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{
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{
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{
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"structure_string": "Ca1 La1 Cr1 Sn1 O6\n1.0\n-0.000000 -4.052587 -4.052587\n4.052587 0.000000 -4.052587\n4.052587 -4.052587 0.000000\nCa La Cr Sn O\n1 1 1 1 6\ndirect\n-0.000000 0.000000 -0.000000 Ca\n0.250000 0.250000 0.250000 La\n0.500000 0.500000 0.500000 Cr\n0.750000 0.750000 0.750000 Sn\n0.730465 0.269535 0.269535 O\n0.269535 0.730465 0.730465 O\n0.730465 0.269535 0.730465 O\n0.269535 0.730465 0.269535 O\n0.730465 0.730465 0.269535 O\n0.269535 0.269535 0.730465 O\n",
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{
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"structure_string": "Ba1 Sr1 Eu1 W1 O6\n1.0\n-0.000000 -4.351776 -4.351776\n4.351776 -0.000000 -4.351776\n4.351776 -4.351776 0.000000\nBa Sr Eu W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 W\n0.727400 0.272600 0.272600 O\n0.272600 0.727400 0.727400 O\n0.727400 0.272600 0.727400 O\n0.272600 0.727400 0.272600 O\n0.727400 0.727400 0.272600 O\n0.272600 0.272600 0.727400 O\n",
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"structure_string": "K4 Sr4 Zr4 Bi4 O24\n1.0\n8.428667 0.000000 0.000000\n0.000000 8.392959 0.000000\n0.000000 0.000000 8.404774\nK Sr Zr Bi O\n4 4 4 4 24\ndirect\n-0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.500000 -0.000000 -0.000000 K\n-0.000000 -0.000000 0.500000 K\n0.500000 -0.000000 0.500000 Sr\n-0.000000 0.500000 0.000000 Sr\n-0.000000 -0.000000 -0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Zr\n0.750000 0.750000 0.250000 Zr\n0.750000 0.250000 0.750000 Zr\n0.250000 0.750000 0.750000 Zr\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.001601 0.229193 0.258101 O\n0.998399 0.770807 0.258101 O\n0.998399 0.229193 0.741899 O\n0.001601 0.770807 0.741899 O\n0.266966 0.001488 0.231119 O\n0.266966 0.998512 0.768881 O\n0.733034 0.998512 0.231119 O\n0.733034 0.001488 0.768881 O\n0.217131 0.267932 0.000260 O\n0.782869 0.267932 0.999740 O\n0.217131 0.732068 0.999740 O\n0.782869 0.732068 0.000260 O\n0.498399 0.270807 0.241899 O\n0.501601 0.729193 0.241899 O\n0.501601 0.270807 0.758101 O\n0.498399 0.729193 0.758101 O\n0.233034 0.498512 0.268881 O\n0.233034 0.501488 0.731119 O\n0.766966 0.501488 0.268881 O\n0.766966 0.498512 0.731119 O\n0.282869 0.232068 0.499740 O\n0.717131 0.232068 0.500260 O\n0.282869 0.767932 0.500260 O\n0.717131 0.767932 0.499740 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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],
"chemical_system": "Bi-K-O-Sr-Zr",
"density": 5.841757922658243,
"density_atomic": 0.06727596775151366,
"volume": 594.5659547810819,
"volume_molar": 8.951399676988675,
"formula_full": "K4 Sr4 Zr4 Bi4 O24",
"formula_reduced": "KSrZrBiO6",
"formula_anonymous": "ABCDE6",
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"energy_per_atom": -7.091213294499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.16053178,
"band_gap": 1.0927000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.010000Z",
"spacegroup": 48
},
{
"id": "mp-1520385",
"created_at": "2022-09-04T14:39:41.824012Z",
"structure_string": "Sr1 Ca1 Dy1 Bi1 O6\n1.0\n0.000000 -4.280974 -4.280974\n4.280974 -0.000000 -4.280974\n4.280974 -4.280974 -0.000000\nSr Ca Dy Bi 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 Dy\n-0.000000 0.000000 0.000000 Bi\n0.755454 0.244546 0.244546 O\n0.244546 0.755454 0.755454 O\n0.755454 0.244546 0.755454 O\n0.244546 0.755454 0.244546 O\n0.755454 0.755454 0.244546 O\n0.244546 0.244546 0.755454 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Ca",
"Dy",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-Dy-O-Sr",
"density": 6.298481612938757,
"density_atomic": 0.0637297527726257,
"volume": 156.91258109344764,
"volume_molar": 9.449496503596563,
"formula_full": "Sr1 Ca1 Dy1 Bi1 O6",
"formula_reduced": "SrCaDyBiO6",
"formula_anonymous": "ABCDE6",
"energy": -68.72995398,
"energy_per_atom": -6.8729953980000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.60795398,
"band_gap": 2.0169,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.776000Z",
"spacegroup": 216
}
]
}