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{
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{
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"structure_string": "Ba1 Sr1 Hf1 Nb1 O6\n1.0\n0.000000 -4.148742 -4.148742\n4.148742 0.000000 -4.148742\n4.148742 -4.148742 0.000000\nBa Sr Hf Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Nb\n0.748276 0.251724 0.251724 O\n0.251724 0.748276 0.748276 O\n0.748276 0.251724 0.748276 O\n0.251724 0.748276 0.251724 O\n0.748276 0.748276 0.251724 O\n0.251724 0.251724 0.748276 O\n",
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{
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"structure_string": "Y6 Si6 Pd4\n1.0\n2.134098 -5.240249 0.000000\n2.134098 5.240249 0.000000\n0.000000 0.000000 14.153455\nY Si Pd\n6 6 4\ndirect\n0.412976 0.587024 0.389000 Y\n0.587024 0.412976 0.611000 Y\n0.865561 0.134439 0.750000 Y\n0.134439 0.865561 0.250000 Y\n0.412976 0.587024 0.111000 Y\n0.587024 0.412976 0.889000 Y\n0.838560 0.161440 0.250000 Si\n0.161440 0.838560 0.750000 Si\n0.894289 0.105711 0.539019 Si\n0.105711 0.894289 0.460981 Si\n0.105711 0.894289 0.039019 Si\n0.894289 0.105711 0.960981 Si\n0.295253 0.704747 0.594540 Pd\n0.704747 0.295253 0.405460 Pd\n0.704747 0.295253 0.094540 Pd\n0.295253 0.704747 0.905460 Pd\n",
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{
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{
"id": "mp-1187442",
"created_at": "2022-09-04T14:48:15.784908Z",
"structure_string": "Th1 Pd1 O3\n1.0\n4.045796 0.000000 0.000000\n0.000000 4.045796 0.000000\n0.000000 0.000000 4.045796\nTh Pd O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 Pd\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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{
"id": "mp-755813",
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"structure_string": "Sc6 N2 O5\n1.0\n2.211189 5.005777 0.000000\n-2.211189 5.005777 0.000000\n0.000000 1.038067 6.950209\nSc N O\n6 2 5\ndirect\n0.564721 0.564721 0.283891 Sc\n0.291851 0.291851 0.138515 Sc\n0.145861 0.145861 0.577137 Sc\n0.854139 0.854139 0.422863 Sc\n0.708149 0.708149 0.861485 Sc\n0.435279 0.435279 0.716109 Sc\n0.357602 0.357602 0.425483 N\n0.642398 0.642398 0.574517 N\n0.077687 0.077687 0.296454 O\n0.500000 0.500000 0.000000 O\n0.773018 0.773018 0.145435 O\n0.226982 0.226982 0.854565 O\n0.922313 0.922313 0.703546 O\n",
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{
"id": "mp-1186744",
"created_at": "2022-09-04T14:48:22.126292Z",
"structure_string": "Pr5 Mg1\n1.0\n1.876550 -9.252620 0.000000\n1.876550 9.252620 0.000000\n0.000000 0.000000 5.926891\nPr Mg\n5 1\ndirect\n0.007833 0.992167 0.000000 Pr\n0.676905 0.323095 0.000000 Pr\n0.336248 0.663752 0.000000 Pr\n0.553709 0.446291 0.500000 Pr\n0.875454 0.124546 0.500000 Pr\n0.216509 0.783491 0.500000 Mg\n",
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{
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"structure_string": "Li4 Fe8 O16\n1.0\n5.054148 2.940570 0.000000\n-5.054148 2.940570 0.000000\n0.000000 0.087100 9.414802\nLi Fe O\n4 8 16\ndirect\n0.327461 0.667782 0.105574 Li\n0.002018 0.007018 0.003414 Li\n0.007018 0.002018 0.503414 Li\n0.667782 0.327461 0.605574 Li\n0.168463 0.341070 0.787363 Fe\n0.341038 0.657820 0.514438 Fe\n0.660441 0.831062 0.787048 Fe\n0.168604 0.831160 0.786079 Fe\n0.831160 0.168604 0.286079 Fe\n0.657820 0.341038 0.014438 Fe\n0.341070 0.168463 0.287363 Fe\n0.831062 0.660441 0.287048 Fe\n0.175818 0.328028 0.398891 O\n0.475720 0.508491 0.660838 O\n0.329442 0.658959 0.896767 O\n0.003421 0.011164 0.691280 O\n0.011164 0.003421 0.191280 O\n0.672740 0.826484 0.401003 O\n0.042453 0.508279 0.657226 O\n0.488098 0.954328 0.655869 O\n0.837164 0.175158 0.900294 O\n0.175158 0.837164 0.400294 O\n0.508279 0.042453 0.157226 O\n0.954328 0.488098 0.155869 O\n0.658959 0.329442 0.396767 O\n0.328028 0.175818 0.898891 O\n0.508491 0.475720 0.160838 O\n0.826484 0.672740 0.901003 O\n",
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{
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{
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{
"id": "mp-1191793",
"created_at": "2022-09-04T14:48:11.359261Z",
"structure_string": "Nd4 C4 O16\n1.0\n4.989747 0.000000 0.000000\n0.000000 7.357248 0.000000\n0.000000 0.000000 8.454121\nNd C O\n4 4 16\ndirect\n0.250000 0.354549 0.333511 Nd\n0.250000 0.854549 0.166489 Nd\n0.750000 0.645451 0.666489 Nd\n0.750000 0.145451 0.833511 Nd\n0.250000 0.303246 0.679696 C\n0.250000 0.803246 0.820304 C\n0.750000 0.696754 0.320304 C\n0.750000 0.196754 0.179696 C\n0.250000 0.036906 0.399908 O\n0.250000 0.536906 0.100092 O\n0.750000 0.963094 0.600092 O\n0.750000 0.463094 0.899908 O\n0.750000 0.294776 0.305574 O\n0.750000 0.794776 0.194426 O\n0.250000 0.705224 0.694426 O\n0.250000 0.205224 0.805574 O\n0.975231 0.651082 0.386135 O\n0.524769 0.151082 0.113865 O\n0.475231 0.348918 0.613865 O\n0.024769 0.848918 0.886135 O\n0.024769 0.348918 0.613865 O\n0.475231 0.848918 0.886135 O\n0.524769 0.651082 0.386135 O\n0.975231 0.151082 0.113865 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Nd",
"C",
"O"
],
"chemical_system": "C-Nd-O",
"density": 4.7137138709323,
"density_atomic": 0.07733015149471834,
"volume": 310.35759708345074,
"volume_molar": 7.787571398216274,
"formula_full": "Nd4 C4 O16",
"formula_reduced": "NdCO4",
"formula_anonymous": "ABC4",
"energy": -193.78578338,
"energy_per_atom": -8.074407640833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.79378338,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0005087,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:35.735000Z",
"spacegroup": 62
}
]
}