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{
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{
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"formula_full": "K4 Fe16 P12 O48",
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{
"id": "mp-1102086",
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"structure_string": "Ti4 Ni4 As4\n1.0\n0.000000 -3.750516 0.000000\n-6.254302 0.000000 0.000000\n0.000000 0.000000 -7.135029\nTi Ni As\n4 4 4\ndirect\n0.750000 0.473678 0.179100 Ti\n0.750000 0.973678 0.320900 Ti\n0.250000 0.526322 0.820900 Ti\n0.250000 0.026322 0.679100 Ti\n0.750000 0.353675 0.561962 Ni\n0.750000 0.853675 0.938038 Ni\n0.250000 0.646325 0.438038 Ni\n0.250000 0.146325 0.061962 Ni\n0.750000 0.235394 0.878075 As\n0.750000 0.735394 0.621925 As\n0.250000 0.764606 0.121925 As\n0.250000 0.264606 0.378075 As\n",
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{
"id": "mp-762447",
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"structure_string": "Mg3 Ti9 O20\n1.0\n10.120051 3.789402 0.000000\n-10.120051 3.789402 0.000000\n0.000000 1.900170 4.909921\nMg Ti O\n3 9 20\ndirect\n0.222340 0.723629 0.610029 Mg\n0.723629 0.222340 0.610029 Mg\n0.279439 0.279439 0.388184 Mg\n0.963766 0.645224 0.277388 Ti\n0.532265 0.346563 0.734031 Ti\n0.346563 0.532265 0.734031 Ti\n0.852656 0.040587 0.728493 Ti\n0.466057 0.151208 0.266866 Ti\n0.645224 0.963766 0.277388 Ti\n0.151208 0.466057 0.266866 Ti\n0.779196 0.779196 0.387489 Ti\n0.040587 0.852656 0.728493 Ti\n0.374475 0.689199 0.374129 O\n0.013590 0.515575 0.441570 O\n0.500931 0.500931 0.542937 O\n0.307928 0.129111 0.627519 O\n0.129111 0.307928 0.627519 O\n0.810726 0.629110 0.621687 O\n0.577523 0.214364 0.908048 O\n0.718855 0.079370 0.910718 O\n0.214364 0.577523 0.908048 O\n0.079370 0.718855 0.910718 O\n0.286948 0.424187 0.089791 O\n0.788468 0.919005 0.098044 O\n0.919005 0.788468 0.098044 O\n0.424187 0.286948 0.089791 O\n0.689198 0.374475 0.374129 O\n0.187124 0.874769 0.380630 O\n0.874769 0.187124 0.380630 O\n0.515575 0.013590 0.441570 O\n0.978850 0.978850 0.547865 O\n0.629110 0.810726 0.621687 O\n",
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"formula_full": "Mg3 Ti9 O20",
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{
"id": "mp-1174275",
"created_at": "2022-09-04T14:40:33.165499Z",
"structure_string": "Li8 Mn6 O14\n1.0\n5.091289 0.000000 0.000000\n-1.386069 -5.824734 0.000000\n-0.607269 0.047263 -8.761583\nLi Mn O\n8 6 14\ndirect\n0.500000 0.000000 0.500000 Li\n0.080507 0.147677 0.638700 Li\n0.919493 0.852323 0.361300 Li\n0.358182 0.704073 0.218811 Li\n0.641818 0.295927 0.781189 Li\n0.214932 0.429746 0.924169 Li\n0.785068 0.570254 0.075831 Li\n0.500000 0.500000 0.500000 Li\n0.935222 0.371289 0.360786 Mn\n0.064778 0.628711 0.639214 Mn\n0.634227 0.773013 0.780016 Mn\n0.209761 0.925968 0.926529 Mn\n0.790239 0.074032 0.073471 Mn\n0.365773 0.226987 0.219984 Mn\n0.817557 0.346729 0.566771 O\n0.332074 0.468967 0.707316 O\n0.204934 0.185789 0.413137 O\n0.666963 0.073060 0.287657 O\n0.914796 0.603678 0.839483 O\n0.488020 0.757436 0.985697 O\n0.064598 0.900373 0.128740 O\n0.182443 0.653271 0.433229 O\n0.795066 0.814211 0.586863 O\n0.667926 0.531033 0.292684 O\n0.085204 0.396322 0.160517 O\n0.333037 0.926940 0.712343 O\n0.935402 0.099627 0.871260 O\n0.511980 0.242564 0.014303 O\n",
