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{
"id": "mp-581488",
"created_at": "2022-09-04T14:46:21.500027Z",
"structure_string": "Sb2 Te14 S2 Xe2 Cl2 O18 F72\n1.0\n10.051537 0.000000 0.000000\n0.409690 10.281752 0.000000\n2.266870 0.087860 18.960315\nSb Te S Xe Cl O F\n2 14 2 2 2 18 72\ndirect\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.091731 0.111085 0.801333 Te\n0.908269 0.888915 0.198667 Te\n0.543294 0.323761 0.833294 Te\n0.814070 0.335496 0.028722 Te\n0.708702 0.306996 0.550015 Te\n0.205601 0.205886 0.517439 Te\n0.456706 0.676239 0.166706 Te\n0.024452 0.600976 0.680267 Te\n0.653854 0.785493 0.920286 Te\n0.346146 0.214507 0.079714 Te\n0.975548 0.399024 0.319733 Te\n0.291298 0.693004 0.449985 Te\n0.185930 0.664504 0.971278 Te\n0.794399 0.794114 0.482561 Te\n0.499049 0.116983 0.297917 S\n0.500951 0.883017 0.702083 S\n0.176910 0.971228 0.288769 Xe\n0.823090 0.028772 0.711231 Xe\n0.542770 0.299938 0.307648 Cl\n0.457230 0.700062 0.692352 Cl\n0.624349 0.648084 0.986082 O\n0.932762 0.666435 0.458764 O\n0.944623 0.563911 0.598094 O\n0.635721 0.403729 0.050556 O\n0.364279 0.596271 0.949444 O\n0.416171 0.569457 0.093552 O\n0.375651 0.351916 0.013918 O\n0.443344 0.938112 0.766796 O\n0.816061 0.431264 0.499683 O\n0.556656 0.061888 0.233204 O\n0.028608 0.846756 0.271225 O\n0.356178 0.108903 0.322302 O\n0.183939 0.568736 0.500317 O\n0.971392 0.153244 0.728775 O\n0.583829 0.430543 0.906448 O\n0.067238 0.333565 0.541236 O\n0.643822 0.891097 0.677698 O\n0.055377 0.436089 0.401906 O\n0.946764 0.458173 0.727971 F\n0.183617 0.501896 0.655114 F\n0.577522 0.705776 0.846897 F\n0.578089 0.457336 0.766652 F\n0.421911 0.542664 0.233348 F\n0.264370 0.122158 0.013966 F\n0.694083 0.691734 0.549748 F\n0.725333 0.269139 0.817136 F\n0.788498 0.320150 0.633925 F\n0.225000 0.185167 0.738617 F\n0.578365 0.434233 0.582824 F\n0.422478 0.294224 0.153103 F\n0.092906 0.644798 0.763444 F\n0.171050 0.832791 0.477745 F\n0.305917 0.308266 0.450252 F\n0.661550 0.926480 0.501706 F\n0.598513 0.182604 0.597277 F\n0.696260 0.736741 0.412286 F\n0.507492 0.177890 0.890827 F\n0.870501 0.704618 0.711021 F\n0.053236 0.541827 0.272029 F\n0.421635 0.565767 0.417176 F\n0.105753 0.749613 0.639223 F\n0.881568 0.864242 0.554813 F\n0.401487 0.817396 0.402723 F\n0.572229 0.055089 0.359227 F\n0.894247 0.250387 0.360777 F\n0.877391 0.458832 0.086724 F\n0.735630 0.877842 0.986034 F\n0.954459 0.036022 0.861264 F\n0.828950 0.167209 0.522255 F\n0.885120 0.907678 0.417669 F\n0.237186 0.794207 0.030008 F\n0.122609 0.541168 0.913276 F\n0.134756 0.947287 0.760202 F\n0.510604 0.127775 0.051162 F\n0.212390 0.077851 0.866156 F\n0.518931 0.217643 0.756198 F\n0.619716 0.283248 0.470609 F\n0.045541 0.963978 0.138736 F\n0.762814 0.205793 0.969992 F\n0.211502 0.679850 0.366075 F\n0.489396 0.872225 0.948838 F\n0.129499 0.295382 0.288979 F\n0.816383 0.498104 0.344886 F\n0.820948 0.712895 0.883070 F\n0.907094 0.355202 0.236556 F\n0.215408 0.776265 0.893312 F\n0.787610 0.922149 0.133844 F\n0.303740 0.263259 0.587714 F\n0.784592 0.223735 0.106688 F\n0.640297 0.630345 0.159296 F\n0.179052 0.287105 0.116930 F\n0.953119 0.725846 0.159215 F\n0.854298 0.443608 0.950163 F\n0.380284 