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{
"id": "mp-541101",
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"structure_string": "Ho2 H36 C6 S6 O36 F18\n1.0\n6.853739 -11.871025 0.000000\n6.853739 11.871025 0.000000\n0.000000 0.000000 7.525894\nHo H C S O F\n2 36 6 6 36 18\ndirect\n0.333333 0.666667 0.250000 Ho\n0.666667 0.333333 0.750000 Ho\n0.099184 0.449165 0.355755 H\n0.650019 0.099184 0.855755 H\n0.449165 0.349981 0.855755 H\n0.550835 0.650019 0.355755 H\n0.349981 0.900816 0.355755 H\n0.900816 0.550835 0.855755 H\n0.900816 0.550835 0.644245 H\n0.349981 0.900816 0.144245 H\n0.550835 0.650019 0.144245 H\n0.449165 0.349981 0.644245 H\n0.650019 0.099184 0.644245 H\n0.099184 0.449165 0.144245 H\n0.362591 0.492110 0.448477 H\n0.870480 0.362591 0.948477 H\n0.492110 0.129520 0.948477 H\n0.507890 0.870480 0.448477 H\n0.129520 0.637409 0.448477 H\n0.637409 0.507890 0.948477 H\n0.637409 0.507890 0.551523 H\n0.129520 0.637409 0.051523 H\n0.507890 0.870480 0.051523 H\n0.492110 0.129520 0.551523 H\n0.870480 0.362591 0.551523 H\n0.362591 0.492110 0.051523 H\n0.279778 0.512860 0.567744 H\n0.766918 0.279778 0.067744 H\n0.512860 0.233082 0.067744 H\n0.487140 0.766918 0.567744 H\n0.233082 0.720222 0.567744 H\n0.720222 0.487140 0.067744 H\n0.720222 0.487140 0.432256 H\n0.233082 0.720222 0.932256 H\n0.487140 0.766918 0.932256 H\n0.512860 0.233082 0.432256 H\n0.766918 0.279778 0.432256 H\n0.279778 0.512860 0.932256 H\n0.231616 0.204793 0.250000 C\n0.026823 0.231616 0.750000 C\n0.204793 0.973177 0.750000 C\n0.795207 0.026823 0.250000 C\n0.973177 0.768384 0.250000 C\n0.768384 0.795207 0.750000 C\n0.383590 0.316604 0.250000 S\n0.066986 0.383590 0.750000 S\n0.316604 0.933014 0.750000 S\n0.683396 0.066986 0.250000 S\n0.933014 0.616410 0.250000 S\n0.616410 0.683396 0.750000 S\n0.143571 0.487817 0.250000 O\n0.655754 0.143571 0.750000 O\n0.487817 0.344246 0.750000 O\n0.512183 0.655754 0.250000 O\n0.344246 0.856429 0.250000 O\n0.856429 0.512183 0.750000 O\n0.337220 0.546522 0.473226 O\n0.790698 0.337220 0.973226 O\n0.546522 0.209302 0.973226 O\n0.453478 0.790698 0.473226 O\n0.209302 0.662780 0.473226 O\n0.662780 0.453478 0.973226 O\n0.662780 0.453478 0.526774 O\n0.209302 0.662780 0.026774 O\n0.453478 0.790698 0.026774 O\n0.546522 0.209302 0.526774 O\n0.790698 0.337220 0.526774 O\n0.337220 0.546522 0.026774 O\n0.443692 0.252991 0.250000 O\n0.190701 0.443692 0.750000 O\n0.252991 0.809299 0.750000 O\n0.747009 0.190701 0.250000 O\n0.809299 0.556308 0.250000 O\n0.556308 0.747009 0.750000 O\n0.397415 0.379350 0.414410 O\n0.018065 0.397415 0.914410 O\n0.379350 0.981935 0.914410 O\n0.620650 0.018065 0.414410 O\n0.981935 0.602585 0.414410 O\n0.602585 0.620650 0.914410 O\n0.602585 0.620650 0.585590 O\n0.981935 0.602585 0.085590 O\n0.620650 0.018065 0.085590 O\n0.379350 0.981935 0.585590 O\n0.018065 0.397415 0.585590 O\n0.397415 0.379350 0.085590 O\n0.166634 0.253401 0.250000 F\n0.913232 0.166634 0.750000 F\n0.253401 0.086768 0.750000 F\n0.746599 0.913232 0.250000 F\n0.086768 0.833366 0.250000 F\n0.833366 0.746599 0.750000 F\n0.207601 0.139305 0.395866 F\n0.068297 0.207601 0.895866 F\n0.139305 0.931703 0.895866 F\n0.860695 0.068297 0.395866 F\n0.931703 0.792399 0.395866 F\n0.792399 0.860695 0.895866 F\n0.792399 0.860695 0.604134 F\n0.931703 0.792399 0.104134 F\n0.860695 0.068297 0.104134 F\n0.139305 0.931703 0.604134 F\n0.068297 0.207601 0.604134 F\n0.207601 0.139305 0.104134 F\n",
