000 0.905720 0.405720 Si\n0.500000 0.094280 0.594280 Si\n0.094280 0.500000 0.594280 Si\n0.905720 0.500000 0.405720 Si\n0.750641 0.750641 0.000000 Si\n0.249359 0.249359 0.000000 Si\n",
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"formula_full": "Nb8 Fe8 Si14",
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{
"id": "mp-568232",
"created_at": "2022-09-04T14:46:37.575132Z",
"structure_string": "Ti12 Sn10\n1.0\n-2.868172 4.580939 8.269373\n2.868172 -4.580939 8.269373\n2.868172 4.580939 -8.269373\nTi Sn\n12 10\ndirect\n0.157841 0.157841 0.000000 Ti\n0.685004 0.413933 0.271071 Ti\n0.857138 0.586067 0.271071 Ti\n0.842159 0.842159 0.000000 Ti\n0.500000 0.266122 0.766122 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.733878 0.233878 Ti\n0.314996 0.586067 0.728929 Ti\n0.142862 0.413933 0.728929 Ti\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.412578 0.104164 0.308414 Sn\n0.791547 0.291547 0.500000 Sn\n0.330680 0.330680 0.000000 Sn\n0.795750 0.104164 0.691586 Sn\n0.208453 0.708453 0.500000 Sn\n0.000000 0.245486 0.245486 Sn\n0.669320 0.669320 0.000000 Sn\n0.587422 0.895836 0.691586 Sn\n0.204250 0.895836 0.308414 Sn\n0.000000 0.754514 0.754514 Sn\n",
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"elements": [
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"formula_full": "Ti12 Sn10",
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{
"id": "mp-622508",
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"structure_string": "Gd1 Si2 Rh3\n1.0\n2.776345 -4.808770 0.000000\n2.776345 4.808770 0.000000\n0.000000 0.000000 3.675043\nGd Si Rh\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Gd\n0.666667 0.333333 0.000000 Si\n0.333333 0.666667 0.000000 Si\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.500000 Rh\n",
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{
"id": "mp-697076",
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"structure_string": "Ti12 Zn12 C4\n1.0\n0.000000 5.789187 5.789187\n5.789187 0.000000 5.789187\n5.789187 5.789187 0.000000\nTi Zn C\n12 12 4\ndirect\n0.932947 0.932947 0.567053 Ti\n0.567053 0.932947 0.567053 Ti\n0.932947 0.567053 0.567053 Ti\n0.567053 0.567053 0.932947 Ti\n0.932947 0.567053 0.932947 Ti\n0.567053 0.932947 0.932947 Ti\n0.317053 0.317053 0.682947 Ti\n0.682947 0.317053 0.682947 Ti\n0.317053 0.682947 0.682947 Ti\n0.682947 0.682947 0.317053 Ti\n0.317053 0.682947 0.317053 Ti\n0.682947 0.317053 0.317053 Ti\n0.334974 0.334974 0.995077 Zn\n0.334974 0.995077 0.334974 Zn\n0.995077 0.334974 0.334974 Zn\n0.334974 0.334974 0.334974 Zn\n0.915026 0.915026 0.254923 Zn\n0.915026 0.254923 0.915026 Zn\n0.254923 0.915026 0.915026 Zn\n0.915026 0.915026 0.915026 Zn\n0.125000 0.125000 0.625000 Zn\n0.125000 0.625000 0.125000 Zn\n0.625000 0.125000 0.125000 Zn\n0.125000 0.125000 0.125000 Zn\n0.625000 0.625000 0.125000 C\n0.625000 0.125000 0.625000 C\n0.125000 0.625000 0.625000 C\n0.625000 0.625000 0.625000 C\n",
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"formula_full": "Ti12 Zn12 C4",
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{
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{
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{
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{
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{
"id": "mp-1246116",
"created_at": "2022-09-04T14:46:35.367452Z",
"structure_string": "Mn9 Fe2 N8\n1.0\n7.453558 0.013797 0.237013\n1.110492 3.928033 0.000000\n1.669233 -0.471908 6.258424\nMn Fe N\n9 2 8\ndirect\n0.000000 0.500000 0.500000 Mn\n0.086334 0.956833 0.776663 Mn\n0.913666 0.043167 0.223337 Mn\n0.641625 0.679187 0.424309 Mn\n0.358375 0.320813 0.575691 Mn\n0.803808 0.598097 0.971329 Mn\n0.196192 0.401903 0.028671 Mn\n0.712411 0.143795 0.708854 Mn\n0.287589 0.856205 0.291146 Mn\n0.440601 0.779700 0.819105 Fe\n0.559399 0.220300 0.180895 Fe\n0.198179 0.900911 0.036157 N\n0.801821 0.099089 0.963843 N\n0.355715 0.822142 0.570704 N\n0.644285 0.177858 0.429296 N\n0.716500 0.641750 0.704040 N\n0.283500 0.358250 0.295960 N\n0.087465 0.456267 0.766132 N\n0.912535 0.543733 0.233868 N\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"N"