0.716752 0.529391 F\n0.689786 0.924977 0.856645 F\n0.310214 0.075023 0.143355 F\n0.114880 0.092322 0.582331 F\n0.865244 0.052713 0.239798 F\n0.427771 0.944911 0.640773 F\n0.274667 0.730861 0.182864 F\n0.046881 0.274154 0.840785 F\n0.118432 0.135758 0.445187 F\n0.481069 0.782357 0.243802 F\n0.988731 0.262951 0.011922 F\n0.492508 0.822110 0.109173 F\n0.011269 0.737049 0.988078 F\n0.359703 0.369655 0.840704 F\n0.775000 0.814833 0.261383 F\n0.338450 0.073520 0.498294 F\n0.145702 0.556392 0.049837 F\n",
"nsites": 112,
"nelements": 7,
"elements": [
"Sb",
"Te",
"S",
"Xe",
"Cl",
"O",
"F"
],
"chemical_system": "Cl-F-O-S-Sb-Te-Xe",
"density": 3.460410330678206,
"density_atomic": 0.057157453861435066,
"volume": 1959.4994604118986,
"volume_molar": 10.536054972986161,
"formula_full": "Sb2 Te14 S2 Xe2 Cl2 O18 F72",
"formula_reduced": "SbTe7SXeCl(OF4)9",
"formula_anonymous": "ABCDE7F9G36",
"energy": -524.2075819500001,
"energy_per_atom": -4.680424838839286,
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"energy_uncorrected": -478.57758195,
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"updated_at": "2021-11-28T01:37:31.977000Z",
"spacegroup": 2
},
{
"id": "mp-1199092",
"created_at": "2022-09-04T14:42:54.580590Z",
"structure_string": "Zn4 P4 H20 C4 N4 Cl4 O12\n1.0\n4.573262 0.000000 -1.458265\n-4.546423 0.000000 -6.859903\n0.000000 16.096454 0.000000\nZn P H C N Cl O\n4 4 20 4 4 4 12\ndirect\n0.579522 0.172190 0.179085 Zn\n0.920478 0.327810 0.679085 Zn\n0.420478 0.827810 0.820915 Zn\n0.079522 0.672190 0.320915 Zn\n0.959688 0.914469 0.166594 P\n0.540312 0.585531 0.666593 P\n0.040312 0.085531 0.833407 P\n0.459688 0.414469 0.333406 P\n0.527338 0.584239 0.137654 H\n0.972662 0.915761 0.637654 H\n0.472662 0.415761 0.862346 H\n0.027338 0.084239 0.362346 H\n0.336313 0.725080 0.149349 H\n0.163687 0.774920 0.649349 H\n0.663687 0.274920 0.850651 H\n0.836313 0.225080 0.350651 H\n0.341984 0.630797 0.057499 H\n0.158016 0.869203 0.557499 H\n0.658016 0.369203 0.942501 H\n0.841984 0.130797 0.442501 H\n0.850664 0.758790 0.036226 H\n0.649336 0.741210 0.536226 H\n0.149336 0.241210 0.963774 H\n0.350664 0.258790 0.463774 H\n0.654021 0.912217 0.045781 H\n0.845979 0.587783 0.545781 H\n0.345979 0.087783 0.954219 H\n0.154021 0.412217 0.454219 H\n0.728115 0.816411 0.079677 C\n0.771885 0.683589 0.579677 C\n0.271885 0.183589 0.920323 C\n0.228115 0.316411 0.420323 C\n0.468605 0.681376 0.108214 N\n0.031395 0.818624 0.608214 N\n0.531395 0.318624 0.891786 N\n0.968605 0.181376 0.391786 N\n0.797323 0.370273 0.084930 Cl\n0.702677 0.129727 0.584930 Cl\n0.202677 0.629727 0.915070 Cl\n0.297323 0.870273 0.415070 Cl\n0.233584 0.024280 0.124388 O\n0.266416 0.475720 0.624388 O\n0.766416 0.975720 0.875612 O\n0.733584 0.524280 0.375612 O\n0.519645 0.262629 0.287731 O\n0.980355 0.237371 0.787731 O\n0.480355 0.737371 0.712269 O\n0.019645 0.762629 0.212269 O\n0.794899 0.010932 0.220806 O\n0.705101 0.489068 0.720806 O\n0.205101 0.989068 0.779194 O\n0.294899 0.510932 0.279194 O\n",
"nsites": 52,
"nelements": 7,
"elements": [
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"P",
"H",
"C",
"N",
"Cl",
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],
