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{
"id": "mp-1100547",
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"structure_string": "Li9 Mn7 O16\n1.0\n5.047433 0.000000 0.000000\n-0.320009 6.048409 0.000000\n-1.800094 -2.496428 9.723765\nLi Mn O\n9 7 16\ndirect\n0.254787 0.630774 0.753341 Li\n0.253066 0.128106 0.248000 Li\n0.746893 0.379161 0.753297 Li\n0.743480 0.878734 0.244460 Li\n0.256520 0.121266 0.755540 Li\n0.253107 0.620839 0.246703 Li\n0.746934 0.871894 0.752000 Li\n0.745213 0.369226 0.246659 Li\n0.500000 0.000000 0.000000 Li\n0.999689 0.758834 0.000573 Mn\n0.000311 0.241166 0.999427 Mn\n0.999829 0.249912 0.499806 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000171 0.750088 0.500194 Mn\n0.500000 0.500000 0.500000 Mn\n0.103673 0.942187 0.884453 O\n0.138127 0.425941 0.383250 O\n0.635991 0.679216 0.886787 O\n0.637501 0.173962 0.380839 O\n0.137269 0.437847 0.888822 O\n0.139689 0.924562 0.383283 O\n0.631193 0.224161 0.894861 O\n0.638767 0.675421 0.383401 O\n0.361233 0.324579 0.616599 O\n0.368807 0.775839 0.105139 O\n0.860311 0.075438 0.616717 O\n0.862731 0.562153 0.111178 O\n0.362499 0.826038 0.619161 O\n0.364009 0.320784 0.113213 O\n0.861873 0.574059 0.616750 O\n0.896327 0.057813 0.115547 O\n",
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{
"id": "mp-1218793",
"created_at": "2022-09-04T14:41:31.147191Z",
"structure_string": "Sr4 La2 Ti4 Nb6 O30\n1.0\n3.960071 0.000000 0.000000\n0.000000 12.440212 0.000000\n0.000000 0.000000 12.531315\nSr La Ti Nb O\n4 2 4 6 30\ndirect\n0.000000 0.330061 0.168336 Sr\n0.000000 0.669939 0.831664 Sr\n0.000000 0.830061 0.331664 Sr\n0.000000 0.169939 0.668336 Sr\n0.000000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.500000 0.288611 0.421484 Ti\n0.500000 0.711389 0.578516 Ti\n0.500000 0.788611 0.078516 Ti\n0.500000 0.211389 0.921484 Ti\n0.500000 0.580288 0.288851 Nb\n0.500000 0.419712 0.711149 Nb\n0.500000 0.919712 0.788851 Nb\n0.500000 0.080288 0.211149 Nb\n0.500000 0.000000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.500000 0.339850 0.007018 O\n0.500000 0.660150 0.992982 O\n0.500000 0.839850 0.492982 O\n0.500000 0.160150 0.507018 O\n0.500000 0.986962 0.339575 O\n0.500000 0.013038 0.660425 O\n0.500000 0.513038 0.839575 O\n0.500000 0.486962 0.160425 O\n0.000000 0.303048 0.422114 O\n0.000000 0.696952 0.577886 O\n0.000000 0.803048 0.077886 O\n0.000000 0.196952 0.922114 O\n0.000000 0.579797 0.300401 O\n0.000000 0.420203 0.699599 O\n0.000000 0.920203 0.800401 O\n0.000000 0.079797 0.199599 O\n0.500000 0.438308 0.368666 O\n0.500000 0.561692 0.631334 O\n0.500000 0.938308 0.131334 O\n0.500000 0.061692 0.868666 O\n0.500000 0.634383 0.437251 O\n0.500000 0.365617 0.562749 O\n0.500000 0.865617 0.937251 O\n0.500000 0.134383 0.062749 O\n0.500000 0.228498 0.272812 O\n0.500000 0.771502 0.727188 O\n0.500000 0.728498 0.227188 O\n0.500000 0.271502 0.772812 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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"volume": 617.3442406928507,
"volume_molar": 8.082030249625362,
"formula_full": "Sr4 La2 Ti4 Nb6 O30",
"formula_reduced": "Sr2LaTi2Nb3O15",
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"energy": -411.67538798,
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"spacegroup": 55
},
{
"id": "mp-850218",
"created_at": "2022-09-04T14:41:30.582940Z",
