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{
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{
"id": "mp-1030846",
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{
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"structure_string": "Li1 Pu2 Te1 O2\n1.0\n4.036151 0.002970 0.002063\n0.002970 4.036151 0.002063\n-2.016180 -2.016180 6.736992\nLi Pu Te O\n1 2 1 2\ndirect\n0.824532 0.824532 0.644581 Li\n0.338008 0.338008 0.673795 Pu\n0.633791 0.633791 0.270106 Pu\n0.009747 0.009747 0.020455 Te\n0.254985 0.755605 0.510346 O\n0.755605 0.254985 0.510346 O\n",
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{
"id": "mp-706518",
"created_at": "2022-09-04T14:40:15.635231Z",
"structure_string": "Tl8 Cr8 O32\n1.0\n5.852247 0.000000 0.000000\n0.000000 8.773240 0.000000\n0.000000 0.000000 14.907890\nTl Cr O\n8 8 32\ndirect\n0.250000 0.319957 0.603576 Tl\n0.750000 0.819957 0.896424 Tl\n0.250000 0.036714 0.370537 Tl\n0.750000 0.536714 0.129463 Tl\n0.750000 0.680043 0.396424 Tl\n0.250000 0.180043 0.103576 Tl\n0.750000 0.963286 0.629463 Tl\n0.250000 0.463286 0.870537 Tl\n0.750000 0.280775 0.466909 Cr\n0.750000 0.219225 0.966909 Cr\n0.250000 0.019166 0.785355 Cr\n0.750000 0.980834 0.214645 Cr\n0.750000 0.519166 0.714645 Cr\n0.250000 0.780775 0.033091 Cr\n0.250000 0.719225 0.533091 Cr\n0.250000 0.480834 0.285355 Cr\n0.250000 0.743217 0.138580 O\n0.488686 0.912038 0.798291 O\n0.750000 0.468336 0.484037 O\n0.750000 0.845090 0.142072 O\n0.014809 0.699782 0.984340 O\n0.485191 0.699782 0.984340 O\n0.250000 0.405491 0.181146 O\n0.011314 0.912038 0.798291 O\n0.250000 0.756783 0.638580 O\n0.250000 0.531664 0.515963 O\n0.250000 0.094509 0.681146 O\n0.988686 0.087962 0.201709 O\n0.750000 0.031664 0.984037 O\n0.750000 0.594509 0.818854 O\n0.988686 0.412038 0.701709 O\n0.750000 0.905491 0.318854 O\n0.511314 0.412038 0.701709 O\n0.985191 0.300218 0.015660 O\n0.250000 0.345090 0.357928 O\n0.250000 0.968336 0.015963 O\n0.011314 0.587962 0.298291 O\n0.514809 0.300218 0.015660 O\n0.750000 0.256783 0.861420 O\n0.985191 0.199782 0.515660 O\n0.014809 0.800218 0.484340 O\n0.750000 0.654910 0.642072 O\n0.488686 0.587962 0.298291 O\n0.750000 0.243217 0.361420 O\n0.511314 0.087962 0.201709 O\n0.514809 0.199782 0.515660 O\n0.250000 0.154910 0.857928 O\n0.485191 0.800218 0.484340 O\n",
"nsites": 48,
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"elements": [
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],
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"formula_full": "Tl8 Cr8 O32",
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"spacegroup": 62
},
{
"id": "mp-1106279",
"created_at": "2022-09-04T14:40:15.637057Z",
"structure_string": "Bi4 I12\n1.0\n13.276312 0.000000 0.000000\n0.000000 8.031667 0.000000\n0.000000 3.749995 8.322335\nBi I\n4 12\ndirect\n0.331896 0.414782 0.026121 Bi\n0.831896 0.085218 0.973879 Bi\n0.668104 0.585218 0.973879 Bi\n0.168104 0.914782 0.026121 Bi\n0.529395 0.284425 0.219925 I\n0.029395 0.215575 0.780075 I\n0.470605 0.715575 0.780075 I\n0.970605 0.784425 0.219925 I\n0.345425 0.173766 0.832224 I\n0.845425 0.326234 0.167776 I\n0.654575 0.826234 0.167776 I\n0.154575 0.673766 0.832224 I\n0.210364 0.091549 0.267162 I\n0.710364 0.408451 0.732838 I\n0.789636 0.908451 0.732838 I\n0.289636 0.591549 0.267162 I\n",
