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{
"id": "mp-774855",
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"structure_string": "Li4 Fe3 Ni3 Sn2 O16\n1.0\n5.940078 0.032003 -0.036341\n-2.942365 5.087758 0.007617\n-0.060082 -0.019839 9.691253\nLi Fe Ni Sn O\n4 3 3 2 16\ndirect\n0.327064 0.663087 0.892594 Li\n0.996842 0.997869 0.992700 Li\n0.000449 0.000497 0.495480 Li\n0.670315 0.335905 0.395749 Li\n0.168534 0.829186 0.214147 Fe\n0.168856 0.338739 0.214227 Fe\n0.338512 0.169002 0.714794 Fe\n0.659852 0.830931 0.214367 Ni\n0.828481 0.660913 0.713951 Ni\n0.827795 0.167852 0.713969 Ni\n0.339945 0.671980 0.491894 Sn\n0.662543 0.329783 0.990326 Sn\n0.169090 0.844501 0.600703 O\n0.034552 0.517904 0.341444 O\n0.329435 0.667524 0.106626 O\n0.999463 0.996125 0.307275 O\n0.992206 0.996968 0.804138 O\n0.172871 0.326364 0.599041 O\n0.485475 0.969695 0.340546 O\n0.494920 0.528829 0.339227 O\n0.321157 0.159791 0.100258 O\n0.690872 0.848207 0.602114 O\n0.509404 0.480072 0.840040 O\n0.506384 0.028683 0.839932 O\n0.672632 0.336265 0.611639 O\n0.841283 0.676595 0.098124 O\n0.957502 0.475581 0.833599 O\n0.833565 0.151452 0.098937 O\n",
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"formula_full": "Li4 Fe3 Ni3 Sn2 O16",
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"spacegroup": 8
},
{
"id": "mp-766037",
"created_at": "2022-09-04T14:40:43.402998Z",
"structure_string": "Li8 Sc2 Fe6 Si16 O48\n1.0\n7.356714 0.000000 0.000000\n-3.285870 8.971925 0.000000\n-0.015867 -4.137275 13.293447\nLi Sc Fe Si O\n8 2 6 16 48\ndirect\n0.064099 0.936469 0.314630 Li\n0.437971 0.563083 0.188312 Li\n0.813245 0.189037 0.062726 Li\n0.311847 0.686112 0.562047 Li\n0.188628 0.809537 0.935767 Li\n0.688359 0.313015 0.436976 Li\n0.561480 0.438416 0.810365 Li\n0.939272 0.059323 0.684181 Li\n0.011010 0.989236 0.114462 Sc\n0.762130 0.237993 0.862707 Sc\n0.240645 0.759555 0.136259 Fe\n0.260328 0.739407 0.364830 Fe\n0.489428 0.511249 0.386096 Fe\n0.511287 0.488606 0.613289 Fe\n0.739214 0.260680 0.634015 Fe\n0.990547 0.008927 0.883979 Fe\n0.655855 0.934743 0.274934 Si\n0.805401 0.602617 0.014281 Si\n0.691802 0.898874 0.487909 Si\n0.840933 0.566952 0.228426 Si\n0.907643 0.685358 0.522754 Si\n0.554751 0.848214 0.762217 Si\n0.944309 0.648359 0.736161 Si\n0.589133 0.816018 0.976537 Si\n0.408226 0.184489 0.023444 Si\n0.056089 0.355311 0.264873 Si\n0.445824 0.149106 0.238760 Si\n0.092107 0.315184 0.477204 Si\n0.160028 0.434992 0.771273 Si\n0.305483 0.100706 0.512743 Si\n0.198365 0.398685 0.987062 Si\n0.340169 0.064282 0.725232 Si\n0.798565 0.964733 0.001911 O\n0.825742 0.906158 0.207917 O\n0.739959 0.966472 0.391216 O\n0.417525 0.841170 0.044306 O\n0.240925 0.995847 0.209043 O\n0.865961 0.840297 0.514917 O\n0.300017 0.960383 0.414245 O\n0.444525 0.786853 0.246499 O\n0.992849 0.715195 0.638821 O\n0.757517 0.535997 0.111874 O\n0.950531 0.787722 0.835631 