"structure_string": "Li35 Fe8 O32\n1.0\n9.188127 0.000000 0.000000\n0.006364 9.267595 0.000000\n0.028307 0.041630 9.437557\nLi Fe O\n35 8 32\ndirect\n0.373391 0.136148 0.899468 Li\n0.123967 0.638241 0.898455 Li\n0.614859 0.332026 0.884114 Li\n0.152994 0.362273 0.886305 Li\n0.352346 0.854748 0.885033 Li\n0.881252 0.412630 0.839772 Li\n0.629846 0.915965 0.842698 Li\n0.117076 0.916326 0.664602 Li\n0.381448 0.415511 0.662423 Li\n0.845890 0.857284 0.631695 Li\n0.655684 0.360560 0.615892 Li\n0.389202 0.832529 0.617554 Li\n0.110629 0.331066 0.617727 Li\n0.868750 0.136626 0.600385 Li\n0.622907 0.631066 0.597228 Li\n0.383922 0.360837 0.387063 Li\n0.115028 0.864862 0.388657 Li\n0.886008 0.655422 0.391210 Li\n0.613821 0.154189 0.391828 Li\n0.350573 0.627726 0.378528 Li\n0.152314 0.130589 0.380228 Li\n0.379641 0.897215 0.351247 Li\n0.121680 0.393235 0.351270 Li\n0.883493 0.102170 0.336981 Li\n0.614579 0.604256 0.337212 Li\n0.388456 0.107759 0.164706 Li\n0.117513 0.598498 0.163244 Li\n0.621918 0.396061 0.149602 Li\n0.874495 0.895120 0.132870 Li\n0.847163 0.628660 0.122266 Li\n0.650409 0.131799 0.122479 Li\n0.390872 0.652677 0.105376 Li\n0.110966 0.158185 0.110545 Li\n0.883142 0.360391 0.111782 Li\n0.616271 0.864142 0.111826 Li\n0.871041 0.118882 0.875631 Fe\n0.630506 0.621906 0.872829 Fe\n0.370046 0.120907 0.623833 Fe\n0.129764 0.621463 0.623789 Fe\n0.851558 0.378297 0.382071 Fe\n0.649441 0.878111 0.382756 Fe\n0.350524 0.379785 0.117041 Fe\n0.148730 0.877726 0.117589 Fe\n0.735099 0.496372 0.993975 O\n0.757877 0.005128 0.996659 O\n0.982575 0.252405 0.974227 O\n0.521273 0.752205 0.974329 O\n0.943952 0.002242 0.743331 O\n0.557516 0.488025 0.750003 O\n0.775871 0.248646 0.758566 O\n0.703638 0.745878 0.746369 O\n0.275575 0.246985 0.741214 O\n0.223753 0.747590 0.741305 O\n0.439497 0.991546 0.753455 O\n0.058493 0.490761 0.751314 O\n0.481006 0.252740 0.526383 O\n0.020264 0.752804 0.525669 O\n0.233888 0.495722 0.503708 O\n0.264883 0.995242 0.504224 O\n0.763780 0.005431 0.481924 O\n0.736252 0.507435 0.480225 O\n0.993562 0.250633 0.464495 O\n0.503747 0.751721 0.462582 O\n0.963270 0.498316 0.256546 O\n0.537827 0.000763 0.258623 O\n0.748921 0.258979 0.253155 O\n0.749946 0.759545 0.251166 O\n0.249755 0.257798 0.247613 O\n0.254515 0.761972 0.240820 O\n0.461285 0.499652 0.243008 O\n0.036881 0.998699 0.236049 O\n0.016354 0.750859 0.052619 O\n0.491002 0.252644 0.033884 O\n0.266764 0.002984 0.027312 O\n0.237180 0.509345 0.016954 O\n",
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"density": 2.483034701039969,
"density_atomic": 0.09332707178671683,
"volume": 803.6253421879534,
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"formula_full": "Li35 Fe8 O32",
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"energy": -439.51923626,
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{
"id": "mp-770189",
"created_at": "2022-09-04T14:41:30.694860Z",
"structure_string": "Gd8 Ti4 O20\n1.0\n3.678627 0.000000 0.000000\n0.000000 7.551681 0.000000\n0.000000 0.000000 15.738967\nGd Ti O\n8 4 20\ndirect\n0.750000 0.610775 0.081669 Gd\n0.750000 0.654394 0.738886 Gd\n0.250000 0.845606 0.238886 Gd\n0.250000 0.889225 0.581669 Gd\n0.750000 0.110775 0.418331 Gd\n0.750000 0.154394 0.761114 Gd\n0.250000 0.345606 0.261114 Gd\n0.250000 0.389225 0.918331 Gd\n0.750000 0.615700 0.423224 Ti\n0.250000 0.884300 0.923224 Ti\n0.750000 0.115700 0.076776 Ti\n0.250000 0.384300 0.576776 Ti\n0.250000 0.576999 0.173053 O\n0.250000 0.577254 0.452969 O\n0.250000 0.614478 0.648340 O\n0.250000 0.660061 0.993164 O\n0.750000 0.746608 0.324590 O\n0.250000 0.753392 0.824590 O\n0.750000 0.839939 0.493164 O\n0.750000 0.885522 0.148340 O\n0.750000 0.922746 0.952969 O\n0.750000 0.923001 0.673053 O\n0.250000 0.076999 0.326947 O\n0.250000 0.077254 0.047031 O\n0.250000 0.114478 0.851660 O\n0.250000 0.160061 0.506836 O\n0.750000 0.246608 0.175410 O\n0.250000 0.253392 0.675410 O\n0.750000 0.339939 0.006836 O\n0.750000 0.385522 0.351660 O\n0.750000 0.422746 0.547031 O\n0.750000 0.423001 0.826947 O\n",
