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{
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{
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{
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"structure_string": "Ba1 Ca1 Eu1 W1 O6\n1.0\n-0.000000 -4.221198 -4.221198\n4.221198 0.000000 -4.221198\n4.221198 -4.221198 -0.000000\nBa Ca Eu W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 -0.000000 -0.000000 Ca\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 W\n0.731369 0.268631 0.268631 O\n0.268631 0.731369 0.731369 O\n0.731369 0.268631 0.731369 O\n0.268631 0.731369 0.268631 O\n0.731369 0.731369 0.268631 O\n0.268631 0.268631 0.731369 O\n",
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{
"id": "mp-1520883",
"created_at": "2022-09-04T14:39:44.572371Z",
"structure_string": "Sr2 Sm2 Eu2 Sb2 O12\n1.0\n5.867911 -0.003302 0.016430\n0.001644 6.008971 -0.007503\n0.030919 -0.003234 8.394744\nSr Sm Eu Sb O\n2 2 2 2 12\ndirect\n0.512482 0.547291 0.250913 Sr\n0.487518 0.452709 0.749087 Sr\n0.500000 -0.000000 -0.000000 Sm\n-0.000000 0.500000 0.500000 Sm\n0.986677 0.048741 0.248852 Eu\n0.013323 0.951259 0.751148 Eu\n-0.000000 0.500000 -0.000000 Sb\n0.500000 -0.000000 0.500000 Sb\n0.183020 0.220358 0.948788 O\n0.314521 0.722609 0.550490 O\n0.816980 0.779642 0.051212 O\n0.685479 0.277391 0.449510 O\n0.276900 0.690454 0.951785 O\n0.221951 0.188539 0.550577 O\n0.723100 0.309546 0.048215 O\n0.778049 0.811461 0.449423 O\n0.402580 0.973037 0.268351 O\n0.090348 0.468342 0.231780 O\n0.597420 0.026963 0.731649 O\n0.909652 0.531658 0.768220 O\n",
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"id": "mp-1366866",
"created_at": "2022-09-04T14:41:07.462412Z",
"structure_string": "La2 Zn2 Fe2 Co2 O12\n1.0\n5.536598 0.000000 0.000000\n0.000000 5.317737 0.000000\n0.000000 5.216272 7.619471\nLa Zn Fe Co O\n2 2 2 2 12\ndirect\n0.222352 0.739547 0.250292 La\n0.777648 0.739547 0.750292 La\n0.715437 0.277023 0.251055 Zn\n0.284563 0.277023 0.751055 Zn\n0.746973 0.997843 0.002187 Fe\n0.253027 0.997843 0.502187 Fe\n0.748167 0.499991 0.498603 Co\n0.251833 0.499991 0.998603 Co\n0.236386 0.886738 0.753564 O\n0.045393 0.259745 0.943271 O\n0.045626 0.642045 0.556862 O\n0.954374 0.642045 0.056862 O\n0.954607 0.259745 0.443271 O\n0.763614 0.886738 0.253564 O\n0.721833 0.177190 0.746618 O\n0.508397 0.701877 0.555673 O\n0.505116 0.318001 0.941875 O\n0.494884 0.318001 0.441875 O\n0.491603 0.701877 0.055673 O\n0.278167 0.177190 0.246618 O\n",
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"structure_string": "Ca1 La1 V1 Fe1 O6\n1.0\n0.000000 3.906912 3.906912\n3.906912 0.000000 3.906912\n3.906912 3.906912 0.000000\nCa La V Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 La\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Fe\n0.746927 0.746927 0.253073 O\n0.253073 0.746927 0.253073 O\n0.746927 0.253073 0.253073 O\n0.253073 0.253073 0.746927 O\n0.746927 0.253073 0.746927 O\n0.253073 0.746927 0.746927 O\n",
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{
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{
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"structure_string": "Sr1 Ca1 Sm1 Mn1 O6\n1.0\n0.000000 -4.138019 -4.138019\n4.138019 0.000000 -4.138019\n4.138019 -4.138019 -0.000000\nSr Ca Sm Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Mn\n0.770555 0.229445 0.229445 O\n0.229445 0.770555 0.770555 O\n0.770555 0.229445 0.770555 O\n0.229445 0.770555 0.229445 O\n0.770555 0.770555 0.229445 O\n0.229445 0.229445 0.770555 O\n",
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{
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{
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"energy_uncorrected": -69.91702401,
"band_gap": 2.8581000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.917000Z",
"spacegroup": 216
},
{
"id": "mp-1518874",
"created_at": "2022-09-04T14:41:30.992277Z",
"structure_string": "Sr1 Sm1 Zr1 Fe1 O6\n1.0\n0.000000 -4.053209 -4.053209\n4.053209 0.000000 -4.053209\n4.053209 -4.053209 0.000000\nSr Sm Zr Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sm\n0.500000 0.500000 0.500000 Zr\n0.000000 -0.000000 -0.000000 Fe\n0.755150 0.244850 0.244850 O\n0.244850 0.755150 0.755150 O\n0.755150 0.244850 0.755150 O\n0.244850 0.755150 0.244850 O\n0.755150 0.755150 0.244850 O\n0.244850 0.244850 0.755150 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Sm",
"Zr",
"Fe",
"O"
],
"chemical_system": "Fe-O-Sm-Sr-Zr",
"density": 5.9980236372952875,
"density_atomic": 0.07508842749162976,
"volume": 133.1763140347388,
"volume_molar": 8.020065090151604,
"formula_full": "Sr1 Sm1 Zr1 Fe1 O6",
"formula_reduced": "SrSmZrFeO6",
"formula_anonymous": "ABCDE6",
"energy": -83.53070118,
"energy_per_atom": -8.353070118,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.15270118,
"band_gap": 1.9391,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.570000Z",
"spacegroup": 216
}
]
}