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{
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"structure_string": "Lu4 Co4 O12\n1.0\n5.067229 0.000000 0.000000\n0.000000 5.450336 0.000000\n0.000000 0.000000 7.305639\nLu Co O\n4 4 12\ndirect\n0.024120 0.579959 0.250000 Lu\n0.475880 0.079959 0.250000 Lu\n0.975880 0.420041 0.750000 Lu\n0.524120 0.920041 0.750000 Lu\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.813224 0.694635 0.556115 O\n0.385229 0.537291 0.750000 O\n0.313224 0.805365 0.056115 O\n0.813224 0.694635 0.943885 O\n0.313224 0.805365 0.443885 O\n0.614771 0.462709 0.250000 O\n0.186776 0.305365 0.056115 O\n0.686776 0.194635 0.556115 O\n0.186776 0.305365 0.443885 O\n0.114771 0.037291 0.750000 O\n0.885229 0.962709 0.250000 O\n0.686776 0.194635 0.943885 O\n",
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{
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"structure_string": "Nd2 Lu2 Se6\n1.0\n2.014581 -6.563219 0.000000\n2.014581 6.563219 0.000000\n0.000000 0.000000 9.968252\nNd Lu Se\n2 2 6\ndirect\n0.251621 0.748379 0.750000 Nd\n0.748379 0.251621 0.250000 Nd\n0.000000 0.000000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.086679 0.913321 0.250000 Se\n0.913321 0.086679 0.750000 Se\n0.643317 0.356683 0.562122 Se\n0.356683 0.643317 0.437878 Se\n0.643317 0.356683 0.937878 Se\n0.356683 0.643317 0.062122 Se\n",
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{
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"formula_full": "Sc2 Ti2 O6",
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"spacegroup": 148
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{
"id": "mp-627439",
"created_at": "2022-09-04T14:42:03.021147Z",
"structure_string": "Mn3 Ga1 N1\n1.0\n3.781397 0.000000 0.000000\n0.000000 3.781397 0.000000\n0.000000 0.000000 3.781397\nMn Ga N\n3 1 1\ndirect\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 N\n",
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"formula_full": "Mn3 Ga1 N1",
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{
"id": "mp-1096927",
"created_at": "2022-09-04T14:42:03.090120Z",
"structure_string": "Cs1 Ca1 Cl3\n1.0\n5.461911 -0.000324 -0.003548\n0.002582 5.462037 0.002731\n0.000571 -0.000279 5.464458\nCs Ca Cl\n1 1 3\ndirect\n0.000654 0.006929 0.002447 Cs\n0.499482 0.511965 0.500546 Ca\n0.999604 0.515483 0.506684 Cl\n0.497665 0.012511 0.499302 Cl\n0.502594 0.513114 0.001022 Cl\n",
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{
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"structure_string": "Pr1 Ga3 Pd1\n1.0\n-2.130507 2.130507 5.416101\n2.130507 -2.130507 5.416101\n2.130507 2.130507 -5.416101\nPr Ga Pd\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Pr\n0.615613 0.615613 0.000000 Ga\n0.384387 0.384387 0.000000 Ga\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Pd\n",
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{
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"structure_string": "Ho4 Ni4 O12\n1.0\n5.184230 0.000000 0.000000\n0.000000 5.658318 0.000000\n0.000000 0.000000 7.407405\nHo Ni O\n4 4 12\ndirect\n0.477146 0.417697 0.750000 Ho\n0.022854 0.917697 0.750000 Ho\n0.522854 0.582303 0.250000 Ho\n0.977146 0.082303 0.250000 Ho\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.696062 0.311860 0.447175 O\n0.803938 0.811860 0.052825 O\n0.303938 0.688140 0.552825 O\n0.196062 0.188140 0.947175 O\n0.196062 0.188140 0.552825 O\n0.303938 0.688140 0.947175 O\n0.803938 0.811860 0.447175 O\n0.696062 0.311860 0.052825 O\n0.109036 0.467342 0.250000 O\n0.390964 0.967342 0.250000 O\n0.890964 0.532658 0.750000 O\n0.609036 0.032658 0.750000 O\n",
