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{
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{
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{
"id": "mp-1208760",
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"structure_string": "Sr4 Sc2 Nb2 O12\n1.0\n5.764865 0.000000 0.000000\n0.000000 5.766684 0.000000\n0.000000 5.777500 8.138649\nSr Sc Nb O\n4 2 2 12\ndirect\n0.484005 0.753081 0.250240 Sr\n0.515995 0.246919 0.749760 Sr\n0.984005 0.246919 0.249760 Sr\n0.015995 0.753081 0.750240 Sr\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.719716 0.200503 0.030892 O\n0.280284 0.799497 0.969108 O\n0.219716 0.799497 0.469108 O\n0.780284 0.200503 0.530892 O\n0.008914 0.684277 0.255982 O\n0.991086 0.315723 0.744018 O\n0.508914 0.315723 0.244018 O\n0.491086 0.684277 0.755982 O\n0.230488 0.249479 0.031495 O\n0.769512 0.750521 0.968505 O\n0.730488 0.750521 0.468505 O\n0.269512 0.249479 0.531495 O\n",
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{
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"formula_full": "Sr2 Sc1 Ir1 O6",
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{
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"created_at": "2022-09-04T14:40:33.609957Z",
"structure_string": "Sr12 Sc8 Ge12 O48\n1.0\n-6.475871 6.475871 6.475871\n6.475871 -6.475871 6.475871\n6.475871 6.475871 -6.475871\nSr Sc Ge O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Sr\n0.750000 0.625000 0.875000 Sr\n0.750000 0.125000 0.375000 Sr\n0.125000 0.250000 0.375000 Sr\n0.375000 0.750000 0.125000 Sr\n0.250000 0.875000 0.625000 Sr\n0.875000 0.750000 0.625000 Sr\n0.625000 0.250000 0.875000 Sr\n0.375000 0.125000 0.250000 Sr\n0.625000 0.875000 0.750000 Sr\n0.125000 0.375000 0.750000 Sr\n0.875000 0.625000 0.250000 Sr\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.000000 Sc\n0.500000 0.500000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.750000 0.875000 0.125000 Ge\n0.375000 0.250000 0.625000 Ge\n0.625000 0.750000 0.375000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.875000 0.125000 0.750000 Ge\n0.125000 0.875000 0.250000 Ge\n0.490914 0.384776 0.299887 O\n0.509086 0.615224 0.700113 O\n0.584890 0.191028 0.200113 O\n0.915110 0.115224 0.606138 O\n0.299887 0.490914 0.384776 O\n0.308972 0.915110 0.299887 O\n0.415110 0.808972 0.799887 O\n0.084890 0.884776 0.393862 O\n0.700113 0.509086 0.615224 O\n0.691028 0.084890 0.700113 O\n0.009086 0.308972 0.893862 O\n0.200113 0.584890 0.191028 O\n0.115224 0.009086 0.200113 O\n0.990914 0.691028 0.106138 O\n0.799887 0.415110 0.808972 O\n0.884776 0.990914 0.799887 O\n0.606138 0.915110 0.115224 O\n0.191028 0.490914 0.606138 O\n0.393862 0.084890 0.884776 O\n0.808972 0.509086 0.393862 O\n0.893862 0.009086 0.308972 O\n0.384776 0.584890 0.893862 O\n0.106138 0.990914 0.691028 O\n0.615224 0.415110 0.106138 O\n0.384776 0.299887 0.490914 O\n0.584890 0.893862 0.384776 O\n0.615224 0.700113 0.509086 O\n0.415110 0.106138 0.615224 O\n0.115224 0.606138 0.915110 O\n0.009086 0.200113 0.115224 O\n0.884776 0.393862 0.084890 O\n0.990914 0.799887 0.884776 O\n0.308972 0.893862 0.009086 O\n0.915110 0.299887 0.308972 O\n0.691028 0.106138 0.990914 O\n0.084890 0.700113 0.691028 O\n0.191028 0.200113 0.584890 O\n0.490914 0.606138 0.191028 O\n0.808972 0.799887 0.415110 O\n0.509086 0.393862 0.808972 O\n0.299887 0.308972 0.915110 O\n0.700113 0.691028 0.084890 O\n0.200113 0.115224 0.009086 O\n0.799887 0.884776 0.990914 O\n0.893862 0.384776 0.584890 O\n0.106138 0.615224 0.415110 O\n0.606138 0.191028 0.490914 O\n0.393862 0.808972 0.509086 O\n",
