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{
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{
"id": "mp-1196359",
"created_at": "2022-09-04T14:39:26.469014Z",
"structure_string": "Sr2 B16 O30\n1.0\n8.336269 0.000000 0.000000\n0.000000 7.675129 0.000000\n0.000000 3.340729 9.473569\nSr B O\n2 16 30\ndirect\n0.598900 0.892782 0.272965 Sr\n0.098900 0.107218 0.727035 Sr\n0.104202 0.605314 0.473096 B\n0.604202 0.394686 0.526904 B\n0.942210 0.965251 0.025425 B\n0.442210 0.034749 0.974575 B\n0.990934 0.883264 0.281725 B\n0.490934 0.116736 0.718275 B\n0.932486 0.992275 0.482605 B\n0.432486 0.007725 0.517395 B\n0.692282 0.891411 0.647959 B\n0.192282 0.108589 0.352041 B\n0.692540 0.897907 0.909547 B\n0.192540 0.102093 0.090453 B\n0.097350 0.611293 0.725351 B\n0.597350 0.388707 0.274649 B\n0.698416 0.602492 0.858158 B\n0.198416 0.397508 0.141842 B\n0.621092 0.966713 0.759943 O\n0.121092 0.033287 0.240057 O\n0.579400 0.919652 0.531458 O\n0.079400 0.080348 0.468542 O\n0.844549 0.987891 0.599744 O\n0.344549 0.012109 0.400256 O\n0.590771 0.952859 0.005167 O\n0.090771 0.047141 0.994833 O\n0.069728 0.702277 0.337993 O\n0.569728 0.297723 0.662007 O\n0.581898 0.575585 0.223009 O\n0.081898 0.424415 0.776991 O\n0.890182 0.891619 0.160956 O\n0.390182 0.108381 0.839044 O\n0.113474 0.689444 0.577966 O\n0.613474 0.310556 0.422034 O\n0.640415 0.578139 0.472592 O\n0.140415 0.421861 0.527408 O\n0.880999 0.918721 0.383677 O\n0.380999 0.081279 0.616323 O\n0.720395 0.692899 0.716229 O\n0.220395 0.307101 0.283771 O\n0.701882 0.694891 0.954252 O\n0.201882 0.305109 0.045748 O\n0.174493 0.585130 0.095252 O\n0.674493 0.414870 0.904748 O\n0.096251 0.730529 0.798043 O\n0.596251 0.269471 0.201957 O\n0.854152 0.971651 0.907524 O\n0.354152 0.028349 0.092476 O\n",
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"volume": 606.1373229052432,
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"formula_full": "Sr2 B16 O30",
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{
"id": "mp-1245265",
"created_at": "2022-09-04T14:39:26.469855Z",
"structure_string": "Al40 O60\n1.0\n10.228564 -0.166195 -0.194543\n-0.173723 10.336687 -0.372295\n-0.195591 -0.378990 10.678776\nAl O\n40 60\ndirect\n0.666734 0.628269 0.640163 Al\n0.920036 0.608554 0.504139 Al\n0.457123 0.844769 0.682060 Al\n0.769584 0.635365 0.071594 Al\n0.881907 0.522184 0.249466 Al\n0.219459 0.721559 0.543815 Al\n0.143531 0.474786 0.665971 Al\n0.966875 0.231901 0.514032 Al\n0.408327 0.363605 0.244999 Al\n0.749151 0.189810 0.818236 Al\n0.500217 0.713642 0.418138 Al\n0.272323 0.742020 0.834503 Al\n0.689125 0.255881 0.359622 Al\n0.994792 0.904377 0.572183 Al\n0.720913 0.938699 0.002954 Al\n0.953229 0.679023 0.802170 Al\n0.383176 0.123408 0.140293 Al\n0.062471 0.142322 0.724326 Al\n0.584435 0.720918 0.883450 Al\n0.581390 0.118523 0.572904 Al\n0.607850 0.410455 0.818679 Al\n0.060188 0.335995 0.084341 Al\n0.930644 0.373657 0.813073 Al\n0.960893 0.823645 0.296277 Al\n0.241916 0.801058 0.294987 Al\n0.442900 0.409944 0.504835 Al\n0.966285 0.079533 0.955595 Al\n0.760664 0.318820 0.064774 Al\n0.753683 0.902173 0.728198 Al\n0.290245 0.007536 0.547488 Al\n0.878149 0.075914 0.193175 Al\n0.436625 0.641762 0.113453 Al\n0.606526 0.958385 0.292547 Al\n0.375777 0.349223 0.979501 Al\n0.276579 0.061243 0.850773 Al\n0.412096 0.901047 0.038070 Al\n0.221114 0.149458 