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{
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{
"id": "mp-561210",
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{
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"elements": [
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"density": 1.469655559945604,
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"formula_full": "S32",
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"spacegroup": 70
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{
"id": "mp-1215945",
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"structure_string": "Y1 Ga3 Cu1\n1.0\n-2.043076 2.043076 5.388041\n2.043076 -2.043076 5.388041\n2.043076 2.043076 -5.388041\nY Ga Cu\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.613406 0.613406 0.000000 Ga\n0.386594 0.386594 0.000000 Ga\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Cu\n",
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"elements": [
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"formula_full": "Y1 Ga3 Cu1",
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},
{
"id": "mp-849459",
"created_at": "2022-09-04T14:47:16.269360Z",
"structure_string": "Li4 Fe2 O4 F2\n1.0\n2.664261 4.364736 -0.015021\n-2.664260 4.364736 0.015049\n-2.068330 0.000015 4.806230\nLi Fe O F\n4 2 4 2\ndirect\n0.257666 0.244494 0.744148 Li\n0.755516 0.742329 0.244152 Li\n0.559156 0.607454 0.777308 Li\n0.392547 0.440844 0.277304 Li\n0.137218 0.066597 0.246146 Fe\n0.933390 0.862788 0.746156 Fe\n0.148764 0.705479 0.499837 O\n0.294529 0.851229 0.999833 O\n0.995567 0.491521 0.004495 O\n0.508475 0.004432 0.504493 O\n0.676457 0.159284 0.978063 F\n0.840713 0.323550 0.478062 F\n",
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"elements": [
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"F"
],
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"density": 3.5955075492357667,
"density_atomic": 0.10761381064616433,
"volume": 111.50985108645732,
"volume_molar": 5.596066828077375,
"formula_full": "Li4 Fe2 O4 F2",
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"formula_anonymous": "ABC2D2",
"energy": -75.63059652,
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{
"id": "mp-686601",
"created_at": "2022-09-04T14:47:16.272878Z",
"structure_string": "Na6 Mg2 Al2 Si14 O36\n1.0\n4.325703 13.641003 0.000000\n-4.325703 13.641003 0.000000\n0.000000 0.344416 5.304222\nNa Mg Al Si O\n6 2 2 14 36\ndirect\n0.034646 0.632826 0.332231 Na\n0.367174 0.965354 0.667769 Na\n0.697100 0.302900 0.000000 Na\n0.295839 0.704161 0.500000 Na\n0.632873 0.031700 0.835671 Na\n0.968300 0.367127 0.164329 Na\n0.237543 0.429986 0.833155 Mg\n0.570014 0.762457 0.166845 Mg\n0.092702 0.907298 0.000000 Al\n0.902308 0.097692 0.500000 Al\n0.143573 0.328687 0.541347 Si\n0.001302 0.194699 0.786636 Si\n0.478772 0.661792 0.874278 Si\n0.338208 0.521228 0.125722 Si\n0.805301 0.998698 0.213364 Si\n0.330277 0.144388 0.050725 Si\n0.427073 0.239143 0.332803 Si\n0.671313 0.856428 0.458653 Si\n0.184654 0.006822 0.288436 Si\n0.664536 0.475349 0.387969 Si\n0.760857 0.572927 0.667197 Si\n0.524651 0.335464 0.612031 Si\n0.993178 0.815346 0.711564 Si\n0.855612 0.669723 0.949275 Si\n0.103097 0.132493 0.521412 O\n0.230066 0.362700 0.500449 O\n0.443279 0.450972 0.858451 O\n0.284651 0.807685 0.864978 O\n0.143095 0.624848 0.685399 O\n0.565121 0.695342 0.828807 O\n0.206685 0.230221 0.811598 O\n0.032881 0.897054 0.697079 O\n0.769779 0.793315 0.188402 O\n0.304658 0.434879 0.171193 O\n0.121744 0.114088 0.024230 O\n0.192315 0.715349 0.135022 O\n0.610074 0.140150 0.191833 O\n0.044741 0.522983 