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{
"id": "mp-1201229",
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{
"id": "mp-1219651",
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"structure_string": "Rb2 Na2 Ca2 Th2 Si16 O40\n1.0\n7.683264 0.000000 0.000000\n0.000000 7.683264 0.000000\n0.000000 0.000000 14.863636\nRb Na Ca Th Si O\n2 2 2 2 16 40\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Rb\n0.500000 0.000000 0.250000 Na\n0.000000 0.500000 0.750000 Na\n0.000000 0.500000 0.250000 Ca\n0.500000 0.000000 0.750000 Ca\n0.000000 0.000000 0.250000 Th\n0.000000 0.000000 0.750000 Th\n0.333070 0.262170 0.390638 Si\n0.666930 0.737830 0.390638 Si\n0.733969 0.334974 0.391089 Si\n0.266031 0.665026 0.391089 Si\n0.665026 0.266031 0.891089 Si\n0.334974 0.733969 0.891089 Si\n0.262170 0.333070 0.890638 Si\n0.737830 0.666930 0.890638 Si\n0.665026 0.733969 0.608911 Si\n0.334974 0.266031 0.608911 Si\n0.262170 0.666930 0.609362 Si\n0.737830 0.333070 0.609362 Si\n0.333070 0.737830 0.109362 Si\n0.666930 0.262170 0.109362 Si\n0.733969 0.665026 0.108911 Si\n0.266031 0.334974 0.108911 Si\n0.254581 0.455893 0.362416 O\n0.745419 0.544107 0.362416 O\n0.541400 0.258678 0.363667 O\n0.458600 0.741322 0.363667 O\n0.741322 0.458600 0.863667 O\n0.258678 0.541400 0.863667 O\n0.455893 0.254581 0.862416 O\n0.544107 0.745419 0.862416 O\n0.741322 0.541400 0.636333 O\n0.258678 0.458600 0.636333 O\n0.455893 0.745419 0.637584 O\n0.544107 0.254581 0.637584 O\n0.254581 0.544107 0.137584 O\n0.745419 0.455893 0.137584 O\n0.541400 0.741322 0.136333 O\n0.458600 0.258678 0.136333 O\n0.311816 0.243421 0.500134 O\n0.688184 0.756579 0.500134 O\n0.756579 0.311816 0.499866 O\n0.243421 0.688184 0.499866 O\n0.688184 0.243421 0.999866 O\n0.311816 0.756579 0.999866 O\n0.243421 0.311816 0.000134 O\n0.756579 0.688184 0.000134 O\n0.237273 0.107146 0.339135 O\n0.762727 0.892854 0.339135 O\n0.892833 0.250647 0.336236 O\n0.107167 0.749353 0.336236 O\n0.749353 0.107167 0.836236 O\n0.250647 0.892833 0.836236 O\n0.107146 0.237273 0.839135 O\n0.892854 0.762727 0.839135 O\n0.749353 0.892833 0.663764 O\n0.250647 0.107167 0.663764 O\n0.107146 0.762727 0.660865 O\n0.892854 0.237273 0.660865 O\n0.237273 0.892854 0.160865 O\n0.762727 0.107146 0.160865 O\n0.892833 0.749353 0.163764 O\n0.107167 0.250647 0.163764 O\n",
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"formula_full": "Rb2 Na2 Ca2 Th2 Si16 O40",
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},
{
"id": "mp-1234647",
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"structure_string": "K2 Mg1 Fe4 P6 O16 F12\n1.0\n7.599413 -0.090488 -2.568882\n-0.785479 7.623044 -1.497864\n-0.143479 -0.102463 10.198355\nK Mg Fe P O F\n2 1 4 6 16 12\ndirect\n0.721839 0.103208 0.769548 K\n0.244270 0.901818 0.218011 K\n0.289946 0.343139 0.131616 Mg\n0.690817 0.316083 0.356477 Fe\n0.336220 0.690526 0.663295 Fe\n0.527533 0.511007 0.982604 Fe\n0.990752 0.994646 0.504899 Fe\n0.645199 0.726792 0.512085 P\n0.301420 0.281166 0.457789 P\n0.305040 0.097197 0.823574 P\n0.693843 0.919499 0.180471 P\n0.089638 0.563321 0.859512 P\n0.929212 0.420670 0.161662 P\n0.682346 0.538197 0.488858 O\n0.268256 0.460755 0.524622 O\n0.805828 0.865169 0.558109 O\n0.178528 0.123080 0.450967 O\n0.599412 0.071579 0.228512 O\n0.383842 0.925409 0.806762 O\n0.441422 0.255908 0.862311 O\n0.562423 0.757719 0.097540 O\n0.863186 0.888294 0.295671 O\n0.120889 0.102729 0.719208 O\n0.900658 0.370042 0.284367 O\n0.149848 0.613460 0.749169 O\n0.802470 0.477514 0.040269 O\n0.214001 0.492875 0.978485 O\n0.326348 0.270626 0.313493 O\n0.532958 0.778866 0.605843 O\n0.854154 0.192373 0.508127 F\n0.148586 0.798750 0.526764 F\n0.530304 0.414265 0.168618 F\n0.512001 0.595570 0.801099 F\n0.772258 0.978787 0.067450 F\n0.259589 0.112967 0.977076 F\n0.912678 0.435641 0.788611 F\n0.111502 0.551798 0.220044 F\n0.493438 0.247394 0.558318 F\n0.515430 0.749122 0.358461 F\n0.015340 0.259895 0.085114 F\n0.017646 0.727144 0.933338 F\n",