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"density_atomic": 0.018029830553900623,
"volume": 887.4182123990354,
"volume_molar": 33.40098367534105,
"formula_full": "Bi4 I12",
"formula_reduced": "BiI3",
"formula_anonymous": "AB3",
"energy": -45.78743625,
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"updated_at": "2021-11-28T01:34:51.270000Z",
"spacegroup": 14
},
{
"id": "mp-1218419",
"created_at": "2022-09-04T14:40:15.642699Z",
"structure_string": "Sr2 Ca2 Hf4 O12\n1.0\n5.706400 0.000000 0.000000\n0.000000 5.805822 0.000000\n0.000000 0.000000 8.130775\nSr Ca Hf O\n2 2 4 12\ndirect\n0.240043 0.464815 0.500000 Sr\n0.759957 0.964815 0.500000 Sr\n0.258774 0.539952 0.000000 Ca\n0.741226 0.039952 0.000000 Ca\n0.751362 0.500222 0.754544 Hf\n0.248638 0.000222 0.245456 Hf\n0.751362 0.500222 0.245456 Hf\n0.248638 0.000222 0.754544 Hf\n0.152206 0.967436 0.000000 O\n0.847794 0.467436 0.000000 O\n0.325066 0.018408 0.500000 O\n0.674934 0.518408 0.500000 O\n0.541316 0.791362 0.802830 O\n0.458684 0.291362 0.197170 O\n0.962042 0.213111 0.289539 O\n0.037958 0.713111 0.710461 O\n0.962042 0.213111 0.710461 O\n0.037958 0.713111 0.289539 O\n0.541316 0.791362 0.197170 O\n0.458684 0.291362 0.802830 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Ca-Hf-O-Sr",
"density": 7.159025380495489,
"density_atomic": 0.07424583994172157,
"volume": 269.37536184786615,
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"formula_full": "Sr2 Ca2 Hf4 O12",
"formula_reduced": "SrCaHf2O6",
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"energy": -182.74457187,
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},
{
"id": "mp-1220582",
"created_at": "2022-09-04T14:40:17.528347Z",
"structure_string": "Nd4 Sc16 Si16\n1.0\n7.119133 0.000000 0.000000\n0.000000 7.343927 0.000000\n0.000000 0.000000 13.939912\nNd Sc Si\n4 16 16\ndirect\n0.237554 0.674464 0.157133 Nd\n0.737554 0.825536 0.842867 Nd\n0.262446 0.325536 0.657133 Nd\n0.762446 0.174464 0.342867 Nd\n0.923372 0.673764 0.622993 Sc\n0.423372 0.826236 0.377007 Sc\n0.576628 0.326236 0.122993 Sc\n0.076628 0.173764 0.877007 Sc\n0.580255 0.321071 0.873854 Sc\n0.080255 0.178929 0.126146 Sc\n0.919745 0.678929 0.373854 Sc\n0.419745 0.821071 0.626146 Sc\n0.090848 0.003623 0.501034 Sc\n0.590848 0.496377 0.498966 Sc\n0.409152 0.996377 0.001034 Sc\n0.909152 0.503623 0.998966 Sc\n0.270328 0.319308 0.354047 Sc\n0.770328 0.180692 0.645953 Sc\n0.229672 0.680692 0.854047 Sc\n0.729672 0.819308 0.145953 Sc\n0.087919 0.960048 0.712026 Si\n0.587919 0.539952 0.287974 Si\n0.412081 0.039952 0.212026 Si\n0.912081 0.460048 0.787974 Si\n0.392987 0.023749 0.793586 Si\n0.892987 0.476251 0.206414 Si\n0.107013 0.976251 0.293586 Si\n0.607013 0.523749 0.706414 Si\n0.967632 0.373225 0.498413 Si\n0.467632 0.126775 0.501587 Si\n0.532368 0.626775 0.998413 Si\n0.032368 0.873225 0.001587 Si\n0.218832 0.614630 0.497745 Si\n0.718832 0.885370 0.502255 Si\n0.281168 0.385370 0.997745 Si\n0.781168 0.114630 0.002255 Si\n",