0.984214 O\n0.477017 0.955259 0.015786 O\n0.880395 0.044629 0.193188 O\n0.549028 0.556721 0.141549 O\n0.382024 0.214387 0.058007 O\n0.637300 0.769934 0.499551 O\n0.463498 0.443987 0.354322 O\n0.102946 0.967119 0.302921 O\n0.526951 0.053199 0.473926 O\n0.946801 0.473049 0.526074 O\n0.375152 0.856905 0.314601 O\n0.808069 0.283071 0.361544 O\n0.867507 0.896903 0.478588 O\n0.719224 0.542673 0.391796 O\n0.222011 0.204967 0.310809 O\n0.955371 0.119605 0.806812 O\n0.795033 0.777989 0.689191 O\n0.457327 0.280776 0.608204 O\n0.859850 0.389926 0.808167 O\n0.716929 0.191931 0.638456 O\n0.556013 0.536502 0.645678 O\n0.785613 0.617976 0.941993 O\n0.885912 0.878256 0.975770 O\n",
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"formula_full": "Na6 Mg2 Al2 Si14 O36",
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{
"id": "mp-1039936",
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"structure_string": "Na1 Ce1 Mg30 O32\n1.0\n8.627565 0.000000 0.000000\n0.000000 8.627565 0.000000\n0.000000 0.000000 8.624906\nNa Ce Mg O\n1 1 30 32\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Ce\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.259932 0.259932 0.000000 Mg\n0.740068 0.259932 0.000000 Mg\n0.259932 0.740068 0.000000 Mg\n0.740068 0.740068 0.000000 Mg\n0.251736 0.251736 0.500000 Mg\n0.748264 0.251736 0.500000 Mg\n0.251736 0.748264 0.500000 Mg\n0.748264 0.748264 0.500000 Mg\n0.258891 0.000000 0.257519 Mg\n0.741109 0.000000 0.257519 Mg\n0.252592 0.500000 0.249438 Mg\n0.747408 0.500000 0.249438 Mg\n0.258891 0.000000 0.742481 Mg\n0.741109 0.000000 0.742481 Mg\n0.252592 0.500000 0.750562 Mg\n0.747408 0.500000 0.750562 Mg\n0.000000 0.258891 0.257519 Mg\n0.500000 0.252592 0.249438 Mg\n0.000000 0.741109 0.257519 Mg\n0.500000 0.747408 0.249438 Mg\n0.000000 0.258891 0.742481 Mg\n0.500000 0.252592 0.750562 Mg\n0.000000 0.741109 0.742481 Mg\n0.500000 0.747408 0.750562 Mg\n0.000000 0.000000 0.265299 O\n0.500000 0.000000 0.254649 O\n0.000000 0.500000 0.254649 O\n0.500000 0.500000 0.263296 O\n0.000000 0.000000 0.734701 O\n0.500000 0.000000 0.745351 O\n0.000000 0.500000 0.745351 O\n0.500000 0.500000 0.736704 O\n0.248791 0.248791 0.249234 O\n0.751209 0.248791 0.249234 O\n0.248791 0.751209 0.249234 O\n0.751209 0.751209 0.249234 O\n0.248791 0.248791 0.750766 O\n0.751209 0.248791 0.750766 O\n0.248791 0.751209 0.750766 O\n0.751209 0.751209 0.750766 O\n0.263237 0.000000 0.000000 O\n0.736763 0.000000 0.000000 O\n0.238861 0.500000 0.000000 O\n0.761139 0.500000 0.000000 O\n0.251449 0.000000 0.500000 O\n0.748551 0.000000 0.500000 O\n0.247371 0.500000 0.500000 O\n0.752629 0.500000 0.500000 O\n0.000000 0.263237 0.000000 O\n0.500000 0.238861 0.000000 O\n0.000000 0.736763 0.000000 O\n0.500000 0.761139 0.000000 O\n0.000000 0.251449 0.500000 O\n0.500000 0.247371 0.500000 O\n0.000000 0.748551 0.500000 O\n0.500000 0.752629 0.500000 O\n",
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{
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"structure_string": "Ir1 Br6 O2\n1.0\n0.000000 4.797246 4.797246\n4.797246 0.000000 4.797246\n4.797246 4.797246 0.000000\nIr Br O\n1 6 2\ndirect\n0.000000 0.000000 0.000000 Ir\n0.746448 0.746448 0.253552 Br\n0.253552 0.746448 0.253552 Br\n0.746448 0.253552 0.253552 Br\n0.253552 0.253552 0.746448 Br\n0.746448 0.253552 0.746448 Br\n0.253552 0.746448 0.746448 Br\n0.750000 0.750000 0.750000 O\n0.250000 0.250000 0.250000 O\n",
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{
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{