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{
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"structure_string": "H32 C12 S4 N4 O12 F12\n1.0\n8.286354 0.000000 0.000000\n0.000000 9.099618 0.000000\n0.000000 0.149430 11.113542\nH C S N O F\n32 12 4 4 12 12\ndirect\n0.400773 0.333340 0.201297 H\n0.900773 0.666660 0.298703 H\n0.599227 0.666660 0.798703 H\n0.099227 0.333340 0.701297 H\n0.488300 0.168736 0.144313 H\n0.988300 0.831264 0.355687 H\n0.511700 0.831264 0.855687 H\n0.011700 0.168736 0.644313 H\n0.295110 0.231355 0.088856 H\n0.795110 0.768645 0.411144 H\n0.704890 0.768645 0.911144 H\n0.204890 0.231355 0.588856 H\n0.055705 0.214121 0.220993 H\n0.555705 0.785879 0.279007 H\n0.136381 0.127973 0.838649 H\n0.444295 0.214121 0.720993 H\n0.078877 0.133884 0.368700 H\n0.578877 0.866116 0.131300 H\n0.921123 0.866116 0.631300 H\n0.421123 0.133884 0.868700 H\n0.158987 0.313284 0.336224 H\n0.658987 0.686716 0.163776 H\n0.841013 0.686716 0.663776 H\n0.341013 0.313284 0.836224 H\n0.267030 0.031212 0.231591 H\n0.767030 0.968788 0.268409 H\n0.732970 0.968788 0.768409 H\n0.232970 0.031212 0.731591 H\n0.363619 0.127973 0.338649 H\n0.863619 0.872027 0.161351 H\n0.636381 0.872027 0.661351 H\n0.944295 0.785879 0.779007 H\n0.865472 0.795682 0.700204 C\n0.722368 0.372741 0.464361 C\n0.222368 0.627259 0.035639 C\n0.277632 0.627259 0.535639 C\n0.777632 0.372741 0.964361 C\n0.134528 0.204318 0.299796 C\n0.634528 0.795682 0.200204 C\n0.365472 0.204318 0.799796 C\n0.374931 0.223453 0.167211 C\n0.874931 0.776547 0.332789 C\n0.625069 0.776547 0.832789 C\n0.125069 0.223453 0.667211 C\n0.655291 0.176292 0.460224 S\n0.155291 0.823708 0.039776 S\n0.344709 0.823708 0.539776 S\n0.844709 0.176292 0.960224 S\n0.209727 0.136979 0.762820 N\n0.290273 0.136979 0.262820 N\n0.709727 0.863021 0.737180 N\n0.790273 0.863021 0.237180 N\n0.799899 0.132768 0.838133 O\n0.019519 0.186929 0.978769 O\n0.980481 0.813071 0.021231 O\n0.519519 0.813071 0.521231 O\n0.480481 0.186929 0.478769 O\n0.299899 0.867232 0.661867 O\n0.746076 0.106220 0.556969 O\n0.700101 0.132768 0.338133 O\n0.753924 0.106220 0.056969 O\n0.253924 0.893780 0.443031 O\n0.246076 0.893780 0.943031 O\n0.200101 0.867232 0.161867 O\n0.643666 0.455379 0.380272 F\n0.143666 0.544621 0.119728 F\n0.356334 0.544621 0.619728 F\n0.856334 0.455379 0.880272 F\n0.694415 0.431887 0.573964 F\n0.194415 0.568113 0.926036 F\n0.305585 0.568113 0.426036 F\n0.805585 0.431887 0.073964 F\n0.616357 0.384300 0.941825 F\n0.383643 0.615700 0.058175 F\n0.116357 0.615700 0.558175 F\n0.883643 0.384300 0.441825 F\n",
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{
