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{
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"elements": [
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"formula_full": "Os20 C60 S4 O60",
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{
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"created_at": "2022-09-04T14:41:00.904723Z",
"structure_string": "K20 Na12 Ta8 Nb24 O80\n1.0\n-0.017127 0.014424 11.524976\n11.559570 -0.021473 -0.016495\n-5.801407 15.791696 -5.734123\nK Na Ta Nb O\n20 12 8 24 80\ndirect\n0.305125 0.061972 0.122897 K\n0.310684 0.563434 0.116231 K\n0.796151 0.062077 0.108942 K\n0.811881 0.561978 0.122688 K\n0.812135 0.570255 0.622852 K\n0.200997 0.934943 0.387867 K\n0.190946 0.928611 0.878082 K\n0.691317 0.443580 0.383059 K\n0.684714 0.424831 0.879355 K\n0.694805 0.938037 0.379706 K\n0.688876 0.920979 0.875221 K\n0.044378 0.296252 0.113260 K\n0.063389 0.797263 0.117364 K\n0.555657 0.312796 0.121304 K\n0.561388 0.808526 0.122557 K\n0.438055 0.193268 0.380920 K\n0.452583 0.699757 0.389660 K\n0.445207 0.704624 0.890088 K\n0.947353 0.692001 0.379786 K\n0.936615 0.692361 0.875713 K\n0.296984 0.076144 0.603979 Na\n0.303974 0.569094 0.602941 Na\n0.801897 0.066193 0.598787 Na\n0.202953 0.441223 0.402809 Na\n0.198232 0.432515 0.896321 Na\n0.050085 0.281062 0.605844 Na\n0.058416 0.793853 0.608627 Na\n0.554154 0.292649 0.604294 Na\n0.556063 0.789499 0.608830 Na\n0.443276 0.210412 0.896562 Na\n0.954621 0.214117 0.404566 Na\n0.944722 0.211961 0.898567 Na\n0.998199 0.997673 0.999692 Ta\n0.998677 0.495877 0.999847 Ta\n0.498314 0.000725 0.999210 Ta\n0.507281 0.004292 0.507128 Ta\n0.498995 0.498694 0.998079 Ta\n0.247240 0.248127 0.999135 Ta\n0.249725 0.747541 0.999426 Ta\n0.750894 0.747634 0.001084 Ta\n0.004321 0.000493 0.501598 Nb\n0.007542 0.503367 0.504828 Nb\n0.506659 0.502139 0.503467 Nb\n0.254164 0.254982 0.503427 Nb\n0.257501 0.752109 0.504947 Nb\n0.744510 0.246436 0.997309 Nb\n0.756870 0.251256 0.501393 Nb\n0.759011 0.751770 0.503997 Nb\n0.098529 0.090563 0.253817 Nb\n0.085578 0.088319 0.747514 Nb\n0.146196 0.582112 0.254358 Nb\n0.141646 0.566144 0.749617 Nb\n0.627613 0.111962 0.251313 Nb\n0.582195 0.082036 0.745578 Nb\n0.615850 0.612298 0.251932 Nb\n0.590859 0.575270 0.746784 Nb\n0.350502 0.405350 0.253222 Nb\n0.345598 0.424629 0.747145 Nb\n0.374623 0.889711 0.254041 Nb\n0.372399 0.928131 0.746445 Nb\n0.870937 0.390500 0.252075 Nb\n0.866611 0.389926 0.747923 Nb\n0.898921 0.928162 0.253401 Nb\n0.875361 0.937445 0.748033 Nb\n0.127117 0.128507 0.503115 O\n0.119001 0.118794 0.994822 O\n0.132426 0.625919 0.501884 O\n0.120975 0.615332 0.987448 O\n0.626892 0.125108 0.501901 O\n0.611315 0.117681 0.988146 O\n0.631305 0.630939 0.505891 O\n0.625769 0.623797 0.999357 O\n0.121743 