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"formula_full": "Ho2 H36 C6 S6 O36 F18",
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"updated_at": "2021-11-28T01:34:27.237000Z",
"spacegroup": 176
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{
"id": "mp-7361",
"created_at": "2022-09-04T14:39:09.131162Z",
"structure_string": "Sr1 Co2 Ge2\n1.0\n-2.016675 2.016675 5.492057\n2.016675 -2.016675 5.492057\n2.016675 2.016675 -5.492057\nSr Co Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.640984 0.640984 0.000000 Ge\n0.359016 0.359016 0.000000 Ge\n",
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"density": 6.519288707190946,
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"formula_full": "Sr1 Co2 Ge2",
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{
"id": "mp-8236",
"created_at": "2022-09-04T14:39:07.416789Z",
"structure_string": "Ba1 P2 Pd2\n1.0\n4.311163 0.000000 0.000000\n0.000000 4.311163 0.000000\n0.000000 0.000000 5.728365\nBa P Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.709606 P\n0.500000 0.500000 0.290394 P\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n",
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"volume": 106.46811602733581,
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"formula_full": "Ba1 P2 Pd2",
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"spacegroup": 123
},
{
"id": "mp-555512",
"created_at": "2022-09-04T14:39:08.438572Z",
"structure_string": "Rb8 C8 O16\n1.0\n10.650062 0.000000 0.000000\n0.000000 6.478769 0.000000\n0.000000 1.112817 8.270880\nRb C O\n8 8 16\ndirect\n0.584134 0.769266 0.334065 Rb\n0.705396 0.283587 0.019957 Rb\n0.915866 0.769266 0.834065 Rb\n0.084134 0.230734 0.165935 Rb\n0.205396 0.716413 0.480043 Rb\n0.415866 0.230734 0.665935 Rb\n0.294604 0.716413 0.980043 Rb\n0.794604 0.283587 0.519957 Rb\n0.106570 0.166928 0.658478 C\n0.445392 0.312960 0.272906 C\n0.554608 0.687040 0.727094 C\n0.606570 0.833072 0.841522 C\n0.893430 0.833072 0.341522 C\n0.945392 0.687040 0.227094 C\n0.054608 0.312960 0.772906 C\n0.393430 0.166928 0.158478 C\n0.444303 0.724659 0.670295 O\n0.555697 0.275341 0.329705 O\n0.126213 0.459440 0.804775 O\n0.156478 0.998291 0.725960 O\n0.373787 0.459440 0.304775 O\n0.097671 0.225628 0.507588 O\n0.343522 0.998291 0.225960 O\n0.843522 0.001709 0.274040 O\n0.597671 0.774372 0.992412 O\n0.902329 0.774372 0.492412 O\n0.626213 0.540560 0.695225 O\n0.656478 0.001709 0.774040 O\n0.873787 0.540560 0.195225 O\n0.944303 0.275341 0.829705 O\n0.055697 0.724659 0.170295 O\n0.402329 0.225628 0.007588 O\n",
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"formula_full": "Rb8 C8 O16",
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{
"id": "mp-1027854",
"created_at": "2022-09-04T14:39:07.422474Z",