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"structure_string": "Ca2 H32 C8 N16 Cl4 O8\n1.0\n13.621809 0.000000 0.000000\n0.000000 9.142596 0.000000\n0.000000 3.668126 8.416073\nCa H C N Cl O\n2 32 8 16 4 8\ndirect\n0.500000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.498446 0.471403 0.480206 H\n0.998446 0.528597 0.019794 H\n0.501554 0.528597 0.519794 H\n0.001554 0.471403 0.980206 H\n0.277611 0.927415 0.497396 H\n0.777611 0.072585 0.002604 H\n0.722389 0.072585 0.502604 H\n0.222389 0.927415 0.997396 H\n0.384233 0.232001 0.624446 H\n0.884233 0.767999 0.875554 H\n0.615767 0.767999 0.375554 H\n0.115767 0.232001 0.124446 H\n0.431260 0.642230 0.040819 H\n0.931260 0.357770 0.459181 H\n0.568740 0.357770 0.959181 H\n0.068740 0.642230 0.540819 H\n0.286945 0.479779 0.140880 H\n0.786945 0.520221 0.359120 H\n0.713055 0.520221 0.859120 H\n0.213055 0.479779 0.640880 H\n0.149280 0.013005 0.752221 H\n0.649280 0.986995 0.747779 H\n0.850720 0.986995 0.247779 H\n0.350720 0.013005 0.252221 H\n0.216893 0.457330 0.989653 H\n0.716893 0.542670 0.510347 H\n0.783107 0.542670 0.010347 H\n0.283107 0.457330 0.489653 H\n0.344443 0.130777 0.065566 H\n0.844443 0.869223 0.434434 H\n0.655557 0.869223 0.934434 H\n0.155557 0.130777 0.565566 H\n0.343979 0.109869 0.497881 C\n0.843979 0.890131 0.002119 C\n0.656021 0.890131 0.502119 C\n0.156021 0.109869 0.997881 C\n0.378542 0.721932 0.952076 C\n0.878542 0.278068 0.547924 C\n0.621458 0.278068 0.047924 C\n0.121458 0.721932 0.452076 C\n0.663546 0.998878 0.548730 N\n0.163546 0.001122 0.951270 N\n0.336454 0.001122 0.451270 N\n0.836454 0.998878 0.048730 N\n0.352251 0.231793 0.521730 N\n0.852251 0.768207 0.978270 N\n0.647749 0.768207 0.478270 N\n0.147749 0.231793 0.021730 N\n0.268805 0.519277 0.022544 N\n0.768805 0.480723 0.477456 N\n0.731195 0.480723 0.977456 N\n0.231195 0.519277 0.522544 N\n0.297204 0.657724 0.914500 N\n0.797204 0.342276 0.585500 N\n0.702796 0.342276 0.085500 N\n0.202796 0.657724 0.414500 N\n0.411605 0.289481 0.828941 Cl\n0.911605 0.710519 0.671059 Cl\n0.588395 0.710519 0.171059 Cl\n0.088395 0.289481 0.328941 Cl\n0.358127 0.020312 0.141366 O\n0.858127 0.979688 0.358634 O\n0.641873 0.979688 0.858634 O\n0.141873 0.020312 0.641366 O\n0.398778 0.867510 0.884473 O\n0.898778 0.132490 0.615527 O\n0.601222 0.132490 0.115527 O\n0.101222 0.867510 0.384473 O\n",
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{
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{
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],
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"formula_full": "K6 W2 C8 N8 O2 F2",
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},
{
"id": "mp-1190989",
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"structure_string": "Cu1 Au2 C4 N4 Cl4 O6\n1.0\n4.703002 -0.198371 0.587536\n-0.281555 9.705393 0.575308\n0.162992 -0.298358 9.430831\nCu Au C N Cl O\n1 2 4 4 4 6\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Au\n0.000000 0.500000 0.000000 Au\n0.215486 0.025502 0.802143 C\n0.784514 0.974498 0.197857 C\n0.146683 0.635059 0.135554 C\n0.853317 0.364941 0.864446 C\n0.338188 0.028501 0.686126 N\n0.661812 0.971499 0.313874 N\n0.213935 0.709636 0.221986 N\n0.786065 0.290364 0.778014 N\n0.709357 0.827286 0.915043 Cl\n0.290643 0.172714 0.084957 Cl\n0.712279 0.396961 0.197304 Cl\n0.287721 0.603039 0.802696 Cl\n0.886747 0.849936 0.570362 O\n0.113253 0.150064 0.429638 O\n0.118871 0.847694 0.491185 O\n0.881129 0.152306 0.508815 O\n0.626385 0.502110 0.475863 O\n0.373615 0.497890 0.524137 O\n",
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"elements": [
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"O"
],
"chemical_system": "Au-C-Cl-Cu-N-O",
"density": 3.0879893518914616,
"density_atomic": 0.048854563118551755,
"volume": 429.8472580553193,
"volume_molar": 12.326669968138935,
"formula_full": "Cu1 Au2 C4 N4 Cl4 O6",
"formula_reduced": "CuAu2C4N4(Cl2O3)2",
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"updated_at": "2021-11-28T01:37:41.952000Z",
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}
]
}