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{
"id": "mp-1184751",
"created_at": "2022-09-04T14:46:35.315388Z",
"structure_string": "In1 Si1 O3\n1.0\n3.663019 0.000000 0.000000\n0.000000 3.663019 0.000000\n0.000000 0.000000 3.663019\nIn Si O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "In1 Si1 O3",
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{
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"spacegroup": 160
},
{
"id": "mp-1209982",
"created_at": "2022-09-04T14:46:35.317363Z",
"structure_string": "Na2 Mo2 O6 F2\n1.0\n3.760762 0.000000 0.000000\n0.000000 6.657781 0.000000\n0.000000 2.490334 6.875860\nNa Mo O F\n2 2 6 2\ndirect\n0.250000 0.911275 0.704903 Na\n0.750000 0.088725 0.295097 Na\n0.250000 0.603107 0.286021 Mo\n0.750000 0.396893 0.713979 Mo\n0.250000 0.362131 0.239739 O\n0.750000 0.637869 0.760261 O\n0.250000 0.790683 0.054783 O\n0.750000 0.209317 0.945217 O\n0.250000 0.410678 0.627501 O\n0.750000 0.589322 0.372499 O\n0.250000 0.864098 0.400343 F\n0.750000 0.135902 0.599657 F\n",
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"elements": [
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"chemical_system": "F-Mo-Na-O",
"density": 3.5866393456684893,
"density_atomic": 0.06970258188011794,
"volume": 172.16005026383243,
"volume_molar": 8.639767132812283,
"formula_full": "Na2 Mo2 O6 F2",
"formula_reduced": "NaMoO3F",
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"energy": -85.28695856,
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"spacegroup": 11
},
{
"id": "mp-1189601",
"created_at": "2022-09-04T14:46:42.592414Z",
"structure_string": "Tm4 Si10 Ni6\n1.0\n-2.798966 4.811172 5.495988\n2.798966 -4.811172 5.495988\n2.798966 4.811172 -5.495988\nTm Si Ni\n4 10 6\ndirect\n0.867033 0.630189 0.236844 Tm\n0.132967 0.369811 0.763156 Tm\n0.393346 0.130189 0.263156 Tm\n0.606654 0.869811 0.736844 Tm\n0.500000 0.750000 0.250000 Si\n0.500000 0.250000 0.750000 Si\n0.236375 0.986375 0.750000 Si\n0.763625 0.513625 0.750000 Si\n0.763625 0.013625 0.250000 Si\n0.236375 0.486375 0.250000 Si\n0.042266 0.891144 0.151123 Si\n0.957734 0.108856 0.848877 Si\n0.740021 0.391144 0.348877 Si\n0.259979 0.608856 0.651123 Si\n0.000000 0.750000 0.750000 Ni\n0.000000 0.250000 0.250000 Ni\n0.250136 0.866404 0.383731 Ni\n0.749864 0.133596 0.616269 Ni\n0.482673 0.366404 0.116269 Ni\n0.517327 0.633596 0.883731 Ni\n",
"nsites": 20,
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"elements": [
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"density": 7.340949933100688,
"density_atomic": 0.06755783481909816,
"volume": 296.04264336704483,
"volume_molar": 8.914052346594122,
"formula_full": "Tm4 Si10 Ni6",
"formula_reduced": "Tm2Si5Ni3",
"formula_anonymous": "A2B3C5",
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"updated_at": "2021-11-28T01:37:43.912000Z",
"spacegroup": 72
},
{
"id": "mp-1214140",
"created_at": "2022-09-04T14:46:35.263724Z",
"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",
"nsites": 80,
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"elements": [
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"As",
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],
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"density": 3.886242243539529,
"density_atomic": 0.07992976052709214,
"volume": 1000.8787649611944,
"volume_molar": 7.534291007864086,
"formula_full": "Ca12 Mg8 As12 O48",
"formula_reduced": "Ca3Mg2(AsO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -538.12342554,
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"spacegroup": 230
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{
"id": "mp-9263",
"created_at": "2022-09-04T14:46:35.956924Z",
"structure_string": "K1 Er1 Te2\n1.0\n8.345229 -2.234582 0.000000\n8.345229 2.234582 0.000000\n7.746880 0.000000 3.823878\nK Er Te\n1 1 2\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Er\n0.264447 0.264447 0.264447 Te\n0.735553 0.735553 0.735553 Te\n",
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],
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"formula_full": "K1 Er1 Te2",
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"spacegroup": 166
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{
"id": "mp-1218095",
"created_at": "2022-09-04T14:46:36.877962Z",
"structure_string": "Sr1 Nd1 Ga1 O4\n1.0\n-1.933838 1.933838 6.262103\n1.933838 -1.933838 6.262103\n1.933838 1.933838 -6.262103\nSr Nd Ga O\n1 1 1 4\ndirect\n0.643838 0.643838 0.000000 Sr\n0.360209 0.360209 0.000000 Nd\n0.005314 0.005314 0.000000 Ga\n0.992127 0.492127 0.500000 O\n0.492127 0.992127 0.500000 O\n0.835022 0.835022 0.000000 O\n0.171363 0.171363 0.000000 O\n",
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"volume": 93.67428303630872,
