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{
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"structure_string": "Ba2 Ce2 Eu2 Nb2 O12\n1.0\n6.111072 0.004268 -0.020522\n-0.000409 6.170604 -0.010237\n-0.035287 -0.019867 8.667104\nBa Ce Eu Nb O\n2 2 2 2 12\ndirect\n0.509530 0.537105 0.249149 Ba\n0.490470 0.462895 0.750851 Ba\n0.000000 0.500000 0.000000 Ce\n0.500000 -0.000000 0.500000 Ce\n0.990751 0.046755 0.252188 Eu\n0.009249 0.953245 0.747812 Eu\n0.500000 -0.000000 0.000000 Nb\n0.000000 0.500000 0.500000 Nb\n0.224188 0.187487 0.954401 O\n0.264716 0.699766 0.540750 O\n0.775812 0.812513 0.045599 O\n0.735284 0.300234 0.459250 O\n0.303359 0.733214 0.957132 O\n0.183028 0.222147 0.543992 O\n0.696641 0.266786 0.042868 O\n0.816972 0.777853 0.456008 O\n0.406444 0.991098 0.230688 O\n0.068583 0.470938 0.268496 O\n0.593556 0.008902 0.769312 O\n0.931417 0.529062 0.731504 O\n",
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{
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{
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"structure_string": "Sr1 Ca1 Zr1 Fe1 O6\n1.0\n0.000000 -4.022316 -4.022316\n4.022316 0.000000 -4.022316\n4.022316 -4.022316 0.000000\nSr Ca Zr Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Fe\n0.757728 0.242272 0.242272 O\n0.242272 0.757728 0.757728 O\n0.757728 0.242272 0.757728 O\n0.242272 0.757728 0.242272 O\n0.757728 0.757728 0.242272 O\n0.242272 0.242272 0.757728 O\n",
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{
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"structure_string": "Ba1 Sr1 Pr1 Sn1 O6\n1.0\n0.000000 -4.382555 -4.382555\n4.382555 0.000000 -4.382555\n4.382555 -4.382555 -0.000000\nBa Sr Pr Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n-0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Sn\n0.735797 0.264203 0.264203 O\n0.264203 0.735797 0.735797 O\n0.735797 0.264203 0.735797 O\n0.264203 0.735797 0.264203 O\n0.735797 0.735797 0.264203 O\n0.264203 0.264203 0.735797 O\n",
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{
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"volume_molar": 9.600064562220348,
"formula_full": "Ba2 Ca2 Eu2 Bi2 O12",
"formula_reduced": "BaCaEuBiO6",
"formula_anonymous": "ABCDE6",
"energy": -147.18614484,
"energy_per_atom": -7.359307242,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.94214484,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.611000Z",
"spacegroup": 2
},
{
"id": "mp-1520370",
"created_at": "2022-09-04T14:45:12.484083Z",
"structure_string": "Ca1 La1 Cr1 Sn1 O6\n1.0\n0.000000 -3.995806 -3.995806\n3.995806 0.000000 -3.995806\n3.995806 -3.995806 0.000000\nCa La Cr Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 La\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Sn\n0.753578 0.246422 0.246422 O\n0.246422 0.753578 0.753578 O\n0.753578 0.246422 0.753578 O\n0.246422 0.753578 0.246422 O\n0.753578 0.753578 0.246422 O\n0.246422 0.246422 0.753578 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ca",
"La",
"Cr",
"Sn",
"O"
],
"chemical_system": "Ca-Cr-La-O-Sn",
"density": 5.800091978067888,
"density_atomic": 0.07837125841080966,
"volume": 127.59779800372213,
"volume_molar": 7.684119002444617,
"formula_full": "Ca1 La1 Cr1 Sn1 O6",
"formula_reduced": "CaLaCrSnO6",
"formula_anonymous": "ABCDE6",
"energy": -77.96264878,
"energy_per_atom": -7.796264878,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.84164878,
"band_gap": 2.1181,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.119000Z",
"spacegroup": 216
}
]
}