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{
"id": "mp-1212196",
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"structure_string": "Rb16 Nb16 Si16 O88\n1.0\n7.443055 0.000000 0.000000\n0.000000 7.443055 0.000000\n0.000000 -0.000000 39.713654\nRb Nb Si O\n16 16 16 88\ndirect\n0.034416 0.034416 0.375000 Rb\n0.965584 0.965584 0.875000 Rb\n0.965584 0.034416 0.625000 Rb\n0.034416 0.965584 0.125000 Rb\n0.019016 0.469381 0.073734 Rb\n0.980984 0.530619 0.573734 Rb\n0.530619 0.019016 0.323734 Rb\n0.980984 0.469381 0.926266 Rb\n0.469381 0.980984 0.823734 Rb\n0.019016 0.530619 0.426266 Rb\n0.469381 0.019016 0.676266 Rb\n0.530619 0.980984 0.176266 Rb\n0.500000 0.374168 0.000000 Rb\n0.500000 0.625832 0.500000 Rb\n0.625832 0.500000 0.250000 Rb\n0.374168 0.500000 0.750000 Rb\n0.275203 0.499822 0.161591 Nb\n0.724797 0.500178 0.661591 Nb\n0.500178 0.275203 0.411591 Nb\n0.724797 0.499822 0.838409 Nb\n0.499822 0.724797 0.911591 Nb\n0.275203 0.500178 0.338409 Nb\n0.499822 0.275203 0.588409 Nb\n0.500178 0.724797 0.088409 Nb\n0.500966 0.230255 0.093818 Nb\n0.499034 0.769745 0.593818 Nb\n0.769745 0.500966 0.343818 Nb\n0.499034 0.230255 0.906182 Nb\n0.230255 0.499034 0.843818 Nb\n0.500966 0.769745 0.406182 Nb\n0.230255 0.500966 0.656182 Nb\n0.769745 0.499034 0.156182 Nb\n0.004914 0.220198 0.209629 Si\n0.995086 0.779802 0.709629 Si\n0.779802 0.004914 0.459629 Si\n0.995086 0.220198 0.790371 Si\n0.220198 0.995086 0.959629 Si\n0.004914 0.779802 0.290371 Si\n0.220198 0.004914 0.540371 Si\n0.779802 0.995086 0.040371 Si\n0.004865 0.214000 0.291410 Si\n0.995135 0.786000 0.791410 Si\n0.786000 0.004865 0.541410 Si\n0.995135 0.214000 0.708590 Si\n0.214000 0.995135 0.041410 Si\n0.004865 0.786000 0.208590 Si\n0.214000 0.004865 0.458590 Si\n0.786000 0.995135 0.958590 Si\n0.296593 0.175704 0.058690 O\n0.703407 0.824296 0.558690 O\n0.824296 0.296593 0.308690 O\n0.703407 0.175704 0.941310 O\n0.175704 0.703407 0.808690 O\n0.296593 0.824296 0.441310 O\n0.175704 0.296593 0.691310 O\n0.824296 0.703407 0.191310 O\n0.323527 0.305472 0.127667 O\n0.676473 0.694528 0.627668 O\n0.694528 0.323527 0.377667 O\n0.676473 0.305472 0.872332 O\n0.305472 0.676473 0.877668 O\n0.323527 0.694528 0.372333 O\n0.305472 0.323527 0.622332 O\n0.694528 0.676473 0.122332 O\n0.007998 0.003782 0.200274 O\n0.992002 0.996218 0.700274 O\n0.996218 0.007998 0.450274 O\n0.992002 0.003782 0.799726 O\n0.003782 0.992002 0.950274 O\n0.007998 0.996218 0.299726 O\n0.003782 0.007998 0.549726 O\n0.996218 0.992002 0.049726 O\n0.242806 0.007754 0.000649 O\n0.757194 0.992246 0.500649 O\n0.992246 0.242806 0.250649 O\n0.757194 0.007754 0.999351 O\n0.007754 0.757194 0.750649 O\n0.242806 0.992246 0.499351 O\n0.007754 0.242806 0.749351 O\n0.992246 0.757194 0.249351 O\n0.693468 0.175795 0.056833 O\n0.306532 0.824205 0.556833 O\n0.824205 0.693468 0.306833 O\n0.306532 0.175795 0.943167 O\n0.175795 0.306532 0.806833 O\n0.693468 0.824205 0.443167 O\n0.175795 0.693468 0.693167 O\n0.824205 0.306532 0.193167 O\n0.694634 0.694634 0.375000 O\n0.305366 0.305366 0.875000 O\n0.305366 0.694634 0.625000 O\n0.694634 0.305366 0.125000 O\n0.494106 0.485725 0.072145 O\n0.505894 0.514275 0.572145 O\n0.514275 0.494106 0.322145 O\n0.505894 0.485725 0.927855 O\n0.485725 0.505894 0.822145 O\n0.494106 0.514275 0.427855 O\n0.485725 0.494106 0.677855 O\n0.514275 0.505894 0.177855 O\n0.322923 0.322923 0.375000 O\n0.677077 0.677077 0.875000 O\n0.677077 0.322923 0.625000 O\n0.322923 0.677077 0.125000 O\n0.392506 0.082438 0.247922 O\n0.607494 0.917562 0.747922 O\n0.917562 0.392506 0.497922 O\n0.607494 0.082438 0.752078 O\n0.082438 0.607494 0.997922 O\n0.392506 0.917562 0.252078 O\n0.082438 0.392506 0.502078 O\n0.917562 0.607494 0.002078 O\n0.188818 0.310103 0.195213 