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"structure_string": "Li2 Mn6 P12 O40\n1.0\n5.156490 -6.900006 0.000000\n5.156490 6.900006 0.000000\n0.000000 0.000000 12.315182\nLi Mn P O\n2 6 12 40\ndirect\n0.104662 0.104662 0.000000 Li\n0.604662 0.604662 0.500000 Li\n0.380109 0.380109 0.000000 Mn\n0.770477 0.323647 0.786884 Mn\n0.323647 0.770477 0.213116 Mn\n0.823647 0.270477 0.286884 Mn\n0.270477 0.823647 0.713116 Mn\n0.880109 0.880109 0.500000 Mn\n0.137801 0.407836 0.696375 P\n0.407836 0.137801 0.303625 P\n0.220684 0.356364 0.218244 P\n0.356364 0.220684 0.781756 P\n0.757979 0.373794 0.053540 P\n0.373794 0.757979 0.946460 P\n0.873794 0.257979 0.553540 P\n0.257979 0.873794 0.446460 P\n0.907836 0.637801 0.196375 P\n0.637801 0.907836 0.803625 P\n0.856364 0.720684 0.718244 P\n0.720684 0.856364 0.281756 P\n0.014160 0.327315 0.779867 O\n0.327315 0.014160 0.220133 O\n0.347961 0.064034 0.724784 O\n0.064034 0.347961 0.275216 O\n0.058719 0.370739 0.576911 O\n0.370739 0.058719 0.423089 O\n0.258120 0.204926 0.889383 O\n0.204926 0.258120 0.110617 O\n0.318931 0.278461 0.305792 O\n0.278461 0.318931 0.694208 O\n0.085568 0.720095 0.201250 O\n0.220095 0.585568 0.701250 O\n0.720095 0.085568 0.798750 O\n0.585568 0.220095 0.298750 O\n0.326838 0.527209 0.192069 O\n0.527209 0.326838 0.807932 O\n0.027209 0.826838 0.692069 O\n0.826838 0.027209 0.307931 O\n0.372228 0.583264 0.929484 O\n0.083264 0.872228 0.429484 O\n0.872228 0.083264 0.570516 O\n0.583264 0.372228 0.070516 O\n0.311558 0.757543 0.368319 O\n0.757543 0.311558 0.631681 O\n0.257543 0.811558 0.868319 O\n0.811558 0.257543 0.131681 O\n0.306310 0.835323 0.558958 O\n0.806310 0.335323 0.941042 O\n0.835323 0.306310 0.441042 O\n0.335323 0.806310 0.058958 O\n0.827315 0.514160 0.279867 O\n0.514160 0.827315 0.720133 O\n0.847961 0.564034 0.775216 O\n0.564034 0.847961 0.224784 O\n0.558719 0.870739 0.923089 O\n0.870739 0.558719 0.076911 O\n0.704926 0.758120 0.389383 O\n0.758120 0.704926 0.610617 O\n0.778461 0.818931 0.805792 O\n0.818931 0.778461 0.194208 O\n",
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"formula_reduced": "LiMn3(P3O10)2",
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"spacegroup": 41
},
{
"id": "mp-1094106",
"created_at": "2022-09-04T14:47:16.286120Z",
"structure_string": "Na8 Zn8 S12\n1.0\n7.457378 0.000000 0.000000\n0.000000 7.457378 0.000000\n0.000000 0.000000 11.273260\nNa Zn S\n8 8 12\ndirect\n0.965234 0.244659 0.396599 Na\n0.034766 0.755341 0.896599 Na\n0.744659 0.534766 0.646599 Na\n0.255341 0.465234 0.146599 Na\n0.755341 0.034766 0.103401 Na\n0.244659 0.965234 0.603401 Na\n0.534766 0.744659 0.353401 Na\n0.465234 0.255341 0.853401 Na\n0.237218 0.951789 0.134948 Zn\n0.762782 0.048211 0.634948 Zn\n0.451789 0.262782 0.384948 Zn\n0.548211 0.737218 0.884948 Zn\n0.048211 0.762782 0.365052 Zn\n0.951789 0.237218 0.865052 Zn\n0.262782 0.451789 0.615052 Zn\n0.737218 0.548211 0.115052 Zn\n0.518148 0.240053 0.588873 S\n0.481852 0.759947 0.088873 S\n0.740053 0.981852 0.838873 S\n0.259947 0.018148 0.338873 S\n0.759947 0.481852 0.911127 S\n0.240053 0.518148 0.411127 S\n0.981852 0.740053 0.161127 S\n0.018148 0.259947 0.661127 S\n0.678533 0.321467 0.250000 S\n0.321467 0.678533 0.750000 S\n0.821467 0.821467 0.500000 S\n0.178533 0.178533 0.000000 S\n",
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"elements": [
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"formula_full": "Na8 Zn8 S12",
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"spacegroup": 96
},
{
"id": "mp-1336819",
"created_at": "2022-09-04T14:47:16.334797Z",
