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{
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{
"id": "mp-615746",
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"structure_string": "Rb4 Bi4 F16\n1.0\n0.000000 6.035946 6.035946\n6.035946 0.000000 6.035946\n6.035946 6.035946 0.000000\nRb Bi F\n4 4 16\ndirect\n0.625000 0.625000 0.125000 Rb\n0.625000 0.625000 0.625000 Rb\n0.625000 0.125000 0.625000 Rb\n0.125000 0.625000 0.625000 Rb\n0.625000 0.125000 0.125000 Bi\n0.125000 0.625000 0.125000 Bi\n0.125000 0.125000 0.125000 Bi\n0.125000 0.125000 0.625000 Bi\n0.462626 0.462626 0.037374 F\n0.037374 0.462626 0.037374 F\n0.212626 0.212626 0.787374 F\n0.787374 0.212626 0.212626 F\n0.462626 0.037374 0.462626 F\n0.787374 0.787374 0.212626 F\n0.462626 0.037374 0.037374 F\n0.750000 0.750000 0.750000 F\n0.787374 0.212626 0.787374 F\n0.212626 0.787374 0.787374 F\n0.500000 0.500000 0.500000 F\n0.037374 0.037374 0.462626 F\n0.250000 0.250000 0.250000 F\n0.212626 0.787374 0.212626 F\n0.037374 0.462626 0.462626 F\n0.000000 0.000000 0.000000 F\n",
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{
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"structure_string": "K16 Cr4 N8 O40\n1.0\n11.338740 0.000000 0.000000\n0.000000 9.980999 0.000000\n0.000000 2.868445 9.935963\nK Cr N O\n16 4 8 40\ndirect\n0.627295 0.893167 0.081818 K\n0.623051 0.466246 0.359386 K\n0.119834 0.467204 0.361104 K\n0.372705 0.106833 0.918182 K\n0.875028 0.114392 0.902244 K\n0.872705 0.393167 0.081818 K\n0.376949 0.533754 0.640614 K\n0.127295 0.606833 0.918182 K\n0.876949 0.966246 0.359386 K\n0.380166 0.967204 0.361104 K\n0.880166 0.532796 0.638896 K\n0.619834 0.032796 0.638896 K\n0.123051 0.033754 0.640614 K\n0.624972 0.614392 0.902244 K\n0.124972 0.885608 0.097756 K\n0.375028 0.385608 0.097756 K\n0.883309 0.809471 0.795135 Cr\n0.116691 0.190529 0.204865 Cr\n0.383309 0.690529 0.204865 Cr\n0.616691 0.309471 0.795135 Cr\n0.140390 0.730205 0.505459 N\n0.640390 0.769795 0.494541 N\n0.128625 0.297181 0.847719 N\n0.859610 0.269795 0.494541 N\n0.359610 0.230205 0.505459 N\n0.628625 0.202819 0.152281 N\n0.871375 0.702819 0.152281 N\n0.371375 0.797181 0.847719 N\n0.628399 0.330200 0.152348 O\n0.104929 0.152535 0.371332 O\n0.882823 0.636303 0.858332 O\n0.725698 0.141385 0.146859 O\n0.225698 0.358615 0.853141 O\n0.604929 0.347465 0.628668 O\n0.124721 0.604851 0.577315 O\n0.274302 0.858615 0.853141 O\n0.968046 0.638326 0.155810 O\n0.711102 0.691684 0.454124 O\n0.117177 0.363697 0.141668 O\n0.498437 0.623876 0.142927 O\n0.241395 0.125735 0.161044 O\n0.395071 0.652535 0.371332 O\n0.741395 0.374265 0.838956 O\n0.531954 0.138326 0.155810 O\n0.258605 0.625735 0.161044 O\n0.371601 0.669800 0.847652 O\n0.617177 0.136303 0.858332 O\n0.468046 0.861674 0.844190 O\n0.128399 0.169800 0.847652 O\n0.586098 0.726134 0.605214 O\n0.413902 0.273866 0.394786 O\n0.375279 0.104851 0.577315 O\n0.913902 0.226134 0.605214 O\n0.211102 0.808316 0.545876 O\n0.382823 0.863697 0.141668 O\n0.871601 0.830200 0.152348 O\n0.001563 0.123876 0.142927 O\n0.758605 0.874265 0.838956 O\n0.624721 0.895149 0.422685 O\n0.998437 0.876124 0.857073 O\n0.501563 0.376124 0.857073 O\n0.086098 0.773866 0.394786 O\n0.875279 0.395149 0.422685 O\n0.788898 0.191684 0.454124 O\n0.031954 0.361674 0.844190 O\n0.895071 0.847465 0.628668 O\n0.774302 0.641385 0.146859 O\n0.288898 0.308316 0.545876 O\n",
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"volume": 1124.472333683873,