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"formula_full": "Nd4 Sc16 Si16",
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{
"id": "mp-758362",
"created_at": "2022-09-04T14:40:17.539190Z",
"structure_string": "Li12 Ti8 P12 O48\n1.0\n6.694979 7.219097 0.000000\n-6.694979 7.219097 0.000000\n0.000000 1.013797 9.822663\nLi Ti P O\n12 8 12 48\ndirect\n0.230502 0.033161 0.410483 Li\n0.488788 0.816492 0.521107 Li\n0.966839 0.769498 0.589517 Li\n0.183508 0.511212 0.478893 Li\n0.964188 0.520571 0.743657 Li\n0.479429 0.035812 0.256343 Li\n0.262274 0.332885 0.736013 Li\n0.667115 0.737726 0.263987 Li\n0.827642 0.510348 0.996860 Li\n0.997840 0.249295 0.911553 Li\n0.489652 0.172358 0.003140 Li\n0.750705 0.002160 0.088447 Li\n0.250279 0.961148 0.789042 Ti\n0.967646 0.252966 0.286732 Ti\n0.540120 0.459880 0.500000 Ti\n0.750867 0.249133 0.500000 Ti\n0.250439 0.749561 0.000000 Ti\n0.038852 0.749721 0.210958 Ti\n0.463581 0.536419 0.000000 Ti\n0.747034 0.032354 0.713268 Ti\n0.828503 0.946760 0.400509 P\n0.349687 0.673721 0.304425 P\n0.850012 0.554432 0.421587 P\n0.326279 0.650313 0.695575 P\n0.946327 0.818466 0.902752 P\n0.553399 0.848350 0.928114 P\n0.445568 0.149988 0.578413 P\n0.053240 0.171497 0.599491 P\n0.680521 0.341738 0.804336 P\n0.151650 0.446601 0.071886 P\n0.658262 0.319479 0.195664 P\n0.181534 0.053673 0.097248 P\n0.708219 0.904036 0.328232 O\n0.968447 0.878941 0.353142 O\n0.427202 0.791926 0.344948 O\n0.191368 0.687656 0.337637 O\n0.815922 0.913425 0.558503 O\n0.892502 0.622480 0.280133 O\n0.395591 0.534126 0.374457 O\n0.312344 0.808632 0.662363 O\n0.691771 0.587203 0.436783 O\n0.877980 0.955869 0.847965 O\n0.615750 0.899902 0.787602 O\n0.931393 0.596056 0.536336 O\n0.465874 0.604409 0.625543 O\n0.622936 0.325730 0.353830 O\n0.879233 0.394500 0.419131 O\n0.393217 0.878185 0.920900 O\n0.105918 0.830556 0.873224 O\n0.208074 0.572798 0.655052 O\n0.910181 0.692878 0.834959 O\n0.593456 0.925082 0.046391 O\n0.333732 0.623115 0.854360 O\n0.169444 0.894082 0.126776 O\n0.412797 0.308229 0.563217 O\n0.086575 0.184078 0.441497 O\n0.911461 0.812266 0.060301 O\n0.583674 0.691172 0.950643 O\n0.833512 0.105930 0.370458 O\n0.674270 0.377064 0.646170 O\n0.403944 0.068607 0.463664 O\n0.095964 0.291781 0.671768 O\n0.810255 0.397551 0.849498 O\n0.605500 0.120767 0.580869 O\n0.894070 0.166488 0.629542 O\n0.121815 0.606783 0.079100 O\n0.376885 0.666268 0.145640 O\n0.543978 0.397967 0.872383 O\n0.074918 0.406544 0.953609 O\n0.121059 0.031553 0.646858 O\n0.377520 0.107498 0.719867 O\n0.308828 0.416326 0.049357 O\n0.683082 0.183253 0.835114 O\n0.602033 0.456022 0.127617 O\n0.100098 0.384250 0.212398 O\n0.187734 0.088539 0.939699 O\n0.816747 0.316918 0.164886 O\n0.602449 0.189745 0.150502 O\n0.044131 0.122020 0.152035 O\n0.307122 0.089819 0.165041 O\n",
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"formula_full": "Li12 Ti8 P12 O48",