O\n0.668264 0.592724 0.295172 O\n0.016011 0.750476 0.045029 O\n0.485006 0.746471 0.456063 O\n0.880626 0.412596 0.238545 O\n0.384840 0.911594 0.735630 O\n0.546451 0.708212 0.662925 O\n0.053159 0.714046 0.255706 O\n0.696523 0.536721 0.494943 O\n0.204393 0.539319 0.085886 O\n0.502670 0.782129 0.859842 O\n0.373150 0.341183 0.014074 O\n0.919241 0.340869 0.543650 O\n0.264051 0.506640 0.296651 O\n0.737027 0.496131 0.703990 O\n0.079319 0.659656 0.455473 O\n0.633499 0.664344 0.988750 O\n0.487964 0.213854 0.140373 O\n0.797847 0.464274 0.914645 O\n0.303579 0.463213 0.505075 O\n0.950090 0.286084 0.740781 O\n0.452169 0.290799 0.336874 O\n0.620888 0.091601 0.265575 O\n0.118195 0.589722 0.763323 O\n0.512988 0.252781 0.544272 O\n0.993055 0.245583 0.956967 O\n0.333997 0.410958 0.705494 O\n0.051713 0.216926 0.165940 O\n0.241125 0.462697 0.888003 O\n0.008247 0.286771 0.361427 O\n0.548741 0.213999 0.751292 O\n0.698338 0.039243 0.586728 O\n0.132172 0.159779 0.485254 O\n0.764769 0.996981 0.792620 O\n0.580741 0.157856 0.958098 O\n0.253068 0.032655 0.609319 O\n0.168305 0.089433 0.792628 O\n0.198054 0.036319 0.992148 O\n",
"nsites": 80,
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"elements": [
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"Sc",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Sc-Si",
"density": 3.213224363137143,
"density_atomic": 0.09117649044847158,
"volume": 877.4191637175597,
"volume_molar": 6.604927136785788,
"formula_full": "Li8 Sc2 Fe6 Si16 O48",
"formula_reduced": "Li4ScFe3(SiO3)8",
"formula_anonymous": "AB3C4D8E24",
"energy": -635.10443199,
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"updated_at": "2021-11-28T01:35:11.768000Z",
"spacegroup": 1
},
{
"id": "mp-695278",
"created_at": "2022-09-04T14:40:43.476586Z",
"structure_string": "Ba3 La9 Mg7 Nb5 O36\n1.0\n5.700966 0.000000 0.000000\n0.000000 8.110955 0.000000\n0.000000 0.000000 17.132844\nBa La Mg Nb O\n3 9 7 5 36\ndirect\n0.500000 0.750729 0.832981 Ba\n0.000000 0.248811 0.000000 Ba\n0.500000 0.750729 0.167019 Ba\n0.000000 0.772612 0.641075 La\n0.500000 0.255141 0.826803 La\n0.000000 0.735255 0.000000 La\n0.500000 0.255141 0.173197 La\n0.000000 0.772612 0.358925 La\n0.500000 0.218479 0.500000 La\n0.000000 0.240661 0.342081 La\n0.500000 0.783940 0.500000 La\n0.000000 0.240661 0.657919 La\n0.500000 0.999903 0.665420 Mg\n0.000000 0.499502 0.830463 Mg\n0.500000 0.002259 0.000000 Mg\n0.000000 0.499502 0.169537 Mg\n0.500000 0.999903 0.334580 Mg\n0.000000 0.494177 0.500000 Mg\n0.000000 0.006555 0.500000 Mg\n0.500000 0.499190 0.663309 Nb\n0.000000 0.001381 0.832546 Nb\n0.500000 0.498821 0.000000 Nb\n0.000000 0.001381 0.167454 Nb\n0.500000 0.499190 0.336691 Nb\n0.737014 0.472718 0.749114 O\n0.500000 0.744500 0.658770 O\n0.500000 0.250021 0.651322 O\n0.243338 0.019584 0.745643 O\n0.249737 0.003746 0.912788 O\n0.262986 0.472718 0.749114 O\n0.000000 