"chemical_system": "C-Cl-H-N-O-P-Zn",
"density": 2.289972834868063,
"density_atomic": 0.08500929441377962,
"volume": 611.6978191454208,
"volume_molar": 7.084096864382206,
"formula_full": "Zn4 P4 H20 C4 N4 Cl4 O12",
"formula_reduced": "ZnPH5CNClO3",
"formula_anonymous": "ABCDEF3G5",
"energy": -295.25598393,
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"energy_uncorrected": -283.11198393,
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"updated_at": "2021-11-28T01:36:02.621000Z",
"spacegroup": 14
},
{
"id": "mp-1205251",
"created_at": "2022-09-04T14:42:41.550036Z",
"structure_string": "Si4 B2 H36 C62 S2 O6 F46\n1.0\n10.637004 0.000000 0.000000\n3.114692 13.361414 0.000000\n2.055425 5.416383 14.375628\nSi B H C S O F\n4 2 36 62 2 6 46\ndirect\n0.234815 0.295118 0.985440 Si\n0.765185 0.704882 0.014560 Si\n0.019301 0.256224 0.340770 Si\n0.980699 0.743776 0.659230 Si\n0.771720 0.225897 0.741154 B\n0.228280 0.774103 0.258846 B\n0.374002 0.430631 0.927574 H\n0.625998 0.569369 0.072426 H\n0.261240 0.448280 0.845560 H\n0.738760 0.551720 0.154440 H\n0.208810 0.491308 0.942265 H\n0.791190 0.508692 0.057735 H\n0.331796 0.105124 0.016972 H\n0.668204 0.894876 0.983028 H\n0.345352 0.184491 0.896522 H\n0.654648 0.815509 0.103478 H\n0.451627 0.186714 0.974564 H\n0.548373 0.813286 0.025436 H\n0.999219 0.353178 0.009583 H\n0.000781 0.646822 0.990417 H\n0.035387 0.291455 0.924583 H\n0.964613 0.708545 0.075417 H\n0.045015 0.210228 0.044364 H\n0.954985 0.789772 0.955636 H\n0.166211 0.132081 0.463407 H\n0.833789 0.867919 0.536593 H\n0.002033 0.117963 0.492119 H\n0.997967 0.882037 0.507881 H\n0.094838 0.062474 0.411146 H\n0.905162 0.937526 0.588854 H\n0.994292 0.451778 0.300888 H\n0.005708 0.548222 0.699112 H\n0.914270 0.389453 0.408843 H\n0.085730 0.610547 0.591157 H\n0.084185 0.379094 0.402831 H\n0.915815 0.620906 0.597169 H\n0.905426 0.179480 0.259328 H\n0.094574 0.820520 0.740672 H\n0.797995 0.250471 0.323465 H\n0.202005 0.749529 0.676535 H\n0.867313 0.322971 0.213967 H\n0.132687 0.677029 0.786033 H\n0.931926 0.211418 0.721768 C\n0.068074 0.788582 0.278232 C\n0.016816 0.132133 0.695133 C\n0.983184 0.867867 0.304867 C\n0.151036 0.124412 0.682809 C\n0.848964 0.875588 0.317191 C\n0.207928 0.196568 0.700381 C\n0.792072 0.803432 0.299619 C\n0.128459 0.275012 0.730202 C\n0.871541 0.724988 0.269798 C\n0.995458 0.280352 0.739749 C\n0.004542 0.719648 0.260251 C\n0.758695 0.196081 0.856423 C\n0.241305 0.803919 0.143577 C\n0.811340 0.092639 0.914776 C\n0.188660 0.907361 0.085224 C\n0.818238 0.060535 0.010791 C\n0.181762 0.939465 0.989209 C\n0.772362 0.134856 0.054715 C\n0.227638 0.865144 0.945285 C\n0.719414 0.238957 0.000487 C\n0.280586 0.761043 0.999513 C\n0.713743 0.266967 0.904412 C\n0.286257 0.733033 0.095588 C\n0.707184 0.147494 0.706609 C\n0.292816 0.852506 0.293391 C\n0.627358 0.076024 0.760020 C\n0.372642 0.923976 0.239980 C\n0.574879 0.013154 0.726414 C\n0.425121 0.986846 0.273586 C\n0.597490 0.022100 0.633531 C\n0.402510 0.977900 0.366469 C\n0.672267 0.095135 0.575969 C\n0.327733 0.904865 0.424031 C\n0.724128 0.154471 0.613419 C\n0.275872 0.845529 0.386581 C\n0.694797 0.348566 0.680453 C\n0.305203 0.651434 0.319547 