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"formula_full": "Li8 Mn6 O14",
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{
"id": "mp-1246428",
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"structure_string": "Mg2 Mn3 Mo1 S8\n1.0\n6.373463 0.027213 3.722666\n2.149731 6.008983 3.723414\n0.041695 0.030378 7.373109\nMg Mn Mo S\n2 3 1 8\ndirect\n0.872512 0.872740 0.872302 Mg\n0.127483 0.127263 0.127682 Mg\n0.500016 0.499996 0.999993 Mn\n0.000027 0.500017 0.500026 Mn\n0.499950 0.999987 0.500037 Mn\n0.500012 0.499996 0.499989 Mo\n0.736233 0.736256 0.736180 S\n0.262137 0.262096 0.718459 S\n0.262002 0.718744 0.262092 S\n0.718609 0.262011 0.262162 S\n0.737999 0.281252 0.737888 S\n0.281388 0.737986 0.737833 S\n0.263771 0.263738 0.263819 S\n0.737866 0.737914 0.281538 S\n",
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"formula_full": "Mg2 Mn3 Mo1 S8",
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{
"id": "mp-1226204",
"created_at": "2022-09-04T14:40:33.173151Z",
"structure_string": "Cs6 Tl4 Br18\n1.0\n0.000000 -8.121675 0.000000\n-9.977154 0.000000 0.553917\n0.119576 0.000000 -14.402569\nCs Tl Br\n6 4 18\ndirect\n0.749650 0.324881 0.424272 Cs\n0.249650 0.675119 0.575728 Cs\n0.250097 0.361769 0.886347 Cs\n0.750097 0.638231 0.113653 Cs\n0.250366 0.972749 0.274963 Cs\n0.750366 0.027251 0.725037 Cs\n0.747075 0.202607 0.070169 Tl\n0.247075 0.797393 0.929831 Tl\n0.750004 0.807093 0.414866 Tl\n0.250004 0.192907 0.585134 Tl\n0.495343 0.299154 0.167562 Br\n0.995343 0.700846 0.832438 Br\n0.502880 0.704929 0.834457 Br\n0.002880 0.295071 0.165543 Br\n0.750258 0.969513 0.267446 Br\n0.250258 0.030487 0.732554 Br\n0.500228 0.651244 0.339310 Br\n0.000228 0.348756 0.660690 Br\n0.499736 0.349055 0.660809 Br\n0.999736 0.650945 0.339191 Br\n0.751617 0.347064 0.919794 Br\n0.251617 0.652936 0.080206 Br\n0.749958 0.689468 0.579239 Br\n0.249958 0.310532 0.420761 Br\n0.000073 0.999951 0.499927 Br\n0.500073 0.000049 0.500073 Br\n0.716015 0.960466 0.993375 Br\n0.216015 0.039534 0.006625 Br\n",
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"formula_full": "Cs6 Tl4 Br18",
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{
"id": "mp-773826",
"created_at": "2022-09-04T14:40:33.182124Z",
"structure_string": "Na16 Bi10 O28\n1.0\n9.161900 0.000000 0.000000\n-3.504674 8.517161 0.000000\n-2.159987 -4.182149 10.555021\nNa Bi O\n16 10 28\ndirect\n0.449906 0.678920 0.017463 Na\n0.000000 0.000000 0.000000 Na\n0.194116 0.674076 0.189351 Na\n0.306653 0.376597 0.171147 Na\n0.380507 0.014667 0.106424 Na\n0.697579 0.409683 0.279681 Na\n0.112121 0.466743 0.376424 Na\n0.569851 0.146694 0.430076 Na\n0.500000 0.500000 0.500000 Na\n0.430149 0.853306 0.569924 Na\n0.887879 0.533257 0.623576 Na\n0.302421 0.590317 0.720319 Na\n0.619493 0.985333 0.893576 Na\n0.693347 0.623403 0.828853 Na\n0.805884 0.325924 0.810649 Na\n0.550094 0.321080 0.982537 Na\n0.849412 0.710700 0.139715 Bi\n0.773085 0.081021 0.202294 Bi\n0.603228 0.768072 0.341613 Bi\n0.189658 0.111008 0.319118 Bi\n0.037307 0.809725 0.467721 Bi\n0.962693 0.190275 