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{
"id": "mp-1110583",
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{
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"structure_string": "Rb2 S1 Br1 Cl6\n1.0\n0.000000 5.337497 5.337497\n5.337497 0.000000 5.337497\n5.337497 5.337497 0.000000\nRb S Br Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 Br\n0.218936 0.781064 0.781064 Cl\n0.218936 0.781064 0.218936 Cl\n0.781064 0.218936 0.781064 Cl\n0.781064 0.781064 0.218936 Cl\n0.218936 0.218936 0.781064 Cl\n0.781064 0.218936 0.218936 Cl\n",
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{
"id": "mp-989388",
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"structure_string": "Rb2 S1 Cl6 F1\n1.0\n0.000000 5.019538 5.019538\n5.019538 0.000000 5.019538\n5.019538 5.019538 0.000000\nRb S Cl F\n2 1 6 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 S\n0.229588 0.770412 0.770412 Cl\n0.229588 0.770412 0.229588 Cl\n0.770412 0.229588 0.770412 Cl\n0.770412 0.770412 0.229588 Cl\n0.229588 0.229588 0.770412 Cl\n0.770412 0.229588 0.229588 Cl\n0.500000 0.500000 0.500000 F\n",
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"formula_full": "Rb2 S1 Cl6 F1",
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{
"id": "mp-1219615",
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"structure_string": "Rb4 S4 N4 O4\n1.0\n0.000000 6.686181 0.000000\n0.000000 0.000000 7.623745\n8.370014 0.000000 0.000000\nRb S N O\n4 4 4 4\ndirect\n0.249155 0.356991 0.642156 Rb\n0.250845 0.143009 0.142156 Rb\n0.749155 0.643009 0.357844 Rb\n0.750845 0.856991 0.857844 Rb\n0.247699 0.837086 0.608857 S\n0.252301 0.662914 0.108857 S\n0.747699 0.162914 0.391143 S\n0.752301 0.337086 0.891143 S\n0.056482 0.739696 0.609240 N\n0.443518 0.760304 0.109240 N\n0.556482 0.260304 0.390760 N\n0.943518 0.239696 0.890760 N\n0.946478 0.260052 0.390030 O\n0.553522 0.239948 0.890030 O\n0.446478 0.739948 0.609970 O\n0.053522 0.760052 0.109970 O\n",
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{
"id": "mp-1193559",
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"structure_string": "Rb4 S4 N4 O16\n1.0\n6.065227 0.000000 0.000000\n0.000000 7.916031 0.000000\n0.000000 0.000000 10.912101\nRb S N O\n4 4 4 16\ndirect\n0.250000 0.183114 0.593332 Rb\n0.250000 0.683114 0.906668 Rb\n0.750000 0.816886 0.406668 Rb\n0.750000 0.316886 0.093332 Rb\n0.250000 0.230133 0.920762 S\n0.250000 0.730133 0.579238 S\n0.750000 0.769867 0.079238 S\n0.750000 0.269867 0.420762 S\n0.250000 0.484826 0.304634 N\n0.250000 0.984826 0.195366 N\n0.750000 0.515174 0.695366 N\n0.750000 0.015174 0.804634 N\n0.051162 0.296388 0.855279 O\n0.448838 0.796388 0.644721 O\n0.551162 0.703612 0.144721 O\n0.948838 0.203612 0.355279 O\n0.948838 0.703612 0.144721 O\n0.551162 0.203612 0.355279 O\n0.448838 0.296388 0.855279 O\n0.051162 0.796388 0.644721 O\n0.250000 0.043326 0.912568 O\n0.250000 0.543326 0.587432 O\n0.750000 0.956674 0.087432 O\n0.750000 0.456674 0.412568 O\n0.250000 0.786339 0.449534 O\n0.250000 0.286339 0.050466 O\n0.750000 0.213661 0.550466 O\n0.750000 0.713661 0.949534 O\n",
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"formula_full": "Rb4 S4 N4 O16",
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},
{
"id": "mp-728777",
"created_at": "2022-09-04T14:48:22.498314Z",
"structure_string": "Rb4 S4 N2 O12\n1.0\n3.898266 6.441149 0.000000\n-3.898266 6.441149 0.000000\n0.000000 0.560495 7.737078\nRb S N O\n4 4 2 12\ndirect\n0.288812 0.008325 0.137042 Rb\n0.991675 0.711188 0.362958 Rb\n0.711188 0.991675 0.862958 Rb\n0.008325 0.288812 0.637042 Rb\n0.768654 0.426651 0.135670 S\n0.573349 0.231346 0.364330 S\n0.231346 0.573349 0.864330 S\n0.426651 0.768654 0.635670 S\n0.568870 0.431130 0.250000 N\n0.431130 0.568870 0.750000 N\n0.815766 0.286628 0.996011 O\n0.713372 0.184234 0.503989 O\n0.184234 0.713372 0.003989 O\n0.286628 0.815766 0.496011 O\n0.696500 0.635698 0.075376 O\n0.364302 0.303500 0.424624 O\n0.303500 0.364302 0.924624 O\n0.635698 0.696500 0.575376 O\n0.933472 0.360168 0.256139 O\n0.639832 0.066528 0.243861 O\n0.066528 0.639832 0.743861 O\n0.360168 0.933472 0.756139 O\n",
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{
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"created_at": "2022-09-04T14:41:55.668192Z",