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{
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"structure_string": "Np2 P2 H6 C2 O10\n1.0\n6.701612 0.000000 0.000000\n-0.722142 6.685020 0.000000\n-1.091392 -0.173269 7.050070\nNp P H C O\n2 2 6 2 10\ndirect\n0.980894 0.145965 0.248349 Np\n0.019106 0.854035 0.751651 Np\n0.085265 0.692352 0.258929 P\n0.914735 0.307648 0.741071 P\n0.434658 0.828646 0.301124 H\n0.565342 0.171354 0.698876 H\n0.397357 0.596703 0.422054 H\n0.602643 0.403297 0.577946 H\n0.391661 0.593070 0.172123 H\n0.608339 0.406930 0.827877 H\n0.353426 0.677259 0.291762 C\n0.646574 0.322741 0.708238 C\n0.251035 0.193098 0.290687 O\n0.748965 0.806902 0.709313 O\n0.711747 0.093292 0.206888 O\n0.288253 0.906708 0.793112 O\n0.022380 0.819739 0.082112 O\n0.977620 0.180261 0.917888 O\n0.971608 0.179325 0.577866 O\n0.028392 0.820675 0.422134 O\n0.966685 0.483220 0.243598 O\n0.033315 0.516780 0.756402 O\n",
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{
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"structure_string": "Li3 Mn5 Cr2 O12\n1.0\n4.568694 2.548544 0.000000\n-4.568694 2.548544 0.000000\n0.000000 1.919586 9.888058\nLi Mn Cr O\n3 5 2 12\ndirect\n0.683235 0.846207 0.733681 Li\n0.153793 0.316765 0.266319 Li\n0.081806 0.918194 0.500000 Li\n0.918206 0.081794 0.000000 Mn\n0.583366 0.416634 0.000000 Mn\n0.423478 0.576522 0.500000 Mn\n0.484140 0.001159 0.260477 Mn\n0.998841 0.515860 0.739523 Mn\n0.744054 0.255946 0.500000 Cr\n0.249606 0.750394 0.000000 Cr\n0.879618 0.362532 0.114325 O\n0.942483 0.764383 0.890231 O\n0.637468 0.120382 0.885675 O\n0.711951 0.549543 0.606944 O\n0.450457 0.288049 0.393056 O\n0.753574 0.960584 0.386628 O\n0.235617 0.057517 0.109769 O\n0.544078 0.732610 0.106003 O\n0.397021 0.850842 0.613210 O\n0.267390 0.455922 0.893997 O\n0.039416 0.246426 0.613372 O\n0.149158 0.602979 0.386790 O\n",
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"elements": [
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],
"chemical_system": "Cr-Li-Mn-O",
"density": 4.265572573195857,
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"formula_full": "Li3 Mn5 Cr2 O12",
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"spacegroup": 5
},
{
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"structure_string": "Li12 V6 P16 O58\n1.0\n-9.803321 0.023988 0.040722\n-4.922249 8.532773 0.010449\n0.056821 0.016170 -13.863642\nLi V P O\n12 6 16 58\ndirect\n0.771598 0.905815 0.558350 Li\n0.672803 0.665767 0.883747 Li\n0.765710 0.329875 0.065169 Li\n0.331548 0.900872 0.065296 Li\n0.682575 0.228648 0.438168 Li\n0.323261 0.772428 0.558278 Li\n0.663602 0.098924 0.940568 Li\n0.233570 0.661145 0.941741 Li\n0.094916 0.675727 0.437860 Li\n0.225372 0.096732 0.440444 Li\n0.101270 0.236612 0.940132 Li\n0.991583 0.980279 0.006219 Li\n0.567068 0.433046 0.251877 V\n0.431069 0.565938 0.747441 V\n0.567298 0.002016 0.748346 V\n0.433324 0.001876 0.251724 V\n0.996039 0.566431 0.245635 V\n0.000026 0.433139 0.746286 