"structure_string": "Mg14 Zr1 Ga1\n1.0\n6.364392 -0.000000 0.000000\n-3.182196 5.511725 0.000000\n0.000000 0.000000 10.133289\nMg Zr Ga\n14 1 1\ndirect\n0.171709 0.835854 0.125000 Mg\n0.164928 0.832464 0.625000 Mg\n0.664146 0.328291 0.125000 Mg\n0.667536 0.335072 0.625000 Mg\n0.664146 0.835854 0.125000 Mg\n0.667536 0.832464 0.625000 Mg\n0.329071 0.170929 0.375849 Mg\n0.329071 0.170929 0.874151 Mg\n0.329071 0.658142 0.375849 Mg\n0.329071 0.658142 0.874151 Mg\n0.841858 0.170929 0.375849 Mg\n0.841858 0.170929 0.874151 Mg\n0.833333 0.666667 0.369768 Mg\n0.833333 0.666667 0.880232 Mg\n0.166667 0.333333 0.125000 Zr\n0.166667 0.333333 0.625000 Ga\n",
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],
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"density": 2.3414236422491204,
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"volume": 355.46340026898,
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"formula_full": "Mg14 Zr1 Ga1",
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{
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"structure_string": "La3 Sn3 Pd3\n1.0\n3.868189 -6.699900 0.000000\n3.868189 6.699900 0.000000\n0.000000 0.000000 4.229114\nLa Sn Pd\n3 3 3\ndirect\n0.000000 0.585557 0.000000 La\n0.414443 0.414443 0.000000 La\n0.585557 0.000000 0.000000 La\n0.752131 0.752131 0.500000 Sn\n0.000000 0.247869 0.500000 Sn\n0.247869 0.000000 0.500000 Sn\n0.666667 0.333333 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.333333 0.666667 0.500000 Pd\n",
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"volume": 219.2074924084655,
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"formula_full": "La3 Sn3 Pd3",
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{
"id": "mp-697981",
"created_at": "2022-09-04T14:39:06.936908Z",
"structure_string": "Cd12 H8 C4 Se4 O32\n1.0\n6.689342 0.000000 0.000000\n0.000000 10.574441 0.000000\n0.000000 0.000000 10.650920\nCd H C Se O\n12 8 4 4 32\ndirect\n0.529538 0.332571 0.545495 Cd\n0.029538 0.167429 0.954505 Cd\n0.470462 0.667429 0.045495 Cd\n0.970462 0.832571 0.454505 Cd\n0.470462 0.667429 0.454505 Cd\n0.970462 0.832571 0.045495 Cd\n0.529538 0.332571 0.954505 Cd\n0.029538 0.167429 0.545495 Cd\n0.748798 0.126487 0.250000 Cd\n0.248798 0.373513 0.250000 Cd\n0.251202 0.873513 0.750000 Cd\n0.751202 0.626487 0.750000 Cd\n0.642140 0.096475 0.489878 H\n0.142140 0.403525 0.010122 H\n0.357860 0.903525 0.989878 H\n0.857860 0.596475 0.510122 H\n0.357860 0.903525 0.510122 H\n0.857860 0.596475 0.989878 H\n0.642140 0.096475 0.010122 H\n0.142140 0.403525 0.489878 H\n0.374529 0.148244 0.750000 C\n0.874529 0.351756 0.750000 C\n0.625471 0.851756 0.250000 C\n0.125471 0.648244 0.250000 C\n0.247622 0.025593 0.250000 Se\n0.747622 0.474407 0.250000 Se\n0.752378 0.974407 0.750000 Se\n0.252378 0.525593 0.750000 Se\n0.381007 0.164409 0.250000 O\n0.881007 0.335591 0.250000 O\n0.618993 0.835591 0.750000 O\n0.118993 0.664409 0.750000 O\n0.073846 0.039917 0.128881 O\n0.573846 0.460083 0.371119 O\n0.926154 0.960083 0.628881 O\n0.426154 0.539917 0.871119 O\n0.926154 0.960083 0.871119 O\n0.426154 0.539917 0.628881 O\n0.073846 0.039917 0.371119 O\n0.573846 0.460083 0.128881 O\n0.452841 0.261745 0.750000 O\n0.952841 0.238255 0.750000 O\n0.547159 0.738255 0.250000 O\n0.047159 0.761745 0.250000 O\n0.710588 0.173490 0.462821 O\n0.210588 0.326510 0.037179 O\n0.289412 0.826510 0.962821 O\n0.789412 0.673490 0.537179 O\n0.289412 0.826510 0.537179 O\n0.789412 0.673490 0.962821 O\n0.710588 0.173490 0.037179 O\n0.210588 0.326510 0.462821 O\n0.338047 0.091779 0.644121 O\n0.838047 0.408221 0.855879 O\n0.661953 0.908221 0.144121 O\n0.161953 0.591779 0.355879 O\n0.661953 0.908221 0.355879 O\n0.161953 0.591779 0.144121 O\n0.338047 0.091779 0.855879 O\n0.838047 0.408221 0.644121 O\n",
