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{
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{
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"structure_string": "Ca12 B4 I12 N8\n1.0\n6.410885 -8.455573 0.000000\n6.410885 8.455573 0.000000\n-4.741511 0.000000 9.492852\nCa B I N\n12 4 12 8\ndirect\n0.976109 0.761131 0.735060 Ca\n0.761131 0.735060 0.976109 Ca\n0.735060 0.976109 0.761131 Ca\n0.023891 0.264940 0.238869 Ca\n0.238869 0.023891 0.264939 Ca\n0.264940 0.238869 0.023891 Ca\n0.500000 0.220243 0.779757 Ca\n0.220243 0.779757 0.500000 Ca\n0.779757 0.500000 0.220243 Ca\n0.500000 0.015722 0.984278 Ca\n0.015722 0.984278 0.500000 Ca\n0.984278 0.500000 0.015722 Ca\n0.000000 0.764818 0.235182 B\n0.764818 0.235182 0.000000 B\n0.235182 0.000000 0.764818 B\n0.000000 0.000000 0.000000 B\n0.745277 0.470377 0.734715 I\n0.470377 0.734715 0.745277 I\n0.734715 0.745277 0.470377 I\n0.254723 0.265285 0.529623 I\n0.529623 0.254723 0.265285 I\n0.265285 0.529623 0.254723 I\n0.000000 0.501689 0.498311 I\n0.501689 0.498311 0.000000 I\n0.498311 0.000000 0.501689 I\n0.000000 0.228109 0.771891 I\n0.228109 0.771891 0.000000 I\n0.771891 0.000000 0.228109 I\n0.894102 0.654756 0.127698 N\n0.654756 0.127698 0.894102 N\n0.127698 0.894102 0.654756 N\n0.105898 0.872302 0.345244 N\n0.345244 0.105898 0.872302 N\n0.872302 0.345244 0.105898 N\n0.891460 0.891460 0.891460 N\n0.108540 0.108540 0.108540 N\n",
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"elements": [
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],
"chemical_system": "B-Ca-I-N",
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"density_atomic": 0.03497959407399115,
"volume": 1029.1714627634162,
"volume_molar": 17.216153930378862,
"formula_full": "Ca12 B4 I12 N8",
"formula_reduced": "Ca3BI3N2",
"formula_anonymous": "AB2C3D3",
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"updated_at": "2021-11-28T01:35:22.494000Z",
"spacegroup": 155
},
{
"id": "mp-541283",
"created_at": "2022-09-04T14:41:31.512347Z",
"structure_string": "In4 Ga4 Br16\n1.0\n7.620525 0.000000 0.000000\n0.000000 9.289532 0.000000\n0.000000 3.472980 12.875888\nIn Ga Br\n4 4 16\ndirect\n0.879616 0.000000 0.250000 In\n0.120384 0.000000 0.750000 In\n0.408544 0.500000 0.250000 In\n0.591456 0.500000 0.750000 In\n0.714856 0.215666 0.546696 Ga\n0.714856 0.784334 0.953304 Ga\n0.285144 0.784334 0.453304 Ga\n0.285144 0.215666 0.046696 Ga\n0.076356 0.664315 0.370359 Br\n0.076356 0.335685 0.129641 Br\n0.923644 0.335685 0.629641 Br\n0.923644 0.664315 0.870359 Br\n0.431449 0.714662 0.910930 Br\n0.431449 0.285338 0.589070 Br\n0.568551 0.285338 0.089070 Br\n0.568551 0.714662 0.410930 Br\n0.751637 0.297384 0.363246 Br\n0.751637 0.702616 0.136754 Br\n0.248363 0.702616 0.636754 Br\n0.248363 0.297384 0.863246 Br\n0.233018 0.042797 0.397602 Br\n0.233018 0.957203 0.102398 Br\n0.766982 0.957203 0.602398 Br\n0.766982 0.042797 0.897602 Br\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Ga",
"Br"
],
"chemical_system": "Br-Ga-In",
"density": 3.673829293680699,
"density_atomic": 0.02633027070028055,
"volume": 911.4984146267922,
"volume_molar": 22.87154898083077,
"formula_full": "In4 Ga4 Br16",
"formula_reduced": "InGaBr4",
"formula_anonymous": "ABC4",
"energy": -77.81026195999999,
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"updated_at": "2021-11-28T01:35:22.896000Z",
"spacegroup": 13
},
{
"id": "mp-540856",
"created_at": "2022-09-04T14:41:32.084573Z",
"structure_string": "Tm16 Ga6 Co2\n1.0\n4.937566 -8.552116 0.000000\n4.937566 8.552116 0.000000\n0.000000 0.000000 6.835605\nTm Ga Co\n16 6 2\ndirect\n0.173281 0.826719 0.990347 Tm\n0.346561 0.173281 0.490347 Tm\n0.826719 0.653439 0.490347 Tm\n0.173281 0.346561 0.990347 Tm\n0.653439 0.826719 0.990347 Tm\n0.826719 0.173281 0.490347 Tm\n0.333333 0.666667 0.671662 Tm\n0.666667 0.333333 0.171662 Tm\n0.464192 0.535808 0.291743 Tm\n0.928383 0.464192 0.791743 Tm\n0.535808 0.071617 0.791743 Tm\n0.464192 0.928383 0.291743 Tm\n0.071617 0.535808 0.291743 Tm\n0.535808 0.464192 0.791743 Tm\n0.000000 0.000000 0.268277 Tm\n0.000000 0.000000 0.768277 Tm\n0.163440 0.836560 0.539363 Ga\n0.326880 0.163440 0.039363 Ga\n0.836560 0.673120 0.039363 Ga\n0.163440 0.326880 0.539363 Ga\n0.673120 0.836560 0.539363 Ga\n0.836560 0.163440 0.039363 Ga\n0.333333 0.666667 0.057706 Co\n0.666667 0.333333 0.557706 Co\n",
"nsites": 24,
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"elements": [
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"Ga",
"Co"
],
"chemical_system": "Co-Ga-Tm",
"density": 9.317232669847531,
"density_atomic": 0.0415736150558919,
"volume": 577.2892246135971,
"volume_molar": 14.485487374393076,
"formula_full": "Tm16 Ga6 Co2",
"formula_reduced": "Tm8Ga3Co",
"formula_anonymous": "AB3C8",
"energy": -114.17013952,
"energy_per_atom": -4.757089146666667,
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"updated_at": "2021-11-28T01:35:22.331000Z",
"spacegroup": 186
}
]
}