C\n0.747282 0.425025 0.605074 C\n0.252718 0.574975 0.394926 C\n0.676837 0.524569 0.553007 C\n0.323163 0.475431 0.446993 C\n0.545586 0.552289 0.574426 C\n0.454414 0.447711 0.425574 C\n0.487435 0.478719 0.647875 C\n0.512565 0.521281 0.352125 C\n0.561791 0.380339 0.697539 C\n0.438209 0.619661 0.302461 C\n0.358733 0.356728 0.204038 C\n0.641267 0.643272 0.795962 C\n0.273283 0.429391 0.919752 C\n0.726717 0.570609 0.080248 C\n0.352130 0.181788 0.967554 C\n0.647870 0.818212 0.032446 C\n0.062077 0.286759 0.992259 C\n0.937923 0.713241 0.007741 C\n0.077469 0.130199 0.435563 C\n0.922531 0.869801 0.564437 C\n0.003080 0.380938 0.364816 C\n0.996920 0.619062 0.635184 C\n0.886079 0.252013 0.277240 C\n0.113921 0.747987 0.722760 C\n0.207774 0.333176 0.170066 S\n0.792226 0.666824 0.829934 S\n0.262216 0.271329 0.106873 O\n0.737784 0.728671 0.893127 O\n0.161539 0.254719 0.258520 O\n0.838461 0.745281 0.741480 O\n0.121421 0.432851 0.130929 O\n0.878579 0.567149 0.869071 O\n0.416499 0.416411 0.126333 F\n0.583501 0.583589 0.873667 F\n0.437771 0.263610 0.244111 F\n0.562229 0.736390 0.755889 F\n0.322282 0.409177 0.263820 F\n0.677718 0.590823 0.736180 F\n0.972989 0.054260 0.679277 F\n0.027011 0.945740 0.320723 F\n0.226469 0.046781 0.654603 F\n0.773531 0.953219 0.345397 F\n0.337159 0.190211 0.689951 F\n0.662841 0.809789 0.310049 F\n0.181474 0.345220 0.749926 F\n0.818526 0.654780 0.250074 F\n0.925230 0.360714 0.768446 F\n0.074770 0.639286 0.231554 F\n0.861193 0.014814 0.877736 F\n0.138807 0.985186 0.122264 F\n0.870146 0.958204 0.061740 F\n0.129854 0.041796 0.938260 F\n0.780784 0.107055 0.147249 F\n0.219216 0.892945 0.852751 F\n0.675217 0.313414 0.041426 F\n0.324783 0.686586 0.958574 F\n0.661792 0.371793 0.859221 F\n0.338208 0.628207 0.140779 F\n0.593348 0.063241 0.851109 F\n0.406652 0.936759 0.148891 F\n0.499491 0.944965 0.783427 F\n0.500509 0.055035 0.216573 F\n0.547661 0.962116 0.599765 F\n0.452339 0.037884 0.400235 F\n0.695052 0.106623 0.484813 F\n0.304948 0.893377 0.515187 F\n0.798400 0.222506 0.552436 F\n0.201600 0.777494 0.447564 F\n0.874381 0.407297 0.576060 F\n0.125619 0.592703 0.423940 F\n0.735877 0.594697 0.481797 F\n0.264123 0.405303 0.518203 F\n0.476003 0.648296 0.525339 F\n0.523997 0.351704 0.474661 F\n0.359376 0.504584 0.670111 F\n0.640624 0.495416 0.329889 F\n0.497123 0.312953 0.767826 F\n0.502877 0.687047 0.232174 F\n",
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"elements": [
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"formula_full": "Si4 B2 H36 C62 S2 O6 F46",
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"energy": -981.71361592,
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},
{
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"created_at": "2022-09-04T14:39:31.114176Z",
