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{
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{
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"formula_full": "Ca4 Ti4 Si4 O20",
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{
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"structure_string": "Cu6 Re6 O24\n1.0\n9.747058 0.000000 0.000000\n-1.678726 6.416899 0.000000\n-1.566132 -0.982855 7.638955\nCu Re O\n6 6 24\ndirect\n0.210687 0.984708 0.116638 Cu\n0.542150 0.325395 0.461298 Cu\n0.212725 0.440223 0.739121 Cu\n0.787275 0.559777 0.260879 Cu\n0.457850 0.674605 0.538702 Cu\n0.789313 0.015292 0.883362 Cu\n0.879776 0.103771 0.403581 Re\n0.452032 0.235768 0.949444 Re\n0.133547 0.341717 0.227449 Re\n0.866453 0.658283 0.772551 Re\n0.547968 0.764232 0.050556 Re\n0.120224 0.896229 0.596419 Re\n0.900752 0.037782 0.636225 O\n0.594253 0.115369 0.905877 O\n0.243022 0.059780 0.789779 O\n0.962861 0.151451 0.134601 O\n0.713493 0.199228 0.453227 O\n0.331287 0.199966 0.192862 O\n0.444232 0.292987 0.713339 O\n0.217930 0.346790 0.978270 O\n0.078154 0.268082 0.490613 O\n0.977071 0.447754 0.218321 O\n0.591252 0.391716 0.129878 O\n0.698244 0.528764 0.576770 O\n0.301756 0.471236 0.423230 O\n0.408748 0.608284 0.870121 O\n0.022929 0.552246 0.781679 O\n0.921846 0.731918 0.509387 O\n0.782070 0.653210 0.021730 O\n0.555768 0.707013 0.286661 O\n0.668713 0.800034 0.807138 O\n0.286507 0.800772 0.546773 O\n0.037139 0.848549 0.865399 O\n0.756978 0.940220 0.210221 O\n0.405747 0.884631 0.094123 O\n0.099248 0.962218 0.363775 O\n",
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"density_atomic": 0.07534766445433874,
"volume": 477.7852141895688,
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"formula_full": "Cu6 Re6 O24",
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"spacegroup": 2
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{
"id": "mp-1114240",
"created_at": "2022-09-04T14:45:18.757085Z",
"structure_string": "Na2 Li1 Mn1 F6\n1.0\n5.560714 0.000000 0.000000\n2.780357 4.815719 0.000000\n2.780357 1.605240 4.540304\nNa Li Mn F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.246396 0.753604 0.246396 F\n0.753604 0.753604 0.246396 F\n0.753604 0.246396 0.753604 F\n0.753604 0.246396 0.246396 F\n0.246396 0.753604 0.753604 F\n0.246396 0.246396 0.753604 F\n",
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"volume": 121.58405649384488,
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"formula_full": "Na2 Li1 Mn1 F6",
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"formula_anonymous": "ABC2D6",
"energy": -53.96558792,
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{
"id": "mp-582146",
"created_at": "2022-09-04T14:45:18.807913Z",
"structure_string": "Cs2 Nb8 Cl22\n1.0\n7.054546 0.000000 0.000000\n0.000000 7.163429 0.000000\n0.000000 0.000000 16.296152\nCs Nb Cl\n2 8 22\ndirect\n0.500000 0.518336 0.750000 Cs\n0.500000 0.481664 0.250000 Cs\n0.000000 0.882132 0.359067 Nb\n0.786243 0.000000 0.000000 Nb\n0.213757 0.000000 0.000000 Nb\n0.000000 0.882132 0.140933 Nb\n0.000000 0.117868 0.640933 Nb\n0.213757 0.000000 0.500000 Nb\n0.786243 0.000000 0.500000 Nb\n0.000000 0.117868 0.859067 Nb\n0.500000 0.129722 0.082729 Cl\n0.249191 0.697152 0.077053 Cl\n0.769766 0.012435 0.250000 Cl\n0.000000 0.798660 0.914155 Cl\n0.000000 0.201340 0.085845 Cl\n0.500000 0.870278 0.917271 Cl\n0.769766 0.987565 0.750000 Cl\n0.000000 0.798660 0.585845 Cl\n0.750809 0.697152 0.077053 Cl\n0.000000 0.610266 0.250000 Cl\n0.000000 0.201340 0.414155 Cl\n0.000000 0.389734 0.750000 Cl\n0.230234 0.987565 0.750000 Cl\n0.750809 0.697152 0.422947 Cl\n0.750809 0.302848 0.577053 Cl\n0.249191 0.302848 0.922947 Cl\n0.750809 0.302848 0.922947 Cl\n0.249191 0.697152 0.422947 Cl\n0.500000 0.129722 0.417271 Cl\n0.249191 0.302848 0.577053 Cl\n0.230234 0.012435 0.250000 Cl\n0.500000 0.870278 0.582729 Cl\n",
