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{
"id": "mp-754491",
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"structure_string": "Fe4 Hg2 O8\n1.0\n4.472531 -0.001024 4.448000\n0.000378 4.454869 -4.449401\n-4.472512 4.453448 -0.001043\nFe Hg O\n4 2 8\ndirect\n0.000076 0.500214 0.999750 Fe\n0.500176 0.500198 0.499930 Fe\n0.999983 0.999815 0.499961 Fe\n0.999774 0.499834 0.500162 Fe\n0.374911 0.124923 0.125115 Hg\n0.624950 0.874966 0.875080 Hg\n0.809782 0.270491 0.268735 O\n0.231282 0.270501 0.690241 O\n0.229493 0.268860 0.270488 O\n0.229500 0.690169 0.270538 O\n0.770563 0.309845 0.729464 O\n0.770568 0.731318 0.729437 O\n0.190141 0.729448 0.731210 O\n0.768801 0.729417 0.309889 O\n",
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{
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"structure_string": "Fe12 Mo12 N4\n1.0\n0.000000 5.517761 5.517761\n5.517761 0.000000 5.517761\n5.517761 5.517761 0.000000\nFe Mo N\n12 12 4\ndirect\n0.125000 0.625000 0.625000 Fe\n0.625000 0.125000 0.625000 Fe\n0.625000 0.625000 0.125000 Fe\n0.625000 0.625000 0.625000 Fe\n0.731144 0.422952 0.422952 Fe\n0.422952 0.731144 0.422952 Fe\n0.422952 0.422952 0.731144 Fe\n0.422952 0.422952 0.422952 Fe\n0.518856 0.827048 0.827048 Fe\n0.827048 0.518856 0.827048 Fe\n0.827048 0.827048 0.518856 Fe\n0.827048 0.827048 0.827048 Fe\n0.797779 0.797779 0.202221 Mo\n0.202221 0.202221 0.797779 Mo\n0.797779 0.202221 0.797779 Mo\n0.202221 0.797779 0.202221 Mo\n0.202221 0.797779 0.797779 Mo\n0.797779 0.202221 0.202221 Mo\n0.452221 0.452221 0.047779 Mo\n0.047779 0.047779 0.452221 Mo\n0.452221 0.047779 0.452221 Mo\n0.047779 0.452221 0.047779 Mo\n0.047779 0.452221 0.452221 Mo\n0.452221 0.047779 0.047779 Mo\n0.625000 0.125000 0.125000 N\n0.125000 0.625000 0.125000 N\n0.125000 0.125000 0.625000 N\n0.125000 0.125000 0.125000 N\n",
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"formula_full": "Fe12 Mo12 N4",
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{
"id": "mp-7640",
"created_at": "2022-09-04T14:40:53.030055Z",
"structure_string": "Sc4 Si4 O14\n1.0\n0.000000 4.686320 4.686320\n4.686320 0.000000 4.686320\n4.686320 4.686320 0.000000\nSc Si O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 Sc\n0.625000 0.125000 0.625000 Sc\n0.125000 0.625000 0.625000 Sc\n0.625000 0.625000 0.625000 Sc\n0.125000 0.125000 0.625000 Si\n0.125000 0.625000 0.125000 Si\n0.625000 0.125000 0.125000 Si\n0.125000 0.125000 0.125000 Si\n0.449315 0.050685 0.449315 O\n0.199315 0.800685 0.199315 O\n0.449315 0.449315 0.050685 O\n0.050685 0.449315 0.449315 O\n0.449315 0.050685 0.050685 O\n0.050685 0.050685 0.449315 O\n0.800685 0.800685 0.199315 O\n0.199315 0.199315 0.800685 O\n0.750000 0.750000 0.750000 O\n0.500000 0.500000 0.500000 O\n0.050685 0.449315 0.050685 O\n0.800685 0.199315 0.199315 O\n0.199315 0.800685 0.800685 O\n0.800685 0.199315 0.800685 O\n",
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"formula_full": "Sc4 Si4 O14",
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{
"id": "mp-1718",
