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"structure_string": "Ca1 Eu1 Ti1 Sn1 O6\n1.0\n-0.000000 -4.002960 -4.002960\n4.002960 0.000000 -4.002960\n4.002960 -4.002960 -0.000000\nCa Eu Ti Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Ti\n0.000000 -0.000000 -0.000000 Sn\n0.744336 0.255664 0.255664 O\n0.255664 0.744336 0.744336 O\n0.744336 0.255664 0.744336 O\n0.255664 0.744336 0.255664 O\n0.744336 0.744336 0.255664 O\n0.255664 0.255664 0.744336 O\n",
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"structure_string": "Sr4 Pr4 Eu4 Sb4 O24\n1.0\n8.528504 0.000000 0.000000\n0.000000 8.523015 0.000000\n0.000000 0.000000 8.529181\nSr Pr Eu Sb O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n-0.000000 0.500000 0.000000 Sr\n0.750000 0.750000 0.750000 Pr\n0.250000 0.250000 0.750000 Pr\n0.250000 0.750000 0.250000 Pr\n0.750000 0.250000 0.250000 Pr\n0.500000 0.500000 0.000000 Eu\n0.000000 0.000000 0.500000 Eu\n-0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Eu\n0.250000 0.250000 0.250000 Sb\n0.750000 0.750000 0.250000 Sb\n0.750000 0.250000 0.750000 Sb\n0.250000 0.750000 0.750000 Sb\n0.020563 0.203295 0.287529 O\n0.979437 0.796705 0.287529 O\n0.979437 0.203295 0.712471 O\n0.020563 0.796705 0.712471 O\n0.286665 0.020193 0.204886 O\n0.286665 0.979807 0.795114 O\n0.713335 0.979807 0.204886 O\n0.713335 0.020193 0.795114 O\n0.204773 0.286284 0.020241 O\n0.795227 0.286284 0.979759 O\n0.204773 0.713716 0.979759 O\n0.795227 0.713716 0.020241 O\n0.479437 0.296705 0.212471 O\n0.520563 0.703295 0.212471 O\n0.520563 0.296705 0.787529 O\n0.479437 0.703295 0.787529 O\n0.213335 0.479807 0.295114 O\n0.213335 0.520193 0.704886 O\n0.786665 0.520193 0.295114 O\n0.786665 0.479807 0.704886 O\n0.295227 0.213716 0.479759 O\n0.704773 0.213716 0.520241 O\n0.295227 0.786284 0.520241 O\n0.704773 0.786284 0.479759 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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],
"chemical_system": "Eu-O-Pr-Sb-Sr",
"density": 6.409393556852053,
"density_atomic": 0.06451883996770047,
"volume": 619.9739490050482,
"volume_molar": 9.333925971103655,
"formula_full": "Sr4 Pr4 Eu4 Sb4 O24",
"formula_reduced": "SrPrEuSbO6",
"formula_anonymous": "ABCDE6",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.80807809,
"band_gap": 0.0053999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9991711,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.839000Z",
"spacegroup": 48
},
{
"id": "mp-1518820",
"created_at": "2022-09-04T14:40:03.755587Z",
"structure_string": "Ba4 Sr4 Tb4 W4 O24\n1.0\n8.426349 0.000000 0.000000\n0.000000 8.449095 0.000000\n0.000000 0.000000 8.493071\nBa Sr Tb W O\n4 4 4 4 24\ndirect\n0.000000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.500000 -0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.750000 0.750000 0.750000 Tb\n0.250000 0.250000 0.750000 Tb\n0.250000 0.750000 0.250000 Tb\n0.750000 0.250000 0.250000 Tb\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.250000 W\n0.750000 0.250000 0.750000 W\n0.250000 0.750000 0.750000 W\n0.015294 0.226905 0.276607 O\n0.984706 0.773095 0.276607 O\n0.984706 0.226905 0.723393 O\n0.015294 0.773095 0.723393 O\n0.281534 0.015538 0.218575 O\n0.281534 0.984462 0.781425 O\n0.718466 0.984462 0.218575 O\n0.718466 0.015538 0.781425 O\n0.219135 0.281486 0.012783 O\n0.780865 0.281486 0.987217 O\n0.219135 0.718514 0.987217 O\n0.780865 0.718514 0.012783 O\n0.484706 0.273095 0.223393 O\n0.515294 0.726905 0.223393 O\n0.515294 0.273095 0.776607 O\n0.484706 0.726905 0.776607 O\n0.218466 0.484462 0.281425 O\n0.218466 0.515538 0.718575 O\n0.781534 0.515538 0.281425 O\n0.781534 0.484462 0.718575 O\n0.280865 0.218514 0.487217 O\n0.719135 0.218514 0.512783 O\n0.280865 0.781486 0.512783 O\n0.719135 0.781486 0.487217 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"O"
],
"chemical_system": "Ba-O-Sr-Tb-W",
"density": 7.290750585355136,
"density_atomic": 0.0661523993562447,
"volume": 604.6643869195359,
"volume_molar": 9.103435126471371,
"formula_full": "Ba4 Sr4 Tb4 W4 O24",
"formula_reduced": "BaSrTbWO6",
"formula_anonymous": "ABCDE6",
"energy": -328.68886666000003,
"energy_per_atom": -8.2172216665,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -294.44886666,
"band_gap": 1.7994,
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"is_magnetic": true,
"total_magnetization": 4.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.494000Z",
"spacegroup": 48
}
]
}