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{
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"structure_string": "Li1 Sm3 Bi1 Ru4 O14\n1.0\n-5.228257 0.003942 -5.218860\n5.232334 -5.232849 -0.000128\n-5.235992 -5.236524 0.011669\nLi Sm Bi Ru O\n1 3 1 4 14\ndirect\n0.275091 0.637903 0.638007 Li\n0.248171 0.367908 0.352986 Sm\n0.248107 0.880618 0.352458 Sm\n0.737855 0.368652 0.385714 Sm\n0.726263 0.363784 0.878563 Bi\n0.757785 0.879124 0.364705 Ru\n0.243143 0.876370 0.879309 Ru\n0.243084 0.367166 0.879281 Ru\n0.755615 0.878071 0.874435 Ru\n0.501473 0.250868 0.253143 O\n0.013967 0.507216 0.499777 O\n0.923257 0.961872 0.535404 O\n0.490333 0.538299 0.538450 O\n0.490580 0.952762 0.538424 O\n0.099216 0.549780 0.948812 O\n0.501659 0.962627 0.955264 O\n0.501535 0.539220 0.955594 O\n0.586483 0.793481 0.204543 O\n0.996268 0.209025 0.209242 O\n0.996008 0.787577 0.209178 O\n0.415351 0.207974 0.792838 O\n0.994764 0.798596 0.807422 O\n0.995062 0.196109 0.807562 O\n",
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{
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{
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"created_at": "2022-09-04T14:41:30.647273Z",
"structure_string": "Ni12 Te8 O32\n1.0\n12.866305 0.000000 0.000000\n0.000000 4.958087 0.000000\n-6.429900 0.000000 11.156884\nNi Te O\n12 8 32\ndirect\n0.072013 0.467074 0.430724 Ni\n0.358730 0.469140 0.928454 Ni\n0.568905 0.466390 0.640299 Ni\n0.569950 0.467250 0.928415 Ni\n0.071540 0.466608 0.640208 Ni\n0.358343 0.466843 0.430857 Ni\n0.927987 0.967074 0.569276 Ni\n0.641270 0.969140 0.071546 Ni\n0.431095 0.966390 0.359701 Ni\n0.430050 0.967250 0.071585 Ni\n0.928460 0.966608 0.359792 Ni\n0.641657 0.966843 0.569143 Ni\n0.273891 0.538165 0.137983 Te\n0.862581 0.532025 0.724582 Te\n0.863560 0.537449 0.138892 Te\n0.726109 0.038165 0.862017 Te\n0.137419 0.032025 0.275418 Te\n0.136440 0.037449 0.861108 Te\n0.333118 0.352643 0.666620 Te\n0.666882 0.852643 0.333380 Te\n0.410519 0.770923 0.205588 O\n0.793689 0.764716 0.587485 O\n0.794062 0.769597 0.206184 O\n0.589481 0.270923 0.794412 O\n0.206311 0.264716 0.412515 O\n0.205938 0.269597 0.793816 O\n0.271471 0.792690 0.323195 O\n0.051422 0.793054 0.729646 O\n0.679986 0.795802 0.948663 O\n0.679534 0.794500 0.730570 O\n0.269355 0.795072 0.948300 O\n0.051447 0.791897 0.323167 O\n0.728529 0.292690 0.676805 O\n0.948578 0.293054 0.270354 O\n0.320014 0.295802 0.051337 O\n0.320466 0.294500 0.269430 O\n0.730645 0.295072 0.051700 O\n0.948553 0.291897 0.676833 O\n0.805688 0.079044 0.402889 O\n0.596984 0.078021 0.194244 O\n0.597164 0.078458 0.402720 O\n0.194312 0.579044 0.597111 O\n0.403016 0.578021 0.805756 O\n0.402836 0.578458 0.597280 O\n0.956494 0.662492 0.478217 O\n0.521494 0.663594 0.042794 O\n0.521508 0.662441 0.478499 O\n0.043506 0.162492 0.521783 O\n0.478506 0.163594 0.957206 O\n0.478492 0.162441 0.521501 O\n0.033947 0.637113 0.048007 O\n0.966053 0.137113 0.951993 O\n",
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{
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