V\n0.913451 0.774631 0.843023 P\n0.771660 0.912195 0.341158 P\n0.914584 0.317290 0.343274 P\n0.665106 0.665119 0.126245 P\n0.664819 0.669490 0.626645 P\n0.774646 0.314949 0.843404 P\n0.683095 0.230695 0.656354 P\n0.317600 0.908625 0.842638 P\n0.683610 0.089170 0.156140 P\n0.320296 0.769365 0.341590 P\n0.225922 0.684632 0.157344 P\n0.331831 0.334892 0.372345 P\n0.332933 0.334496 0.873883 P\n0.085630 0.681150 0.656326 P\n0.228141 0.087827 0.657350 P\n0.085809 0.228287 0.157361 P\n0.997112 0.757587 0.564810 O\n0.917437 0.748540 0.342312 O\n0.771159 0.012985 0.064942 O\n0.742929 0.919804 0.841820 O\n0.899231 0.626032 0.834379 O\n0.811646 0.669040 0.170321 O\n0.904099 0.476035 0.326290 O\n0.002636 0.224271 0.065133 O\n0.922170 0.331906 0.843892 O\n0.673111 0.815682 0.667289 O\n0.619928 0.902715 0.321950 O\n0.812357 0.523238 0.676144 O\n0.666570 0.662993 0.017448 O\n0.664290 0.670268 0.519445 O\n0.675998 0.510189 0.163837 O\n0.481891 0.891284 0.831124 O\n0.512574 0.811952 0.163494 O\n0.747256 0.336319 0.341738 O\n0.791593 0.209872 0.749954 O\n0.752295 0.243697 0.564900 O\n0.771548 0.227279 0.932495 O\n0.626733 0.478993 0.831152 O\n0.512484 0.673777 0.667317 O\n0.660963 0.257166 0.161490 O\n0.480890 0.620201 0.323960 O\n0.337905 0.916726 0.343296 O\n0.792768 0.000367 0.249442 O\n0.753774 0.003567 0.431949 O\n0.246983 0.995049 0.567304 O\n0.665146 0.082753 0.659779 O\n0.522201 0.381454 0.679229 O\n0.337505 0.741807 0.841337 O\n0.486269 0.326536 0.331870 O\n0.381607 0.530120 0.169866 O\n0.224626 0.774871 0.067463 O\n0.243139 0.755698 0.431636 O\n0.209051 0.794746 0.249516 O\n0.249521 0.669616 0.657849 O\n0.485935 0.188735 0.833784 O\n0.527557 0.092453 0.169565 O\n0.323638 0.488047 0.833797 O\n0.331137 0.332878 0.981723 O\n0.333380 0.335249 0.480231 O\n0.183527 0.485604 0.329641 O\n0.382998 0.091391 0.678657 O\n0.325589 0.186839 0.332555 O\n0.083534 0.662805 0.159857 O\n0.992447 0.794021 0.745904 O\n0.005914 0.784490 0.926863 O\n0.103199 0.519882 0.674545 O\n0.183634 0.329970 0.831494 O\n0.095829 0.377658 0.168343 O\n0.254175 0.081067 0.160389 O\n0.230486 0.996488 0.932328 O\n0.209985 0.996785 0.750003 O\n0.087190 0.251895 0.658672 O\n0.009034 0.228176 0.428962 O\n0.994324 0.209908 0.246198 O\n",
"nsites": 92,
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"elements": [
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"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.59898967014462,
"density_atomic": 0.07944535840786181,
"volume": 1158.028635577227,
"volume_molar": 7.580229834300875,
"formula_full": "Li12 V6 P16 O58",
"formula_reduced": "Li6V3P8O29",
"formula_anonymous": "A3B6C8D29",
"energy": -695.3514655,
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"band_gap": 1.2362,
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"updated_at": "2021-11-28T01:35:00.473000Z",
"spacegroup": 1
},
{
"id": "mp-1233372",
"created_at": "2022-09-04T14:40:17.550655Z",