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"formula_full": "Sr1 Nd1 Ga1 O4",
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"energy": -50.7458862,
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{
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"structure_string": "Rb2 Na1 Sb1 Br6\n1.0\n0.000000 5.731248 5.731248\n5.731248 0.000000 5.731248\n5.731248 5.731248 0.000000\nRb Na Sb Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sb\n0.754805 0.245195 0.245195 Br\n0.245195 0.245195 0.754805 Br\n0.245195 0.754805 0.754805 Br\n0.245195 0.754805 0.245195 Br\n0.754805 0.245195 0.754805 Br\n0.754805 0.754805 0.245195 Br\n",
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"elements": [
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"volume": 376.51094030607504,
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"formula_full": "Rb2 Na1 Sb1 Br6",
"formula_reduced": "Rb2NaSbBr6",
"formula_anonymous": "ABC2D6",
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{
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"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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{
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"structure_string": "Zn2 W4 O14\n1.0\n7.109367 0.000000 0.000000\n0.000000 6.300876 0.000000\n0.000000 2.307299 7.895437\nZn W O\n2 4 14\ndirect\n0.161287 0.113751 0.347024 Zn\n0.661287 0.886249 0.652976 Zn\n0.146693 0.899575 0.786882 W\n0.646693 0.100425 0.213118 W\n0.679812 0.353380 0.778184 W\n0.179812 0.646620 0.221816 W\n0.363378 0.594086 0.366849 O\n0.863378 0.405914 0.633151 O\n0.748688 0.037261 0.425241 O\n0.248688 0.962739 0.574759 O\n0.030643 0.401564 0.272928 O\n0.530643 0.598436 0.727072 O\n0.411910 0.202156 0.227887 O\n0.911910 0.797844 0.772113 O\n0.054729 0.891033 0.242410 O\n0.554729 0.108967 0.757590 O\n0.259957 0.704091 0.988975 O\n0.759957 0.295909 0.011025 O\n0.117846 0.147082 0.838391 O\n0.617846 0.852918 0.161609 O\n",
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"updated_at": "2021-11-28T01:37:43.182000Z",
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},
{
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"created_at": "2022-09-04T14:46:37.732883Z",
"structure_string": "Na1 Li1 Mg14 O15\n1.0\n8.546532 0.000000 0.000000\n0.000000 8.631019 0.000000\n0.000000 0.000000 4.270028\nNa Li Mg O\n1 1 14 15\ndirect\n0.994638 0.500000 -0.000000 Na\n0.995077 -0.000000 -0.000000 Li\n0.502889 -0.000000 -0.000000 Mg\n0.518202 0.500000 -0.000000 Mg\n0.001077 0.243816 0.500000 Mg\n0.001077 0.756184 0.500000 Mg\n0.499164 0.250064 0.500000 Mg\n0.499164 0.749936 0.500000 Mg\n0.242685 -0.000000 0.500000 Mg\n0.243986 0.500000 0.500000 Mg\n0.759165 -0.000000 0.500000 Mg\n0.764039 0.500000 0.500000 Mg\n0.240822 0.222887 -0.000000 Mg\n0.240822 0.777113 0.000000 Mg\n0.761880 0.246322 -0.000000 Mg\n0.761880 0.753678 -0.000000 Mg\n0.263732 -0.000000 -0.000000 O\n0.738702 -0.000000 -0.000000 O\n0.741995 0.500000 -0.000000 O\n0.250399 0.258642 0.500000 O\n0.250399 0.741358 0.500000 O\n0.748433 0.253173 0.500000 O\n0.748433 0.746827 0.500000 O\n0.002807 -0.000000 0.500000 O\n0.013612 0.500000 0.500000 O\n0.496927 -0.000000 0.500000 O\n0.482123 0.500000 0.500000 O\n0.006627 0.243259 -0.000000 O\n0.006627 0.756741 -0.000000 O\n0.486309 0.261242 -0.000000 O\n0.486309 0.738758 -0.000000 O\n",
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"elements": [
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],
"chemical_system": "Li-Mg-Na-O",
"density": 3.216864175057331,
"density_atomic": 0.09841900617965474,
"volume": 314.9798113528233,
"volume_molar": 6.118879872661122,
"formula_full": "Na1 Li1 Mg14 O15",
"formula_reduced": "NaLiMg14O15",
"formula_anonymous": "ABC14D15",
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"energy_per_atom": -6.03275402,
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},
{
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"structure_string": "Cs2 Lu1 Ag1 Cl6\n1.0\n0.000000 5.385252 5.385252\n5.385252 0.000000 5.385252\n5.385252 5.385252 0.000000\nCs Lu Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Ag\n0.759345 0.240655 0.240655 Cl\n0.240655 0.240655 0.759345 Cl\n0.240655 0.759345 0.759345 Cl\n0.240655 0.759345 0.240655 Cl\n0.759345 0.240655 0.759345 Cl\n0.759345 0.759345 0.240655 Cl\n",
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],
"chemical_system": "Ag-Cl-Cs-Lu",
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"density_atomic": 0.032014882503022514,
"volume": 312.3547306180463,
"volume_molar": 18.810441548337568,
"formula_full": "Cs2 Lu1 Ag1 Cl6",
"formula_reduced": "Cs2LuAgCl6",
"formula_anonymous": "ABC2D6",
"energy": -42.41164316,
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"updated_at": "2021-11-28T01:37:44.131000Z",
"spacegroup": 225
}
]
}