O\n0.811182 0.689897 0.695213 O\n0.689897 0.188818 0.445213 O\n0.811182 0.310103 0.804787 O\n0.310103 0.811182 0.945213 O\n0.188818 0.689897 0.304787 O\n0.310103 0.188818 0.554787 O\n0.689897 0.811182 0.054787 O\n0.012440 0.500893 0.143029 O\n0.987560 0.499107 0.643029 O\n0.499107 0.012440 0.393029 O\n0.987560 0.500893 0.856971 O\n0.500893 0.987560 0.893029 O\n0.012440 0.499107 0.356971 O\n0.500893 0.012440 0.606971 O\n0.499107 0.987560 0.106971 O\n0.188970 0.298050 0.307059 O\n0.811030 0.701950 0.807059 O\n0.701950 0.188970 0.557059 O\n0.811030 0.298050 0.692941 O\n0.298050 0.811030 0.057059 O\n0.188970 0.701950 0.192941 O\n0.298050 0.188970 0.442941 O\n0.701950 0.811030 0.942941 O\n",
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"formula_full": "Rb16 Nb16 Si16 O88",
"formula_reduced": "Rb2Nb2Si2O11",
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"energy": -1045.5557099799998,
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"spacegroup": 91
},
{
"id": "mp-973457",
"created_at": "2022-09-04T14:41:20.615620Z",
"structure_string": "Lu2 O6\n1.0\n2.273859 -3.938440 0.000000\n2.273859 3.938440 0.000000\n0.000000 0.000000 4.585482\nLu O\n2 6\ndirect\n0.333333 0.666667 0.750000 Lu\n0.666667 0.333333 0.250000 Lu\n0.177629 0.355257 0.250000 O\n0.644743 0.822371 0.250000 O\n0.177629 0.822371 0.250000 O\n0.822371 0.644743 0.750000 O\n0.355257 0.177629 0.750000 O\n0.822371 0.177629 0.750000 O\n",
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"elements": [
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"volume": 82.13017595121251,
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"formula_full": "Lu2 O6",
"formula_reduced": "LuO3",
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{
"id": "mp-975886",
"created_at": "2022-09-04T14:41:20.626453Z",
"structure_string": "Pr1 Sm1 Zn2\n1.0\n0.000000 3.680897 3.680897\n3.680897 0.000000 3.680897\n3.680897 3.680897 0.000000\nPr Sm Zn\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Sm\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
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"formula_full": "Pr1 Sm1 Zn2",
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{
"id": "mp-1043032",
"created_at": "2022-09-04T14:41:20.463434Z",
"structure_string": "Ti4 Ge8 O24\n1.0\n9.040845 0.000000 0.000000\n0.000000 5.611869 0.000000\n0.000000 2.590099 9.608253\nTi Ge O\n4 8 24\ndirect\n0.643455 0.011369 0.249941 Ti\n0.143455 0.488631 0.750059 Ti\n0.356545 0.988631 0.750059 Ti\n0.856545 0.511369 0.249941 Ti\n0.332631 0.154535 0.044033 Ge\n0.832631 0.345465 0.955967 Ge\n0.667369 0.845465 0.955967 Ge\n0.167369 0.654535 0.044033 Ge\n0.336338 0.818040 0.459476 Ge\n0.836338 0.681960 0.540524 Ge\n0.663662 0.181960 0.540524 Ge\n0.163662 0.318040 0.459476 Ge\n0.252781 0.598641 0.387705 O\n0.752781 0.901359 0.612295 O\n0.747219 0.401359 0.612295 O\n0.247219 0.098641 0.387705 O\n0.277683 0.848323 0.114428 O\n0.777683 0.651677 0.885572 O\n0.722317 0.151677 0.885572 O\n0.222317 0.348323 0.114428 O\n0.981098 0.350513 0.391314 O\n0.481098 0.149487 0.608686 O\n0.018902 0.649487 0.608686 O\n0.518902 0.850513 0.391314 O\n0.987455 0.662654 0.113255 O\n0.487455 0.837346 0.886745 O\n0.012545 0.337346 0.886745 O\n0.512545 0.162654 0.113255 O\n0.311740 0.239750 0.859233 O\n0.811740 0.260250 0.140767 O\n0.688260 0.760250 0.140767 O\n0.188260 0.739750 0.859233 O\n0.317146 0.731422 0.644524 O\n0.817146 0.768578 0.355476 O\n0.682854 0.268578 0.355476 O\n0.182854 0.231422 0.644524 O\n",
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{