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"formula_full": "K16 Cr4 N8 O40",
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},
{
"id": "mp-28928",
"created_at": "2022-09-04T14:47:22.275953Z",
"structure_string": "Dy2 S2 Br2\n1.0\n4.078588 0.000000 0.000000\n0.000000 5.362741 0.000000\n0.000000 0.000000 9.112520\nDy S Br\n2 2 2\ndirect\n0.000000 0.000000 0.127536 Dy\n0.500000 0.500000 0.872464 Dy\n0.500000 0.000000 0.925907 S\n0.000000 0.500000 0.074093 S\n0.000000 0.500000 0.656690 Br\n0.500000 0.000000 0.343310 Br\n",
"nsites": 6,
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"formula_full": "Dy2 S2 Br2",
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"spacegroup": 59
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{
"id": "mp-1112287",
"created_at": "2022-09-04T14:42:44.685057Z",
"structure_string": "K2 Cr1 Ag1 F6\n1.0\n6.131024 0.000000 0.000000\n3.065512 5.309622 0.000000\n3.065512 1.769874 5.005960\nK Cr Ag F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Ag\n0.223259 0.776741 0.223259 F\n0.776741 0.776741 0.223259 F\n0.776741 0.223259 0.776741 F\n0.776741 0.223259 0.223259 F\n0.223259 0.776741 0.776741 F\n0.223259 0.223259 0.776741 F\n",
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"volume": 162.96111794732104,
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"formula_full": "K2 Cr1 Ag1 F6",
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"formula_anonymous": "ABC2D6",
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},
{
"id": "mp-15359",
"created_at": "2022-09-04T14:45:17.009107Z",
"structure_string": "Gd1 Al3 B4 O12\n1.0\n3.649642 -4.691181 0.000000\n3.649642 4.691181 0.000000\n-2.380313 0.000000 5.446207\nGd Al B O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Gd\n0.000000 0.444574 0.555426 Al\n0.555426 0.000000 0.444574 Al\n0.444574 0.555426 0.000000 Al\n0.500000 0.057101 0.942899 B\n0.942899 0.500000 0.057101 B\n0.057101 0.942899 0.500000 B\n0.500000 0.500000 0.500000 B\n0.222584 0.972152 0.374879 O\n0.625121 0.027848 0.777416 O\n0.027848 0.777416 0.625121 O\n0.777416 0.625121 0.027848 O\n0.648607 0.351393 0.500000 O\n0.351393 0.500000 0.648607 O\n0.500000 0.648607 0.351393 O\n0.908695 0.091305 0.500000 O\n0.091305 0.500000 0.908695 O\n0.500000 0.908695 0.091305 O\n0.972152 0.374879 0.222584 O\n0.374879 0.222584 0.972152 O\n",
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{
"id": "mp-559733",
"created_at": "2022-09-04T14:42:08.176018Z",
"structure_string": "Gd2 H14 C4 S2 O16\n1.0\n-6.791633 0.000000 0.000000\n2.148155 6.667625 0.000000\n-0.014220 -3.195411 -8.177172\nGd H C S O\n2 14 4 2 16\ndirect\n0.882457 0.648348 0.870902 Gd\n0.117543 0.351652 0.129098 Gd\n0.415206 0.140962 0.330675 H\n0.895140 0.800675 0.574204 H\n0.426494 0.931178 0.822916 H\n0.078948 0.982781 0.709438 H\n0.515604 0.095998 0.703843 H\n0.608867 0.338740 0.556129 H\n0.484396 0.904002 0.296157 H\n0.104860 0.199325 0.425796 H\n0.573506 0.068822 0.177084 H\n0.921052 0.017219 0.290562 H\n0.169186 0.671182 0.499319 H\n0.830814 0.328818 0.500681 H\n0.584794 0.859038 0.669325 H\n0.391133 0.661260 0.443871 H\n0.254857 0.878915 0.117285 C\n0.443681 0.003448 0.238315 C\n0.556319 0.996552 0.761685 C\n0.745143 0.121085 0.882715 C\n0.696269 0.587933 0.248967 S\n0.303731 0.412067 0.751033 S\n0.218523 0.272312 0.848157 O\n0.781477 0.727688 0.151843 O\n0.241612 0.612245 0.406333 O\n0.174359 0.972615 0.044432 O\n0.830475 0.322839 0.917168 O\n0.831576 0.457487 0.250914 O\n0.168424 0.542513 0.749086 O\n0.758388 0.387755 0.593667 O\n0.311493 0.272218 0.580535 O\n0.169525 0.677161 0.082832 O\n0.688507 0.727782 0.419465 O\n0.996316 0.173864 0.337993 O\n0.825641 0.027385 0.955568 O\n0.518459 0.557548 0.825412 O\n0.003684 0.826136 0.662007 O\n0.481541 0.442452 0.174588 O\n",
