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{
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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": "Sr1 Eu1 Zr1 Sn1 O6\n1.0\n0.000000 -4.148976 -4.148976\n4.148976 0.000000 -4.148976\n4.148976 -4.148976 0.000000\nSr Eu Zr Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Sn\n0.751859 0.248141 0.248141 O\n0.248141 0.751859 0.751859 O\n0.751859 0.248141 0.751859 O\n0.248141 0.751859 0.248141 O\n0.751859 0.751859 0.248141 O\n0.248141 0.248141 0.751859 O\n",
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"structure_string": "K1 Sm1 Ti1 Sn1 O6\n1.0\n0.000000 -3.996615 -3.996615\n3.996615 0.000000 -3.996615\n3.996615 -3.996615 0.000000\nK Sm Ti Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Sm\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Sn\n0.744112 0.255888 0.255888 O\n0.255888 0.744112 0.744112 O\n0.744112 0.255888 0.744112 O\n0.255888 0.744112 0.255888 O\n0.744112 0.744112 0.255888 O\n0.255888 0.255888 0.744112 O\n",
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{
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"id": "mp-1044018",
"created_at": "2022-09-04T14:44:13.873655Z",
"structure_string": "La2 Zn2 Fe2 Sb2 O12\n1.0\n5.687762 0.000000 0.000000\n0.000000 5.423629 0.000000\n0.000000 5.350116 8.094947\nLa Zn Fe Sb O\n2 2 2 2 12\ndirect\n0.296197 0.233295 0.749098 La\n0.703803 0.233295 0.249098 La\n0.787317 0.776213 0.750491 Zn\n0.212683 0.776213 0.250491 Zn\n0.751668 0.995741 0.003003 Fe\n0.248332 0.995741 0.503003 Fe\n0.760416 0.499909 0.501318 Sb\n0.239584 0.499909 0.001318 Sb\n0.280991 0.418556 0.232364 O\n0.431891 0.134631 0.065306 O\n0.456848 0.747488 0.434177 O\n0.543152 0.747488 0.934177 O\n0.568109 0.134631 0.565306 O\n0.719009 0.418556 0.732364 O\n0.801155 0.632137 0.263873 O\n0.972143 0.841964 0.431981 O\n0.971539 0.220065 0.068390 O\n0.028461 0.220065 0.568390 O\n0.027857 0.841964 0.931981 O\n0.198845 0.632137 0.763873 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"La",
"Zn",
"Fe",
"Sb",
"O"
],
"chemical_system": "Fe-La-O-Sb-Zn",
"density": 6.3560184049020005,
"density_atomic": 0.08009116232256144,
"volume": 249.71544200409312,
"volume_molar": 7.519107708471326,
"formula_full": "La2 Zn2 Fe2 Sb2 O12",
"formula_reduced": "LaZnFeSbO6",
"formula_anonymous": "ABCDE6",
"energy": -142.44589826,
"energy_per_atom": -7.122294913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.68989826,
"band_gap": 1.1670999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999702,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.210000Z",
"spacegroup": 7
},
{
"id": "mp-1521407",
"created_at": "2022-09-04T14:48:25.135054Z",
"structure_string": "Na1 Ca1 La1 Se1 O6\n1.0\n-0.000000 -4.005764 -4.005764\n4.005764 0.000000 -4.005764\n4.005764 -4.005764 0.000000\nNa Ca La Se O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n-0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 La\n0.500000 0.500000 0.500000 Se\n0.725443 0.274557 0.274557 O\n0.274557 0.725443 0.725443 O\n0.725443 0.274557 0.725443 O\n0.274557 0.725443 0.274557 O\n0.725443 0.725443 0.274557 O\n0.274557 0.274557 0.725443 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Ca",
"La",
"Se",
"O"
],
"chemical_system": "Ca-La-Na-O-Se",
"density": 4.868815448924077,
"density_atomic": 0.07778823664284805,
"volume": 128.5541417517068,
"volume_molar": 7.741711369097714,
"formula_full": "Na1 Ca1 La1 Se1 O6",
"formula_reduced": "NaCaLaSeO6",
"formula_anonymous": "ABCDE6",
"energy": -65.30927692,
"energy_per_atom": -6.530927692000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.18727692,
"band_gap": 2.4033,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:09.432000Z",
"spacegroup": 216
}
]
}