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{
"id": "mp-1184761",
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{
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{
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{
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"structure_string": "In6 N2 O6\n1.0\n-3.281645 3.298517 4.628098\n3.281645 -3.298517 4.628098\n3.281645 3.298517 -4.628098\nIn N O\n6 2 6\ndirect\n0.991306 0.000000 0.991306 In\n0.395997 0.633954 0.262042 In\n0.991306 0.500000 0.491306 In\n0.628088 0.366046 0.762042 In\n0.501734 0.002874 0.998860 In\n0.995986 0.997126 0.498860 In\n0.787581 0.763933 0.523648 N\n0.759714 0.236067 0.023648 N\n0.245775 0.761727 0.984048 O\n0.246544 0.757820 0.513059 O\n0.755239 0.766514 0.013059 O\n0.755239 0.242180 0.488725 O\n0.222321 0.238273 0.484048 O\n0.246544 0.233486 0.988725 O\n",
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{
"id": "mp-1640674",
"created_at": "2022-09-04T14:39:16.377605Z",
"structure_string": "Li8 Ti6 Co6 O24\n1.0\n5.289348 1.501441 -2.573242\n-1.683742 -8.195956 -5.104468\n-5.273515 3.058256 -5.075273\nLi Ti Co O\n8 6 6 24\ndirect\n0.333625 0.749517 0.582020 Li\n0.323763 0.246325 0.085797 Li\n0.331886 0.997710 0.332835 Li\n0.335440 0.500213 0.832191 Li\n0.008939 0.230392 0.770578 Li\n0.015353 0.732979 0.266094 Li\n0.652559 0.263199 0.403539 Li\n0.657221 0.770068 0.897030 Li\n0.828947 0.751438 0.577931 Ti\n0.820869 0.255794 0.080194 Ti\n0.144064 0.255330 0.419426 Ti\n0.147540 0.755528 0.918958 Ti\n0.511962 0.241963 0.738288 Ti\n0.517382 0.741514 0.237089 Ti\n0.834971 0.000442 0.332572 Co\n0.170313 0.498919 0.165973 Co\n0.497650 0.500294 0.501880 Co\n0.835888 0.500620 0.832401 Co\n0.168580 0.998689 0.666120 Co\n0.497576 0.001491 0.002030 Co\n0.288768 0.125240 0.867946 O\n0.292550 0.625277 0.366301 O\n0.378611 0.875486 0.800919 O\n0.376556 0.374433 0.302045 O\n0.270833 0.364434 0.625806 O\n0.271558 0.863222 0.124902 O\n0.401170 0.134724 0.543585 O\n0.402203 0.634047 0.041889 O\n0.070214 0.869656 0.472229 O\n0.066270 0.368942 0.974403 O\n0.598133 0.131725 0.196274 O\n0.601597 0.632073 0.694040 O\n0.073234 0.139129 0.228061 O\n0.076193 0.638748 0.725507 O\n0.596988 0.861870 0.441724 O\n0.593009 0.363964 0.943625 O\n0.924089 0.861893 0.782579 O\n0.920811 0.362636 0.285198 O\n0.746990 0.639196 0.382916 O\n0.742124 0.140480 0.886271 O\n0.958307 0.125982 0.550102 O\n0.960212 0.626131 0.048044 O\n0.710349 0.373736 0.620937 O\n0.711368 0.874551 0.118407 O\n",
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{
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"structure_string": "Li1 Cd3\n1.0\n0.000000 3.449262 3.449262\n3.449262 0.000000 3.449262\n3.449262 3.449262 0.000000\nLi Cd\n1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Cd\n0.750000 0.750000 0.750000 Cd\n0.500000 0.500000 0.500000 Cd\n",
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{
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{
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{
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"id": "mp-1111723",
"created_at": "2022-09-04T14:39:16.526295Z",
"structure_string": "Rb2 Tl1 Ag1 Br6\n1.0\n0.000000 5.624950 5.624950\n5.624950 0.000000 5.624950\n5.624950 5.624950 0.000000\nRb Tl Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Ag\n0.748351 0.251649 0.251649 Br\n0.251649 0.251649 0.748351 Br\n0.251649 0.748351 0.748351 Br\n0.251649 0.748351 0.251649 Br\n0.748351 0.251649 0.748351 Br\n0.748351 0.748351 0.251649 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Tl",
"Ag",
"Br"
],
"chemical_system": "Ag-Br-Rb-Tl",
"density": 4.490699223048228,
"density_atomic": 0.02809402763105969,
"volume": 355.94753914687476,
"volume_molar": 21.4356618391809,
"formula_full": "Rb2 Tl1 Ag1 Br6",
"formula_reduced": "Rb2TlAgBr6",
"formula_anonymous": "ABC2D6",
"energy": -30.12652254,
"energy_per_atom": -3.012652254,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.92252254,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022918,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.703000Z",
"spacegroup": 225
}
]
}