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{
"id": "mp-867773",
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{
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{
"id": "mp-1206161",
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"structure_string": "Tm1 In5 Rh1\n1.0\n4.675349 0.000000 0.000000\n0.000000 4.675349 0.000000\n0.000000 0.000000 7.460308\nTm In Rh\n1 5 1\ndirect\n0.000000 0.000000 0.000000 Tm\n0.000000 0.500000 0.299089 In\n0.000000 0.500000 0.700911 In\n0.500000 0.000000 0.299089 In\n0.500000 0.000000 0.700911 In\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.500000 Rh\n",
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{
"id": "mp-1176045",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.160193 0.000000 0.000000\n-1.752981 -5.607261 0.000000\n-1.718714 0.444095 -9.930611\nLi Mn Co O\n9 2 5 16\ndirect\n0.502560 0.875286 0.131954 Li\n0.507369 0.129109 0.378995 Li\n0.505302 0.384495 0.617102 Li\n0.501195 0.626010 0.872092 Li\n0.494955 0.375958 0.128444 Li\n0.497863 0.625463 0.378505 Li\n0.493951 0.864798 0.617318 Li\n0.498239 0.122228 0.873405 Li\n0.001185 0.502921 0.501501 Li\n0.995017 0.998086 0.998954 Mn\n0.003270 0.253332 0.746040 Mn\n0.004785 0.253207 0.261035 Co\n0.003426 0.746264 0.745208 Co\n0.003234 0.502270 0.005904 Co\n0.993262 0.743631 0.258171 Co\n0.997714 0.995374 0.498642 Co\n0.765595 0.700511 0.052632 O\n0.759423 0.938810 0.315725 O\n0.775081 0.186230 0.576144 O\n0.792826 0.441825 0.813018 O\n0.778188 0.180334 0.062838 O\n0.763579 0.448174 0.300965 O\n0.775445 0.703764 0.576939 O\n0.772793 0.960454 0.820814 O\n0.216256 0.044614 0.175398 O\n0.236536 0.302314 0.425553 O\n0.241128 0.540473 0.697198 O\n0.211674 0.816791 0.930305 O\n0.231876 0.558943 0.176656 O\n0.233992 0.826093 0.435117 O\n0.218134 0.058301 0.692677 O\n0.224148 0.293938 0.934753 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-567873",
"created_at": "2022-09-04T14:42:01.741362Z",
"structure_string": "Rb4 Sm4 Ge4 Se16\n1.0\n6.855651 0.000000 0.000000\n0.000000 7.121736 0.000000\n0.000000 0.000000 18.125346\nRb Sm Ge Se\n4 4 4 16\ndirect\n0.509862 0.995120 0.531459 Rb\n0.990138 0.004880 0.031459 Rb\n0.009862 0.504880 0.468541 Rb\n0.490138 0.495120 0.968541 Rb\n0.792704 0.020765 0.774237 Sm\n0.292704 0.479235 0.225763 Sm\n0.207296 0.520765 0.725763 Sm\n0.707296 0.979235 0.274237 Sm\n0.789781 0.513782 0.163713 Ge\n0.210219 0.013782 0.336287 Ge\n0.710219 0.486218 0.663713 Ge\n0.289781 0.986218 0.836287 Ge\n0.099558 0.083127 0.214845 Se\n0.445594 0.255244 0.358050 Se\n0.562882 0.986929 0.915161 Se\n0.095829 0.262521 0.850923 Se\n0.945594 0.244756 0.641950 Se\n0.404171 0.737479 0.350923 Se\n0.595829 0.237479 0.149077 Se\n0.400442 0.916873 0.714845 Se\n0.900442 0.583127 0.285155 Se\n0.599558 0.416873 0.785155 Se\n0.437118 0.486929 0.584839 Se\n0.904171 0.762521 0.649077 Se\n0.937118 0.013071 0.415161 Se\n0.554406 0.755244 0.141950 Se\n0.062882 0.513071 0.084839 Se\n0.054406 0.744756 0.858050 Se\n",
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"formula_full": "Rb4 Sm4 Ge4 Se16",
