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{
"id": "mp-754679",
"created_at": "2022-09-04T14:48:06.656478Z",
"structure_string": "Li5 V2 Fe3 O10\n1.0\n5.165950 0.000000 0.000000\n-0.870921 5.137791 0.000000\n-2.560749 -2.118067 7.077196\nLi V Fe O\n5 2 3 10\ndirect\n0.185798 0.496779 0.406660 Li\n0.392077 0.493313 0.785317 Li\n0.000000 0.000000 0.500000 Li\n0.607923 0.506687 0.214683 Li\n0.814202 0.503221 0.593340 Li\n0.591118 0.985833 0.680961 V\n0.408882 0.014167 0.319039 V\n0.000000 0.500000 0.000000 Fe\n0.198729 0.996134 0.891063 Fe\n0.801271 0.003866 0.108937 Fe\n0.804956 0.773047 0.851788 O\n0.591498 0.220039 0.935461 O\n0.405426 0.236110 0.542770 O\n0.014165 0.764403 0.243542 O\n0.218378 0.768811 0.659958 O\n0.781622 0.231189 0.340042 O\n0.985835 0.235597 0.756458 O\n0.594574 0.763890 0.457230 O\n0.408502 0.779961 0.064539 O\n0.195044 0.226953 0.148212 O\n",
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{
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"structure_string": "Te8 H8 O24\n1.0\n8.271378 0.000000 0.000000\n0.000000 4.911386 0.000000\n0.000000 0.489732 12.056168\nTe H O\n8 8 24\ndirect\n0.699323 0.986843 0.385509 Te\n0.781362 0.485408 0.606571 Te\n0.218638 0.485408 0.106571 Te\n0.300677 0.986843 0.885509 Te\n0.597538 0.877288 0.082253 Te\n0.912264 0.317203 0.928619 Te\n0.087736 0.317203 0.428619 Te\n0.402462 0.877288 0.582253 Te\n0.642110 0.212978 0.756573 H\n0.357890 0.212978 0.256573 H\n0.769268 0.510110 0.142919 H\n0.230732 0.510110 0.642919 H\n0.607725 0.441004 0.298408 H\n0.883269 0.882049 0.701415 H\n0.116731 0.882049 0.201415 H\n0.392275 0.441004 0.798408 H\n0.703260 0.755245 0.264751 O\n0.758286 0.218619 0.733322 O\n0.241714 0.218619 0.233322 O\n0.296740 0.755245 0.764751 O\n0.708169 0.522700 0.072720 O\n0.801166 0.996007 0.966857 O\n0.198834 0.996007 0.466857 O\n0.291831 0.522700 0.572720 O\n0.592659 0.674312 0.654902 O\n0.903194 0.172054 0.344738 O\n0.096806 0.172054 0.844738 O\n0.407341 0.674312 0.154902 O\n0.654215 0.232574 0.514778 O\n0.835240 0.731026 0.478353 O\n0.164760 0.731026 0.978353 O\n0.345785 0.232574 0.014778 O\n0.502706 0.801645 0.437984 O\n0.975171 0.280524 0.571857 O\n0.024829 0.280524 0.071857 O\n0.497294 0.801645 0.937984 O\n0.570292 0.246404 0.294762 O\n0.920033 0.690178 0.702189 O\n0.079967 0.690178 0.202189 O\n0.429708 0.246404 0.794762 O\n",
"nsites": 40,
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"formula_full": "Te8 H8 O24",
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},
{
"id": "mp-774911",
"created_at": "2022-09-04T14:48:06.683222Z",
"structure_string": "Ti1 Mn3 Sb2 P6 O24\n1.0\n8.867949 0.061807 0.043626\n4.519369 7.630179 0.043625\n4.519369 2.596707 7.174864\nTi Mn Sb P O\n1 3 2 6 24\ndirect\n0.853705 0.853705 0.853705 Ti\n0.153903 0.153903 0.153903 Mn\n0.349419 0.349419 0.349419 Mn\n0.647611 0.647611 0.647611 Mn\n0.011006 0.011006 0.011006 Sb\n0.501132 0.501132 0.501132 Sb\n0.248102 0.546532 0.953636 P\n0.546532 0.953636 0.248102 P\n0.953636 0.248102 0.546532 P\n0.038208 0.750817 0.459505 P\n0.459505 0.038208 0.750817 P\n0.750817 0.459505 0.038208 P\n0.108030 0.297233 0.521117 O\n0.297233 0.521117 0.108030 O\n0.060891 0.918524 0.264732 O\n0.521117 0.108030 0.297233 O\n0.987027 0.817937 0.615203 O\n0.231164 0.591769 0.446038 O\n0.264732 0.060891 0.918524 O\n0.446038 0.231164 0.591769 O\n0.200982 0.385919 0.985832 O\n0.591769 0.446038 0.231164 O\n0.080081 0.735229 0.926623 O\n0.385919 0.985832 0.200982 O\n0.615203 0.987027 0.817937 O\n0.918524 0.264732 0.060891 O\n0.411997 0.570406 0.759598 O\n0.817937 0.615203 0.987027 O\n0.570406 0.759598 0.411997 O\n0.735229 0.926623 0.080081 O\n0.759598 0.411997 0.570406 O\n0.985832 0.200982 0.385919 O\n0.488595 0.886569 0.694926 O\n0.926623 0.080081 0.735229 O\n0.694926 0.488595 0.886569 O\n0.886569 0.694926 0.488595 O\n",