0.248088 0.831280 O\n0.000000 0.755420 0.832708 O\n0.750426 0.506768 0.918051 O\n0.750426 0.506768 0.081949 O\n0.756662 0.019584 0.745643 O\n0.750263 0.003746 0.912788 O\n0.500000 0.749381 0.000000 O\n0.500000 0.255996 0.000000 O\n0.249737 0.003746 0.087212 O\n0.243338 0.019584 0.254357 O\n0.249574 0.506768 0.918051 O\n0.249574 0.506768 0.081949 O\n0.000000 0.248088 0.168720 O\n0.000000 0.755420 0.167292 O\n0.737014 0.472718 0.250886 O\n0.758689 0.501197 0.413457 O\n0.750263 0.003746 0.087212 O\n0.756662 0.019584 0.254357 O\n0.500000 0.744500 0.341230 O\n0.500000 0.250021 0.348678 O\n0.251088 0.989787 0.418570 O\n0.251088 0.989787 0.581430 O\n0.262986 0.472718 0.250886 O\n0.241311 0.501197 0.413457 O\n0.000000 0.249255 0.500000 O\n0.000000 0.747565 0.500000 O\n0.758689 0.501197 0.586543 O\n0.748912 0.989787 0.581430 O\n0.748912 0.989787 0.418570 O\n0.241311 0.501197 0.586543 O\n",
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"formula_full": "Ba3 La9 Mg7 Nb5 O36",
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"spacegroup": 25
},
{
"id": "mp-1112164",
"created_at": "2022-09-04T14:40:53.348975Z",
"structure_string": "K2 Er1 Cu1 Cl6\n1.0\n0.000000 5.152215 5.152215\n5.152215 0.000000 5.152215\n5.152215 5.152215 0.000000\nK Er Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Cu\n0.746905 0.253095 0.253095 Cl\n0.253095 0.253095 0.746905 Cl\n0.253094 0.746905 0.746905 Cl\n0.253094 0.746905 0.253095 Cl\n0.746905 0.253095 0.746905 Cl\n0.746905 0.746905 0.253095 Cl\n",
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],
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"spacegroup": 225
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{
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"structure_string": "Nb6 Pb3 O18\n1.0\n5.008382 -5.333292 0.000000\n5.008382 5.333292 0.000000\n-0.670897 0.000000 7.285451\nNb Pb O\n6 3 18\ndirect\n0.833531 0.133834 0.476633 Nb\n0.476633 0.833531 0.133834 Nb\n0.133834 0.476633 0.833531 Nb\n0.866166 0.523367 0.166469 Nb\n0.166469 0.866166 0.523367 Nb\n0.523367 0.166469 0.866166 Nb\n0.680873 0.680873 0.680873 Pb\n0.319127 0.319127 0.319127 Pb\n0.000000 0.000000 0.000000 Pb\n0.000198 0.275639 0.718154 O\n0.718154 0.000198 0.275639 O\n0.275639 0.718154 0.000198 O\n0.999802 0.724361 0.281846 O\n0.281846 0.999802 0.724361 O\n0.724361 0.281846 0.999802 O\n0.618168 0.904724 0.905226 O\n0.905226 0.618168 0.904724 O\n0.904724 0.905226 0.618168 O\n0.163738 0.620209 0.620430 O\n0.620430 0.163738 0.620209 O\n0.620209 0.620430 0.163738 O\n0.381832 0.095276 0.094774 O\n0.094774 0.381832 0.095276 O\n0.095276 0.094774 0.381832 O\n0.836262 0.379791 0.379570 O\n0.379570 0.836262 0.379791 O\n0.379791 0.379570 0.836262 O\n",
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{