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{
"id": "mp-556601",
"created_at": "2022-09-04T14:43:58.494015Z",
"structure_string": "Bi4 B4 Pb4 O16\n1.0\n7.586272 0.000000 0.000000\n0.000000 7.641591 0.000000\n0.000000 7.227776 7.752747\nBi B Pb O\n4 4 4 16\ndirect\n0.999143 0.816717 0.343203 Bi\n0.500857 0.816717 0.843203 Bi\n0.000857 0.183283 0.656797 Bi\n0.499143 0.183283 0.156797 Bi\n0.242923 0.000512 0.011529 B\n0.757077 0.999488 0.988471 B\n0.257077 0.000512 0.511529 B\n0.742923 0.999488 0.488471 B\n0.890213 0.499659 0.816427 Pb\n0.609787 0.499659 0.316427 Pb\n0.390213 0.500341 0.683573 Pb\n0.109787 0.500341 0.183573 Pb\n0.897324 0.501002 0.396312 O\n0.789584 0.790346 0.527803 O\n0.397324 0.498998 0.103688 O\n0.710416 0.790346 0.027803 O\n0.703386 0.205380 0.317610 O\n0.262967 0.992170 0.385684 O\n0.762967 0.007830 0.114316 O\n0.102676 0.498998 0.603688 O\n0.289584 0.209654 0.972197 O\n0.210416 0.209654 0.472197 O\n0.237033 0.992170 0.885684 O\n0.203386 0.794620 0.182390 O\n0.296614 0.794620 0.682390 O\n0.737033 0.007830 0.614316 O\n0.796614 0.205380 0.817610 O\n0.602676 0.501002 0.896312 O\n",
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{
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"structure_string": "K6 Al2 H12\n1.0\n6.074181 0.000000 0.000000\n0.000000 6.014865 0.000000\n0.000000 5.910441 8.570144\nK Al H\n6 2 12\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 0.500000 K\n0.969645 0.757446 0.749056 K\n0.469645 0.242554 0.750944 K\n0.030355 0.242554 0.250944 K\n0.530355 0.757446 0.249056 K\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.739681 0.873189 0.462121 H\n0.239681 0.126811 0.037879 H\n0.260319 0.126811 0.537879 H\n0.760319 0.873189 0.962121 H\n0.831623 0.208172 0.030197 H\n0.331623 0.791828 0.469803 H\n0.168377 0.791828 0.969803 H\n0.668377 0.208172 0.530197 H\n0.977715 0.736604 0.202143 H\n0.477715 0.263396 0.297857 H\n0.022285 0.263396 0.797857 H\n0.522285 0.736604 0.702143 H\n",
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{
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"structure_string": "Ca2 Si4 Sn2 O12\n1.0\n4.870215 5.354413 0.000000\n-4.870215 5.354413 0.000000\n0.000000 1.327032 5.260248\nCa Si Sn O\n2 4 2 12\ndirect\n0.678594 0.321406 0.250000 Ca\n0.321406 0.678594 0.750000 Ca\n0.812161 0.616644 0.738018 Si\n0.383356 0.187839 0.761982 Si\n0.616644 0.812161 0.238018 Si\n0.187839 0.383356 0.261982 Si\n0.887408 0.112592 0.750000 Sn\n0.112592 0.887408 0.250000 Sn\n0.689434 0.661943 0.491884 O\n0.338057 0.310566 0.008116 O\n0.310566 0.338057 0.508116 O\n0.661943 0.689434 0.991884 O\n0.824928 0.391940 0.842709 O\n0.608060 0.175072 0.657291 O\n0.175072 0.608060 0.157291 O\n0.391940 0.824928 0.342709 O\n0.708156 0.012606 0.165156 O\n0.987394 0.291844 0.334844 O\n0.012606 0.708156 0.665156 O\n0.291844 0.987394 0.834844 O\n",
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{