"structure_string": "Na12 Zr8 Si8 P4 O48\n1.0\n-9.245642 0.000000 0.000000\n4.585176 8.165762 0.000000\n-0.007655 -5.156293 -15.135063\nNa Zr Si P O\n12 8 8 4 48\ndirect\n0.150380 0.956664 0.977404 Na\n0.202355 0.897089 0.665625 Na\n0.686863 0.935696 0.813642 Na\n0.788737 0.538166 0.684400 Na\n0.310766 0.668713 0.558566 Na\n0.263256 0.402835 0.874677 Na\n0.697813 0.339019 0.446534 Na\n0.212440 0.456344 0.317997 Na\n0.748866 0.276843 0.236921 Na\n0.304623 0.061440 0.191371 Na\n0.806092 0.174840 0.051894 Na\n0.730450 0.836353 0.376409 Na\n0.784797 0.635911 0.934065 Zr\n0.460922 0.107334 0.826178 Zr\n0.283013 0.139614 0.433311 Zr\n0.961943 0.615896 0.318828 Zr\n0.027224 0.378999 0.673553 Zr\n0.728809 0.873409 0.575085 Zr\n0.524889 0.874423 0.172828 Zr\n0.227486 0.374614 0.072575 Zr\n0.018698 0.978155 0.768636 Si\n0.588055 0.124027 0.627217 Si\n0.521565 0.770201 0.978476 Si\n0.978103 0.725562 0.519520 Si\n0.520530 0.474373 0.267462 Si\n0.085894 0.622678 0.126039 Si\n0.015760 0.273727 0.477044 Si\n0.483747 0.227974 0.024797 Si\n0.909618 0.373739 0.872938 P\n0.486887 0.523810 0.733927 P\n0.413803 0.878911 0.373114 P\n0.979998 0.026786 0.232868 P\n0.493255 0.354824 0.753253 O\n0.423767 0.136141 0.940655 O\n0.932774 0.868053 0.856876 O\n0.737948 0.217467 0.863380 O\n0.209315 0.998842 0.781947 O\n0.915118 0.890336 0.681705 O\n0.479639 0.179378 0.534813 O\n0.495190 0.065309 0.712106 O\n0.467259 0.886552 0.890063 O\n0.140936 0.908968 0.504257 O\n0.814892 0.741125 0.530043 O\n0.882114 0.519122 0.879566 O\n0.610890 0.964814 0.620888 O\n0.969373 0.849631 0.250567 O\n0.682886 0.761886 0.962105 O\n0.364442 0.582379 0.992259 O\n0.044754 0.625385 0.613530 O\n0.921505 0.637350 0.434606 O\n0.999620 0.430675 0.792421 O\n0.432691 0.362888 0.355398 O\n0.021681 0.320965 0.956865 O\n0.238310 0.730145 0.354986 O\n0.705329 0.477756 0.284045 O\n0.405978 0.388205 0.181944 O\n0.586509 0.611861 0.813347 O\n0.303381 0.502292 0.718985 O\n0.772310 0.287592 0.636904 O\n0.979269 0.689596 0.038061 O\n0.561160 0.628368 0.647481 O\n0.000595 0.554207 0.215007 O\n0.075237 0.369270 0.559794 O\n0.952593 0.382607 0.386477 O\n0.639846 0.410056 0.003384 O\n0.309735 0.225303 0.035832 O\n0.023372 0.161826 0.751502 O\n0.391609 0.027738 0.379707 O\n0.107354 0.467763 0.113532 O\n0.174567 0.261883 0.459407 O\n0.854385 0.090564 0.494514 O\n0.552112 0.124798 0.117545 O\n0.512939 0.940182 0.294959 O\n0.514015 0.816337 0.458627 O\n0.089555 0.108746 0.313050 O\n0.801438 0.015591 0.222152 O\n0.271556 0.784599 0.141979 O\n0.053489 0.126005 0.146407 O\n0.576586 0.857176 0.064737 O\n0.535644 0.662400 0.255332 O\n",
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],
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"volume_molar": 8.601593992255626,
"formula_full": "Na12 Zr8 Si8 P4 O48",
"formula_reduced": "Na3Zr2Si2PO12",
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},
{
"id": "mp-1206319",
"created_at": "2022-09-04T14:47:15.131155Z",
"structure_string": "Rb2 Co2 Br6\n1.0\n3.746232 -6.488665 0.000000\n3.746232 6.488665 0.000000\n0.000000 0.000000 6.218327\nRb Co Br\n2 2 6\ndirect\n0.333333 0.666667 0.750000 Rb\n0.666667 0.333333 0.250000 Rb\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.160095 0.320191 0.250000 Br\n0.839905 0.679809 0.750000 Br\n0.679809 0.839905 0.250000 Br\n0.320191 0.160095 0.750000 Br\n0.160095 0.839905 0.250000 Br\n0.839905 0.160095 0.750000 Br\n",
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],
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"volume": 302.3107383691191,
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"formula_full": "Rb2 Co2 Br6",
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"updated_at": "2021-11-28T01:38:02.289000Z",
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}
]
}