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"structure_string": "Zr2 Fe4\n1.0\n0.000000 3.524975 3.524975\n3.524975 0.000000 3.524975\n3.524975 3.524975 0.000000\nZr Fe\n2 4\ndirect\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Zr\n0.625000 0.625000 0.125000 Fe\n0.625000 0.125000 0.625000 Fe\n0.625000 0.625000 0.625000 Fe\n0.125000 0.625000 0.625000 Fe\n",
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"formula_full": "Zr2 Fe4",
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"spacegroup": 227
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{
"id": "mp-22584",
"created_at": "2022-09-04T14:40:53.661486Z",
"structure_string": "Li2 Mn4 O8\n1.0\n0.000000 4.211237 4.211237\n4.211237 0.000000 4.211237\n4.211237 4.211237 0.000000\nLi Mn O\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Li\n0.625000 0.125000 0.125000 Mn\n0.125000 0.625000 0.125000 Mn\n0.125000 0.125000 0.625000 Mn\n0.125000 0.125000 0.125000 Mn\n0.914424 0.361859 0.361859 O\n0.361859 0.914424 0.361859 O\n0.361859 0.361859 0.914424 O\n0.361859 0.361859 0.361859 O\n0.335576 0.888141 0.888141 O\n0.888141 0.335576 0.888141 O\n0.888141 0.888141 0.335576 O\n0.888141 0.888141 0.888141 O\n",
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"density": 4.020256461270671,
"density_atomic": 0.09372792230878299,
"volume": 149.36850892605455,
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"formula_full": "Li2 Mn4 O8",
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{
"id": "mp-310",
"created_at": "2022-09-04T14:40:53.800537Z",
"structure_string": "Np2 Co4\n1.0\n4.260472 0.000000 2.459785\n1.420157 4.016812 2.459785\n0.000000 0.000000 4.919569\nNp Co\n2 4\ndirect\n0.875000 0.875000 0.875000 Np\n0.125000 0.125000 0.125000 Np\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n",
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{
"id": "mp-2263",
"created_at": "2022-09-04T14:40:54.622979Z",
"structure_string": "Sc2 Ir4\n1.0\n0.000000 3.706249 3.706249\n3.706249 0.000000 3.706249\n3.706249 3.706249 0.000000\nSc Ir\n2 4\ndirect\n0.500000 0.500000 0.500000 Sc\n0.750000 0.750000 0.750000 Sc\n0.625000 0.125000 0.125000 Ir\n0.125000 0.125000 0.125000 Ir\n0.125000 0.125000 0.625000 Ir\n0.125000 0.625000 0.125000 Ir\n",
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{
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"structure_string": "Na4 In8\n1.0\n0.000000 5.699329 5.699329\n5.699329 0.000000 5.699329\n5.699329 5.699329 0.000000\nNa In\n4 8\ndirect\n0.125000 0.125000 0.125000 Na\n0.125000 0.125000 0.625000 Na\n0.125000 0.625000 0.125000 Na\n0.625000 0.125000 0.125000 Na\n0.402636 0.402636 0.402636 In\n0.402636 0.402636 0.792092 In\n0.402636 0.792092 0.402636 In\n0.847364 0.847364 0.457908 In\n0.847364 0.847364 0.847364 In\n0.792092 0.402636 0.402636 In\n0.847364 0.457908 0.847364 In\n0.457908 0.847364 0.847364 In\n",
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{
"id": "mp-1214523",