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{
"id": "mp-728750",
"created_at": "2022-09-04T14:42:01.751791Z",
"structure_string": "Na8 Pt4 O12\n1.0\n0.000000 4.544679 9.529136\n3.233968 0.000000 9.529136\n3.233968 4.544679 0.000000\nNa Pt O\n8 4 12\ndirect\n0.619301 0.615309 0.126169 Na\n0.285881 0.301928 0.460518 Na\n0.381861 0.379146 0.877869 Na\n0.866546 0.868109 0.389133 Na\n0.549157 0.545519 0.706985 Na\n0.695455 0.712613 0.545975 Na\n0.138611 0.125602 0.611030 Na\n0.455984 0.448898 0.298483 Na\n0.955424 0.960121 0.801222 Pt\n0.049086 0.031879 0.208752 Pt\n0.786856 0.793942 0.968324 Pt\n0.211071 0.210132 0.033511 Pt\n0.087012 0.662447 0.673638 O\n0.527170 0.044382 0.753859 O\n0.046275 0.525918 0.161788 O\n0.762869 0.167899 0.522732 O\n0.963600 0.469351 0.821818 O\n0.170008 0.754375 0.037567 O\n0.474205 0.958077 0.242866 O\n0.330206 0.917602 0.925979 O\n0.235425 0.830278 0.470664 O\n0.833740 0.241510 0.954796 O\n0.914914 0.339231 0.328340 O\n0.672766 0.079991 0.074771 O\n",
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"density": 6.854523133765027,
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"volume": 280.1060264418679,
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"formula_full": "Na8 Pt4 O12",
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{
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"structure_string": "Y4 Mn8 O20\n1.0\n-0.000001 -0.000001 5.788832\n7.372228 0.000002 -0.000001\n0.000003 8.576595 -0.000002\nY Mn O\n4 8 20\ndirect\n0.000000 0.637940 0.329216 Y\n0.000000 0.362060 0.670784 Y\n0.000000 0.137940 0.170784 Y\n0.000000 0.862060 0.829216 Y\n0.499999 0.911388 0.151319 Mn\n0.500001 0.088612 0.848682 Mn\n0.500000 0.411402 0.348685 Mn\n0.500000 0.588599 0.651315 Mn\n0.254104 0.500001 0.000000 Mn\n0.745894 0.999999 0.499999 Mn\n0.745897 0.499999 0.000000 Mn\n0.254108 0.000001 0.500000 Mn\n0.270808 0.500000 0.500000 O\n0.729190 0.000000 0.000000 O\n0.729192 0.500000 0.500000 O\n0.270808 0.000000 0.000000 O\n0.000000 0.662976 0.057004 O\n0.000000 0.337024 0.942995 O\n0.000000 0.162976 0.442996 O\n0.000000 0.837024 0.557005 O\n0.500000 0.650526 0.069821 O\n0.500000 0.349475 0.930178 O\n0.500000 0.150527 0.430178 O\n0.500000 0.849473 0.569822 O\n0.241017 0.893286 0.293328 O\n0.241016 0.106715 0.706672 O\n0.758982 0.393285 0.206673 O\n0.758983 0.606714 0.793328 O\n0.758983 0.106714 0.706672 O\n0.758983 0.893285 0.293328 O\n0.241018 0.606714 0.793328 O\n0.241018 0.393286 0.206672 O\n",
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"formula_full": "Y4 Mn8 O20",
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{
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"structure_string": "Rb2 In1 Sb1 Cl6\n1.0\n0.000000 5.629066 5.629066\n5.629066 0.000000 5.629066\n5.629066 5.629066 0.000000\nRb In Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Sb\n0.762728 0.237272 0.237272 Cl\n0.237272 0.237272 0.762728 Cl\n0.237272 0.762728 0.762728 Cl\n0.237272 0.762728 0.237272 Cl\n0.762728 0.237272 0.762728 Cl\n0.762728 0.762728 0.237272 Cl\n",
