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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:42:16.535742Z",
"structure_string": "La6 In2 Co2 S14\n1.0\n5.073457 -8.787486 0.000000\n5.073457 8.787486 0.000000\n0.000000 0.000000 6.258029\nLa In Co S\n6 2 2 14\ndirect\n0.149305 0.370568 0.804169 La\n0.221263 0.850695 0.804169 La\n0.629432 0.778737 0.804169 La\n0.850695 0.629432 0.304169 La\n0.778737 0.149305 0.304169 La\n0.370568 0.221263 0.304169 La\n0.666667 0.333333 0.877124 In\n0.333333 0.666667 0.377124 In\n0.000000 0.000000 0.494914 Co\n0.000000 0.000000 0.994914 Co\n0.872171 0.089337 0.734977 S\n0.217166 0.127829 0.734977 S\n0.910663 0.782834 0.734977 S\n0.127829 0.910663 0.234977 S\n0.782834 0.872171 0.234977 S\n0.089337 0.217166 0.234977 S\n0.433133 0.512609 0.542619 S\n0.079476 0.566867 0.542619 S\n0.487391 0.920524 0.542619 S\n0.566867 0.487391 0.042619 S\n0.920524 0.433133 0.042619 S\n0.512609 0.079476 0.042619 S\n0.666667 0.333333 0.491379 S\n0.333333 0.666667 0.991379 S\n",
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{
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"structure_string": "Si2 N6 F14\n1.0\n8.491481 0.000000 0.000000\n0.000000 8.491481 0.000000\n0.000000 0.000000 4.278443\nSi N F\n2 6 14\ndirect\n0.500000 0.000000 0.000000 Si\n0.000000 0.500000 0.000000 Si\n0.813842 0.313842 0.500000 N\n0.186158 0.686158 0.500000 N\n0.313842 0.186158 0.500000 N\n0.686158 0.813842 0.500000 N\n0.500000 0.500000 0.000000 N\n0.000000 0.000000 0.000000 N\n0.845299 0.345299 0.000000 F\n0.154701 0.654701 0.000000 F\n0.345299 0.154701 0.000000 F\n0.654701 0.845299 0.000000 F\n0.603669 0.103669 0.745796 F\n0.396331 0.896331 0.745796 F\n0.103669 0.396331 0.745796 F\n0.896331 0.603669 0.745796 F\n0.396331 0.896331 0.254204 F\n0.603669 0.103669 0.254204 F\n0.896331 0.603669 0.254204 F\n0.103669 0.396331 0.254204 F\n0.500000 0.500000 0.500000 F\n0.000000 0.000000 0.500000 F\n",
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{
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"structure_string": "Mn1 Ga1 Ir2\n1.0\n3.064730 0.000000 0.000000\n0.000000 3.064730 0.000000\n0.000000 0.000000 6.076534\nMn Ga Ir\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.248055 Ir\n0.500000 0.500000 0.751945 Ir\n",
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{
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{
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{
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"structure_string": "Cu8 O6\n1.0\n-2.954803 2.954803 4.918373\n2.954803 -2.954803 4.918373\n2.954803 2.954803 -4.918373\nCu O\n8 6\ndirect\n0.375000 0.625000 0.250000 Cu\n0.875000 0.625000 0.250000 Cu\n0.375000 0.125000 0.750000 Cu\n0.375000 0.625000 0.750000 Cu\n0.375000 0.125000 0.250000 Cu\n0.875000 0.125000 0.250000 Cu\n0.875000 0.625000 0.750000 Cu\n0.875000 0.125000 0.750000 Cu\n0.250000 0.750000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.762953 0.762953 0.000000 O\n0.512953 0.012953 0.500000 O\n0.987047 0.487047 0.500000 O\n0.237047 0.237047 0.000000 O\n",
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"energy_uncorrected": -69.66358815,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0466442,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.299000Z",
"spacegroup": 141
},
{
"id": "mp-759544",
"created_at": "2022-09-04T14:42:16.560785Z",
"structure_string": "In6 Cu6 O16\n1.0\n1.791576 1.031847 5.834616\n5.142573 -8.875799 -0.001498\n5.222864 3.005127 0.060407\nIn Cu O\n6 6 16\ndirect\n0.460144 0.166705 0.015122 In\n0.500106 0.500022 0.999885 In\n0.499939 0.000006 0.500089 In\n0.539543 0.833167 0.985029 In\n0.460176 0.333314 0.515148 In\n0.539959 0.666630 0.484755 In\n0.999961 0.000069 0.999966 Cu\n0.984725 0.307451 0.984412 Cu\n0.984889 0.192624 0.484256 Cu\n0.015424 0.692527 0.015283 Cu\n0.000037 0.500098 0.499996 Cu\n0.015034 0.807262 0.516121 Cu\n0.020897 0.155115 0.161344 O\n0.673468 0.010065 0.108808 O\n0.657562 0.328666 0.115947 O\n0.305086 0.159600 0.409286 O\n0.020722 0.344196 0.660852 O\n0.326478 0.510179 0.391175 O\n0.326325 0.989863 0.891273 O\n0.694835 0.659400 0.090649 O\n0.657779 0.171340 0.615921 O\n0.979368 0.656057 0.339184 O\n0.305129 0.340575 0.909156 O\n0.341821 0.828528 0.384545 O\n0.673666 0.489778 0.608681 O\n0.342569 0.671273 0.883823 O\n0.695204 0.840297 0.590906 O\n0.979153 0.845161 0.838285 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"In",
"Cu",
"O"
],
"chemical_system": "Cu-In-O",
"density": 6.1279603579726984,
"density_atomic": 0.07791556797391122,
"volume": 359.36335610587287,
"volume_molar": 7.729059694484185,
"formula_full": "In6 Cu6 O16",
"formula_reduced": "In3Cu3O8",
"formula_anonymous": "A3B3C8",
"energy": -161.41996362,
"energy_per_atom": -5.764998700714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.42796362,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1316982,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.733000Z",
"spacegroup": 14
}
]
}