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{
"id": "mp-1522799",
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{
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"formula_full": "Sr1 Nd1 Eu1 Sb1 O6",
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},
{
"id": "mp-1218098",
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"structure_string": "Sr1 Nd1 Fe1 O4\n1.0\n-1.951689 1.951689 6.283324\n1.951689 -1.951689 6.283324\n1.951689 1.951689 -6.283324\nSr Nd Fe O\n1 1 1 4\ndirect\n0.645127 0.645127 0.000000 Sr\n0.361203 0.361203 0.000000 Nd\n0.004836 0.004836 0.000000 Fe\n0.833490 0.833490 0.000000 O\n0.172847 0.172847 0.000000 O\n0.991248 0.491248 0.500000 O\n0.491248 0.991248 0.500000 O\n",
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"formula_full": "Sr1 Nd1 Fe1 O4",
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{
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"structure_string": "Sr2 Nd2 Fe2 Ru2 O12\n1.0\n5.646121 0.000000 0.000000\n0.000000 5.587957 0.000000\n0.000000 5.556487 7.879999\nSr Nd Fe Ru O\n2 2 2 2 12\ndirect\n0.719668 0.753489 0.750224 Sr\n0.280332 0.753489 0.250224 Sr\n0.201672 0.236123 0.749326 Nd\n0.798328 0.236123 0.249326 Nd\n0.254884 0.499607 0.999653 Fe\n0.745116 0.499607 0.499653 Fe\n0.252008 0.999710 0.500516 Ru\n0.747992 0.999710 0.000516 Ru\n0.025889 0.764053 0.461227 O\n0.542655 0.247940 0.044086 O\n0.459604 0.839499 0.955573 O\n0.975318 0.183486 0.539424 O\n0.457345 0.247940 0.544086 O\n0.974111 0.764053 0.961227 O\n0.024682 0.183486 0.039424 O\n0.540396 0.839499 0.455573 O\n0.262011 0.660720 0.750120 O\n0.773528 0.315373 0.749853 O\n0.226472 0.315373 0.249853 O\n0.737989 0.660720 0.250120 O\n",
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"formula_full": "Sr2 Nd2 Fe2 Ru2 O12",
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{
"id": "mp-1218128",
"created_at": "2022-09-04T14:45:39.838061Z",
"structure_string": "Sr2 Nd2 Ga6 O14\n1.0\n5.685449 -5.743005 0.000000\n5.685449 5.743005 0.000000\n0.000000 0.000000 5.352390\nSr Nd Ga O\n2 2 6 14\ndirect\n0.161543 0.838457 0.490237 Sr\n0.838457 0.161543 0.490237 Sr\n0.661624 0.661624 0.512503 Nd\n0.338376 0.338376 0.512503 Nd\n0.358070 0.641930 0.033825 Ga\n0.853822 0.853822 0.966923 Ga\n0.641930 0.358070 0.033825 Ga\n0.146178 0.146178 0.966923 Ga\n0.500000 0.000000 0.996919 Ga\n0.000000 0.500000 0.996919 Ga\n0.417881 0.835176 0.203922 O\n0.903231 0.657716 0.790232 O\n0.582119 0.164824 0.203922 O\n0.096769 0.342284 0.790232 O\n0.342284 0.096769 0.790232 O\n0.835176 0.417881 0.203922 O\n0.657716 0.903231 0.790232 O\n0.164824 0.582119 0.203922 O\n0.000000 0.000000 0.817679 O\n0.500000 0.500000 0.207570 O\n0.371620 0.628380 0.693587 O\n0.848268 0.848268 0.305072 O\n0.628380 0.371620 0.693587 O\n0.151732 0.151732 0.305072 O\n",
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{
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"structure_string": "Sr2 Nd2 Ga2 Cu2 O10\n1.0\n8.245740 3.869779 0.000000\n-8.245740 3.869779 0.000000\n0.000000 3.660471 3.864416\nSr Nd Ga Cu O\n2 2 2 2 10\ndirect\n0.375801 0.098989 0.512108 Sr\n0.098989 0.375801 0.512108 Sr\n0.630618 0.929352 0.467883 Nd\n0.929352 0.630618 0.467883 Nd\n0.313949 0.313949 0.894632 Ga\n0.684218 0.684218 0.029574 Ga\n0.505315 0.004769 0.995103 Cu\n0.004769 0.505315 0.995103 Cu\n0.631207 0.631207 0.718058 O\n0.372499 0.372499 0.483378 O\n0.266418 0.071707 0.109478 O\n0.697451 0.901049 0.986083 O\n0.071707 0.266418 0.109478 O\n0.901049 0.697451 0.986083 O\n0.257827 0.746449 0.495975 O\n0.749135 0.263247 0.992549 O\n0.746449 0.257827 0.495975 O\n0.263247 0.749135 0.992549 O\n",
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{
"id": "mp-1218095",
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"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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{
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"formula_full": "Sr1 Nd1 Hf2 O6",
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{
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{
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},
{
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"structure_string": "Sr1 Nd1 Hf1 Mn1 O6\n1.0\n0.000000 -4.037144 -4.037144\n4.037144 -0.000000 -4.037144\n4.037144 -4.037144 0.000000\nSr Nd Hf Mn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Nd\n0.000000 -0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Mn\n0.747274 0.252726 0.252726 O\n0.252726 0.747274 0.747274 O\n0.747274 0.252726 0.747274 O\n0.252726 0.747274 0.252726 O\n0.747274 0.747274 0.252726 O\n0.252726 0.252726 0.747274 O\n",
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"volume_molar": 7.925079351434003,
"formula_full": "Sr1 Nd1 Hf1 Mn1 O6",
"formula_reduced": "SrNdHfMnO6",
"formula_anonymous": "ABCDE6",
"energy": -87.23015039,
"energy_per_atom": -8.723015039,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.44015038999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.382000Z",
"spacegroup": 216
},
{
"id": "mp-1520248",
"created_at": "2022-09-04T14:46:41.778169Z",
"structure_string": "Sr1 Nd1 Hf1 Ti1 O6\n1.0\n0.000000 -4.035027 -4.035027\n4.035027 -0.000000 -4.035027\n4.035027 -4.035027 -0.000000\nSr Nd Hf Ti O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Nd\n-0.000000 0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Ti\n0.745535 0.254465 0.254465 O\n0.254465 0.745535 0.745535 O\n0.745535 0.254465 0.745535 O\n0.254465 0.745535 0.254465 O\n0.745535 0.745535 0.254465 O\n0.254465 0.254465 0.745535 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Nd",
"Hf",
"Ti",
"O"
],
"chemical_system": "Hf-Nd-O-Sr-Ti",
"density": 7.004197053177097,
"density_atomic": 0.07610806300147249,
"volume": 131.39212332609918,
"volume_molar": 7.912618614250487,
"formula_full": "Sr1 Nd1 Hf1 Ti1 O6",
"formula_reduced": "SrNdHfTiO6",
"formula_anonymous": "ABCDE6",
"energy": -89.66762401,
"energy_per_atom": -8.966762401,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.54562401,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0866117,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.226000Z",
"spacegroup": 216
}
]
}