0.367581 0.994508 O\n0.134061 0.379571 0.508518 O\n0.121517 0.869073 0.994964 O\n0.139382 0.881455 0.514415 O\n0.614927 0.372487 0.995046 O\n0.632477 0.379306 0.510889 O\n0.624439 0.873923 0.999553 O\n0.637588 0.889905 0.519292 O\n0.380366 0.125696 0.503714 O\n0.368111 0.121859 0.991275 O\n0.378861 0.623126 0.501942 O\n0.368557 0.621056 0.992857 O\n0.876375 0.122508 0.492989 O\n0.871569 0.112903 0.988086 O\n0.882382 0.628499 0.502964 O\n0.875105 0.619567 0.996323 O\n0.368206 0.370282 0.994073 O\n0.379092 0.377991 0.507429 O\n0.371687 0.874970 0.998330 O\n0.389995 0.884430 0.515564 O\n0.875196 0.372914 0.998400 O\n0.888168 0.378735 0.513357 O\n0.871061 0.867424 0.991286 O\n0.885096 0.880877 0.507424 O\n0.052542 0.056439 0.123495 O\n0.061068 0.091004 0.636477 O\n0.073711 0.556986 0.125638 O\n0.092689 0.591516 0.643842 O\n0.557733 0.069352 0.121025 O\n0.566145 0.099407 0.638872 O\n0.556805 0.563627 0.122079 O\n0.569043 0.581590 0.637152 O\n0.439211 0.434048 0.373158 O\n0.429244 0.436227 0.864750 O\n0.442248 0.932179 0.379427 O\n0.434296 0.920005 0.858060 O\n0.939795 0.426121 0.375236 O\n0.934081 0.410786 0.867925 O\n0.949866 0.928155 0.369058 O\n0.938124 0.920650 0.856791 O\n0.303222 0.310622 0.124604 O\n0.318382 0.305962 0.636825 O\n0.308861 0.805796 0.121576 O\n0.341404 0.797067 0.642622 O\n0.805291 0.303501 0.122894 O\n0.830600 0.282807 0.633836 O\n0.824469 0.816785 0.126742 O\n0.851107 0.809057 0.645352 O\n0.185935 0.189140 0.373350 O\n0.176309 0.185064 0.864647 O\n0.196666 0.689030 0.372843 O\n0.195341 0.688434 0.860659 O\n0.689303 0.199243 0.373888 O\n0.673486 0.182177 0.859113 O\n0.687024 0.694891 0.377183 O\n0.676527 0.674843 0.866812 O\n0.489792 0.006212 0.248515 O\n0.409192 0.098588 0.746714 O\n0.481124 0.513822 0.249574 O\n0.417141 0.576733 0.737495 O\n0.934893 0.107487 0.264518 O\n0.911882 0.108595 0.748845 O\n0.985650 0.508571 0.246781 O\n0.972764 0.517818 0.747444 O\n0.189336 0.416534 0.265224 O\n0.171433 0.393504 0.749966 O\n0.233145 0.980662 0.249283 O\n0.197222 0.954634 0.735840 O\n0.746404 0.505071 0.249937 O\n0.706079 0.445302 0.738245 O\n0.735625 0.986721 0.247614 O\n0.698072 0.953078 0.734865 O\n",
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"formula_full": "K20 Na12 Ta8 Nb24 O80",
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{
"id": "mp-1076183",
"created_at": "2022-09-04T14:40:58.105939Z",