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"formula_full": "Sr12 Sc8 Ge12 O48",
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{
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"structure_string": "Sr4 Sc2 Ga2 O10\n1.0\n-5.758791 0.000000 0.000000\n0.000000 0.000000 -5.980756\n2.879395 -7.636466 2.990378\nSr Sc Ga O\n4 2 2 10\ndirect\n0.114974 0.632177 0.222802 Sr\n0.892172 0.367823 0.777198 Sr\n0.392172 0.909375 0.777198 Sr\n0.614974 0.090625 0.222802 Sr\n0.498933 0.500000 0.000000 Sc\n0.998933 0.000000 0.000000 Sc\n0.281668 0.321513 0.500000 Ga\n0.781668 0.678487 0.500000 Ga\n0.238899 0.741202 0.976180 O\n0.262719 0.258798 0.023820 O\n0.762719 0.265022 0.023820 O\n0.738899 0.734978 0.976180 O\n0.624569 0.711312 0.287834 O\n0.336736 0.288688 0.712166 O\n0.836736 0.923479 0.712166 O\n0.124569 0.076521 0.287834 O\n0.104829 0.592856 0.500000 O\n0.604829 0.407144 0.500000 O\n",
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{
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"structure_string": "Sr1 Sc1 Cu3 Se4\n1.0\n6.155094 0.000000 0.000000\n0.000000 6.155094 0.000000\n0.000000 0.000000 6.155094\nSr Sc Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Sc\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.231353 0.231353 0.231353 Se\n0.768647 0.768647 0.231353 Se\n0.231353 0.768647 0.768647 Se\n0.768647 0.231353 0.768647 Se\n",
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{
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{
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{
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"structure_string": "Sr6 Sc2 B6 O18\n1.0\n4.706845 -6.140516 0.000000\n4.706845 6.140516 0.000000\n-3.304028 0.000000 6.995980\nSr Sc B O\n6 2 6 18\ndirect\n0.159841 0.262510 0.650521 Sr\n0.650521 0.159841 0.262510 Sr\n0.262510 0.650521 0.159841 Sr\n0.840159 0.737490 0.349479 Sr\n0.349479 0.840159 0.737490 Sr\n0.737490 0.349479 0.840159 Sr\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.288201 0.041315 0.372590 B\n0.372590 0.288201 0.041315 B\n0.041315 0.372590 0.288201 B\n0.627410 0.711799 0.958685 B\n0.958685 0.627410 0.711799 B\n0.711799 0.958685 0.627410 B\n0.176840 0.256214 0.981824 O\n0.981824 0.176840 0.256214 O\n0.450754 0.190579 0.926748 O\n0.190579 0.926748 0.450754 O\n0.926748 0.450754 0.190579 O\n0.073252 0.549246 0.809421 O\n0.549246 0.809422 0.073252 O\n0.809422 0.073252 0.549246 O\n0.491873 0.431663 0.216248 O\n0.431663 0.216248 0.491873 O\n0.216248 0.491873 0.431663 O\n0.508127 0.568337 0.783752 O\n0.568337 0.783752 0.508127 O\n0.783752 0.508127 0.568337 O\n0.743786 0.018176 0.823160 O\n0.018176 0.823160 0.743786 O\n0.823160 0.743786 0.018176 O\n0.256214 0.981824 0.176840 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"B",
"O"
],
"chemical_system": "B-O-Sc-Sr",