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"formula_full": "Ti1 Mn3 Sb2 P6 O24",
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"formula_anonymous": "AB2C3D6E24",
"energy": -284.66336481,
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"spacegroup": 146
},
{
"id": "mp-1225422",
"created_at": "2022-09-04T14:48:06.371816Z",
"structure_string": "Fe20 Bi16 O52 F4\n1.0\n8.437024 0.000000 0.000000\n0.000000 8.437024 0.000000\n0.000000 0.000000 18.436850\nFe Bi O F\n20 16 52 4\ndirect\n0.163814 0.649661 0.249890 Fe\n0.149661 0.336186 0.749890 Fe\n0.336186 0.149661 0.250110 Fe\n0.649661 0.163814 0.750110 Fe\n0.836186 0.350339 0.249890 Fe\n0.850339 0.663814 0.749890 Fe\n0.663814 0.850339 0.250110 Fe\n0.350339 0.836186 0.750110 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.330742 Fe\n0.500000 0.500000 0.830742 Fe\n0.500000 0.500000 0.330470 Fe\n0.000000 0.000000 0.830470 Fe\n0.000000 0.000000 0.169530 Fe\n0.500000 0.500000 0.669530 Fe\n0.500000 0.500000 0.169258 Fe\n0.000000 0.000000 0.669258 Fe\n0.340491 0.827055 0.406890 Bi\n0.327055 0.159509 0.906890 Bi\n0.159086 0.328017 0.407578 Bi\n0.828017 0.340914 0.907578 Bi\n0.340914 0.828017 0.092422 Bi\n0.328017 0.159086 0.592422 Bi\n0.159509 0.327055 0.093110 Bi\n0.827055 0.340491 0.593110 Bi\n0.659086 0.171983 0.092422 Bi\n0.671983 0.840914 0.592422 Bi\n0.840491 0.672945 0.093110 Bi\n0.172945 0.659509 0.593110 Bi\n0.659509 0.172945 0.406890 Bi\n0.672945 0.840491 0.906890 Bi\n0.840914 0.671983 0.407578 Bi\n0.171983 0.659086 0.907578 Bi\n0.123529 0.209729 0.836258 O\n0.709729 0.376471 0.336258 O\n0.373800 0.709064 0.836573 O\n0.209064 0.126200 0.336573 O\n0.126200 0.209064 0.663427 O\n0.709064 0.373800 0.163427 O\n0.376471 0.709729 0.663742 O\n0.209729 0.123529 0.163742 O\n0.873800 0.790936 0.663427 O\n0.290936 0.626200 0.163427 O\n0.623529 0.290271 0.663742 O\n0.790271 0.876471 0.163742 O\n0.876471 0.790271 0.836258 O\n0.290271 0.623529 0.336258 O\n0.626200 0.290936 0.836573 O\n0.790936 0.873800 0.336573 O\n0.139780 0.919917 0.583880 O\n0.419917 0.360220 0.083880 O\n0.360448 0.419525 0.583907 O\n0.919525 0.139552 0.083907 O\n0.139552 0.919525 0.916093 O\n0.419525 0.360448 0.416093 O\n0.360220 0.419917 0.916120 O\n0.919917 0.139780 0.416120 O\n0.860448 0.080475 0.916093 O\n0.580475 0.639552 0.416093 O\n0.639780 0.580083 0.916120 O\n0.080083 0.860220 0.416120 O\n0.860220 0.080083 0.583880 O\n0.580083 0.639780 0.083880 O\n0.639552 0.580475 0.583907 O\n0.080475 0.860448 0.083907 O\n0.409031 0.364759 0.249719 O\n0.864759 0.090969 0.749719 O\n0.090969 0.864759 0.250281 O\n0.364759 0.409031 0.750281 O\n0.590969 0.635241 0.249719 O\n0.135241 0.909031 0.749719 O\n0.909031 0.135241 0.250281 O\n0.635241 0.590969 0.750281 O\n0.171955 0.171955 0.000000 O\n0.671955 0.328045 0.500000 O\n0.328304 0.671696 0.000000 O\n0.171696 0.171696 0.500000 O\n0.671696 0.328304 0.000000 O\n0.328045 0.671955 0.500000 O\n0.828304 0.828304 0.500000 O\n0.828045 0.828045 0.000000 O\n0.000000 0.500000 0.249814 O\n0.000000 0.500000 0.749814 O\n0.500000 0.000000 0.250186 O\n0.500000 0.000000 0.750186 O\n0.000000 0.500000 0.503878 F\n0.000000 0.500000 0.003878 F\n0.500000 0.000000 0.996122 F\n0.500000 0.000000 0.496122 F\n",