0.532279 Bi\n0.810342 0.888992 0.680882 Bi\n0.396772 0.231928 0.658387 Bi\n0.226915 0.918979 0.797706 Bi\n0.150588 0.289300 0.860285 Bi\n0.798205 0.526180 0.975111 O\n0.747179 0.846878 0.046105 O\n0.615907 0.577530 0.168210 O\n0.536893 0.913909 0.230597 O\n0.654161 0.179368 0.097725 O\n0.106505 0.883732 0.152627 O\n0.964337 0.621859 0.278944 O\n0.928560 0.941395 0.321365 O\n0.367696 0.626668 0.351735 O\n0.055396 0.204223 0.211265 O\n0.417690 0.247331 0.300480 O\n0.710309 0.994886 0.557168 O\n0.779722 0.692076 0.508466 O\n0.841261 0.287764 0.406452 O\n0.158739 0.712236 0.593548 O\n0.220278 0.307924 0.491534 O\n0.289691 0.005114 0.442832 O\n0.582310 0.752669 0.699520 O\n0.944604 0.795777 0.788735 O\n0.632304 0.373332 0.648265 O\n0.071440 0.058605 0.678635 O\n0.035663 0.378141 0.721056 O\n0.893495 0.116268 0.847373 O\n0.345839 0.820632 0.902275 O\n0.463107 0.086091 0.769403 O\n0.384093 0.422470 0.831790 O\n0.252821 0.153122 0.953895 O\n0.201795 0.473820 0.024889 O\n",
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{
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"structure_string": "Cs8 Mn8 Cr12 O48\n1.0\n10.851578 0.000000 0.000000\n0.000000 10.851578 0.000000\n0.000000 0.000000 10.851578\nCs Mn Cr O\n8 8 12 48\ndirect\n0.050232 0.050232 0.050232 Cs\n0.449768 0.949768 0.550232 Cs\n0.949768 0.550232 0.449768 Cs\n0.550232 0.449768 0.949768 Cs\n0.818307 0.818307 0.818307 Cs\n0.681693 0.181693 0.318307 Cs\n0.181693 0.318307 0.681693 Cs\n0.318307 0.681693 0.181693 Cs\n0.336343 0.336343 0.336343 Mn\n0.163657 0.663657 0.836343 Mn\n0.663657 0.836343 0.163657 Mn\n0.836343 0.163657 0.663657 Mn\n0.601103 0.601103 0.601103 Mn\n0.898897 0.398897 0.101103 Mn\n0.398897 0.101103 0.898897 Mn\n0.101103 0.898897 0.398897 Mn\n0.019912 0.214356 0.376711 Cr\n0.480088 0.785644 0.876711 Cr\n0.980088 0.714356 0.123289 Cr\n0.376711 0.019912 0.214356 Cr\n0.519912 0.285644 0.623289 Cr\n0.876711 0.480088 0.785644 Cr\n0.123289 0.980088 0.714356 Cr\n0.623289 0.519912 0.285644 Cr\n0.214356 0.376711 0.019912 Cr\n0.714356 0.123289 0.980088 Cr\n0.285644 0.623289 0.519912 Cr\n0.785644 0.876711 0.480088 Cr\n0.017235 0.066777 0.332899 O\n0.482765 0.933223 0.832899 O\n0.982765 0.566777 0.167101 O\n0.332899 0.017235 0.066777 O\n0.517235 0.433223 0.667101 O\n0.832899 0.482765 0.933223 O\n0.167101 0.982765 0.566777 O\n0.667101 0.517235 0.433223 O\n0.066777 0.332899 0.017235 O\n0.566777 0.167101 0.982765 O\n0.433223 0.667101 0.517235 O\n0.933223 0.832899 0.482765 O\n0.268607 0.493183 0.438789 O\n0.231393 0.506817 0.938789 O\n0.731393 0.993183 0.061211 O\n0.438789 0.268607 0.493183 O\n0.768607 0.006817 0.561211 O\n0.938789 0.231393 0.506817 O\n0.061211 0.731393 0.993183 O\n0.561211 0.768607 0.006817 O\n0.493183 0.438789 0.268607 O\n0.993183 0.061211 0.731393 O\n0.006817 0.561211 0.768607 O\n0.506817 0.938789 0.231393 O\n0.044916 0.801769 0.232208 O\n0.455084 0.198231 0.732208 O\n0.955084 0.301769 0.267792 O\n0.232208 0.044916 0.801769 O\n0.544916 0.698231 0.767792 O\n0.732208 0.455084 0.198231 O\n0.267792 0.955084 0.301769 O\n0.767792 0.544916 0.698231 O\n0.801769 0.232208 0.044916 O\n0.301769 0.267792 0.955084 O\n0.698231 0.767792 0.544916 O\n0.198231 0.732208 0.455084 O\n0.164361 0.260264 0.399525 O\n0.335639 0.739736 0.899525 O\n0.835639 0.760264 0.100475 O\n0.399525 0.164361 0.260264 O\n0.664361 0.239736 0.600475 O\n0.899525 0.335639 0.739736 O\n0.100475 0.835639 0.760264 O\n0.600475 0.664361 0.239736 O\n0.260264 0.399525 0.164361 O\n0.760264 0.100475 0.835639 O\n0.239736 0.600475 0.664361 O\n0.739736 0.899525 0.335639 O\n",