"structure_string": "Ca1 Ga4 W2 O12\n1.0\n4.844862 0.000008 -0.000041\n0.000008 4.844823 -0.000042\n-0.000078 -0.000080 9.205194\nCa Ga W O\n1 4 2 12\ndirect\n0.500006 0.000004 0.250018 Ca\n0.000008 0.999999 0.353364 Ga\n0.000017 0.000020 0.669487 Ga\n0.500013 0.500001 0.146635 Ga\n0.500033 0.500027 0.830499 Ga\n0.000031 0.000034 0.991621 W\n0.500011 0.500013 0.508380 W\n0.164877 0.215266 0.161711 O\n0.188224 0.197688 0.831837 O\n0.222567 0.181504 0.497487 O\n0.318529 0.722576 0.002514 O\n0.284773 0.664836 0.338288 O\n0.302346 0.688209 0.668164 O\n0.715245 0.335196 0.338277 O\n0.697696 0.311826 0.668161 O\n0.681538 0.277493 0.002503 O\n0.777457 0.818525 0.497491 O\n0.835203 0.784829 0.161726 O\n0.811827 0.802358 0.831838 O\n",
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"elements": [
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],
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"density": 6.752571321315728,
"density_atomic": 0.08793491109881664,
"volume": 216.06890554138158,
"volume_molar": 6.848407173838652,
"formula_full": "Ca1 Ga4 W2 O12",
"formula_reduced": "CaGa4(WO6)2",
"formula_anonymous": "AB2C4D12",
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"spacegroup": 81
},
{
"id": "mp-759326",
"created_at": "2022-09-04T14:40:14.576256Z",
"structure_string": "Li6 Mn11 O2 F24\n1.0\n8.385603 0.000000 0.000000\n-0.027254 8.540299 0.000000\n-2.652932 -2.978379 8.093721\nLi Mn O F\n6 11 2 24\ndirect\n0.411802 0.094274 0.237480 Li\n0.085797 0.210670 0.451802 Li\n0.293855 0.573428 0.936390 Li\n0.704036 0.383496 0.084794 Li\n0.925941 0.802539 0.551073 Li\n0.581075 0.897458 0.741808 Li\n0.285381 0.112447 0.851574 Mn\n0.869996 0.217162 0.740393 Mn\n0.008327 0.000500 0.992197 Mn\n0.484271 0.284123 0.672897 Mn\n0.707608 0.391402 0.474243 Mn\n0.151924 0.355774 0.153830 Mn\n0.868610 0.612778 0.851655 Mn\n0.281975 0.630167 0.573375 Mn\n0.530071 0.720711 0.333608 Mn\n0.126138 0.797767 0.253282 Mn\n0.722204 0.882338 0.156865 Mn\n0.233181 0.133602 0.064962 O\n0.718531 0.404047 0.720810 O\n0.996452 0.001629 0.745443 F\n0.635596 0.069135 0.676925 F\n0.621095 0.100635 0.199049 F\n0.248280 0.147640 0.618901 F\n0.896168 0.234347 0.516892 F\n0.496850 0.288408 0.920594 F\n0.110785 0.392804 0.907533 F\n0.454653 0.293542 0.427348 F\n0.890110 0.249393 0.023520 F\n0.128612 0.404230 0.391763 F\n0.654579 0.492020 0.285795 F\n0.342905 0.504605 0.734586 F\n0.888351 0.627003 0.625122 F\n0.107120 0.755017 0.986416 F\n0.277329 0.592292 0.242447 F\n0.519809 0.691221 0.555011 F\n0.872747 0.660285 0.108194 F\n0.765900 0.860514 0.913887 F\n0.506939 0.705908 0.086172 F\n0.105616 0.762020 0.464213 F\n0.759270 0.858622 0.391914 F\n0.369170 0.875733 0.774079 F\n0.366816 0.920007 0.322503 F\n0.994127 0.008307 0.238659 F\n",
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"Mn",
"O",
"F"
],
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"density": 3.248462172391353,
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"formula_full": "Li6 Mn11 O2 F24",
"formula_reduced": "Li6Mn11(OF12)2",
"formula_anonymous": "A2B6C11D24",
"energy": -290.96577065,
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}
]
}