"structure_string": "Cu2 H18 C2 S2 N8 Cl6 O2\n1.0\n8.941072 0.000000 0.000000\n-3.678555 8.939317 0.000000\n-0.281745 -1.302017 7.386558\nCu H C S N Cl O\n2 18 2 2 8 6 2\ndirect\n0.885401 0.775371 0.908183 Cu\n0.114599 0.224629 0.091817 Cu\n0.966205 0.750717 0.362816 H\n0.033795 0.249283 0.637184 H\n0.679704 0.717547 0.529920 H\n0.320296 0.282453 0.470080 H\n0.728718 0.938969 0.493495 H\n0.271282 0.061031 0.506505 H\n0.366678 0.799309 0.495087 H\n0.633322 0.200691 0.504913 H\n0.253092 0.434251 0.917799 H\n0.746908 0.565749 0.082201 H\n0.383948 0.857086 0.092948 H\n0.616052 0.142914 0.907052 H\n0.468540 0.626047 0.754786 H\n0.531460 0.373953 0.245214 H\n0.335391 0.773367 0.405077 H\n0.664609 0.226633 0.594923 H\n0.121060 0.699310 0.402804 H\n0.878940 0.300690 0.597196 H\n0.154653 0.742152 0.794355 C\n0.845347 0.257848 0.205645 C\n0.087920 0.652989 0.039136 S\n0.912080 0.347011 0.960864 S\n0.815686 0.893538 0.726083 N\n0.184314 0.106462 0.273917 N\n0.738957 0.846402 0.579745 N\n0.261043 0.153598 0.420255 N\n0.199269 0.665669 0.931588 N\n0.800731 0.334331 0.068412 N\n0.129605 0.817009 0.675140 N\n0.870395 0.182991 0.324860 N\n0.504947 0.024853 0.800232 Cl\n0.495053 0.975147 0.199768 Cl\n0.728929 0.738810 0.068504 Cl\n0.271071 0.261190 0.931496 Cl\n0.511544 0.486522 0.708699 Cl\n0.488456 0.513478 0.291301 Cl\n0.017990 0.671589 0.320805 O\n0.982010 0.328411 0.679195 O\n",
"nsites": 40,
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"elements": [
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],
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"formula_full": "Cu2 H18 C2 S2 N8 Cl6 O2",
"formula_reduced": "CuH9CSN4Cl3O",
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"nsites": 244,
"nelements": 7,
"elements": [
"Er",
"H",
"C",
"S",
"N",
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"F"
],
"chemical_system": "C-Er-F-H-N-O-S",
"density": 2.2096016829181484,
"density_atomic": 0.07394041518145782,
"volume": 3299.954421424298,
"volume_molar": 8.144586076803884,
"formula_full": "Er4 H40 C24 S24 N12 O68 F72",
"formula_reduced": "ErH10C6S6N3O17F18",
"formula_anonymous": "AB3C6D6E10F17G18",
"energy": -1435.4051167900002,
"energy_per_atom": -5.882807855696722,
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"energy_uncorrected": -1351.09311679,
"band_gap": 5.6435,
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"is_magnetic": false,
"total_magnetization": 0.0004976,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.291000Z",
"spacegroup": 14
},
{
"id": "mp-738597",
"created_at": "2022-09-04T14:47:56.379607Z",
"structure_string": "H96 Ru4 C28 S12 N4 Cl12 O16\n1.0\n15.117410 0.000000 0.000000\n0.000000 8.318741 0.000000\n0.000000 7.923959 14.848271\nH Ru C S N Cl O\n96 4 28 12 4 12 16\ndirect\n0.452884 0.672846 0.525638 H\n0.047116 0.672846 0.025638 H\n0.547116 0.327154 0.474362 H\n0.952884 0.327154 0.974362 H\n0.422457 0.806866 0.581757 H\n0.077543 0.806866 0.081757 H\n0.577543 0.193134 0.418243 H\n0.922457 0.193134 0.918243 H\n0.359303 0.608740 0.601371 H\n0.140697 0.608740 0.101371 H\n0.640697 0.391260 0.398629 H\n0.859303 0.391260 0.898629 H\n0.451628 0.004351 0.372478 H\n0.048372 0.004351 0.872478 H\n0.548372 0.995649 0.627522 H\n0.951628 0.995649 0.127522 H\n0.358338 0.154862 0.342898 H\n0.141662 0.154862 0.842898 H\n0.641662 0.845138 0.657102 H\n0.858338 0.845138 0.157102 H\n0.419729 0.104104 0.444197 H\n0.080271 0.104104 0.944197 H\n0.580271 0.895896 0.555803 H\n0.919729 0.895896 0.055803 H\n0.120294 0.934874 0.206706 H\n0.379706 0.934874 0.706706 H\n0.879706 0.065126 0.793294 