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{
"id": "mp-1204104",
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"structure_string": "Si4 Ag4 H64 C28 S12 O12 F12\n1.0\n0.000000 -8.563719 0.000000\n-14.150947 -4.281860 0.000000\n-4.418647 -4.281860 -15.185035\nSi Ag H C S O F\n4 4 64 28 12 12 12\ndirect\n0.286002 0.970514 0.706553 Si\n0.963070 0.529486 0.793447 Si\n0.713998 0.029486 0.293447 Si\n0.036930 0.470514 0.206553 Si\n0.043718 0.250000 0.750000 Ag\n0.956282 0.750000 0.250000 Ag\n0.404014 0.250000 0.750000 Ag\n0.595986 0.750000 0.250000 Ag\n0.330882 0.946870 0.857825 H\n0.135576 0.553130 0.642175 H\n0.669118 0.053130 0.142175 H\n0.864424 0.446870 0.357825 H\n0.247864 0.136113 0.928330 H\n0.312308 0.363887 0.571670 H\n0.752136 0.863887 0.071670 H\n0.687692 0.636113 0.428330 H\n0.032155 0.139096 0.975259 H\n0.146510 0.360904 0.524741 H\n0.967845 0.860904 0.024741 H\n0.853490 0.639096 0.475259 H\n0.179835 0.022860 0.990081 H\n0.192775 0.477140 0.509919 H\n0.820165 0.977140 0.009919 H\n0.807225 0.522860 0.490081 H\n0.627006 0.930972 0.869239 H\n0.427218 0.569028 0.630761 H\n0.372994 0.069028 0.130761 H\n0.572782 0.430972 0.369239 H\n0.700186 0.040854 0.844477 H\n0.585517 0.459146 0.655523 H\n0.299814 0.959146 0.155523 H\n0.414483 0.540854 0.344477 H\n0.512572 0.026171 0.922001 H\n0.460745 0.473829 0.577999 H\n0.487428 0.973829 0.077999 H\n0.539255 0.526171 0.422001 H\n0.304608 0.046593 0.546809 H\n0.898010 0.453407 0.953191 H\n0.695392 0.953407 0.453191 H\n0.101990 0.546593 0.046809 H\n0.201456 0.136249 0.603800 H\n0.941505 0.363751 0.896200 H\n0.798544 0.863751 0.396200 H\n0.058495 0.636249 0.103800 H\n0.422864 0.096278 0.588505 H\n0.107647 0.403722 0.911495 H\n0.577136 0.903722 0.411495 H\n0.892353 0.596278 0.088505 H\n0.582136 0.876965 0.698107 H\n0.157208 0.623035 0.801893 H\n0.417864 0.123035 0.301893 H\n0.842792 0.376965 0.198107 H\n0.444108 0.796882 0.756988 H\n0.997978 0.703118 0.743012 H\n0.555892 0.203118 0.243012 H\n0.002022 0.296882 0.256988 H\n0.471815 0.841719 0.640266 H\n0.953800 0.658281 0.859734 H\n0.528185 0.158281 0.359734 H\n0.046200 0.341719 0.140266 H\n0.076666 0.906224 0.678497 H\n0.661388 0.593776 0.821503 H\n0.923334 0.093776 0.321503 H\n0.338612 0.406224 0.178497 H\n0.066795 0.877055 0.793874 H\n0.737724 0.622945 0.706126 H\n0.933205 0.122945 0.206126 H\n0.262276 0.377055 0.293874 H\n0.977336 0.998424 0.733365 H\n0.709125 0.501576 0.766635 H\n0.022664 0.001576 0.266635 H\n0.290875 0.498424 0.233365 H\n0.301876 0.013679 0.803413 C\n0.118967 0.486321 0.696587 C\n0.698124 0.986321 0.196587 C\n0.881033 0.513679 0.303413 C\n0.147866 0.096861 0.945428 C\n0.190155 0.403139 0.554572 C\n0.852134 0.903139 0.054572 C\n0.809845 0.596861 0.445428 C\n0.589596 0.010421 0.861542 C\n0.461559 0.489579 0.638458 C\n0.410404 0.989579 0.138458 C\n0.538441 0.510421 0.361542 C\n0.839063 0.170484 0.506005 C\n0.515552 0.329516 0.993995 C\n0.160937 0.829516 0.493995 C\n0.484448 0.670484 