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"structure_string": "Mn6 P4 O16\n1.0\n5.255612 0.000128 -0.054496\n0.000209 8.774352 -0.000259\n0.477252 -0.000221 7.887365\nMn P O\n6 4 16\ndirect\n0.499649 0.500289 0.500394 Mn\n0.409877 0.143269 0.616550 Mn\n0.590216 0.856700 0.383332 Mn\n0.999735 0.000071 0.000144 Mn\n0.090264 0.643271 0.883421 Mn\n0.909782 0.356691 0.116569 Mn\n0.033150 0.692742 0.297607 P\n0.466848 0.192752 0.202412 P\n0.533199 0.807271 0.797574 P\n0.966870 0.307210 0.702348 P\n0.039073 0.580130 0.144715 O\n0.461017 0.080168 0.355217 O\n0.539064 0.919770 0.644713 O\n0.961013 0.419838 0.855238 O\n0.047498 0.144910 0.761586 O\n0.452593 0.644896 0.738402 O\n0.547461 0.355075 0.261604 O\n0.952557 0.855045 0.238353 O\n0.200252 0.193433 0.127359 O\n0.299766 0.693471 0.372574 O\n0.700266 0.306535 0.627387 O\n0.799805 0.806522 0.872584 O\n0.175666 0.355413 0.567061 O\n0.324379 0.855445 0.932913 O\n0.675621 0.144529 0.067041 O\n0.824381 0.644555 0.432904 O\n",
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{
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"structure_string": "Na2 Ti12 O25\n1.0\n3.756085 0.000000 0.000000\n0.000000 9.384603 0.000000\n0.000000 3.981978 14.087151\nNa Ti O\n2 12 25\ndirect\n0.500000 0.294467 0.958198 Na\n0.500000 0.705533 0.041802 Na\n0.500000 0.361018 0.592698 Ti\n0.500000 0.638982 0.407302 Ti\n0.000000 0.990307 0.875862 Ti\n0.000000 0.009693 0.124138 Ti\n0.500000 0.319353 0.353787 Ti\n0.500000 0.680647 0.646213 Ti\n0.500000 0.031861 0.295922 Ti\n0.500000 0.968139 0.704078 Ti\n0.000000 0.394384 0.757485 Ti\n0.000000 0.605616 0.242515 Ti\n0.000000 0.684836 0.823559 Ti\n0.000000 0.315164 0.176441 Ti\n0.000000 0.479581 0.864492 O\n0.000000 0.520419 0.135508 O\n0.000000 0.373291 0.621412 O\n0.000000 0.626709 0.378588 O\n0.500000 0.283275 0.216321 O\n0.500000 0.716725 0.783679 O\n0.500000 0.158276 0.636154 O\n0.500000 0.841724 0.363846 O\n0.000000 0.761147 0.924345 O\n0.000000 0.238853 0.075655 O\n0.500000 0.010671 0.156137 O\n0.500000 0.989329 0.843863 O\n0.500000 0.431841 0.721360 O\n0.500000 0.568159 0.278640 O\n0.500000 0.393108 0.461036 O\n0.500000 0.606892 0.538964 O\n0.000000 0.928725 0.742407 O\n0.000000 0.071275 0.257593 O\n0.500000 0.122315 0.395300 O\n0.500000 0.877685 0.604700 O\n0.000000 0.206687 0.826117 O\n0.000000 0.793313 0.173883 O\n0.000000 0.642435 0.682893 O\n0.000000 0.357565 0.317107 O\n0.000000 0.000000 0.000000 O\n",
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"formula_full": "Na2 Ti12 O25",
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},
{
"id": "mp-1178422",
"created_at": "2022-09-04T14:42:18.449418Z",
"structure_string": "Cs6 Ga2 O6\n1.0\n6.217127 3.932485 0.000000\n-6.217127 3.932485 0.000000\n0.000000 2.036799 7.068906\nCs Ga O\n6 2 6\ndirect\n0.625558 0.625558 0.664460 Cs\n0.797248 0.202752 0.500000 Cs\n0.202752 0.797248 0.500000 Cs\n0.746672 0.253328 0.000000 Cs\n0.253328 0.746672 0.000000 Cs\n0.374442 0.374442 0.335540 Cs\n0.840642 0.840642 0.148407 Ga\n0.159358 0.159358 0.851593 Ga\n0.905771 0.905771 0.869643 O\n0.599582 0.847744 0.262497 O\n0.847744 0.599582 0.262497 O\n0.152256 0.400418 0.737503 O\n0.400418 0.152256 0.737503 O\n0.094229 0.094229 0.130357 O\n",
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],
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"density": 4.962012958262096,
"density_atomic": 0.04050317045629111,
"volume": 345.651953718242,
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"formula_full": "Cs6 Ga2 O6",
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]
}