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H\n0.009538 0.578825 0.720513 H\n0.509538 0.421175 0.779487 H\n0.990462 0.421175 0.279487 H\n0.277395 0.728760 0.378345 Ru\n0.222605 0.728760 0.878345 Ru\n0.722605 0.271240 0.621655 Ru\n0.777395 0.271240 0.121655 Ru\n0.437316 0.559134 0.181984 C\n0.062684 0.559134 0.681984 C\n0.562684 0.440866 0.818016 C\n0.937316 0.440866 0.318016 C\n0.398948 0.722189 0.552068 C\n0.101052 0.722189 0.052068 C\n0.601052 0.277811 0.447932 C\n0.898948 0.277811 0.947932 C\n0.396976 0.051996 0.398756 C\n0.103024 0.051996 0.898756 C\n0.603024 0.948004 0.601244 C\n0.896976 0.948004 0.101244 C\n0.079660 0.864857 0.267597 C\n0.420340 0.864857 0.767597 C\n0.920340 0.135143 0.732403 C\n0.579660 0.135143 0.232403 C\n0.145716 0.104070 0.319663 C\n0.354284 0.104070 0.819663 C\n0.854284 0.895930 0.680337 C\n0.645716 0.895930 0.180337 C\n0.137742 0.365649 0.495326 C\n0.362258 0.365649 0.995326 C\n0.862258 0.634351 0.504674 C\n0.637742 0.634351 0.004674 C\n0.313081 0.291134 0.535827 C\n0.186919 0.291134 0.035827 C\n0.686919 0.708866 0.464173 C\n0.813081 0.708866 0.964173 C\n0.324556 0.861121 0.461579 S\n0.175444 0.861121 0.961579 S\n0.675444 0.138879 0.538421 S\n0.824556 0.138879 0.038421 S\n0.141842 0.861135 0.360126 S\n0.358158 0.861135 0.860126 S\n0.858158 0.138865 0.639874 S\n0.641842 0.138865 0.139874 S\n0.236264 0.476014 0.506067 S\n0.263736 0.476014 0.006067 S\n0.763736 0.523986 0.493933 S\n0.736264 0.523986 0.993933 S\n0.385960 0.730476 0.135833 N\n0.114040 0.730476 0.635833 N\n0.614040 0.269524 0.864167 N\n0.885960 0.269524 0.364167 N\n0.235418 0.569896 0.292697 Cl\n0.264582 0.569896 0.792697 Cl\n0.764582 0.430104 0.707303 Cl\n0.735418 0.430104 0.207303 Cl\n0.428657 0.622010 0.380463 Cl\n0.071343 0.622010 0.880463 Cl\n0.571343 0.377990 0.619537 Cl\n0.928657 0.377990 0.119537 Cl\n0.322531 0.982987 0.233643 Cl\n0.177469 0.982987 0.733643 Cl\n0.677469 0.017013 0.766357 Cl\n0.822531 0.017013 0.266357 Cl\n0.439460 0.880374 0.076749 O\n0.060540 0.880374 0.576749 O\n0.560540 0.119626 0.923251 O\n0.939460 0.119626 0.423251 O\n0.255794 0.927772 0.502855 O\n0.244206 0.927772 0.002855 O\n0.744206 0.072228 0.497145 O\n0.755794 0.072228 0.997145 O\n0.079393 0.788401 0.439395 O\n0.420607 0.788401 0.939395 O\n0.920607 0.211599 0.560605 O\n0.579393 0.211599 0.060605 O\n0.223126 0.497499 0.588670 O\n0.276874 0.497499 0.088670 O\n0.776874 0.502501 0.411330 O\n0.723126 0.502501 0.911330 O\n",
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"elements": [
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],
"chemical_system": "C-Cl-H-N-O-Ru-S",
"density": 1.7426096568180711,
"density_atomic": 0.09211228732714885,
"volume": 1867.2861676870477,
"volume_molar": 6.537825663379283,
"formula_full": "H96 Ru4 C28 S12 N4 Cl12 O16",
"formula_reduced": "H24RuC7S3NCl3O4",
"formula_anonymous": "ABC3D3E4F7G24",
"energy": -884.01117489,
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"energy_uncorrected": -864.2071748900001,
"band_gap": 2.7961,
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"is_magnetic": false,
"total_magnetization": 5.87e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.299000Z",
"spacegroup": 14
}
]
}