"structure_string": "Sr28 Ca4 Ti12 Mn20 O80\n1.0\n-0.007598 -0.019368 11.189410\n11.341399 0.006915 -0.007799\n-5.657755 15.966381 -5.617056\nSr Ca Ti Mn O\n28 4 12 20 80\ndirect\n0.305211 0.065004 0.611901 Sr\n0.302242 0.558100 0.612067 Sr\n0.810204 0.062120 0.609653 Sr\n0.809134 0.564991 0.113106 Sr\n0.812870 0.561030 0.610253 Sr\n0.194021 0.435719 0.389091 Sr\n0.195605 0.438172 0.890152 Sr\n0.193552 0.939641 0.386695 Sr\n0.198059 0.939648 0.890566 Sr\n0.698978 0.438753 0.388930 Sr\n0.696899 0.440868 0.889199 Sr\n0.697810 0.936671 0.388468 Sr\n0.693516 0.939392 0.888076 Sr\n0.059691 0.296619 0.112917 Sr\n0.062800 0.300121 0.610699 Sr\n0.058717 0.799966 0.611197 Sr\n0.553826 0.296863 0.111599 Sr\n0.554222 0.298527 0.610846 Sr\n0.560428 0.799205 0.111812 Sr\n0.559291 0.802343 0.610878 Sr\n0.445602 0.199891 0.385101 Sr\n0.438502 0.199647 0.887654 Sr\n0.447473 0.697334 0.386046 Sr\n0.442299 0.699424 0.888422 Sr\n0.948025 0.199469 0.386948 Sr\n0.951817 0.203584 0.891406 Sr\n0.945758 0.697360 0.386576 Sr\n0.948929 0.699045 0.890845 Sr\n0.299018 0.069736 0.111276 Ca\n0.301741 0.561119 0.110553 Ca\n0.802750 0.064173 0.106960 Ca\n0.049727 0.795891 0.109861 Ca\n0.001426 0.999823 0.999303 Ti\n0.006142 0.499957 0.003906 Ti\n0.502272 0.999767 0.002860 Ti\n0.501381 0.000778 0.498831 Ti\n0.500375 0.502289 0.002450 Ti\n0.504970 0.502751 0.504471 Ti\n0.254219 0.752760 0.009242 Ti\n0.253124 0.749890 0.499913 Ti\n0.747973 0.250011 0.997790 Ti\n0.755577 0.248770 0.498980 Ti\n0.752583 0.750830 0.997513 Ti\n0.755470 0.750140 0.499910 Ti\n0.003397 0.999252 0.498645 Mn\n0.002760 0.499346 0.498539 Mn\n0.255170 0.251525 0.003627 Mn\n0.251870 0.248284 0.499279 Mn\n0.105008 0.088869 0.243767 Mn\n0.108521 0.095364 0.750708 Mn\n0.118351 0.595740 0.249978 Mn\n0.112444 0.599348 0.754951 Mn\n0.608951 0.096015 0.247880 Mn\n0.612534 0.097080 0.749325 Mn\n0.610613 0.592871 0.247935 Mn\n0.611926 0.596359 0.750023 Mn\n0.361030 0.402601 0.250960 Mn\n0.366563 0.405495 0.752678 Mn\n0.356569 0.904012 0.247314 Mn\n0.365380 0.904123 0.750116 Mn\n0.857520 0.398282 0.245561 Mn\n0.861912 0.405401 0.749871 Mn\n0.858727 0.906955 0.245077 Mn\n0.862381 0.905258 0.750309 Mn\n0.120587 0.117458 0.493194 O\n0.122247 0.113686 0.996479 O\n0.126627 0.622746 0.492269 O\n0.128413 0.625210 0.993484 O\n0.624993 0.122762 0.490528 O\n0.628425 0.123451 0.991707 O\n0.627004 0.623766 0.491820 O\n0.629699 0.627307 0.993414 O\n0.133227 0.392151 0.015478 O\n0.124914 0.379965 0.503798 O\n0.139196 0.876967 0.015894 O\n0.134693 0.873036 0.505097 O\n0.637269 0.376482 0.009754 O\n0.630224 0.378294 0.504728 O\n0.641342 0.879872 0.011376 O\n0.635321 0.875170 0.506023 O\n0.378878 0.112072 0.488835 O\n0.382730 0.113458 0.995665 O\n0.377378 0.619899 0.490755 O\n0.377531 0.620679 0.992433 O\n0.870683 0.122103 0.490412 O\n0.876226 0.117895 0.996079 O\n0.875904 0.621323 0.492331 O\n0.879090 0.626208 0.997296 O\n0.389143 0.392104 0.013348 O\n0.384292 0.383448 0.502804 O\n0.385342 0.881196 0.012076 O\n0.385763 0.878679 0.507123 O\n0.886862 0.384630 0.012853 O\n0.880003 0.379226 0.505962 O\n0.888901 0.882357 0.015015 O\n0.881430 0.876764 0.504718 O\n0.078544 0.081824 0.130268 