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"structure_string": "Mn4 P8 O28\n1.0\n4.896774 -0.001098 -0.000631\n-2.449038 -4.243407 12.420779\n0.001885 -8.482097 0.001987\nMn P O\n4 8 28\ndirect\n0.505484 0.010574 0.494772 Mn\n0.255350 0.510618 0.744745 Mn\n0.005479 0.010559 0.994761 Mn\n0.755359 0.510626 0.244736 Mn\n0.816432 0.633233 0.850216 P\n0.316471 0.633233 0.350204 P\n0.943893 0.887876 0.722788 P\n0.443898 0.887872 0.222786 P\n0.066846 0.133290 0.266530 P\n0.566853 0.133299 0.766527 P\n0.194366 0.387993 0.139305 P\n0.694329 0.387999 0.639278 P\n0.879258 0.760506 0.786895 O\n0.379235 0.760534 0.286700 O\n0.130962 0.260660 0.202816 O\n0.630964 0.260659 0.702815 O\n0.660404 0.919804 0.682007 O\n0.160359 0.919782 0.181983 O\n0.500913 0.601214 0.841262 O\n0.000882 0.601269 0.341160 O\n0.913493 0.601235 0.028294 O\n0.413442 0.601212 0.528261 O\n0.072059 0.919972 0.868826 O\n0.571972 0.920012 0.368713 O\n0.146940 0.920072 0.569396 O\n0.646840 0.920022 0.069303 O\n0.863979 0.101139 0.419918 O\n0.363994 0.101142 0.919947 O\n0.987035 0.601027 0.728998 O\n0.487068 0.601051 0.228939 O\n0.023211 0.420011 0.260568 O\n0.523154 0.420002 0.760510 O\n0.097808 0.420027 0.961280 O\n0.597761 0.420019 0.461252 O\n0.938129 0.101114 0.120557 O\n0.438118 0.101084 0.620660 O\n0.349768 0.101038 0.307639 O\n0.849811 0.101041 0.807656 O\n0.509952 0.420192 0.147711 O\n0.009932 0.420195 0.647691 O\n",
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"formula_full": "Mn4 P8 O28",
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},
{
"id": "mp-770549",
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"structure_string": "Li4 Cr3 Cu3 Te2 O16\n1.0\n2.939628 5.199127 0.000000\n-2.939628 5.199127 0.000000\n0.000000 0.547705 9.751144\nLi Cr Cu Te O\n4 3 3 2 16\ndirect\n0.664081 0.664081 0.914054 Li\n0.998005 0.998005 0.987227 Li\n0.004055 0.004055 0.479886 Li\n0.342002 0.342002 0.413865 Li\n0.827445 0.827445 0.214365 Cr\n0.659451 0.167573 0.712665 Cr\n0.167573 0.659451 0.712665 Cr\n0.828218 0.336957 0.209622 Cu\n0.336957 0.828218 0.209622 Cu\n0.168224 0.168224 0.711165 Cu\n0.671592 0.671592 0.484511 Te\n0.326257 0.326257 0.982815 Te\n0.829495 0.337253 0.588081 O\n0.528989 0.528989 0.354278 O\n0.666641 0.666641 0.119567 O\n0.998175 0.998175 0.291666 O\n0.997755 0.997755 0.800090 O\n0.337253 0.829495 0.588081 O\n0.977812 0.538229 0.360495 O\n0.538229 0.977812 0.360495 O\n0.159464 0.159464 0.085249 O\n0.830532 0.830532 0.599097 O\n0.488958 0.034049 0.851196 O\n0.034049 0.488958 0.851196 O\n0.335058 0.335058 0.614158 O\n0.646444 0.160256 0.084952 O\n0.478751 0.478751 0.841921 O\n0.160256 0.646444 0.084952 O\n",
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{
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"structure_string": "Li9 Co7 O16\n1.0\n5.816398 0.000000 0.000000\n-0.086859 5.852872 0.000000\n-0.029269 -0.097107 8.228260\nLi Co O\n9 7 16\ndirect\n0.754009 0.246890 0.753748 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.246058 0.246967 0.755660 Li\n0.245991 0.753110 0.246252 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.753942 0.753033 0.244340 Li\n0.000000 0.000000 0.000000 Li\n0.755234 0.757698 0.755921 Co\n0.500000 0.000000 0.000000 Co\n0.244766 0.242302 0.244079 Co\n0.500000 0.500000 0.500000 Co\n0.247979 0.755821 0.753585 Co\n0.752021 0.244179 0.246415 Co\n0.000000 0.500000 0.500000 Co\n0.500381 0.520234 0.733577 O\n0.726466 0.771933 0.992386 O\n0.747983 0.255893 0.489269 O\n0.010790 0.518229 0.747458 O\n0.997997 0.019507 0.252031 O\n0.254623 0.272721 0.493698 O\n0.268569 0.764683 0.988275 O\n0.510571 0.012804 0.234985 O\n0.002003 0.980493 0.747969 O\n0.273534 0.228067 0.007614 O\n0.252017 0.744107 0.510731 O\n0.489429 0.987196 0.765015 O\n0.499619 0.479766 0.266423 O\n0.745377 0.727279 0.506302 O\n0.731431 0.235317 0.011725 O\n0.989210 0.481771 0.252542 O\n",
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