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{
"id": "mp-568320",
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"structure_string": "Y8 Sb6\n1.0\n-4.614716 4.614716 4.614716\n4.614716 -4.614716 4.614716\n4.614716 4.614716 -4.614716\nY Sb\n8 6\ndirect\n0.500000 0.000000 0.354741 Y\n0.000000 0.354741 0.500000 Y\n0.500000 0.000000 0.854741 Y\n0.645259 0.645259 0.645259 Y\n0.145259 0.145259 0.145259 Y\n0.854741 0.500000 0.000000 Y\n0.000000 0.854741 0.500000 Y\n0.354741 0.500000 0.000000 Y\n0.750000 0.875000 0.125000 Sb\n0.375000 0.250000 0.625000 Sb\n0.250000 0.625000 0.375000 Sb\n0.875000 0.125000 0.750000 Sb\n0.625000 0.375000 0.250000 Sb\n0.125000 0.750000 0.875000 Sb\n",
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{
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"structure_string": "Ca4 C4 O12\n1.0\n3.633017 0.000000 0.000000\n0.000000 7.768280 0.000000\n0.000000 0.000000 10.858715\nCa C O\n4 4 12\ndirect\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.500000 0.500000 0.500000 Ca\n0.146194 0.291651 0.750000 C\n0.853806 0.708349 0.250000 C\n0.646194 0.208349 0.250000 C\n0.353806 0.791651 0.750000 C\n0.988441 0.281665 0.015478 O\n0.990644 0.163044 0.750000 O\n0.009356 0.836956 0.250000 O\n0.988441 0.281665 0.484522 O\n0.488441 0.218335 0.984522 O\n0.511559 0.781665 0.484522 O\n0.011559 0.718335 0.984522 O\n0.488441 0.218335 0.515478 O\n0.511559 0.781665 0.015478 O\n0.011559 0.718335 0.515478 O\n0.490644 0.336956 0.250000 O\n0.509356 0.663044 0.750000 O\n",
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"formula_full": "Ca4 C4 O12",
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{
"id": "mp-10006",
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"structure_string": "Tl1 Ag1 Te2\n1.0\n-1.784595 1.784595 9.505182\n1.784595 -1.784595 9.505182\n1.784595 1.784595 -9.505182\nTl Ag Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tl\n0.750000 0.250000 0.500000 Ag\n0.365269 0.365269 0.000000 Te\n0.634731 0.634731 0.000000 Te\n",
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"formula_full": "Tl1 Ag1 Te2",
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{
"id": "mp-770491",
"created_at": "2022-09-04T14:46:02.818214Z",
"structure_string": "Li24 Al8 Ni8 O32\n1.0\n-5.081147 5.081147 6.944172\n5.081147 -5.081147 6.944172\n5.081147 5.081147 -6.944172\nLi Al Ni O\n24 8 8 32\ndirect\n0.937966 0.110254 0.165001 Li\n0.812034 0.139746 0.334999 Li\n0.889746 0.054747 0.827713 Li\n0.522966 0.187966 0.327713 Li\n0.443828 0.286391 0.127562 Li\n0.717639 0.554703 0.130487 Li\n0.860254 0.195253 0.672287 Li\n0.227034 0.062034 0.172287 Li\n0.713609 0.841170 0.157436 Li\n0.445297 0.575784 0.162936 Li\n0.804747 0.477034 0.665001 Li\n0.945253 0.772966 0.834999 Li\n0.412848 0.282361 0.837064 Li\n0.304703 0.674216 0.337064 Li\n0.036391 0.408830 0.342564 Li\n0.683734 0.556172 0.842564 Li\n0.032361 0.695297 0.369513 Li\n0.424216 0.587152 0.869513 Li\n0.591170 0.933734 0.627562 Li\n0.158830 0.316266 0.872438 Li\n0.306172 0.963609 0.372438 Li\n0.325784 0.662848 0.630487 Li\n0.066266 0.693828 0.657436 Li\n0.337152 0.967639 0.662936 Li\n0.747861 0.424160 0.309961 Al\n0.562100 0.252139 0.676299 Al\n0.174160 0.364199 0.176299 Al\n0.575840 0.885801 0.323701 Al\n0.635801 0.812100 0.809961 Al\n0.002139 0.825840 0.190039 Al\n0.114199 0.437900 0.690039 Al\n0.187900 0.997861 0.823701 Al\n0.442053 0.925079 0.992533 Ni\n0.675079 0.182546 