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"formula_full": "Rb2 In1 Sb1 Cl6",
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{
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"structure_string": "V2 P8 O24\n1.0\n4.160798 5.847883 0.000000\n-4.160798 5.847883 0.000000\n0.000000 4.961331 8.899171\nV P O\n2 8 24\ndirect\n0.052815 0.947185 0.250000 V\n0.947185 0.052815 0.750000 V\n0.264380 0.753832 0.518481 P\n0.246168 0.735620 0.981519 P\n0.281549 0.315025 0.195599 P\n0.315025 0.281549 0.695599 P\n0.684975 0.718451 0.304401 P\n0.718451 0.684975 0.804401 P\n0.753832 0.264380 0.018481 P\n0.735620 0.246168 0.481519 P\n0.147269 0.910644 0.599908 O\n0.281866 0.531611 0.639801 O\n0.089356 0.852731 0.900092 O\n0.195613 0.750200 0.398073 O\n0.355886 0.192875 0.839063 O\n0.127144 0.234013 0.685249 O\n0.234013 0.127144 0.185249 O\n0.217871 0.500336 0.055242 O\n0.192875 0.355886 0.339063 O\n0.249800 0.804387 0.101927 O\n0.468389 0.718134 0.860199 O\n0.499664 0.782129 0.444758 O\n0.500336 0.217871 0.555242 O\n0.531611 0.281866 0.139801 O\n0.750200 0.195613 0.898073 O\n0.807125 0.644114 0.660937 O\n0.782129 0.499664 0.944758 O\n0.765987 0.872856 0.814751 O\n0.872856 0.765987 0.314751 O\n0.644114 0.807125 0.160937 O\n0.804387 0.249800 0.601927 O\n0.910644 0.147269 0.099908 O\n0.718134 0.468389 0.360199 O\n0.852731 0.089356 0.400092 O\n",
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{
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"structure_string": "K1 Ge1 Cl3\n1.0\n3.759319 3.815231 0.000000\n-3.759319 3.815231 0.000000\n0.000000 0.119760 5.333764\nK Ge Cl\n1 1 3\ndirect\n0.996002 0.996002 0.998881 K\n0.478154 0.478154 0.467175 Ge\n0.494243 0.023648 0.481393 Cl\n0.500325 0.500325 0.007507 Cl\n0.023648 0.494243 0.481393 Cl\n",
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{
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"structure_string": "K1 Rb2 V1 F6\n1.0\n0.000000 4.529860 4.529860\n4.529860 0.000000 4.529860\n4.529860 4.529860 0.000000\nK Rb V 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 V\n0.781403 0.218597 0.781403 F\n0.218597 0.218597 0.781403 F\n0.781403 0.781403 0.218597 F\n0.781403 0.218597 0.218597 F\n0.218597 0.781403 0.218597 F\n0.218597 0.781403 0.781403 F\n",
"nsites": 10,
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"elements": [
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"Rb",
"V",
"F"
],
"chemical_system": "F-K-Rb-V",
"density": 3.349318456116537,
"density_atomic": 0.053791748919417286,
"volume": 185.90211697672254,
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"formula_full": "K1 Rb2 V1 F6",
"formula_reduced": "KRb2VF6",
"formula_anonymous": "ABC2D6",
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"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.576000Z",
"spacegroup": 225
},
{
"id": "mp-764962",
"created_at": "2022-09-04T14:42:01.763535Z",