O\n0.073873 0.084877 0.638037 O\n0.079795 0.596838 0.128765 O\n0.079897 0.590564 0.642718 O\n0.587235 0.080527 0.125148 O\n0.576230 0.079887 0.623750 O\n0.581801 0.585441 0.125965 O\n0.574440 0.582236 0.624264 O\n0.445204 0.422605 0.367243 O\n0.452071 0.420022 0.878293 O\n0.447776 0.915295 0.370876 O\n0.450814 0.916173 0.877124 O\n0.935000 0.411993 0.357900 O\n0.948205 0.422852 0.877867 O\n0.938824 0.912751 0.356355 O\n0.948808 0.915981 0.877784 O\n0.327222 0.290254 0.140802 O\n0.328468 0.295156 0.633067 O\n0.327709 0.779065 0.126369 O\n0.324897 0.792005 0.624767 O\n0.822922 0.290483 0.128780 O\n0.821521 0.296143 0.624567 O\n0.829222 0.797782 0.132142 O\n0.824912 0.795076 0.625812 O\n0.182692 0.187682 0.358156 O\n0.188020 0.200368 0.864624 O\n0.199624 0.705716 0.373479 O\n0.192890 0.704426 0.872925 O\n0.691407 0.205286 0.371834 O\n0.705026 0.209266 0.877859 O\n0.694825 0.702339 0.371362 O\n0.703380 0.710003 0.877404 O\n0.420857 0.068382 0.239254 O\n0.432480 0.073897 0.751884 O\n0.424161 0.559764 0.239961 O\n0.432344 0.575549 0.751844 O\n0.924752 0.070686 0.239648 O\n0.932874 0.076793 0.751964 O\n0.937605 0.554298 0.247751 O\n0.933772 0.576519 0.751989 O\n0.186760 0.425646 0.250283 O\n0.184403 0.441713 0.753127 O\n0.169415 0.924776 0.240849 O\n0.183947 0.938304 0.752013 O\n0.683454 0.424030 0.247655 O\n0.680711 0.429191 0.750647 O\n0.688938 0.929237 0.249271 O\n0.682072 0.929561 0.751337 O\n",
"nsites": 144,
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"elements": [
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"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.56398840308542,
"density_atomic": 0.07109731081025218,
"volume": 2025.3930614100711,
"volume_molar": 8.470279243151927,
"formula_full": "Sr28 Ca4 Ti12 Mn20 O80",
"formula_reduced": "Sr7CaTi3Mn5O20",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.153000Z",
"spacegroup": 1
},
{
"id": "mp-720300",
"created_at": "2022-09-04T14:45:23.004163Z",
"structure_string": "H64 C16 S16 N32 Cl16\n1.0\n9.038153 0.000000 0.000000\n0.000000 10.658875 0.000000\n0.000000 0.000000 19.818938\nH C S N Cl\n64 16 16 32 16\ndirect\n0.944236 0.793058 0.482096 H\n0.444236 0.706942 0.517904 H\n0.055764 0.293058 0.017904 H\n0.555764 0.206942 0.982096 H\n0.055764 0.206942 0.517904 H\n0.555764 0.293058 0.482096 H\n0.944236 0.706942 0.982096 H\n0.444236 0.793058 0.017904 H\n0.950761 0.863352 0.402153 H\n0.450761 0.636648 0.597847 H\n0.049239 0.363352 0.097847 H\n0.549239 0.136648 0.902153 H\n0.049239 0.136648 0.597847 H\n0.549239 0.363352 0.402153 H\n0.950761 0.636648 0.902153 H\n0.450761 0.863352 0.097847 H\n0.780918 0.855903 0.562769 H\n0.280918 0.644097 0.437231 H\n0.219082 0.355903 0.937231 H\n0.719082 0.144097 0.062769 H\n0.219082 0.144097 0.437231 