"structure_string": "Rb4 S4 O12 F4\n1.0\n0.000000 6.231943 0.000000\n0.000000 0.000000 7.744865\n9.066372 0.000000 0.000000\nRb S O F\n4 4 12 4\ndirect\n0.250000 0.342039 0.825020 Rb\n0.250000 0.157961 0.325020 Rb\n0.750000 0.657961 0.174980 Rb\n0.750000 0.842039 0.674980 Rb\n0.250000 0.802034 0.938972 S\n0.250000 0.697966 0.438972 S\n0.750000 0.197966 0.061027 S\n0.750000 0.302034 0.561028 S\n0.053193 0.705543 0.911901 O\n0.446807 0.794457 0.411901 O\n0.553193 0.294457 0.088099 O\n0.946807 0.205543 0.588099 O\n0.946807 0.294457 0.088099 O\n0.553193 0.205543 0.588099 O\n0.446807 0.705543 0.911901 O\n0.053193 0.794457 0.411901 O\n0.250000 0.912640 0.067330 O\n0.250000 0.587360 0.567330 O\n0.750000 0.087360 0.932670 O\n0.750000 0.412640 0.432670 O\n0.250000 0.941965 0.800258 F\n0.250000 0.558035 0.300258 F\n0.750000 0.058035 0.199742 F\n0.750000 0.441965 0.699742 F\n",
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{
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"structure_string": "Rb2 S2 O8 F2\n1.0\n5.633415 0.000000 0.000000\n-0.394887 5.744444 0.000000\n-2.210010 -1.548572 7.265178\nRb S O F\n2 2 8 2\ndirect\n0.109545 0.335476 0.241204 Rb\n0.890455 0.664524 0.758796 Rb\n0.383570 0.224381 0.788000 S\n0.616430 0.775619 0.212000 S\n0.174663 0.183360 0.858366 O\n0.658987 0.626399 0.347957 O\n0.367174 0.733059 0.078880 O\n0.341013 0.373601 0.652043 O\n0.566561 0.042911 0.314340 O\n0.433439 0.957089 0.685660 O\n0.825337 0.816640 0.141634 O\n0.632826 0.266941 0.921120 O\n0.794264 0.147295 0.473692 F\n0.205736 0.852705 0.526308 F\n",
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{
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"structure_string": "Rb2 S2 O4 F2\n1.0\n6.030025 0.000000 0.000000\n0.000000 4.885633 0.000000\n0.000000 2.261246 7.046331\nRb S O F\n2 2 4 2\ndirect\n0.750000 0.843156 0.284770 Rb\n0.250000 0.156844 0.715230 Rb\n0.750000 0.600997 0.816097 S\n0.250000 0.399003 0.183903 S\n0.546997 0.665225 0.698260 O\n0.046997 0.334775 0.301740 O\n0.453003 0.334775 0.301740 O\n0.953003 0.665225 0.698260 O\n0.250000 0.791989 0.123303 F\n0.750000 0.208011 0.876697 F\n",
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{
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"structure_string": "Rb2 Sb1 Au1 Br6\n1.0\n0.000000 5.637466 5.637466\n5.637466 0.000000 5.637466\n5.637466 5.637466 0.000000\nRb Sb Au 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 Sb\n0.500000 0.500000 0.500000 Au\n0.749601 0.250399 0.250399 Br\n0.250399 0.250399 0.749601 Br\n0.250399 0.749601 0.749601 Br\n0.250399 0.749601 0.250399 Br\n0.749601 0.250399 0.749601 Br\n0.749601 0.749601 0.250399 Br\n",
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{
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"structure_string": "Rb2 Sb1 Au1 Cl6\n1.0\n0.000000 5.376754 5.376754\n5.376754 0.000000 5.376754\n5.376754 5.376754 0.000000\nRb Sb Au Cl\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 Sb\n0.500000 0.500000 0.500000 Au\n0.751898 0.248102 0.248102 Cl\n0.248102 0.248102 0.751898 Cl\n0.248102 0.751898 0.751898 Cl\n0.248102 0.751898 0.248102 Cl\n0.751898 0.248102 0.751898 Cl\n0.751898 0.751898 0.248102 Cl\n",
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{
"id": "mp-1111402",
"created_at": "2022-09-04T14:48:29.376960Z",
"structure_string": "Rb2 Sb1 Au1 F6\n1.0\n0.000000 4.691483 4.691483\n4.691483 0.000000 4.691483\n4.691483 4.691483 0.000000\nRb Sb Au F\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 Sb\n0.500000 0.500000 0.500000 Au\n0.767254 0.232746 0.232746 F\n0.232746 0.232746 0.767254 F\n0.232746 0.767254 0.767254 F\n0.232746 0.767254 0.232746 F\n0.767254 0.232746 0.767254 F\n0.767254 0.767254 0.232746 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Sb",
"Au",
"F"
],
"chemical_system": "Au-F-Rb-Sb",
"density": 4.853731273281723,
"density_atomic": 0.04842164768344114,
"volume": 206.51920119231553,
"volume_molar": 12.43687699222884,
"formula_full": "Rb2 Sb1 Au1 F6",
"formula_reduced": "Rb2SbAuF6",
"formula_anonymous": "ABC2D6",
"energy": -44.25629774,
"energy_per_atom": -4.425629774,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.48429774,
"band_gap": 0.7453999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007836,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:57.526000Z",
"spacegroup": 225
}
]
}