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"formula_full": "Cs8 Mn8 Cr12 O48",
"formula_reduced": "Cs2Mn2Cr3O12",
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"spacegroup": 198
},
{
"id": "mp-561174",
"created_at": "2022-09-04T14:40:33.188450Z",
"structure_string": "Ba4 Cu8 Te8 Cl8 O22\n1.0\n9.290491 0.004916 -1.359391\n-3.466978 8.070172 -3.366811\n-0.008393 0.010635 12.382189\nBa Cu Te Cl O\n4 8 8 8 22\ndirect\n0.521408 0.784020 0.558231 Ba\n0.981220 0.719752 0.448803 Ba\n0.478592 0.215980 0.441769 Ba\n0.018780 0.280248 0.551197 Ba\n0.690577 0.554299 0.017369 Cu\n0.309423 0.445701 0.982631 Cu\n0.314064 0.100592 0.670702 Cu\n0.767229 0.905532 0.984971 Cu\n0.232771 0.094468 0.015029 Cu\n0.187595 0.400641 0.329398 Cu\n0.812405 0.599359 0.670602 Cu\n0.685936 0.899408 0.329298 Cu\n0.781761 0.221421 0.241213 Te\n0.728587 0.254805 0.738848 Te\n0.271413 0.745195 0.261152 Te\n0.218239 0.778579 0.758787 Te\n0.974367 0.024751 0.757913 Te\n0.025633 0.975249 0.242087 Te\n0.448501 0.523531 0.736385 Te\n0.551499 0.476469 0.263615 Te\n0.837623 0.685553 0.918492 Cl\n0.162377 0.314447 0.081508 Cl\n0.371704 0.039299 0.141555 Cl\n0.129399 0.462863 0.847528 Cl\n0.628296 0.960701 0.858445 Cl\n0.870601 0.537137 0.152472 Cl\n0.530725 0.699358 0.082627 Cl\n0.469275 0.300642 0.917373 Cl\n0.872752 0.049661 0.161870 O\n0.087505 0.054715 0.646437 O\n0.228653 0.635576 0.362474 O\n0.806181 0.092570 0.655037 O\n0.193819 0.907430 0.344963 O\n0.329226 0.295082 0.634467 O\n0.912495 0.945285 0.353563 O\n0.771347 0.364424 0.637526 O\n0.978879 0.381482 0.352908 O\n0.165740 0.195739 0.349871 O\n0.308293 0.589875 0.654592 O\n0.416804 0.452087 0.362251 O\n0.127248 0.950339 0.838130 O\n0.583196 0.547913 0.637749 O\n0.021121 0.618518 0.647092 O\n0.834260 0.804261 0.650129 O\n0.691707 0.410125 0.345408 O\n0.722855 0.128676 0.349928 O\n0.480120 0.884937 0.359736 O\n0.670774 0.704918 0.365533 O\n0.519880 0.115063 0.640264 O\n0.277145 0.871324 0.650072 O\n",
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"formula_full": "Ba4 Cu8 Te8 Cl8 O22",
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{
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"formula_full": "Rb6 P22",
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{
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"structure_string": "Na2 Fe1 Ag1 F6\n1.0\n6.089254 0.000000 0.000000\n3.044627 5.273449 0.000000\n3.044627 1.757816 4.971855\nNa Fe Ag F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Ag\n0.226939 0.773061 0.226939 F\n0.773061 0.773061 0.226939 F\n0.773061 0.226939 0.773061 F\n0.773061 0.226939 0.226939 F\n0.226939 0.773061 0.773061 F\n0.226939 0.226939 0.773061 F\n",
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"formula_full": "Na2 Fe1 Ag1 F6",
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]
}