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"formula_full": "Cd12 H8 C4 Se4 O32",
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{
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{
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{
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{
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{
"id": "mp-29449",
"created_at": "2022-09-04T14:39:10.095653Z",
"structure_string": "Rb16 Cu20 Cl36\n1.0\n8.836865 0.000000 0.000000\n0.000000 15.622660 0.000000\n0.000000 4.886377 15.097377\nRb Cu Cl\n16 20 36\ndirect\n0.309173 0.997900 0.000471 Rb\n0.690827 0.997900 0.500471 Rb\n0.164831 0.982029 0.301338 Rb\n0.835169 0.982029 0.801338 Rb\n0.473253 0.469744 0.478359 Rb\n0.526747 0.469744 0.978359 Rb\n0.045014 0.482580 0.118205 Rb\n0.954986 0.482580 0.618205 Rb\n0.184983 0.732359 0.885102 Rb\n0.815017 0.732359 0.385102 Rb\n0.344512 0.752131 0.569214 Rb\n0.655488 0.752131 0.069214 Rb\n0.462609 0.249529 0.764610 Rb\n0.537391 0.249529 0.264610 Rb\n0.027209 0.260690 0.401335 Rb\n0.972791 0.260690 0.901335 Rb\n0.628297 0.575256 0.718290 Cu\n0.371703 0.575256 0.218290 Cu\n0.881929 0.572791 0.815482 Cu\n0.118071 0.572791 0.315482 Cu\n0.390886 0.159445 0.559948 Cu\n0.609114 0.159445 0.059948 Cu\n0.150985 0.143474 0.662846 Cu\n0.849015 0.143474 0.162846 Cu\n0.678971 0.700300 0.797209 Cu\n0.321029 0.700300 0.297209 Cu\n0.084828 0.787501 0.122046 Cu\n0.915172 0.787501 0.622046 Cu\n0.356559 0.982214 0.736323 Cu\n0.643441 0.982214 0.236323 Cu\n0.205289 0.024595 0.585482 Cu\n0.794711 0.024595 0.085482 Cu\n0.226803 0.482519 0.796495 Cu\n0.773197 0.482519 0.296495 Cu\n0.743964 0.241858 0.586634 Cu\n0.256036 0.241858 0.086634 Cu\n0.311895 0.454081 0.683088 Cl\n0.688105 0.454081 0.183088 Cl\n0.121454 0.479276 0.917841 Cl\n0.878546 0.479276 0.417841 Cl\n0.164664 0.108468 0.809166 Cl\n0.835336 0.108468 0.309166 Cl\n0.316055 0.090381 0.454213 Cl\n0.683945 0.090381 0.954213 Cl\n0.721609 0.830994 0.690287 Cl\n0.278391 0.830994 0.190287 Cl\n0.186539 0.895011 0.694356 Cl\n0.813461 0.895011 0.194356 Cl\n0.003440 0.854966 0.487441 Cl\n0.996560 0.854966 0.987441 Cl\n0.460480 0.892444 0.873949 Cl\n0.539520 0.892444 0.373949 Cl\n0.032136 0.656044 0.703456 Cl\n0.967864 0.656044 0.203456 Cl\n0.446838 0.636415 0.786797 Cl\n0.553162 0.636415 0.286797 Cl\n0.646804 0.613339 0.571187 Cl\n0.353196 0.613339 0.071187 Cl\n0.808105 0.638822 0.924822 Cl\n0.191895 0.638822 0.424822 Cl\n0.821663 0.272200 0.701370 Cl\n0.178337 0.272200 0.201370 Cl\n0.631633 0.251741 0.464295 Cl\n0.368367 0.251741 0.964295 Cl\n0.542126 0.081495 0.675737 Cl\n0.457874 0.081495 0.175737 Cl\n0.956363 0.099414 0.588652 Cl\n0.043637 0.099414 0.088652 Cl\n0.252819 0.279319 0.570438 Cl\n0.747181 0.279319 0.070438 Cl\n0.745223 0.449673 0.811017 Cl\n0.254777 0.449673 0.311017 Cl\n",
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}
]
}