0.983026 Ni\n0.550480 0.557947 0.483026 Ni\n0.817454 0.800480 0.492533 Ni\n0.307947 0.324921 0.507467 Ni\n0.074921 0.067454 0.516974 Ni\n0.199520 0.692053 0.016974 Ni\n0.932546 0.449520 0.007467 Ni\n0.830721 0.268419 0.243810 O\n0.336911 0.080721 0.062302 O\n0.593450 0.354308 0.075835 O\n0.866307 0.636551 0.090297 O\n0.883693 0.613449 0.409703 O\n0.647123 0.399062 0.403671 O\n0.413089 0.169279 0.437698 O\n0.363449 0.453746 0.229757 O\n0.526010 0.116307 0.729757 O\n0.919279 0.981581 0.256190 O\n0.149062 0.245391 0.251939 O\n0.756548 0.352877 0.751939 O\n0.645692 0.721527 0.239143 O\n0.104308 0.528473 0.260857 O\n0.482384 0.406550 0.760857 O\n0.600938 0.004609 0.248061 O\n0.725391 0.663089 0.743810 O\n0.386551 0.796254 0.270243 O\n0.223990 0.133693 0.770243 O\n0.731581 0.975391 0.562302 O\n0.471527 0.732384 0.575835 O\n0.102877 0.850938 0.096329 O\n0.995391 0.243452 0.596329 O\n0.203746 0.473990 0.590297 O\n0.546254 0.776010 0.909703 O\n0.754609 0.006548 0.903671 O\n0.278473 0.517616 0.924165 O\n0.156550 0.895692 0.424165 O\n0.018419 0.274609 0.937698 O\n0.024609 0.586911 0.756190 O\n0.267616 0.843450 0.739143 O\n0.993452 0.897123 0.748061 O\n",
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"volume": 717.1400539356024,
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"formula_full": "Li24 Al8 Ni8 O32",
"formula_reduced": "Li3AlNiO4",
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"updated_at": "2021-11-28T01:37:17Z",
"spacegroup": 88
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{
"id": "mp-1114011",
"created_at": "2022-09-04T14:46:02.910995Z",
"structure_string": "Rb2 Na1 Tl1 Br6\n1.0\n0.000000 5.695854 5.695854\n5.695854 0.000000 5.695854\n5.695854 5.695854 0.000000\nRb Na Tl Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Tl\n0.755940 0.244060 0.244060 Br\n0.244060 0.244060 0.755940 Br\n0.244060 0.755940 0.755940 Br\n0.244060 0.755940 0.244060 Br\n0.755940 0.244060 0.755940 Br\n0.755940 0.755940 0.244060 Br\n",
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"formula_full": "Rb2 Na1 Tl1 Br6",
"formula_reduced": "Rb2NaTlBr6",
"formula_anonymous": "ABC2D6",
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{
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"structure_string": "Li1 Al2 Rh1\n1.0\n0.000000 3.019163 3.019163\n3.019163 0.000000 3.019163\n3.019163 3.019163 0.000000\nLi Al Rh\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Al\n0.750000 0.750000 0.750000 Al\n0.500000 0.500000 0.500000 Rh\n",
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"formula_full": "Li1 Al2 Rh1",
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{
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"structure_string": "Li4 Fe4 Sn4 O16\n1.0\n0.000000 -3.504065 4.955496\n6.316308 0.000000 0.000000\n-0.000001 7.142206 5.050302\nLi Fe Sn O\n4 4 4 16\ndirect\n0.000000 0.250000 0.128372 Li\n0.500000 0.750000 0.628372 Li\n0.000000 0.750000 0.871628 Li\n0.500000 0.250000 0.371628 Li\n0.750000 0.250000 0.750000 Fe\n0.250000 0.250000 0.750000 Fe\n0.250000 0.750000 0.250000 Fe\n0.750000 0.750000 0.250000 Fe\n0.000000 0.500000 0.500000 Sn\n0.500000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.000000 0.529019 0.261961 O\n0.500000 0.029019 0.761961 O\n0.000000 0.970982 0.261961 O\n0.500000 0.470982 0.761961 O\n0.000000 0.029018 0.738039 O\n0.500000 0.529018 0.238039 O\n0.000000 0.470981 0.738039 O\n0.500000 0.970981 0.238039 O\n0.232082 0.750000 0.489453 O\n0.732082 0.250000 0.989453 O\n0.767918 0.750000 0.489453 O\n0.267918 0.250000 0.989453 O\n0.767918 0.250000 0.510547 O\n0.267918 0.750000 0.010547 O\n0.232082 0.250000 0.510547 O\n0.732082 0.750000 0.010547 O\n",