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"formula_full": "Fe20 Bi16 O52 F4",
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{
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"structure_string": "Cr4 P12 O36\n1.0\n8.438619 0.000000 0.000000\n0.000000 8.562446 0.000000\n0.000000 0.000000 8.584552\nCr P O\n4 12 36\ndirect\n0.131494 0.855677 0.152939 Cr\n0.368506 0.144323 0.652939 Cr\n0.631494 0.644323 0.847061 Cr\n0.868506 0.355677 0.347061 Cr\n0.033188 0.322316 0.685535 P\n0.181559 0.484208 0.190360 P\n0.205849 0.810226 0.553428 P\n0.294151 0.189774 0.053428 P\n0.318441 0.515792 0.690360 P\n0.466812 0.677684 0.185535 P\n0.533188 0.177684 0.314465 P\n0.681559 0.015792 0.809640 P\n0.705849 0.689774 0.446572 P\n0.794151 0.310226 0.946572 P\n0.818441 0.984208 0.309640 P\n0.966812 0.822316 0.814465 P\n0.045599 0.778768 0.650957 O\n0.097129 0.624196 0.126086 O\n0.095085 0.873986 0.923498 O\n0.104315 0.398746 0.323602 O\n0.137271 0.189303 0.634720 O\n0.140696 0.468950 0.740903 O\n0.157005 0.845633 0.389953 O\n0.185334 0.083844 0.142286 O\n0.216912 0.362790 0.051311 O\n0.283088 0.637210 0.551311 O\n0.314666 0.916156 0.642286 O\n0.342995 0.154367 0.889953 O\n0.359304 0.531050 0.240903 O\n0.362729 0.810697 0.134720 O\n0.395685 0.601254 0.823602 O\n0.404915 0.126014 0.423498 O\n0.402871 0.375804 0.626086 O\n0.454401 0.221232 0.150957 O\n0.545599 0.721232 0.349043 O\n0.597129 0.875804 0.873914 O\n0.595085 0.626014 0.076502 O\n0.604315 0.101254 0.676398 O\n0.637271 0.310697 0.365280 O\n0.640696 0.031050 0.259097 O\n0.657005 0.654367 0.610047 O\n0.685334 0.416156 0.857714 O\n0.716912 0.137210 0.948689 O\n0.783088 0.862790 0.448689 O\n0.814666 0.583844 0.357714 O\n0.842995 0.345633 0.110047 O\n0.859304 0.968950 0.759097 O\n0.862729 0.689303 0.865280 O\n0.895685 0.898746 0.176398 O\n0.904915 0.373986 0.576502 O\n0.902871 0.124196 0.373914 O\n0.954401 0.278768 0.849043 O\n",
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{
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{
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"structure_string": "Re2 S16 N2 O4\n1.0\n7.860381 0.000000 0.000000\n1.787250 8.561675 0.000000\n2.189077 0.655427 9.948209\nRe S N O\n2 16 2 4\ndirect\n0.104829 0.907662 0.887479 Re\n0.895171 0.092338 0.112521 Re\n0.118920 0.709201 0.239924 S\n0.881080 0.290799 0.760076 S\n0.440875 0.606447 0.713991 S\n0.559125 0.393553 0.286009 S\n0.989998 0.933244 0.283246 S\n0.010002 0.066756 0.716754 S\n0.399161 0.802144 0.821465 S\n0.600839 0.197856 0.178535 S\n0.190392 0.093445 0.981254 S\n0.809608 0.906555 0.018746 S\n0.016591 0.700248 0.780372 S\n0.983409 0.299752 0.219628 S\n0.222394 0.641807 0.625262 S\n0.777606 0.358193 0.374738 S\n0.135831 0.660319 0.051033 S\n0.864169 0.339681 0.948967 S\n0.325879 0.192653 0.969995 N\n0.674121 0.807347 0.030005 N\n0.576204 0.077419 0.616899 O\n0.423796 0.922581 0.383101 O\n0.456873 0.193248 0.613314 O\n0.543127 0.806752 0.386686 O\n",
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{
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