0.370176 Al\n0.351519 0.249539 0.678445 Al\n0.022623 0.790931 0.032394 Al\n0.139278 0.435158 0.376368 Al\n0.244479 0.970728 0.371848 O\n0.287101 0.215219 0.241967 O\n0.765293 0.351282 0.749327 O\n0.942452 0.776491 0.456802 O\n0.525014 0.285350 0.631733 O\n0.929983 0.193095 0.821930 O\n0.091706 0.260202 0.403828 O\n0.228242 0.113178 0.681304 O\n0.655226 0.288811 0.930984 O\n0.064524 0.509409 0.514266 O\n0.468553 0.262167 0.104095 O\n0.919863 0.865329 0.711742 O\n0.982085 0.074857 0.578205 O\n0.753124 0.480426 0.134179 O\n0.104414 0.759973 0.889759 O\n0.699680 0.066095 0.694752 O\n0.769816 0.229940 0.208023 O\n0.916921 0.372829 0.989989 O\n0.653197 0.577921 0.794765 O\n0.164552 0.881962 0.578997 O\n0.616769 0.098356 0.406541 O\n0.781475 0.082983 0.944549 O\n0.342102 0.741348 0.012863 O\n0.739758 0.820501 0.869721 O\n0.546072 0.570210 0.516217 O\n0.306752 0.028784 0.014844 O\n0.844870 0.628905 0.649516 O\n0.023214 0.517140 0.787628 O\n0.103528 0.803850 0.185423 O\n0.102770 0.053308 0.861683 O\n0.723448 0.972462 0.170890 O\n0.314842 0.437764 0.380012 O\n0.539598 0.344741 0.364202 O\n0.822242 0.520603 0.394734 O\n0.810243 0.266406 0.476181 O\n0.998716 0.170887 0.106595 O\n0.928248 0.933796 0.041229 O\n0.173367 0.681657 0.386296 O\n0.397357 0.484112 0.135138 O\n0.459762 0.980772 0.193340 O\n0.398394 0.722777 0.266365 O\n0.369022 0.214180 0.846121 O\n0.202384 0.342823 0.004994 O\n0.460309 0.453807 0.886374 O\n0.386202 0.771421 0.530948 O\n0.442324 0.710072 0.783572 O\n0.203593 0.648302 0.687600 O\n0.869960 0.693166 0.208616 O\n0.602470 0.675757 0.048339 O\n0.620350 0.819479 0.372745 O\n0.325641 0.904369 0.791234 O\n0.457995 0.001749 0.610924 O\n0.047456 0.308556 0.664590 O\n0.629670 0.800385 0.646513 O\n0.303368 0.405891 0.631012 O\n0.038722 0.443935 0.230423 O\n0.552231 0.903110 0.956259 O\n0.896230 0.667909 0.966725 O\n0.333963 0.174956 0.498639 O\n0.946301 0.991924 0.314682 O\n",
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"elements": [
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"chemical_system": "Al-O",
"density": 3.0049154224875028,
"density_atomic": 0.08873968701310173,
"volume": 1126.8915111818658,
"volume_molar": 6.7862993015863085,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
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{
"id": "mp-1213369",
"created_at": "2022-09-04T14:39:26.495387Z",
"structure_string": "Cs2 Tb2 Nb12 Br36\n1.0\n4.989755 -8.642509 0.000000\n4.989755 8.642509 0.000000\n0.000000 0.000000 18.627188\nCs Tb Nb Br\n2 2 12 36\ndirect\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.250000 Cs\n0.666667 0.333333 0.750000 Tb\n0.333333 0.666667 0.250000 Tb\n0.850651 0.038208 0.564821 Nb\n0.149349 0.961792 0.435179 Nb\n0.961792 0.812443 0.564821 Nb\n0.850651 0.812443 0.935179 Nb\n0.038208 0.187557 0.435179 Nb\n0.149349 0.187557 0.064821 Nb\n0.187557 0.149349 0.564821 Nb\n0.961792 0.149349 0.935179 Nb\n0.812443 0.850651 0.435179 Nb\n0.038208 0.850651 0.064821 Nb\n0.187557 0.038208 0.935179 Nb\n0.812443 0.961792 0.064821 Nb\n0.637058 0.085083 0.661376 Br\n0.362942 0.914917 0.338624 Br\n0.914917 0.551975 0.661376 Br\n0.637058 0.551975 0.838624 Br\n0.085083 0.448025 0.338624 Br\n0.362942 0.448025 0.161376 Br\n0.448025 0.362942 0.661376 Br\n0.914917 0.362942 0.838624 Br\n0.551975 0.637058 0.338624 Br\n0.085083 0.637058 0.161376 