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{
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{
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{
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"structure_string": "Li6 Mn4 Si4 O16\n1.0\n-0.078838 -5.504642 5.150994\n6.349859 0.049492 5.103199\n0.097439 5.397450 5.035324\nLi Mn Si O\n6 4 4 16\ndirect\n0.781001 0.253828 0.445985 Li\n0.281064 0.253751 0.946164 Li\n0.530986 0.753742 0.199292 Li\n0.031133 0.753615 0.699460 Li\n0.967530 0.747012 0.294393 Li\n0.467421 0.747075 0.794375 Li\n0.571549 0.007625 0.392558 Mn\n0.923292 0.489610 0.098386 Mn\n0.071794 0.007792 0.892080 Mn\n0.423477 0.489645 0.598475 Mn\n0.667684 0.993802 0.831978 Si\n0.167514 0.993561 0.332205 Si\n0.328432 0.508010 0.173764 Si\n0.828503 0.507930 0.673807 Si\n0.857370 0.974232 0.985816 O\n0.357315 0.974095 0.485822 O\n0.246704 0.001559 0.123103 O\n0.747231 0.001853 0.623005 O\n0.953977 0.199958 0.275317 O\n0.454036 0.200093 0.775210 O\n0.932072 0.290662 0.659090 O\n0.432188 0.290467 0.159573 O\n0.132752 0.521310 0.257663 O\n0.633082 0.520909 0.758330 O\n0.505016 0.501234 0.325184 O\n0.005047 0.501175 0.825212 O\n0.743461 0.727888 0.431138 O\n0.243519 0.727879 0.931055 O\n0.650049 0.780097 0.967033 O\n0.150156 0.779729 0.467501 O\n",
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{
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"structure_string": "Pu1 Se1\n1.0\n0.000000 2.941539 2.941539\n2.941539 0.000000 2.941539\n2.941539 2.941539 0.000000\nPu Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 Se\n",
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{
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"structure_string": "K1 Rb2 Ni1 F6\n1.0\n0.000000 4.448818 4.448818\n4.448818 0.000000 4.448818\n4.448818 4.448818 0.000000\nK Rb Ni F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ni\n0.784090 0.215910 0.784090 F\n0.215910 0.215910 0.784090 F\n0.784090 0.784090 0.215910 F\n0.784090 0.215910 0.215910 F\n0.215910 0.784090 0.215910 F\n0.215910 0.784090 0.784090 F\n",
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:00.334000Z",
"spacegroup": 225
},
{
"id": "mp-1114045",
"created_at": "2022-09-04T14:45:18.840253Z",
"structure_string": "Rb2 Y1 In1 Cl6\n1.0\n0.000000 5.690817 5.690817\n5.690817 0.000000 5.690817\n5.690817 5.690817 0.000000\nRb Y In 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 Y\n0.500000 0.500000 0.500000 In\n0.767893 0.232107 0.232107 Cl\n0.232107 0.232107 0.767893 Cl\n0.232107 0.767893 0.767893 Cl\n0.232107 0.767893 0.232107 Cl\n0.767893 0.232107 0.767893 Cl\n0.767893 0.767893 0.232107 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Y",
"In",
"Cl"
],
"chemical_system": "Cl-In-Rb-Y",
"density": 2.646138129105735,
"density_atomic": 0.02712977198798614,
"volume": 368.5987484313651,
"volume_molar": 22.197535470135097,
"formula_full": "Rb2 Y1 In1 Cl6",
"formula_reduced": "Rb2YInCl6",
"formula_anonymous": "ABC2D6",
"energy": -44.48569227,
"energy_per_atom": -4.448569227,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.80169227,
"band_gap": 3.3242000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008875,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.346000Z",
"spacegroup": 225
}
]
}