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{
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"structure_string": "C12 N4 Cl4 O4\n1.0\n11.723041 0.000000 0.000000\n0.000000 7.528715 0.000000\n0.000000 0.000000 6.148088\nC N Cl O\n12 4 4 4\ndirect\n0.132954 0.250000 0.614770 C\n0.632954 0.250000 0.885230 C\n0.867046 0.750000 0.385230 C\n0.367046 0.750000 0.114770 C\n0.163187 0.354544 0.423810 C\n0.663187 0.145456 0.076190 C\n0.836813 0.854544 0.576190 C\n0.336813 0.645456 0.923810 C\n0.836813 0.645456 0.576190 C\n0.336813 0.854544 0.923810 C\n0.163187 0.145456 0.423810 C\n0.663187 0.354544 0.076190 C\n0.209415 0.250000 0.254452 N\n0.709415 0.250000 0.245548 N\n0.790585 0.750000 0.745548 N\n0.290585 0.750000 0.754452 N\n0.124981 0.750000 0.773093 Cl\n0.624981 0.750000 0.726907 Cl\n0.875019 0.250000 0.226907 Cl\n0.375019 0.250000 0.273093 Cl\n0.090466 0.250000 0.790928 O\n0.590466 0.250000 0.709072 O\n0.909534 0.750000 0.209072 O\n0.409534 0.750000 0.290928 O\n",
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{
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"structure_string": "Mn6 P4 O16\n1.0\n0.000013 4.955710 0.000005\n-0.121528 0.000010 10.715027\n6.258443 0.000016 0.036010\nMn P O\n6 4 16\ndirect\n0.000400 0.000073 0.500621 Mn\n0.988805 0.282559 0.234434 Mn\n0.011077 0.717378 0.765547 Mn\n0.499599 0.499972 0.499660 Mn\n0.511177 0.782616 0.234439 Mn\n0.488895 0.217422 0.765523 Mn\n0.068651 0.601170 0.261608 P\n0.431367 0.101142 0.261647 P\n0.568730 0.898824 0.738348 P\n0.931292 0.398855 0.738313 P\n0.174465 0.680920 0.073227 O\n0.325584 0.180897 0.073272 O\n0.674477 0.819076 0.926740 O\n0.825562 0.319093 0.926709 O\n0.324171 0.964939 0.253422 O\n0.175794 0.464962 0.253333 O\n0.824106 0.535068 0.746554 O\n0.675844 0.035045 0.746636 O\n0.758388 0.607801 0.280253 O\n0.741637 0.107770 0.280353 O\n0.258487 0.892182 0.719764 O\n0.241520 0.392211 0.719672 O\n0.217116 0.660822 0.463950 O\n0.282874 0.160801 0.464006 O\n0.717205 0.839193 0.536009 O\n0.782775 0.339208 0.535959 O\n",
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{
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"structure_string": "Mn6 Zn2 P6 O26\n1.0\n6.166838 0.000000 0.000000\n0.000000 7.763056 0.000000\n0.000000 1.791028 10.172367\nMn Zn P O\n6 2 6 26\ndirect\n0.250000 0.651185 0.210471 Mn\n0.750000 0.348815 0.789529 Mn\n0.250000 0.227804 0.431748 Mn\n0.500000 0.000000 0.000000 Mn\n0.750000 0.772196 0.568252 Mn\n0.000000 0.000000 0.000000 Mn\n0.750000 0.365691 0.157187 Zn\n0.250000 0.634309 0.842813 Zn\n0.250000 0.790356 0.491851 P\n0.750000 0.209644 0.508149 P\n0.250000 0.265694 0.761083 P\n0.750000 0.734306 0.238917 P\n0.750000 0.675328 0.882809 P\n0.250000 0.324672 0.117191 P\n0.750000 0.623215 0.743832 O\n0.556929 0.249702 0.408914 O\n0.250000 0.219764 0.625189 O\n0.535824 0.778802 0.895591 O\n0.750000 0.345424 0.601190 O\n0.750000 0.116843 0.906285 O\n0.250000 0.654576 0.398810 O\n0.035824 0.221198 0.104409 O\n0.250000 0.975083 0.413470 O\n0.750000 0.024917 0.586530 O\n0.058482 0.383898 0.791161 O\n0.250000 0.883157 0.093715 O\n0.558482 0.616102 0.208839 O\n0.750000 0.493286 0.971421 O\n0.750000 0.780236 0.374811 O\n0.464176 0.221198 0.104409 O\n0.943071 0.249702 0.408914 O\n0.443071 0.750298 0.591086 O\n0.441518 0.383898 0.791161 O\n0.250000 0.376785 0.256168 O\n0.750000 0.904232 0.131823 O\n0.250000 0.095768 0.868177 O\n0.941518 0.616102 0.208839 O\n0.964176 0.778802 0.895591 O\n0.056929 0.750298 0.591086 O\n0.250000 0.506714 0.028579 O\n",