0.006005 C\n0.306121 0.072545 0.602139 C\n0.980805 0.427455 0.897861 C\n0.693879 0.927455 0.397861 C\n0.019195 0.572545 0.102139 C\n0.462824 0.861307 0.700760 C\n0.024890 0.638693 0.799240 C\n0.537176 0.138693 0.299240 C\n0.975110 0.361307 0.200760 C\n0.082106 0.934892 0.731354 C\n0.748351 0.565108 0.768646 C\n0.917894 0.065108 0.268646 C\n0.251649 0.434892 0.231354 C\n0.105245 0.083372 0.848101 S\n0.036717 0.416628 0.651899 S\n0.894755 0.916628 0.151899 S\n0.963283 0.583372 0.348101 S\n0.482543 0.068497 0.768917 S\n0.319957 0.431503 0.731083 S\n0.517457 0.931503 0.231083 S\n0.680043 0.568497 0.268917 S\n0.788496 0.256535 0.576212 S\n0.621243 0.243465 0.923788 S\n0.211504 0.743465 0.423788 S\n0.378757 0.756535 0.076212 S\n0.606677 0.277115 0.596762 O\n0.480554 0.222885 0.903238 O\n0.393323 0.722885 0.403238 O\n0.519446 0.777115 0.096762 O\n0.869925 0.199013 0.651700 O\n0.720638 0.300987 0.848300 O\n0.130075 0.800987 0.348300 O\n0.279362 0.699013 0.151700 O\n0.858609 0.339555 0.517669 O\n0.715833 0.160445 0.982331 O\n0.141391 0.660445 0.482331 O\n0.284167 0.839555 0.017669 O\n0.764127 0.213748 0.434008 F\n0.411883 0.286252 0.065992 F\n0.235873 0.786252 0.565992 F\n0.588117 0.713748 0.934008 F\n0.786154 0.086102 0.550835 F\n0.423090 0.413898 0.949165 F\n0.213846 0.913898 0.449165 F\n0.576910 0.586102 0.050835 F\n0.005013 0.146005 0.476372 F\n0.627390 0.353995 0.023628 F\n0.994987 0.853995 0.523628 F\n0.372610 0.646005 0.976372 F\n",
"nsites": 136,
"nelements": 7,
"elements": [
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"Ag",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "Ag-C-F-H-O-S-Si",
"density": 1.578587286203843,
"density_atomic": 0.07390523432276286,
"volume": 1840.1944225770746,
"volume_molar": 8.148463116563283,
"formula_full": "Si4 Ag4 H64 C28 S12 O12 F12",
"formula_reduced": "SiAgH16C7S3(OF)3",
"formula_anonymous": "ABC3D3E3F7G16",
"energy": -717.06395608,
"energy_per_atom": -5.272529088823529,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -703.27595608,
"band_gap": 3.2777000000000003,
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"total_magnetization": 0.1893858,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.599000Z",
"spacegroup": 15
},
{
"id": "mp-1198643",
"created_at": "2022-09-04T14:46:38.264274Z",
"structure_string": "Zn4 H48 C12 Se4 S12 N24 O16\n1.0\n7.985730 0.000000 0.000000\n0.000000 11.453378 0.000000\n0.000000 0.000000 15.984837\nZn H C Se S N O\n4 48 12 4 12 24 16\ndirect\n0.661095 0.937380 0.921226 Zn\n0.338905 0.062620 0.421226 Zn\n0.661095 0.562620 0.421226 Zn\n0.338905 0.437380 0.921226 Zn\n0.306048 0.149669 0.721452 H\n0.693952 0.850331 0.221452 H\n0.306048 0.350331 0.221452 H\n0.693952 0.649669 0.721452 H\n0.163706 0.034801 0.708983 H\n0.836294 0.965199 0.208983 H\n0.163706 0.465199 0.208983 H\n0.836294 0.534801 0.708983 H\n0.203056 0.857700 0.778260 H\n0.796944 0.142300 0.278260 H\n0.203056 0.642300 0.278260 H\n0.796944 0.357700 0.778260 