"density": 3.9767618572597607,
"density_atomic": 0.07912917889689661,
"volume": 404.4020226937426,
"volume_molar": 7.610518450907601,
"formula_full": "Sr6 Sc2 B6 O18",
"formula_reduced": "Sr3Sc(BO3)3",
"formula_anonymous": "AB3C3D9",
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"energy_uncorrected": -246.13324657,
"band_gap": 4.626,
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"updated_at": "2021-11-28T01:35:58.530000Z",
"spacegroup": 148
},
{
"id": "mp-1105180",
"created_at": "2022-09-04T14:46:04.529868Z",
"structure_string": "Sr4 Sb4 Se6 O4\n1.0\n9.700210 0.000000 0.000000\n0.000000 4.058578 0.000000\n-7.624695 0.000000 11.281862\nSr Sb Se O\n4 4 6 4\ndirect\n0.107813 0.485756 0.398166 Sr\n0.892187 0.985756 0.101834 Sr\n0.892187 0.514244 0.601834 Sr\n0.107813 0.014244 0.898166 Sr\n0.645030 0.487938 0.191478 Sb\n0.354970 0.987938 0.308522 Sb\n0.354970 0.512062 0.808522 Sb\n0.645030 0.012062 0.691478 Sb\n0.500000 0.500000 0.500000 Se\n0.500000 0.000000 0.000000 Se\n0.209338 0.492810 0.132446 Se\n0.790662 0.992810 0.367554 Se\n0.790662 0.507190 0.867554 Se\n0.209338 0.007190 0.632446 Se\n0.152426 0.511591 0.812536 O\n0.847574 0.011591 0.687464 O\n0.847574 0.488409 0.187464 O\n0.152426 0.988409 0.312536 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"Se",
"O"
],
"chemical_system": "O-Sb-Se-Sr",
"density": 5.1416634993529495,
"density_atomic": 0.04052627514608289,
"volume": 444.15628959524076,
"volume_molar": 14.859842752121462,
"formula_full": "Sr4 Sb4 Se6 O4",
"formula_reduced": "Sr2Sb2Se3O2",
"formula_anonymous": "A2B2C2D3",
"energy": -96.96303738,
"energy_per_atom": -5.38683541,
"energy_above_hull": null,
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"energy_uncorrected": -91.38303738,
"band_gap": 0.7681999999999998,
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"is_magnetic": false,
"total_magnetization": 0.0061822,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.347000Z",
"spacegroup": 14
},
{
"id": "mp-556194",
"created_at": "2022-09-04T14:41:07.683027Z",
"structure_string": "Sr2 Sb2 Se4 F2\n1.0\n4.124000 0.000000 0.000000\n0.000000 4.124000 0.000000\n0.000000 0.000000 14.757428\nSr Sb Se F\n2 2 4 2\ndirect\n0.500000 0.000000 0.598299 Sr\n0.000000 0.500000 0.401701 Sr\n0.500000 0.000000 0.137093 Sb\n0.000000 0.500000 0.862907 Sb\n0.000000 0.500000 0.689715 Se\n0.000000 0.500000 0.112633 Se\n0.500000 0.000000 0.887367 Se\n0.500000 0.000000 0.310285 Se\n0.000000 0.000000 0.500000 F\n0.500000 0.500000 0.500000 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Se",
"F"
],
"chemical_system": "F-Sb-Se-Sr",
"density": 5.111566554445695,
"density_atomic": 0.03984299837977946,
"volume": 250.98512678892797,
"volume_molar": 15.11467762189371,
"formula_full": "Sr2 Sb2 Se4 F2",
"formula_reduced": "SrSbSe2F",
"formula_anonymous": "ABCD2",
"energy": -49.32560583,
"energy_per_atom": -4.932560583,
"energy_above_hull": null,
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"energy_uncorrected": -46.51360583,
"band_gap": 0.1201000000000003,
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"total_magnetization": 0.000487,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.493000Z",
"spacegroup": 129
}
]
}