Br\n0.448025 0.085083 0.838624 Br\n0.551975 0.914917 0.161376 Br\n0.046159 0.230948 0.659001 Br\n0.953841 0.769052 0.340999 Br\n0.769052 0.815210 0.659001 Br\n0.046159 0.815210 0.840999 Br\n0.230948 0.184790 0.340999 Br\n0.953841 0.184790 0.159001 Br\n0.184790 0.953841 0.659001 Br\n0.769052 0.953841 0.840999 Br\n0.815210 0.046159 0.340999 Br\n0.230948 0.046159 0.159001 Br\n0.184790 0.230948 0.840999 Br\n0.815210 0.769052 0.159001 Br\n0.275464 0.414241 0.500824 Br\n0.724536 0.585759 0.499176 Br\n0.585759 0.861223 0.500824 Br\n0.275464 0.861223 0.999176 Br\n0.414241 0.138777 0.499176 Br\n0.724536 0.138777 0.000824 Br\n0.138777 0.724536 0.500824 Br\n0.585759 0.724536 0.999176 Br\n0.861223 0.275464 0.499176 Br\n0.414241 0.275464 0.000824 Br\n0.138777 0.414241 0.999176 Br\n0.861223 0.585759 0.000824 Br\n",
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"formula_full": "Cs2 Tb2 Nb12 Br36",
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{
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"structure_string": "Tm2 Mg1 Os1\n1.0\n0.000000 3.490975 3.490975\n3.490975 0.000000 3.490975\n3.490975 3.490975 0.000000\nTm Mg Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Tm\n0.750000 0.750000 0.750000 Tm\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Os\n",
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{
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"created_at": "2022-09-04T14:39:26.467487Z",
"structure_string": "Ca10 Yb5 F35\n1.0\n7.875667 -0.185033 -4.089394\n-1.879536 7.688428 -4.096294\n0.238737 0.288335 10.212817\nCa Yb F\n10 5 35\ndirect\n0.020603 0.473614 0.683020 Ca\n0.209665 0.020172 0.685049 Ca\n0.471561 0.662584 0.681184 Ca\n0.338147 0.788431 0.317854 Ca\n0.663322 0.209345 0.682120 Ca\n0.528660 0.340242 0.317666 Ca\n0.498826 0.498372 0.999793 Ca\n0.790483 0.981617 0.316264 Ca\n0.687279 0.099375 0.999242 Ca\n0.979187 0.526210 0.317076 Ca\n0.189153 0.189053 0.379186 Yb\n0.102416 0.317693 0.001310 Yb\n0.310885 0.900712 0.000557 Yb\n0.812064 0.810769 0.620929 Yb\n0.898040 0.683593 0.998906 Yb\n0.085378 0.787323 0.739929 F\n0.066034 0.170793 0.537253 F\n0.213285 0.347952 0.842191 F\n0.173634 0.469534 0.538956 F\n0.043006 0.916032 0.255154 F\n0.347750 0.630258 0.844506 F\n0.008990 0.996202 0.001073 F\n0.084615 0.585752 0.169256 F\n0.251427 0.747491 0.499361 F\n0.414406 0.913744 0.830772 F\n0.218748 0.342113 0.261009 F\n0.362210 0.065540 0.536288 F\n0.491954 0.215377 0.836754 F\n0.147065 0.707491 0.996115 F\n0.341729 0.038366 0.262280 F\n0.469668 0.364506 0.540339 F\n0.629118 0.497031 0.843627 F\n0.287396 0.147718 0.996999 F\n0.370306 0.503494 0.156179 F\n0.531828 0.636144 0.461801 F\n0.655544 0.958212 0.734102 F\n0.501732 0.783584 0.156388 F\n0.637880 0.931875 0.458293 F\n0.783023 0.659237 0.741123 F\n0.579303 0.083412 0.170288 F\n0.748763 0.253114 0.500648 F\n0.916124 0.415599 0.830962 F\n0.650595 0.373965 0.159598 F\n0.955026 0.084166 0.742689 F\n0.832720 0.533909 0.467058 F\n0.785451 0.652010 0.156755 F\n0.710738 0.849018 0.003200 F\n0.933329 0.827012 0.460556 F\n0.916676 0.215485 0.264555 F\n0.854257 0.294758 0.003791 F\n",
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"formula_full": "Ca10 Yb5 F35",
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{
