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{
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"structure_string": "Ca4 Si12 Sn4 O44\n1.0\n5.302719 0.000000 0.000000\n0.000000 11.755898 0.000000\n0.000000 0.000000 14.629909\nCa Si Sn O\n4 12 4 44\ndirect\n0.250000 0.250000 0.909834 Ca\n0.250000 0.750000 0.590166 Ca\n0.750000 0.750000 0.090166 Ca\n0.750000 0.250000 0.409834 Ca\n0.250000 0.250000 0.566996 Si\n0.250000 0.750000 0.933004 Si\n0.750000 0.750000 0.433004 Si\n0.750000 0.250000 0.066996 Si\n0.500519 0.470119 0.642406 Si\n0.500519 0.529881 0.857594 Si\n0.999481 0.029881 0.642406 Si\n0.999481 0.970119 0.857594 Si\n0.499481 0.529881 0.357594 Si\n0.499481 0.470119 0.142406 Si\n0.000519 0.970119 0.357594 Si\n0.000519 0.029881 0.142406 Si\n0.000000 0.500000 0.500000 Sn\n0.000000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.500000 0.000000 0.000000 Sn\n0.794829 0.488112 0.616639 O\n0.794829 0.511888 0.883361 O\n0.705171 0.011888 0.616639 O\n0.705171 0.988112 0.883361 O\n0.205171 0.511888 0.383361 O\n0.205171 0.488112 0.116639 O\n0.294829 0.988112 0.383361 O\n0.294829 0.011888 0.116639 O\n0.411181 0.336815 0.630814 O\n0.411181 0.663185 0.869186 O\n0.088819 0.163185 0.630814 O\n0.088819 0.836815 0.869186 O\n0.588819 0.663185 0.369186 O\n0.588819 0.336815 0.130814 O\n0.911181 0.836815 0.369186 O\n0.911181 0.163185 0.130814 O\n0.313964 0.447636 0.919637 O\n0.313964 0.552364 0.580363 O\n0.186036 0.052364 0.919637 O\n0.186036 0.947636 0.580363 O\n0.686036 0.552364 0.080363 O\n0.686036 0.447636 0.419637 O\n0.813964 0.947636 0.080363 O\n0.813964 0.052364 0.419637 O\n0.058699 0.322812 0.501057 O\n0.058699 0.677188 0.998943 O\n0.441301 0.177188 0.501057 O\n0.441301 0.822812 0.998943 O\n0.941301 0.677188 0.498943 O\n0.941301 0.322812 0.001057 O\n0.558699 0.822812 0.498943 O\n0.558699 0.177188 0.001057 O\n0.836400 0.285374 0.788979 O\n0.836400 0.714626 0.711021 O\n0.663600 0.214626 0.788979 O\n0.663600 0.785374 0.711021 O\n0.163600 0.714626 0.211021 O\n0.163600 0.285374 0.288979 O\n0.336400 0.785374 0.211021 O\n0.336400 0.214626 0.288979 O\n0.456336 0.500000 0.750000 O\n0.043664 0.000000 0.750000 O\n0.543664 0.500000 0.250000 O\n0.956336 0.000000 0.250000 O\n",
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"elements": [
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],
"chemical_system": "Ca-O-Si-Sn",
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"density_atomic": 0.07017524317094208,
"volume": 912.0025397575096,
"volume_molar": 8.581574481089405,
"formula_full": "Ca4 Si12 Sn4 O44",
"formula_reduced": "CaSi3SnO11",
"formula_anonymous": "ABC3D11",
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"band_gap": 1.0011,
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"total_magnetization": 8.0011762,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.647000Z",
"spacegroup": 52
},
{
"id": "mp-608366",
"created_at": "2022-09-04T14:40:17.868509Z",
"structure_string": "Cu4 N24\n1.0\n3.117961 0.000000 0.000000\n0.000000 9.188912 0.000000\n0.000000 0.000000 13.601338\nCu N\n4 24\ndirect\n0.750000 0.080840 0.104405 Cu\n0.250000 0.919160 0.895595 Cu\n0.750000 0.419160 0.604405 Cu\n0.250000 0.580840 0.395595 Cu\n0.250000 0.260470 0.969375 N\n0.750000 0.329917 0.187759 N\n0.250000 0.503436 0.678696 N\n0.250000 0.347697 0.522235 N\n0.250000 0.140293 0.416909 N\n0.250000 0.996564 0.178696 N\n0.750000 0.760470 0.530625 N\n0.250000 0.589561 0.746858 N\n0.250000 0.152303 0.022235 N\n0.250000 0.670083 0.812241 N\n0.750000 0.003436 0.821304 N\n0.750000 0.640293 0.083091 N\n0.750000 0.739530 0.030625 N\n0.250000 0.910439 0.246858 N\n0.750000 0.859707 0.583091 N\n0.250000 0.829917 0.312241 N\n0.750000 0.847697 0.977765 N\n0.750000 0.170083 0.687759 N\n0.750000 0.089561 0.753142 N\n0.750000 0.410439 0.253142 N\n0.250000 0.359707 0.916909 N\n0.750000 0.496564 0.321304 N\n0.750000 0.652303 0.477765 N\n0.250000 0.239530 0.469375 N\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Cu-N",
"density": 2.5155817500439244,
"density_atomic": 0.07185245760173255,
"volume": 389.6874363741296,
"volume_molar": 8.381259265173403,
"formula_full": "Cu4 N24",
"formula_reduced": "CuN6",
"formula_anonymous": "AB6",
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"updated_at": "2021-11-28T01:34:48.839000Z",
"spacegroup": 62
}
]
}