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{
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{
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"structure_string": "Li8 Mn8 F24\n1.0\n5.376671 0.000000 0.000000\n0.000000 7.323031 0.000000\n0.000000 0.000000 11.205083\nLi Mn F\n8 8 24\ndirect\n0.135913 0.507183 0.117326 Li\n0.135913 0.992817 0.117326 Li\n0.635913 0.007183 0.382674 Li\n0.635913 0.492817 0.382674 Li\n0.364087 0.507183 0.617326 Li\n0.364087 0.992817 0.617326 Li\n0.864087 0.007183 0.882674 Li\n0.864087 0.492817 0.882674 Li\n0.671983 0.750000 0.173492 Mn\n0.647097 0.250000 0.100266 Mn\n0.147097 0.750000 0.399734 Mn\n0.171983 0.250000 0.326508 Mn\n0.828017 0.750000 0.673492 Mn\n0.852903 0.250000 0.600266 Mn\n0.352903 0.750000 0.899734 Mn\n0.328017 0.250000 0.826508 Mn\n0.770523 0.544137 0.049668 F\n0.770523 0.955863 0.049668 F\n0.302341 0.750000 0.090389 F\n0.020900 0.250000 0.152158 F\n0.447067 0.427486 0.220134 F\n0.447067 0.072514 0.220134 F\n0.947067 0.927486 0.279866 F\n0.947067 0.572514 0.279866 F\n0.520900 0.750000 0.347842 F\n0.802341 0.250000 0.409611 F\n0.270523 0.044137 0.450332 F\n0.270523 0.455863 0.450332 F\n0.729477 0.544137 0.549668 F\n0.729477 0.955863 0.549668 F\n0.197659 0.750000 0.590389 F\n0.479100 0.250000 0.652158 F\n0.052933 0.072514 0.720134 F\n0.052933 0.427486 0.720134 F\n0.552933 0.572514 0.779866 F\n0.552933 0.927486 0.779866 F\n0.979100 0.750000 0.847842 F\n0.697659 0.250000 0.909611 F\n0.229477 0.044137 0.950332 F\n0.229477 0.455863 0.950332 F\n",
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{
"id": "mp-5537",
"created_at": "2022-09-04T14:42:11.296178Z",
"structure_string": "Nb8 Ag8 O24\n1.0\n5.670564 0.000000 0.000000\n0.000000 5.747751 0.000000\n0.000000 0.000000 15.762602\nNb Ag O\n8 8 24\ndirect\n0.242406 0.214532 0.124993 Nb\n0.242406 0.285468 0.875007 Nb\n0.757594 0.714532 0.375007 Nb\n0.757594 0.785468 0.624993 Nb\n0.757594 0.785468 0.875007 Nb\n0.757594 0.714532 0.124993 Nb\n0.242406 0.285468 0.624993 Nb\n0.242406 0.214532 0.375007 Nb\n0.740286 0.250000 0.000000 Ag\n0.259714 0.750000 0.500000 Ag\n0.259714 0.750000 0.000000 Ag\n0.740286 0.250000 0.500000 Ag\n0.735179 0.215783 0.250000 Ag\n0.735179 0.284217 0.750000 Ag\n0.264821 0.715783 0.250000 Ag\n0.264821 0.784217 0.750000 Ag\n0.805059 0.725733 0.750000 O\n0.805059 0.774267 0.250000 O\n0.194941 0.225733 0.750000 O\n0.194941 0.274267 0.250000 O\n0.546418 0.462491 0.359699 O\n0.546418 0.037509 0.640301 O\n0.453582 0.962491 0.140301 O\n0.453582 0.537509 0.859699 O\n0.453582 0.537509 0.640301 O\n0.453582 0.962491 0.359699 O\n0.546418 0.037509 0.859699 O\n0.546418 0.462491 0.140301 O\n0.958961 0.043482 0.390332 O\n0.958961 0.456518 0.609668 O\n0.041039 0.543482 0.109668 O\n0.041039 0.956518 0.890332 O\n0.311232 0.250000 0.000000 O\n0.688768 0.750000 0.500000 O\n0.688768 0.750000 0.000000 O\n0.311232 0.250000 0.500000 O\n0.958961 0.043482 0.109668 O\n0.958961 0.456518 0.890332 O\n0.041039 0.543482 0.390332 O\n0.041039 0.956518 0.609668 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Nb",
"Ag",
"O"
],
"chemical_system": "Ag-Nb-O",
"density": 6.432648662768679,
"density_atomic": 0.07785883109921811,
"volume": 513.7503278083724,
"volume_molar": 7.734691973895402,
"formula_full": "Nb8 Ag8 O24",
"formula_reduced": "NbAgO3",
"formula_anonymous": "ABC3",
"energy": -309.51267373,
"energy_per_atom": -7.73781684325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -293.02467373,
"band_gap": 1.7878999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002005,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.333000Z",
"spacegroup": 57
}
]
}