],
"chemical_system": "Fe-Mn-N",
"density": 6.572155169592212,
"density_atomic": 0.1047069174355389,
"volume": 181.45888032370965,
"volume_molar": 5.751425891901968,
"formula_full": "Mn9 Fe2 N8",
"formula_reduced": "Mn9(FeN4)2",
"formula_anonymous": "A2B8C9",
"energy": -172.77250154,
"energy_per_atom": -9.093289554736842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.88450154,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.0829775,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.998000Z",
"spacegroup": 12
},
{
"id": "mp-1293636",
"created_at": "2022-09-04T14:46:35.406009Z",
"structure_string": "Mn4 Sb4 O16\n1.0\n1.484832 -2.374180 2.800348\n-5.682129 -0.223301 5.624106\n-6.875808 -7.620339 -2.814687\nMn Sb O\n4 4 16\ndirect\n0.499132 0.001736 0.509169 Mn\n0.748574 0.502657 0.739521 Mn\n0.998970 0.002209 0.008583 Mn\n0.252796 0.494312 0.241826 Mn\n0.064833 0.870383 0.314803 Sb\n0.312623 0.374441 0.559001 Sb\n0.560947 0.878368 0.819126 Sb\n0.811962 0.375978 0.055800 Sb\n0.015500 0.969016 0.465254 O\n0.257765 0.484207 0.706432 O\n0.512218 0.975759 0.972169 O\n0.763600 0.472703 0.209206 O\n0.108367 0.783561 0.155904 O\n0.369508 0.260725 0.417399 O\n0.605497 0.789241 0.663068 O\n0.867538 0.264868 0.913176 O\n0.555719 0.888582 0.339006 O\n0.800162 0.399418 0.587133 O\n0.052154 0.895922 0.856386 O\n0.301948 0.396024 0.088308 O\n0.947439 0.105183 0.156072 O\n0.201141 0.597636 0.399970 O\n0.444189 0.111887 0.668829 O\n0.697417 0.605183 0.903859 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"Sb",
"O"
],
"chemical_system": "Mn-O-Sb",
"density": 5.135587315115804,
"density_atomic": 0.07709461392436652,
"volume": 311.3057939889957,
"volume_molar": 7.811363795022059,
"formula_full": "Mn4 Sb4 O16",
"formula_reduced": "MnSbO4",
"formula_anonymous": "ABC4",
"energy": -177.58330033,
"energy_per_atom": -7.399304180416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.91930033,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9991654,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.891000Z",
"spacegroup": 8
},
{
"id": "mp-1189581",
"created_at": "2022-09-04T14:46:35.321830Z",
"structure_string": "Nd4 Ge10 Rh6\n1.0\n6.082506 5.870431 0.000000\n-6.082506 5.870431 0.000000\n0.000000 3.023627 5.238377\nNd Ge Rh\n4 10 6\ndirect\n0.864895 0.595280 0.767910 Nd\n0.404720 0.135105 0.732090 Nd\n0.135105 0.404720 0.232090 Nd\n0.595280 0.864895 0.267910 Nd\n0.065176 0.260653 0.836184 Ge\n0.739347 0.934824 0.663816 Ge\n0.934824 0.739347 0.163816 Ge\n0.260653 0.065176 0.336184 Ge\n0.216711 0.783289 0.750000 Ge\n0.783289 0.216711 0.250000 Ge\n0.504930 0.495070 0.750000 Ge\n0.495070 0.504930 0.250000 Ge\n0.776690 0.223310 0.750000 Ge\n0.223310 0.776690 0.250000 Ge\n0.254447 0.537047 0.614185 Rh\n0.462953 0.745553 0.885815 Rh\n0.745553 0.462953 0.385815 Rh\n0.537047 0.254447 0.114185 Rh\n0.001307 0.998693 0.750000 Rh\n0.998693 0.001307 0.250000 Rh\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nd",
"Ge",
"Rh"
],
"chemical_system": "Ge-Nd-Rh",
"density": 8.526134713653514,
"density_atomic": 0.05346267874921733,
"volume": 374.0927403547431,
"volume_molar": 11.264195698551978,
"formula_full": "Nd4 Ge10 Rh6",
"formula_reduced": "Nd2Ge5Rh3",
"formula_anonymous": "A2B3C5",
"energy": -125.78398524,
"energy_per_atom": -6.289199262,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.78398524,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002963,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.820000Z",
"spacegroup": 15
}
]
}