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"structure_string": "Ag8 Te4 O12\n1.0\n10.773384 0.000000 0.000000\n0.000000 4.975328 0.000000\n0.000000 0.173401 7.282413\nAg Te O\n8 4 12\ndirect\n0.926513 0.251529 0.387185 Ag\n0.738853 0.751893 0.633893 Ag\n0.761147 0.751893 0.133893 Ag\n0.261147 0.248107 0.366107 Ag\n0.073487 0.748471 0.612815 Ag\n0.573487 0.251529 0.887185 Ag\n0.426513 0.748471 0.112815 Ag\n0.238853 0.248107 0.866107 Ag\n0.398299 0.744850 0.633954 Te\n0.898299 0.255150 0.866046 Te\n0.601701 0.255150 0.366046 Te\n0.101701 0.744850 0.133954 Te\n0.386306 0.360790 0.620024 O\n0.886306 0.639210 0.879976 O\n0.613694 0.639210 0.379976 O\n0.113694 0.360790 0.120024 O\n0.021881 0.247804 0.678233 O\n0.521881 0.752196 0.821767 O\n0.978119 0.752196 0.321767 O\n0.478119 0.247804 0.178233 O\n0.256895 0.781172 0.791584 O\n0.243105 0.781172 0.291584 O\n0.743105 0.218828 0.208416 O\n0.756895 0.218828 0.708416 O\n",
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{
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"structure_string": "Dy1 Bi1 Pt1\n1.0\n0.000000 3.372241 3.372241\n3.372241 0.000000 3.372241\n3.372241 3.372241 0.000000\nDy Bi Pt\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Bi\n0.250000 0.250000 0.250000 Pt\n",
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{
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"structure_string": "Ac6 Tl2\n1.0\n3.871300 -6.705287 0.000000\n3.871300 6.705287 0.000000\n0.000000 0.000000 6.039322\nAc Tl\n6 2\ndirect\n0.174486 0.348971 0.250000 Ac\n0.651029 0.825514 0.250000 Ac\n0.174486 0.825514 0.250000 Ac\n0.825514 0.651029 0.750000 Ac\n0.348971 0.174486 0.750000 Ac\n0.825514 0.174486 0.750000 Ac\n0.333333 0.666667 0.750000 Tl\n0.666667 0.333333 0.250000 Tl\n",
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"elements": [
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],
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},
{
"id": "mp-1199592",
"created_at": "2022-09-04T14:39:26.484518Z",
"structure_string": "Sb4 C18 N6 Cl18\n1.0\n8.892293 0.000000 0.000000\n0.000000 11.247100 0.000000\n0.000000 0.646856 14.888120\nSb C N Cl\n4 18 6 18\ndirect\n0.787633 0.973348 0.501845 Sb\n0.212367 0.973348 0.001845 Sb\n0.670498 0.292083 0.165877 Sb\n0.329502 0.292083 0.665877 Sb\n0.837865 0.482171 0.467117 C\n0.162135 0.482171 0.967117 C\n0.870552 0.475790 0.388204 C\n0.129448 0.475790 0.888204 C\n0.799642 0.507780 0.630839 C\n0.200358 0.507780 0.130839 C\n0.594072 0.023760 0.922411 C\n0.405928 0.023760 0.422411 C\n0.672165 0.076457 0.864574 C\n0.327835 0.076457 0.364574 C\n0.838648 0.211568 0.771503 C\n0.161352 0.211568 0.271503 C\n0.659961 0.795401 0.193987 C\n0.340039 0.795401 0.693987 C\n0.780105 0.816876 0.121620 C\n0.219895 0.816876 0.621620 C\n0.585678 0.722244 0.250117 C\n0.414322 0.722244 0.750117 C\n0.812708 0.493449 0.552383 N\n0.187292 0.493449 0.052383 N\n0.760212 0.147133 0.816774 N\n0.239788 0.147133 0.316774 N\n0.708783 0.904173 0.155252 N\n0.291217 0.904173 0.655252 N\n0.973759 0.878012 0.418557 Cl\n0.026241 0.878012 0.918557 Cl\n0.817483 0.863525 0.638759 Cl\n0.182517 0.863525 0.138759 Cl\n0.578608 0.856657 0.445547 Cl\n0.421392 0.856657 0.945547 Cl\n0.929671 0.473375 0.285907 Cl\n0.070329 0.473375 0.785907 Cl\n0.528227 0.411711 0.259547 Cl\n0.471773 0.411711 0.759547 Cl\n0.696314 0.458342 0.064967 Cl\n0.303686 0.458342 0.564967 Cl\n0.524078 0.184517 0.604466 Cl\n0.475922 0.184517 0.104466 Cl\n0.876613 0.206672 0.090509 Cl\n0.123387 0.206672 0.590509 Cl\n0.740639 0.173257 0.294638 Cl\n0.259361 0.173257 0.794638 Cl\n",