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"structure_string": "Be52 Mo4\n1.0\n0.000000 6.867655 6.867655\n6.867655 0.000000 6.867655\n6.867655 6.867655 0.000000\nBe Mo\n52 4\ndirect\n0.969869 0.322457 0.737805 Be\n0.322457 0.969869 0.969869 Be\n0.737805 0.969869 0.969869 Be\n0.737805 0.969869 0.322457 Be\n0.280131 0.927543 0.280131 Be\n0.280131 0.927543 0.512195 Be\n0.969869 0.737805 0.322457 Be\n0.969869 0.322457 0.969869 Be\n0.927543 0.280131 0.512195 Be\n0.927543 0.280131 0.280131 Be\n0.969869 0.737805 0.969869 Be\n0.512195 0.280131 0.927543 Be\n0.512195 0.280131 0.280131 Be\n0.322457 0.969869 0.737805 Be\n0.280131 0.512195 0.280131 Be\n0.280131 0.512195 0.927543 Be\n0.322457 0.737805 0.969869 Be\n0.969869 0.969869 0.737805 Be\n0.737805 0.322457 0.969869 Be\n0.969869 0.969869 0.322457 Be\n0.280131 0.280131 0.927543 Be\n0.512195 0.927543 0.280131 Be\n0.280131 0.280131 0.512195 Be\n0.927543 0.512195 0.280131 Be\n0.500000 0.500000 0.500000 Be\n0.750000 0.750000 0.750000 Be\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Be\n0.724832 0.509248 0.509248 Be\n0.509248 0.724832 0.256672 Be\n0.509248 0.256672 0.724832 Be\n0.509248 0.724832 0.509248 Be\n0.525168 0.740752 0.993328 Be\n0.525168 0.740752 0.740752 Be\n0.256672 0.509248 0.509248 Be\n0.256672 0.509248 0.724832 Be\n0.740752 0.525168 0.740752 Be\n0.740752 0.525168 0.993328 Be\n0.724832 0.509248 0.256672 Be\n0.740752 0.993328 0.740752 Be\n0.740752 0.993328 0.525168 Be\n0.509248 0.256672 0.509248 Be\n0.993328 0.740752 0.525168 Be\n0.993328 0.740752 0.740752 Be\n0.509248 0.509248 0.724832 Be\n0.256672 0.724832 0.509248 Be\n0.509248 0.509248 0.256672 Be\n0.724832 0.256672 0.509248 Be\n0.993328 0.525168 0.740752 Be\n0.740752 0.740752 0.525168 Be\n0.525168 0.993328 0.740752 Be\n0.740752 0.740752 0.993328 Be\n0.125000 0.125000 0.125000 Mo\n0.125000 0.125000 0.625000 Mo\n0.125000 0.625000 0.125000 Mo\n0.625000 0.125000 0.125000 Mo\n",
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{
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{
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"id": "mp-754114",
"created_at": "2022-09-04T14:40:55.454228Z",
"structure_string": "Sr2 Sc4 O8\n1.0\n0.000000 4.665355 4.665355\n4.665355 0.000000 4.665355\n4.665355 4.665355 0.000000\nSr Sc O\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Sr\n0.625000 0.125000 0.125000 Sc\n0.125000 0.125000 0.125000 Sc\n0.125000 0.125000 0.625000 Sc\n0.125000 0.625000 0.125000 Sc\n0.894901 0.894901 0.894901 O\n0.934702 0.355099 0.355099 O\n0.355099 0.934702 0.355099 O\n0.355099 0.355099 0.934702 O\n0.894901 0.894901 0.315298 O\n0.894901 0.315298 0.894901 O\n0.315298 0.894901 0.894901 O\n0.355099 0.355099 0.355099 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sr",
"Sc",
"O"
],
"chemical_system": "O-Sc-Sr",
"density": 3.9497085947723525,
"density_atomic": 0.06893566221912786,
"volume": 203.08791631677923,
"volume_molar": 8.735885847962466,
"formula_full": "Sr2 Sc4 O8",
"formula_reduced": "SrSc2O4",
"formula_anonymous": "AB2C4",
"energy": -120.19358864,
"energy_per_atom": -8.585256331428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.69758864,
"band_gap": 3.504,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004291,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.792000Z",
"spacegroup": 227
}
]
}