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"structure_string": "La8 P16 O52\n1.0\n10.162780 0.000000 0.000000\n0.000000 9.259169 0.000000\n0.000000 4.223361 13.697363\nLa P O\n8 16 52\ndirect\n0.995188 0.983381 0.722028 La\n0.504812 0.983381 0.222028 La\n0.999869 0.547374 0.737607 La\n0.499869 0.452626 0.762393 La\n0.500131 0.547374 0.237607 La\n0.000131 0.452626 0.262393 La\n0.495188 0.016619 0.777972 La\n0.004812 0.016619 0.277972 La\n0.760909 0.843479 0.940013 P\n0.266383 0.708771 0.848572 P\n0.709824 0.782258 0.654761 P\n0.739091 0.843479 0.440013 P\n0.751346 0.509883 0.943239 P\n0.233617 0.708771 0.348572 P\n0.790176 0.782258 0.154761 P\n0.251346 0.490117 0.556761 P\n0.748654 0.509883 0.443239 P\n0.209824 0.217742 0.845239 P\n0.766383 0.291229 0.651428 P\n0.248654 0.490117 0.056761 P\n0.260909 0.156521 0.559987 P\n0.290176 0.217742 0.345239 P\n0.733617 0.291229 0.151428 P\n0.239091 0.156521 0.059987 P\n0.638382 0.938628 0.914328 O\n0.871644 0.880553 0.867125 O\n0.328838 0.849249 0.863793 O\n0.634467 0.878587 0.705971 O\n0.861618 0.938628 0.414328 O\n0.681659 0.861265 0.539451 O\n0.715329 0.668571 0.964923 O\n0.139745 0.745047 0.785254 O\n0.860845 0.783907 0.671181 O\n0.628356 0.880553 0.367125 O\n0.210915 0.599517 0.951946 O\n0.171162 0.849249 0.363793 O\n0.865533 0.878587 0.205971 O\n0.365002 0.616807 0.809571 O\n0.873907 0.529797 0.881736 O\n0.657594 0.621769 0.676320 O\n0.818341 0.861265 0.039451 O\n0.784671 0.668571 0.464923 O\n0.360255 0.745047 0.285254 O\n0.639155 0.783907 0.171181 O\n0.129776 0.545048 0.595671 O\n0.289085 0.599517 0.451946 O\n0.629776 0.454952 0.904329 O\n0.157594 0.378231 0.823680 O\n0.373907 0.470203 0.618264 O\n0.134998 0.616807 0.309571 O\n0.865002 0.383193 0.690429 O\n0.626093 0.529797 0.381736 O\n0.842406 0.621769 0.176320 O\n0.370224 0.545048 0.095671 O\n0.710915 0.400483 0.548054 O\n0.870224 0.454952 0.404329 O\n0.360845 0.216093 0.828819 O\n0.639745 0.254953 0.714746 O\n0.215329 0.331429 0.535077 O\n0.181659 0.138735 0.960549 O\n0.342406 0.378231 0.323680 O\n0.126093 0.470203 0.118264 O\n0.634998 0.383193 0.190429 O\n0.134467 0.121413 0.794029 O\n0.828838 0.150751 0.636207 O\n0.789085 0.400483 0.048054 O\n0.371644 0.119447 0.632875 O\n0.139155 0.216093 0.328819 O\n0.860255 0.254953 0.214746 O\n0.284671 0.331429 0.035077 O\n0.318341 0.138735 0.460549 O\n0.138382 0.061372 0.585672 O\n0.365533 0.121413 0.294029 O\n0.671162 0.150751 0.136207 O\n0.128356 0.119447 0.132875 O\n0.361618 0.061372 0.085672 O\n",
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},
{
"id": "mp-1410049",
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"structure_string": "Rb1 Tl1 F3\n1.0\n3.347343 3.369375 0.000000\n-3.347343 3.369375 0.000000\n0.000000 0.047526 4.746561\nRb Tl F\n1 1 3\ndirect\n0.992344 0.992344 0.991984 Rb\n0.494680 0.494680 0.485986 Tl\n0.495011 0.994768 0.485128 F\n0.508303 0.508303 0.985284 F\n0.994768 0.495011 0.485128 F\n",
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