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{
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{
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{
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{
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"structure_string": "Mg4 Se4 O12\n1.0\n5.072248 0.000000 0.000000\n0.000000 5.989901 0.000000\n0.000000 0.000000 7.778579\nMg Se O\n4 4 12\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.981917 0.021972 0.250000 Se\n0.481917 0.478028 0.750000 Se\n0.518083 0.521972 0.250000 Se\n0.018083 0.978028 0.750000 Se\n0.859339 0.183137 0.421317 O\n0.359339 0.316863 0.578683 O\n0.640661 0.683137 0.078683 O\n0.140661 0.816863 0.921317 O\n0.140661 0.816863 0.578683 O\n0.640661 0.683137 0.421317 O\n0.359339 0.316863 0.921317 O\n0.859339 0.183137 0.078683 O\n0.321416 0.071025 0.250000 O\n0.821416 0.428975 0.750000 O\n0.178584 0.571025 0.250000 O\n0.678584 0.928975 0.750000 O\n",
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{
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"created_at": "2022-09-04T14:46:27.025344Z",
"structure_string": "Sr2 Nb8 O12\n1.0\n4.215869 0.000000 0.000000\n0.000000 4.215869 0.000000\n0.000000 0.000000 16.412474\nSr Nb O\n2 8 12\ndirect\n0.500000 0.500000 0.875498 Sr\n0.500000 0.500000 0.124502 Sr\n0.000000 0.500000 0.368502 Nb\n0.500000 0.000000 0.631498 Nb\n0.000000 0.000000 0.000000 Nb\n0.000000 0.000000 0.247712 Nb\n0.000000 0.000000 0.752288 Nb\n0.500000 0.000000 0.368502 Nb\n0.000000 0.500000 0.631498 Nb\n0.000000 0.000000 0.500000 Nb\n0.000000 0.500000 0.762020 O\n0.000000 0.000000 0.119723 O\n0.500000 0.000000 0.762020 O\n0.000000 0.000000 0.880277 O\n0.500000 0.500000 0.629934 O\n0.000000 0.500000 0.237980 O\n0.500000 0.500000 0.370066 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.237980 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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{
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"structure_string": "Zr2 Fe12 P7\n1.0\n4.421802 -7.658785 0.000000\n4.421802 7.658785 0.000000\n0.000000 0.000000 3.596270\nZr Fe P\n2 12 7\ndirect\n0.000000 0.000000 0.000000 Zr\n0.333333 0.666667 0.500000 Zr\n0.096482 0.394714 0.000000 Fe\n0.298232 0.903518 0.000000 Fe\n0.605286 0.701768 0.000000 Fe\n0.822348 0.609072 0.000000 Fe\n0.786724 0.177652 0.000000 Fe\n0.390928 0.213276 0.000000 Fe\n0.051209 0.770015 0.500000 Fe\n0.718807 0.948791 0.500000 Fe\n0.229985 0.281193 0.500000 Fe\n0.882762 0.430229 0.500000 Fe\n0.547467 0.117238 0.500000 Fe\n0.569771 0.452533 0.500000 Fe\n0.079732 0.632104 0.000000 P\n0.552372 0.920268 0.000000 P\n0.367896 0.447628 0.000000 P\n0.780710 0.737058 0.500000 P\n0.956348 0.219290 0.500000 P\n0.262942 0.043652 0.500000 P\n0.666667 0.333333 0.000000 P\n",
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{
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{
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{
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{
