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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:42:45.499083Z",
"structure_string": "Na2 Sb2 O24\n1.0\n0.000000 6.342226 6.342226\n6.342226 0.000000 6.342226\n6.342226 6.342226 0.000000\nNa Sb O\n2 2 24\ndirect\n0.000000 0.000000 0.000000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Sb\n0.750000 0.750000 0.750000 Sb\n0.927703 0.300908 0.300908 O\n0.300908 0.927703 0.470482 O\n0.300908 0.470482 0.927703 O\n0.300908 0.927703 0.300908 O\n0.322297 0.949092 0.779518 O\n0.322297 0.949092 0.949092 O\n0.470482 0.300908 0.300908 O\n0.470482 0.300908 0.927703 O\n0.949092 0.322297 0.949092 O\n0.949092 0.322297 0.779518 O\n0.927703 0.300908 0.470482 O\n0.949092 0.779518 0.949092 O\n0.949092 0.779518 0.322297 O\n0.300908 0.470482 0.300908 O\n0.779518 0.949092 0.322297 O\n0.779518 0.949092 0.949092 O\n0.300908 0.300908 0.927703 O\n0.470482 0.927703 0.300908 O\n0.300908 0.300908 0.470482 O\n0.927703 0.470482 0.300908 O\n0.779518 0.322297 0.949092 O\n0.949092 0.949092 0.322297 O\n0.322297 0.779518 0.949092 O\n0.949092 0.949092 0.779518 O\n",
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{
"id": "mp-1178269",
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"structure_string": "Fe10 O4 F16\n1.0\n4.789243 0.000000 0.000000\n0.000000 4.790644 0.000000\n0.000000 0.000000 16.058252\nFe O F\n10 4 16\ndirect\n0.982239 0.731785 0.901038 Fe\n0.982239 0.731785 0.098962 Fe\n0.010621 0.745070 0.306336 Fe\n0.029923 0.720000 0.500000 Fe\n0.010621 0.745070 0.693664 Fe\n0.529923 0.280000 0.000000 Fe\n0.482239 0.268215 0.401038 Fe\n0.510621 0.254930 0.193664 Fe\n0.482239 0.268215 0.598962 Fe\n0.510621 0.254930 0.806336 Fe\n0.196936 0.553398 0.405784 O\n0.196936 0.553398 0.594216 O\n0.696936 0.446602 0.905784 O\n0.696936 0.446602 0.094216 O\n0.199141 0.548243 0.000000 F\n0.196759 0.554720 0.197515 F\n0.196759 0.554720 0.802485 F\n0.696759 0.445280 0.302485 F\n0.699141 0.451757 0.500000 F\n0.696759 0.445280 0.697515 F\n0.290400 0.039306 0.908886 F\n0.290400 0.039306 0.091114 F\n0.309364 0.059234 0.300022 F\n0.298298 0.050679 0.500000 F\n0.309364 0.059234 0.699978 F\n0.798298 0.949321 0.000000 F\n0.790400 0.960694 0.408886 F\n0.809364 0.940766 0.199978 F\n0.809364 0.940766 0.800022 F\n0.790400 0.960694 0.591114 F\n",
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{
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"structure_string": "Sr1 U1\n1.0\n11.430274 -1.720671 0.000000\n11.430274 1.720671 0.000000\n11.171251 0.000000 2.969012\nSr U\n1 1\ndirect\n0.890173 0.890173 0.890173 Sr\n0.647827 0.647827 0.647827 U\n",
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{
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"structure_string": "Hg2 C12 S8 N4\n1.0\n3.857488 9.164611 0.000000\n-3.857488 9.164611 0.000000\n0.000000 4.181291 9.364537\nHg C S N\n2 12 8 4\ndirect\n0.000000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.090670 0.694215 0.390729 C\n0.305785 0.909330 0.109271 C\n0.909330 0.305785 0.609271 C\n0.694215 0.090670 0.890729 C\n0.346977 0.341256 0.332433 C\n0.658744 0.653023 0.167567 C\n0.653023 0.658744 0.667567 C\n0.341256 0.346977 0.832433 C\n0.163580 0.435100 0.288081 C\n0.564900 0.836420 0.211919 C\n0.836420 0.564900 0.711919 C\n0.435100 0.163580 0.788081 C\n0.234817 0.664069 0.471007 S\n0.335931 0.765183 0.028993 S\n0.765183 0.335931 0.528993 S\n0.664069 0.234817 0.971007 S\n0.872273 0.884099 0.358985 S\n0.115901 0.127727 0.141015 S\n0.127727 0.115901 0.641015 S\n0.884099 0.872273 0.858985 S\n0.182932 0.521227 0.346150 N\n0.478773 0.817068 0.153850 N\n0.817068 0.478773 0.653850 N\n0.521227 0.182932 0.846150 N\n",