H\n0.351211 0.853944 0.860975 H\n0.648789 0.146056 0.360975 H\n0.351211 0.646056 0.360975 H\n0.648789 0.353944 0.860975 H\n0.920801 0.087226 0.856732 H\n0.079199 0.912774 0.356732 H\n0.920801 0.412774 0.356732 H\n0.079199 0.587226 0.856732 H\n0.024808 0.218661 0.876262 H\n0.975192 0.781339 0.376262 H\n0.024808 0.281339 0.376262 H\n0.975192 0.718661 0.876262 H\n0.977174 0.215349 0.095793 H\n0.022826 0.784651 0.595793 H\n0.977174 0.284651 0.595793 H\n0.022826 0.715349 0.095793 H\n0.061406 0.288779 0.009691 H\n0.938594 0.711221 0.509691 H\n0.061406 0.211221 0.509691 H\n0.938594 0.788779 0.009691 H\n0.281403 0.880544 0.183884 H\n0.718597 0.119456 0.683884 H\n0.281403 0.619456 0.683884 H\n0.718597 0.380544 0.183884 H\n0.398230 0.755142 0.155637 H\n0.601770 0.244858 0.655637 H\n0.398230 0.744858 0.655637 H\n0.601770 0.255142 0.155637 H\n0.400750 0.035276 0.002271 H\n0.599250 0.964724 0.502271 H\n0.400750 0.464724 0.502271 H\n0.599250 0.535276 0.002271 H\n0.314814 0.048647 0.101727 H\n0.685186 0.951353 0.601727 H\n0.314814 0.451353 0.601727 H\n0.685186 0.548647 0.101727 H\n0.349132 0.005357 0.794757 C\n0.650868 0.994643 0.294757 C\n0.349132 0.494643 0.294757 C\n0.650868 0.505357 0.794757 C\n0.932756 0.138223 0.980892 C\n0.067244 0.861777 0.480892 C\n0.932756 0.361777 0.480892 C\n0.067244 0.638223 0.980892 C\n0.398981 0.884624 0.069296 C\n0.601019 0.115376 0.569296 C\n0.398981 0.615376 0.569296 C\n0.601019 0.384624 0.069296 C\n0.851311 0.873533 0.747351 Se\n0.148689 0.126467 0.247351 Se\n0.851311 0.626467 0.247351 Se\n0.148689 0.373533 0.747351 Se\n0.503258 0.077181 0.851347 S\n0.496742 0.922819 0.351347 S\n0.503258 0.422819 0.351347 S\n0.496742 0.577181 0.851347 S\n0.827475 0.021578 0.025182 S\n0.172525 0.978422 0.525182 S\n0.827475 0.478422 0.525182 S\n0.172525 0.521578 0.025182 S\n0.509576 0.799505 0.998376 S\n0.490424 0.200495 0.498376 S\n0.509576 0.700495 0.498376 S\n0.490424 0.299505 0.998376 S\n0.273390 0.065124 0.733868 N\n0.726610 0.934876 0.233868 N\n0.273390 0.434876 0.233868 N\n0.726610 0.565124 0.733868 N\n0.301776 0.895949 0.810547 N\n0.698224 0.104051 0.310547 N\n0.301776 0.604051 0.310547 N\n0.698224 0.395949 0.810547 N\n0.954075 0.150418 0.898737 N\n0.045925 0.849582 0.398737 N\n0.954075 0.349582 0.398737 N\n0.045925 0.650418 0.898737 N\n0.995168 0.219702 0.032422 N\n0.004832 0.780298 0.532422 N\n0.995168 0.280298 0.532422 N\n0.004832 0.719702 0.032422 N\n0.351946 0.834800 0.140975 N\n0.648054 0.165200 0.640975 N\n0.351946 0.665200 0.640975 N\n0.648054 0.334800 0.140975 N\n0.354111 0.994900 0.053960 N\n0.645889 0.005100 0.553960 N\n0.354111 0.505100 0.553960 N\n0.645889 0.494900 0.053960 N\n0.820075 0.841008 0.851185 O\n0.179925 0.158992 0.351185 O\n0.820075 0.658992 0.351185 O\n0.179925 0.341008 0.851185 O\n0.024682 0.800995 0.719627 O\n0.975318 0.199005 0.219627 O\n0.024682 0.699005 0.219627 O\n0.975318 0.300995 0.719627 O\n0.881896 0.017370 0.739085 O\n0.118104 0.982630 0.239085 O\n0.881896 0.482630 0.239085 O\n0.118104 0.517370 0.739085 O\n0.687086 0.828813 0.691671 O\n0.312914 0.171187 0.191671 O\n0.687086 0.671187 0.191671 O\n0.312914 0.328813 0.691671 O\n",