"structure_string": "Fe25 Si11 O48\n1.0\n8.869204 5.120794 0.000000\n-8.869204 5.120794 0.000000\n0.000000 3.410971 9.650563\nFe Si O\n25 11 48\ndirect\n0.103072 0.934944 0.185614 Fe\n0.103657 0.439959 0.185999 Fe\n0.208026 0.208026 0.375295 Fe\n0.269987 0.772619 0.189708 Fe\n0.438607 0.607981 0.185954 Fe\n0.607981 0.438607 0.185954 Fe\n0.103575 0.934689 0.689917 Fe\n0.272031 0.272031 0.690159 Fe\n0.187002 0.850998 0.438521 Fe\n0.439959 0.103657 0.185999 Fe\n0.523425 0.523425 0.439346 Fe\n0.022929 0.022929 0.933899 Fe\n0.766956 0.766956 0.189785 Fe\n0.772619 0.269987 0.189708 Fe\n0.272224 0.771945 0.687138 Fe\n0.604157 0.436451 0.687057 Fe\n0.934944 0.103072 0.185614 Fe\n0.436451 0.604157 0.687057 Fe\n0.354231 0.687148 0.936492 Fe\n0.604104 0.936531 0.687076 Fe\n0.850998 0.187002 0.438521 Fe\n0.934689 0.103575 0.689917 Fe\n0.771945 0.272224 0.687138 Fe\n0.936531 0.604104 0.687076 Fe\n0.687148 0.354231 0.936492 Fe\n0.166682 0.500485 0.500147 Si\n0.041064 0.375470 0.875138 Si\n0.541635 0.875162 0.375080 Si\n0.000017 0.666868 0.000157 Si\n0.500485 0.166682 0.500147 Si\n0.832949 0.832949 0.499946 Si\n0.333254 0.333254 0.999567 Si\n0.375470 0.041064 0.875138 Si\n0.875162 0.541635 0.375080 Si\n0.708457 0.708457 0.874716 Si\n0.666868 0.000017 0.000157 Si\n0.160158 0.160158 0.056076 O\n0.134559 0.646944 0.057840 O\n0.314571 0.468622 0.056782 O\n0.468622 0.314571 0.056782 O\n0.054631 0.231167 0.308562 O\n0.231167 0.054631 0.308562 O\n0.048650 0.712632 0.316674 O\n0.319019 0.982194 0.047239 O\n0.408739 0.408739 0.307324 O\n0.141705 0.141705 0.573890 O\n0.652303 0.652303 0.048008 O\n0.493321 0.825646 0.058095 O\n0.224561 0.558372 0.326859 O\n0.646944 0.134559 0.057840 O\n0.147095 0.635872 0.558461 O\n0.979812 0.801515 0.057994 O\n0.801515 0.979812 0.057994 O\n0.481888 0.301024 0.558008 O\n0.301024 0.481888 0.558008 O\n0.059237 0.239608 0.820156 O\n0.564116 0.743099 0.315744 O\n0.743099 0.564116 0.315744 O\n0.239608 0.059237 0.820156 O\n0.407245 0.892136 0.316513 O\n0.215235 0.548968 0.817164 O\n0.483747 0.816704 0.548603 O\n0.982194 0.319019 0.047239 O\n0.712632 0.048650 0.316674 O\n0.889230 0.889230 0.326792 O\n0.057637 0.724684 0.826966 O\n0.327737 0.993296 0.558221 O\n0.391746 0.391746 0.825531 O\n0.658525 0.658525 0.558328 O\n0.825646 0.493321 0.058095 O\n0.558372 0.224561 0.326859 O\n0.966666 0.812873 0.558262 O\n0.635872 0.147095 0.558461 O\n0.812873 0.966666 0.558262 O\n0.727950 0.573487 0.817351 O\n0.892136 0.407245 0.316513 O\n0.573487 0.727950 0.817351 O\n0.394561 0.906299 0.816447 O\n0.816704 0.483747 0.548603 O\n0.548968 0.215235 0.817164 O\n0.880894 0.880894 0.819461 O\n0.724684 0.057637 0.826966 O\n0.993296 0.327737 0.558221 O\n0.906299 0.394561 0.816447 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-O-Si",
"density": 4.6846274993896415,
"density_atomic": 0.09582408714016272,
"volume": 876.60631587476,
"volume_molar": 6.284579315836699,
"formula_full": "Fe25 Si11 O48",
"formula_reduced": "Fe25Si11O48",
"formula_anonymous": "A11B25C48",
"energy": -693.2130017699999,
"energy_per_atom": -8.252535735357142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -603.83700177,
"band_gap": 0.0435999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 101.9997077,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.170000Z",
"spacegroup": 8
}
]
}