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"elements": [
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],
"chemical_system": "C-Cl-N-Sb",
"density": 1.5896438565317887,
"density_atomic": 0.03089325365695021,
"volume": 1488.9982295422985,
"volume_molar": 19.49338462977068,
"formula_full": "Sb4 C18 N6 Cl18",
"formula_reduced": "Sb2C9(NCl3)3",
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"updated_at": "2021-11-28T01:34:38.311000Z",
"spacegroup": 7
},
{
"id": "mp-1094163",
"created_at": "2022-09-04T14:39:26.489104Z",
"structure_string": "La2 Mg4\n1.0\n1.696665 -8.961176 0.000000\n1.696665 8.961176 0.000000\n0.000000 0.000000 5.659842\nLa Mg\n2 4\ndirect\n0.890384 0.109616 0.250000 La\n0.109616 0.890384 0.750000 La\n0.556704 0.443296 0.250000 Mg\n0.219805 0.780195 0.250000 Mg\n0.780195 0.219805 0.750000 Mg\n0.443296 0.556704 0.750000 Mg\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "La-Mg",
"density": 3.6184350750544287,
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"volume": 172.10576233549057,
"volume_molar": 17.274085439857174,
"formula_full": "La2 Mg4",
"formula_reduced": "LaMg2",
"formula_anonymous": "AB2",
"energy": -16.5097647,
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"updated_at": "2021-11-28T01:34:28.388000Z",
"spacegroup": 63
},
{
"id": "mp-1232279",
"created_at": "2022-09-04T14:39:26.490208Z",
"structure_string": "Tm4 Mg2 S8\n1.0\n0.000000 5.538925 5.538925\n5.538925 0.000000 5.538925\n5.538925 5.538925 0.000000\nTm Mg S\n4 2 8\ndirect\n0.625000 0.125000 0.625000 Tm\n0.625000 0.625000 0.125000 Tm\n0.125000 0.625000 0.625000 Tm\n0.625000 0.625000 0.625000 Tm\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.380338 0.380338 0.380338 S\n0.858986 0.380338 0.380338 S\n0.380338 0.858986 0.380338 S\n0.380338 0.380338 0.858986 S\n0.869662 0.869662 0.391014 S\n0.869662 0.391014 0.869662 S\n0.391014 0.869662 0.869662 S\n0.869662 0.869662 0.869662 S\n",
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"elements": [
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],
"chemical_system": "Mg-S-Tm",
"density": 4.792396040076641,
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"volume": 339.8650055904904,
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"formula_full": "Tm4 Mg2 S8",
"formula_reduced": "Tm2MgS4",
"formula_anonymous": "AB2C4",
"energy": -84.74948511,
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{
"id": "mp-1032644",
"created_at": "2022-09-04T14:39:26.607745Z",
"structure_string": "Mg6 Zn1 Ni1 O8\n1.0\n8.517571 0.000000 0.000000\n0.000000 4.263330 0.000000\n0.000000 0.000000 4.263330\nMg Zn Ni O\n6 1 1 8\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.248339 -0.000000 0.500000 Mg\n0.751661 0.000000 0.500000 Mg\n0.248339 0.500000 -0.000000 Mg\n0.751661 0.500000 0.000000 Mg\n-0.000000 0.000000 -0.000000 Zn\n-0.000000 0.500000 0.500000 Ni\n0.252827 -0.000000 0.000000 O\n0.747173 0.000000 -0.000000 O\n0.249936 0.500000 0.500000 O\n0.750064 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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"formula_full": "Mg6 Zn1 Ni1 O8",
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]
}