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"elements": [
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],
"chemical_system": "C-H-N-O-S-Se-Zn",
"density": 1.9841059995861605,
"density_atomic": 0.08207763183855173,
"volume": 1462.030486406361,
"volume_molar": 7.337127820458644,
"formula_full": "Zn4 H48 C12 Se4 S12 N24 O16",
"formula_reduced": "ZnH12C3SeS3(N3O2)2",
"formula_anonymous": "ABC3D3E4F6G12",
"energy": -694.70576109,
"energy_per_atom": -5.78921467575,
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"energy_uncorrected": -669.01376109,
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"updated_at": "2021-11-28T01:37:40.405000Z",
"spacegroup": 29
},
{
"id": "mp-720895",
"created_at": "2022-09-04T14:47:28.353254Z",
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H\n0.671727 0.993789 0.953727 H\n0.754758 0.940878 0.530261 H\n0.745242 0.559122 0.030261 H\n0.245242 0.440878 0.469739 H\n0.254758 0.059122 0.969739 H\n0.245242 0.059122 0.469739 H\n0.254758 0.440878 0.969739 H\n0.754758 0.559122 0.530261 H\n0.745242 0.940878 0.030261 H\n0.341152 0.874231 0.689063 H\n0.158848 0.625769 0.189063 H\n0.658848 0.374231 0.310937 H\n0.841152 0.125769 0.810937 H\n0.658848 0.125769 0.310937 H\n0.841152 0.374231 0.810937 H\n0.341152 0.625769 0.689063 H\n0.158848 0.874231 0.189063 H\n0.517205 0.827494 0.700592 H\n0.982795 0.672506 0.200592 H\n0.482795 0.327494 0.299408 H\n0.017205 0.172506 0.799408 H\n0.482795 0.172506 0.299408 H\n0.017205 0.327494 0.799408 H\n0.517205 0.672506 0.700592 H\n0.982795 0.827494 0.200592 H\n0.333529 0.007179 0.654654 H\n0.166471 0.492821 0.154654 H\n0.666471 0.507179 0.345346 H\n0.833529 0.992821 0.845346 H\n0.666471 0.992821 0.345346 H\n0.833529 0.507179 0.845346 H\n0.333529 0.492821 0.654654 H\n0.166471 0.007179 0.154654 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"structure_string": "Mn2 P2 H30 C6 N2 Cl6 O6\n1.0\n-6.452063 0.000000 1.087508\n0.014649 0.000000 -8.745529\n0.000000 -11.090606 0.000000\nMn P H C N Cl O\n2 2 30 6 2 6 6\ndirect\n0.006832 0.866439 0.998582 Mn\n0.993168 0.133561 0.498582 Mn\n0.269614 0.246482 0.000728 P\n0.730386 0.753518 0.500728 P\n0.023103 0.471254 0.124322 H\n0.976897 0.528746 0.624322 H\n0.120503 0.457636 0.265285 H\n0.879497 0.542364 0.765285 H\n0.998199 0.299147 0.199972 H\n0.001801 0.700853 0.699972 H\n0.635911 0.880499 0.861741 H\n0.364089 0.119501 0.361741 H\n0.803551 0.001888 0.798569 H\n0.196449 0.998112 0.298569 H\n0.609423 0.855678 0.125419 H\n0.390577 0.144322 0.625419 H\n0.770328 0.987223 0.185014 H\n0.229673 0.012777 0.685014 H\n0.218959 0.298008 0.791745 H\n0.781041 0.701992 0.291745 H\n0.376278 0.458451 0.868585 H\n0.623722 0.541549 0.368585 H\n0.101139 0.422964 0.888658 H\n0.898861 0.577036 0.388658 H\n0.545735 0.117226 0.063739 H\n0.454265 