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"structure_string": "Ca4 Cu4 Si16 O40\n1.0\n7.376571 0.000000 0.000000\n0.000000 7.376571 0.000000\n0.000000 0.000000 15.434723\nCa Cu Si O\n4 4 16 40\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.583901 Cu\n0.000000 0.500000 0.916099 Cu\n0.000000 0.500000 0.416099 Cu\n0.500000 0.000000 0.083901 Cu\n0.176070 0.251892 0.647980 Si\n0.823930 0.748108 0.647980 Si\n0.251892 0.176070 0.852020 Si\n0.751892 0.323930 0.647980 Si\n0.248108 0.676070 0.647980 Si\n0.323930 0.751892 0.852020 Si\n0.676070 0.248108 0.852020 Si\n0.748108 0.823930 0.852020 Si\n0.323930 0.248108 0.352020 Si\n0.676070 0.751892 0.352020 Si\n0.248108 0.323930 0.147980 Si\n0.748108 0.176070 0.352020 Si\n0.251892 0.823930 0.352020 Si\n0.176070 0.748108 0.147980 Si\n0.823930 0.251892 0.147980 Si\n0.751892 0.676070 0.147980 Si\n0.254918 0.101163 0.582704 O\n0.745082 0.898837 0.582704 O\n0.101163 0.254918 0.917296 O\n0.601163 0.245082 0.582704 O\n0.398837 0.754918 0.582704 O\n0.245082 0.601163 0.917296 O\n0.754918 0.398837 0.917296 O\n0.898837 0.745082 0.917296 O\n0.245082 0.398837 0.417296 O\n0.754918 0.601163 0.417296 O\n0.398837 0.245082 0.082704 O\n0.898837 0.254918 0.417296 O\n0.101163 0.745082 0.417296 O\n0.254918 0.898837 0.082704 O\n0.745082 0.101163 0.082704 O\n0.247245 0.043498 0.373045 O\n0.601163 0.754918 0.082704 O\n0.747245 0.543498 0.626955 O\n0.456502 0.252755 0.873045 O\n0.956502 0.247245 0.626955 O\n0.043498 0.752755 0.626955 O\n0.247245 0.956502 0.873045 O\n0.752755 0.043498 0.873045 O\n0.543498 0.747245 0.873045 O\n0.710159 0.710159 0.250000 O\n0.789841 0.210159 0.250000 O\n0.210159 0.789841 0.250000 O\n0.289841 0.289841 0.250000 O\n0.789841 0.789841 0.750000 O\n0.710159 0.289841 0.750000 O\n0.289841 0.710159 0.750000 O\n0.210159 0.210159 0.750000 O\n0.956502 0.752755 0.126955 O\n0.747245 0.456502 0.126955 O\n0.252755 0.543498 0.126955 O\n0.456502 0.747245 0.373045 O\n0.543498 0.252755 0.373045 O\n0.043498 0.247245 0.126955 O\n0.752755 0.956502 0.373045 O\n0.252755 0.456502 0.626955 O\n",
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"elements": [
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],
"chemical_system": "Ca-Cu-O-Si",
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"density_atomic": 0.07620300196589852,
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"formula_full": "Ca4 Cu4 Si16 O40",
"formula_reduced": "CaCu(Si2O5)2",
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"energy_uncorrected": -474.10104652,
"band_gap": 1.0521000000000005,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.980000Z",
"spacegroup": 130
},
{
"id": "mp-20090",
"created_at": "2022-09-04T14:46:26.980840Z",
"structure_string": "Pr4 Co4 O12\n1.0\n5.485056 0.000000 0.000000\n0.000000 5.522605 0.000000\n0.000000 0.000000 7.721372\nPr Co O\n4 4 12\ndirect\n0.010237 0.957502 0.750000 Pr\n0.489763 0.457502 0.750000 Pr\n0.510237 0.542498 0.250000 Pr\n0.989763 0.042498 0.250000 Pr\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.718167 0.282564 0.459434 O\n0.781833 0.782564 0.040566 O\n0.218167 0.217436 0.540566 O\n0.281833 0.717436 0.959434 O\n0.281833 0.717436 0.540566 O\n0.218167 0.217436 0.959434 O\n0.781833 0.782564 0.459434 O\n0.718167 0.282564 0.040566 O\n0.075829 0.488512 0.250000 O\n0.424171 0.988512 0.250000 O\n0.575829 0.011488 0.750000 O\n0.924171 0.511488 0.750000 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Co-O-Pr",
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"volume": 233.8942385200255,
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"formula_full": "Pr4 Co4 O12",
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"total_magnetization": 2.19e-05,
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"updated_at": "2021-11-28T01:37:41.967000Z",
"spacegroup": 62
}
]
}