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"formula_full": "Mn6 Zn2 P6 O26",
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},
{
"id": "mp-1046194",
"created_at": "2022-09-04T14:46:02.905549Z",
"structure_string": "Ba2 Tl2 Zn2 Sn3 O10\n1.0\n4.119196 0.000000 0.000000\n0.069630 4.312124 0.000000\n1.938529 1.000483 18.968457\nBa Tl Zn Sn O\n2 2 2 3 10\ndirect\n0.219455 0.155674 0.699326 Ba\n0.913827 0.818836 0.304025 Ba\n0.883356 0.719806 0.546756 Tl\n0.383226 0.267211 0.442483 Tl\n0.948203 0.934995 0.091603 Zn\n0.981171 0.029400 0.906218 Zn\n0.466747 0.335249 0.179551 Sn\n0.640819 0.625405 0.821908 Sn\n0.582734 0.574826 0.983093 Sn\n0.515694 0.819528 0.156297 O\n0.410343 0.322418 0.285820 O\n0.980565 0.255983 0.162222 O\n0.742484 0.775578 0.432372 O\n0.107614 0.620126 0.027379 O\n0.137670 0.673264 0.846997 O\n0.658641 0.647596 0.717399 O\n0.696729 0.137963 0.828255 O\n0.996250 0.206505 0.579141 O\n0.724348 0.097598 0.998192 O\n",
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"elements": [
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"density": 6.556671452723523,
"density_atomic": 0.05639205205869286,
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"formula_full": "Ba2 Tl2 Zn2 Sn3 O10",
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"spacegroup": 1
},
{
"id": "mp-555910",
"created_at": "2022-09-04T14:46:00.722798Z",
"structure_string": "Li4 Yb10 B6 O26\n1.0\n3.522694 0.000000 0.000000\n0.000000 10.536353 0.000000\n0.000000 4.943545 15.131397\nLi Yb B O\n4 10 6 26\ndirect\n0.250000 0.752815 0.753817 Li\n0.250000 0.389761 0.050101 Li\n0.750000 0.610239 0.949899 Li\n0.750000 0.247185 0.246183 Li\n0.750000 0.809606 0.205369 Yb\n0.250000 0.840807 0.995805 Yb\n0.750000 0.029282 0.619376 Yb\n0.250000 0.472528 0.300701 Yb\n0.750000 0.660630 0.441854 Yb\n0.750000 0.159193 0.004195 Yb\n0.250000 0.339370 0.558146 Yb\n0.250000 0.190394 0.794631 Yb\n0.250000 0.970718 0.380624 Yb\n0.750000 0.527472 0.699299 Yb\n0.250000 0.582015 0.113764 B\n0.750000 0.903289 0.819546 B\n0.750000 0.417985 0.886236 B\n0.250000 0.785154 0.576035 B\n0.250000 0.096711 0.180454 B\n0.750000 0.214846 0.423965 B\n0.250000 0.146891 0.249974 O\n0.750000 0.084805 0.422842 O\n0.250000 0.686969 0.150987 O\n0.250000 0.395788 0.686098 O\n0.250000 0.959064 0.196423 O\n0.750000 0.862114 0.337778 O\n0.750000 0.549946 0.836514 O\n0.750000 0.317721 0.345502 O\n0.250000 0.068075 0.947471 O\n0.250000 0.450054 0.163486 O\n0.750000 0.313031 0.849013 O\n0.750000 0.853109 0.750026 O\n0.250000 0.179842 0.094920 O\n0.750000 0.040936 0.803577 O\n0.250000 0.522541 0.429968 O\n0.250000 0.761596 0.495577 O\n0.750000 0.477459 0.570032 O\n0.250000 0.682279 0.654498 O\n0.250000 0.609956 0.022269 O\n0.250000 0.915195 0.577158 O\n0.750000 0.390044 0.977731 O\n0.750000 0.931925 0.052529 O\n0.750000 0.604212 0.313902 O\n0.750000 0.238404 0.504423 O\n0.250000 0.137886 0.662222 O\n0.750000 0.820158 0.905080 O\n",
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"formula_full": "Li4 Yb10 B6 O26",
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]
}