0.882774 0.563739 H\n0.636151 0.296759 0.985198 H\n0.363849 0.703241 0.485198 H\n0.524594 0.126114 0.903581 H\n0.475406 0.873886 0.403581 H\n0.381868 0.323507 0.202700 H\n0.618132 0.676493 0.702700 H\n0.392596 0.489142 0.106346 H\n0.607404 0.510858 0.606346 H\n0.300212 0.377160 0.132057 C\n0.699788 0.622840 0.632057 C\n0.238190 0.368002 0.874337 C\n0.761810 0.631998 0.374337 C\n0.518841 0.190922 0.987609 C\n0.481159 0.809078 0.487609 C\n0.097782 0.403260 0.182217 N\n0.902218 0.596740 0.682217 N\n0.252009 0.811843 0.165457 Cl\n0.747991 0.188157 0.665457 Cl\n0.834467 0.577277 0.982706 Cl\n0.165533 0.422723 0.482706 Cl\n0.258823 0.838976 0.819650 Cl\n0.741177 0.161024 0.319650 Cl\n0.089529 0.116007 0.020718 O\n0.910471 0.883993 0.520718 O\n0.785714 0.905667 0.847170 O\n0.214286 0.094333 0.347170 O\n0.758750 0.896523 0.130407 O\n0.241250 0.103477 0.630407 O\n",
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],
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"formula_full": "Mn2 P2 H30 C6 N2 Cl6 O6",
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"updated_at": "2021-11-28T01:35:08.940000Z",
"spacegroup": 4
},
{
"id": "mp-705526",
"created_at": "2022-09-04T14:44:27.487882Z",
"structure_string": "H64 Au4 C24 S8 N16 Cl4 O16\n1.0\n6.551219 0.000000 0.000000\n0.000000 14.179132 0.000000\n0.000000 0.000000 16.851315\nH Au C S N Cl O\n64 4 24 8 16 4 16\ndirect\n0.065699 0.677125 0.858793 H\n0.565699 0.822875 0.641207 H\n0.934301 0.177125 0.641207 H\n0.434301 0.322875 0.858793 H\n0.934301 0.322875 0.141207 H\n0.434301 0.177125 0.358793 H\n0.065699 0.822875 0.358793 H\n0.565699 0.677125 0.141207 H\n0.985000 0.919416 0.842820 H\n0.485000 0.580584 0.657180 H\n0.015000 0.419416 0.657180 H\n0.515000 0.080584 0.842820 H\n0.015000 0.080584 0.157180 H\n0.515000 0.419416 0.342820 H\n0.985000 0.580584 0.342820 H\n0.485000 0.919416 0.157180 H\n0.906025 0.562707 0.928598 H\n0.406025 0.937293 0.571402 H\n0.093975 0.062707 0.571402 H\n0.593975 0.437293 0.928598 H\n0.093975 0.437293 0.071402 H\n0.593975 0.062707 0.428598 H\n0.906025 0.937293 0.428598 H\n0.406025 0.562707 0.071402 H\n0.848933 0.647997 0.003132 H\n0.348933 0.852003 0.496868 H\n0.151067 0.147997 0.496868 H\n0.651067 0.352003 0.003132 H\n0.151067 0.352003 0.996868 H\n0.651067 0.147997 0.503132 H\n0.848933 0.852003 0.503132 H\n0.348933 0.647997 0.996868 H\n0.675794 0.628992 0.922168 H\n0.175794 0.871008 0.577832 H\n0.324206 0.128992 0.577832 H\n0.824206 0.371008 0.922168 H\n0.324206 0.371008 0.077832 H\n0.824206 0.128992 0.422168 H\n0.675794 0.871008 0.422168 H\n0.175794 0.628992 0.077832 H\n0.256541 0.878310 0.764332 H\n0.756541 0.621690 0.735668 H\n0.743459 0.378310 0.735668 H\n0.243459 0.121690 0.764332 H\n0.743459 0.121690 0.235668 H\n0.243459 0.378310 0.264332 H\n0.256541 0.621690 0.264332 H\n0.756541 0.878310 0.235668 H\n0.313560 0.786384 0.832222 H\n0.813560 0.713616 0.667778 H\n0.686440 0.286384 0.667778 H\n0.186440 0.213616 0.832222 H\n0.686440 