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{
"id": "mp-1227735",
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"structure_string": "Ba2 Sr2 Fe4 O12\n1.0\n3.986617 -0.000530 0.000000\n-0.000531 3.986185 0.000000\n0.000001 0.000001 15.848867\nBa Sr Fe O\n2 2 4 12\ndirect\n0.500000 0.500001 0.374769 Ba\n0.500000 0.499999 0.875218 Ba\n0.499999 0.500000 0.124843 Sr\n0.500000 0.500001 0.625161 Sr\n0.000001 0.000002 0.501615 Fe\n0.000004 0.000002 0.748375 Fe\n0.999999 0.999998 0.001695 Fe\n0.000001 0.000000 0.248328 Fe\n0.999999 0.000000 0.125098 O\n0.000000 0.999999 0.624907 O\n0.999999 0.000000 0.375013 O\n0.000000 0.000000 0.874986 O\n0.000000 0.499999 0.005457 O\n0.000000 0.500000 0.505449 O\n0.999999 0.500000 0.244585 O\n0.000000 0.500001 0.744504 O\n0.499999 0.999999 0.005445 O\n0.500000 0.000000 0.505462 O\n0.500000 0.000000 0.244597 O\n0.500001 0.000000 0.744493 O\n",
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{
"id": "mp-1076090",
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"elements": [
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"chemical_system": "Ba-Fe-O-Sr",
"density": 4.900308684627221,
"density_atomic": 0.0700119975321882,
"volume": 2056.7903370246736,
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"formula_full": "Ba4 Sr28 Fe32 O80",
"formula_reduced": "BaSr7(Fe2O5)4",
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"updated_at": "2021-11-28T01:38:29.155000Z",
"spacegroup": 1
},
{
"id": "mp-1518522",
"created_at": "2022-09-04T14:43:48.956309Z",
"structure_string": "Ba1 Sr1 Fe4 O12\n1.0\n5.498519 0.000000 0.000000\n0.000000 5.498519 0.000000\n0.000000 -0.000000 7.785997\nBa Sr Fe O\n1 1 4 12\ndirect\n0.500000 0.500000 -0.000000 Ba\n0.000000 -0.000000 0.500000 Sr\n0.000000 0.500000 0.748287 Fe\n-0.000000 0.500000 0.251713 Fe\n0.500000 0.000000 0.251713 Fe\n0.500000 -0.000000 0.748287 Fe\n0.245314 0.245314 0.255694 O\n0.245314 0.245314 0.744306 O\n0.754686 0.754686 0.744306 O\n0.754686 0.754686 0.255694 O\n0.754686 0.245314 0.744306 O\n0.754686 0.245314 0.255694 O\n0.245314 0.754686 0.744306 O\n0.245314 0.754686 0.255694 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 -0.000000 0.500000 O\n0.500000 -0.000000 -0.000000 O\n",
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"formula_full": "Ba1 Sr1 Fe4 O12",
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{
"id": "mp-554814",
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"structure_string": "Ba1 Sr1 Fe4 O8\n1.0\n2.997703 -5.192174 0.000000\n2.997703 5.192174 0.000000\n0.000000 0.000000 10.037515\nBa Sr Fe O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Sr\n0.666667 0.333333 0.688029 Fe\n0.666667 0.333333 0.311971 Fe\n0.333333 0.666667 0.812098 Fe\n0.333333 0.666667 0.187902 Fe\n0.500152 0.499848 0.249365 O\n0.500152 0.000305 0.249365 O\n0.999695 0.499848 0.750635 O\n0.500152 0.000305 0.750635 O\n0.666667 0.333333 0.500000 O\n0.999695 0.499848 0.249365 O\n0.500152 0.499848 0.750635 O\n0.333333 0.666667 0.000000 O\n",
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{
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"structure_string": "Ba2 Sr8 Fe10 O30\n1.0\n-3.939301 3.938769 -0.000604\n-3.939302 -3.938770 -0.000606\n-3.936271 0.000003 19.840194\nBa Sr Fe O\n2 8 10 30\ndirect\n0.449870 0.950014 0.100021 Ba\n0.950014 0.449871 0.100021 Ba\n0.348608 0.848875 0.302637 Sr\n0.848873 0.348608 0.302637 Sr\n0.051630 0.551240 0.896940 Sr\n0.551240 0.051631 0.896940 Sr\n0.249536 0.749536 0.500945 Sr\n0.749533 0.249535 0.500945 Sr\n0.150496 0.650254 0.699156 Sr\n0.650254 0.150496 0.699157 Sr\n0.199799 0.199790 0.600130 Fe\n0.700341 0.700334 0.599763 Fe\n0.002187 0.002190 0.995148 Fe\n0.398768 0.398768 0.202794 Fe\n0.898045 0.898050 0.203806 Fe\n0.501429 0.501425 0.997319 Fe\n0.299298 0.299272 0.401831 Fe\n0.798759 0.798778 0.402055 Fe\n0.100997 0.101001 0.797863 Fe\n0.601276 0.601269 0.797303 Fe\n0.448604 0.448604 0.102261 O\n0.947945 0.947945 0.103934 O\n0.347134 0.347134 0.303421 O\n0.849646 0.849647 0.302284 O\n0.053923 0.053923 0.894091 O\n0.553270 0.553271 0.893503 O\n0.249507 0.249508 0.501120 O\n0.749500 0.749500 0.501352 O\n0.151161 0.151162 0.699471 O\n0.649177 0.649176 0.700251 O\n0.449245 0.950133 0.600550 O\n0.950134 0.449244 0.600550 O\n0.950502 0.950501 0.600701 O\n0.449078 0.449078 0.600333 O\n0.252696 0.753098 0.994066 O\n0.753097 0.252698 0.994066 O\n0.648135 0.145521 0.206404 O\n0.145520 0.648136 0.206404 O\n0.753208 0.753209 0.993947 O\n0.252782 0.252782 0.994061 O\n0.145309 0.145309 0.206218 O\n0.648208 0.648209 0.206563 O\n0.548669 0.048964 0.402320 O\n0.048963 0.548671 0.402320 O\n0.354487 0.848416 0.796889 O\n0.848416 0.354486 0.796889 O\n0.049273 0.049275 0.402532 O\n0.548313 0.548314 0.402139 O\n0.847650 0.847650 0.796900 O\n0.355495 0.355496 0.797048 O\n",
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{
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"formula_full": "Ba8 Sr2 Fe10 O30",
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{
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"energy": -434.12409792,
"energy_per_atom": -9.647202176,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -411.25809792,
"band_gap": 2.0407,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0009866,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.700000Z",
"spacegroup": 44
}
]
}