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:04.740000Z",
"spacegroup": 62
},
{
"id": "mp-554240",
"created_at": "2022-09-04T14:42:42.178443Z",
"structure_string": "Na2 Ca8 B6 O18\n1.0\n3.269756 -5.687057 0.000000\n3.269756 5.687057 0.000000\n0.000000 0.000000 10.777380\nNa Ca B O\n2 8 6 18\ndirect\n0.536191 0.386465 0.250000 Na\n0.386465 0.536191 0.750000 Na\n0.177309 0.605440 0.472097 Ca\n0.605440 0.177309 0.527903 Ca\n0.177309 0.605440 0.027903 Ca\n0.605440 0.177309 0.972097 Ca\n0.032738 0.032738 0.500000 Ca\n0.032738 0.032738 0.000000 Ca\n0.608438 0.907689 0.250000 Ca\n0.907689 0.608438 0.750000 Ca\n0.168049 0.924453 0.250000 B\n0.924453 0.168049 0.750000 B\n0.011776 0.356148 0.250000 B\n0.356148 0.011776 0.750000 B\n0.607680 0.607680 0.500000 B\n0.607680 0.607680 0.000000 B\n0.246263 0.529101 0.250000 O\n0.529101 0.246263 0.750000 O\n0.397008 0.397008 0.500000 O\n0.397008 0.397008 0.000000 O\n0.609946 0.815463 0.471296 O\n0.815463 0.609946 0.528704 O\n0.609946 0.815463 0.028704 O\n0.815463 0.609946 0.971296 O\n0.299502 0.976164 0.361007 O\n0.976164 0.299502 0.638993 O\n0.299502 0.976164 0.138993 O\n0.976164 0.299502 0.861007 O\n0.887859 0.268743 0.361140 O\n0.268743 0.887859 0.638860 O\n0.887859 0.268743 0.138860 O\n0.268743 0.887859 0.861140 O\n0.931167 0.842697 0.250000 O\n0.842697 0.931167 0.750000 O\n",
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"nelements": 4,
"elements": [
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"B",
"O"
],
"chemical_system": "B-Ca-Na-O",
"density": 2.9806355110409926,
"density_atomic": 0.08482674432333463,
"volume": 400.8169860958236,
"volume_molar": 7.099342086082389,
"formula_full": "Na2 Ca8 B6 O18",
"formula_reduced": "NaCa4(BO3)3",
"formula_anonymous": "AB3C4D9",
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"energy_per_atom": -7.495176574705883,
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"formation_energy": null,
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"energy_uncorrected": -242.47000354,
"band_gap": 4.0868,
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"total_magnetization": 0.0013954,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.410000Z",
"spacegroup": 40
},
{
"id": "mp-755041",
"created_at": "2022-09-04T14:42:41.259687Z",
"structure_string": "Tm4 Mn4 O14\n1.0\n0.000000 4.969216 4.969216\n4.969216 0.000000 4.969216\n4.969216 4.969216 0.000000\nTm Mn O\n4 4 14\ndirect\n0.125000 0.625000 0.125000 Tm\n0.125000 0.125000 0.625000 Tm\n0.625000 0.125000 0.125000 Tm\n0.125000 0.125000 0.125000 Tm\n0.625000 0.625000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.625000 0.125000 Mn\n0.625000 0.125000 0.625000 Mn\n0.293087 0.706913 0.706913 O\n0.543087 0.956913 0.956913 O\n0.706913 0.706913 0.293087 O\n0.293087 0.293087 0.706913 O\n0.000000 0.000000 0.000000 O\n0.293087 0.706913 0.293087 O\n0.706913 0.293087 0.706913 O\n0.956913 0.543087 0.956913 O\n0.543087 0.543087 0.956913 O\n0.956913 0.956913 0.543087 O\n0.250000 0.250000 0.250000 O\n0.543087 0.956913 0.543087 O\n0.706913 0.293087 0.293087 O\n0.956913 0.543087 0.543087 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-O-Tm",
"density": 7.5748154573907085,
"density_atomic": 0.08964561695460922,
"volume": 245.4107712944782,
"volume_molar": 6.717719130706887,
"formula_full": "Tm4 Mn4 O14",
"formula_reduced": "Tm2Mn2O7",
"formula_anonymous": "A2B2C7",
"energy": -188.28769034,
"energy_per_atom": -8.55853137909091,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -171.99769034,
"band_gap": 0.9966,
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"is_magnetic": true,
"total_magnetization": 12.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.526000Z",
"spacegroup": 227
}
]
}