0.213616 0.167778 H\n0.186440 0.286384 0.332222 H\n0.313560 0.713616 0.332222 H\n0.813560 0.786384 0.167778 H\n0.141890 0.765925 0.750807 H\n0.641890 0.734075 0.749193 H\n0.858110 0.265925 0.749193 H\n0.358110 0.234075 0.750807 H\n0.858110 0.234075 0.249193 H\n0.358110 0.265925 0.250807 H\n0.141890 0.734075 0.250807 H\n0.641890 0.765925 0.249193 H\n0.750000 0.000000 0.949146 Au\n0.250000 0.500000 0.550854 Au\n0.250000 0.000000 0.050854 Au\n0.750000 0.500000 0.449146 Au\n0.907443 0.794091 0.890683 C\n0.407443 0.705909 0.609317 C\n0.092557 0.294091 0.609317 C\n0.592557 0.205909 0.890683 C\n0.092557 0.205909 0.109317 C\n0.592557 0.294091 0.390683 C\n0.907443 0.705909 0.390683 C\n0.407443 0.794091 0.109317 C\n0.837359 0.631966 0.939484 C\n0.337359 0.868034 0.560516 C\n0.162641 0.131966 0.560516 C\n0.662641 0.368034 0.939484 C\n0.162641 0.368034 0.060516 C\n0.662641 0.131966 0.439484 C\n0.837359 0.868034 0.439484 C\n0.337359 0.631966 0.060516 C\n0.192041 0.817601 0.795558 C\n0.692041 0.682399 0.704442 C\n0.807959 0.317601 0.704442 C\n0.307959 0.182399 0.795558 C\n0.807959 0.182399 0.204442 C\n0.307959 0.317601 0.295558 C\n0.192041 0.682399 0.295558 C\n0.692041 0.817601 0.204442 C\n0.707216 0.837593 0.947598 S\n0.207216 0.662407 0.552402 S\n0.292784 0.337593 0.552402 S\n0.792784 0.162407 0.947598 S\n0.292784 0.162407 0.052402 S\n0.792784 0.337593 0.447598 S\n0.707216 0.662407 0.447598 S\n0.207216 0.837593 0.052402 S\n0.946157 0.701471 0.891938 N\n0.446157 0.798529 0.608062 N\n0.053843 0.201471 0.608062 N\n0.553843 0.298529 0.891938 N\n0.053843 0.298529 0.108062 N\n0.553843 0.201471 0.391938 N\n0.946157 0.798529 0.391938 N\n0.446157 0.701471 0.108062 N\n0.022571 0.849725 0.844401 N\n0.522571 0.650275 0.655599 N\n0.977429 0.349725 0.655599 N\n0.477429 0.150275 0.844401 N\n0.977429 0.150275 0.155599 N\n0.477429 0.349725 0.344401 N\n0.022571 0.650275 0.344401 N\n0.522571 0.849725 0.155599 N\n0.250000 0.500000 0.805147 Cl\n0.750000 0.000000 0.694853 Cl\n0.750000 0.500000 0.194853 Cl\n0.250000 0.000000 0.305147 Cl\n0.182619 0.421505 0.855374 O\n0.682619 0.078495 0.644626 O\n0.817381 0.921505 0.644626 O\n0.317381 0.578495 0.855374 O\n0.817381 0.578495 0.144626 O\n0.317381 0.921505 0.355374 O\n0.182619 0.078495 0.355374 O\n0.682619 0.421505 0.144626 O\n0.080488 0.531932 0.755580 O\n0.580488 0.968068 0.744420 O\n0.919512 0.031932 0.744420 O\n0.419512 0.468068 0.755580 O\n0.919512 0.468068 0.244420 O\n0.419512 0.031932 0.255580 O\n0.080488 0.968068 0.255580 O\n0.580488 0.531932 0.244420 O\n",
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],
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"density": 2.141869182195723,
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"volume_molar": 6.93134561022711,
"formula_full": "H64 Au4 C24 S8 N16 Cl4 O16",
"formula_reduced": "H16AuC6S2N4ClO4",
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"updated_at": "2021-11-28T01:36:34.315000Z",
"spacegroup": 60
}
]
}