H\n0.719082 0.355903 0.562769 H\n0.780918 0.644097 0.062769 H\n0.280918 0.855903 0.937231 H\n0.673689 0.996577 0.551137 H\n0.173689 0.503423 0.448863 H\n0.326311 0.496577 0.948863 H\n0.826311 0.003423 0.051137 H\n0.326311 0.003423 0.448863 H\n0.826311 0.496577 0.551137 H\n0.673689 0.503423 0.051137 H\n0.173689 0.996577 0.948863 H\n0.605763 0.822031 0.265516 H\n0.105763 0.677969 0.734484 H\n0.394237 0.322031 0.234484 H\n0.894237 0.177969 0.765516 H\n0.394237 0.177969 0.734484 H\n0.894237 0.322031 0.265516 H\n0.605763 0.677969 0.765516 H\n0.105763 0.822031 0.234484 H\n0.610583 0.879136 0.350036 H\n0.110583 0.620864 0.649964 H\n0.389417 0.379136 0.149964 H\n0.889417 0.120864 0.850036 H\n0.389417 0.120864 0.649964 H\n0.889417 0.379136 0.350036 H\n0.610583 0.620864 0.850036 H\n0.110583 0.879136 0.149964 H\n0.863518 0.039268 0.201410 H\n0.363518 0.460732 0.798590 H\n0.136482 0.539268 0.298590 H\n0.636482 0.960732 0.701410 H\n0.136482 0.960732 0.798590 H\n0.636482 0.539268 0.201410 H\n0.863518 0.460732 0.701410 H\n0.363518 0.039268 0.298590 H\n0.772216 0.893673 0.185472 H\n0.272216 0.606327 0.814528 H\n0.227784 0.393673 0.314528 H\n0.727784 0.106327 0.685472 H\n0.227784 0.106327 0.814528 H\n0.727784 0.393673 0.185472 H\n0.772216 0.606327 0.685472 H\n0.272216 0.893673 0.314528 H\n0.807191 0.941730 0.472591 C\n0.307191 0.558270 0.527409 C\n0.192809 0.441730 0.027409 C\n0.692809 0.058270 0.972591 C\n0.192809 0.058270 0.527409 C\n0.692809 0.441730 0.472591 C\n0.807191 0.558270 0.972591 C\n0.307191 0.941730 0.027409 C\n0.756497 0.958542 0.281735 C\n0.256497 0.541458 0.718265 C\n0.243503 0.458542 0.218265 C\n0.743503 0.041458 0.781735 C\n0.243503 0.041458 0.718265 C\n0.743503 0.458542 0.281735 C\n0.756497 0.541458 0.781735 C\n0.256497 0.958542 0.218265 C\n0.731057 0.065698 0.423235 S\n0.231057 0.434302 0.576765 S\n0.268943 0.565698 0.076765 S\n0.768943 0.934302 0.923235 S\n0.268943 0.934302 0.576765 S\n0.768943 0.565698 0.423235 S\n0.731057 0.434302 0.923235 S\n0.231057 0.065698 0.076765 S\n0.852322 0.063444 0.336893 S\n0.352322 0.436556 0.663107 S\n0.147678 0.563444 0.163107 S\n0.647678 0.936556 0.836893 S\n0.147678 0.936556 0.663107 S\n0.647678 0.563444 0.336893 S\n0.852322 0.436556 0.836893 S\n0.352322 0.063444 0.163107 S\n0.912197 0.866004 0.450921 N\n0.412197 0.633996 0.549079 N\n0.087803 0.366004 0.049079 N\n0.587803 0.133996 0.950921 N\n0.087803 0.133996 0.549079 N\n0.587803 0.366004 0.450921 N\n0.912197 0.633996 0.950921 N\n0.412197 0.866004 0.049079 N\n0.748014 0.930364 0.533364 N\n0.248014 0.569636 0.466636 N\n0.251986 0.430364 0.966636 N\n0.751986 0.069636 0.033364 N\n0.251986 0.069636 0.466636 N\n0.751986 0.430364 0.533364 N\n0.748014 0.569636 0.033364 N\n0.248014 0.930364 0.966636 N\n0.653445 0.880134 0.301990 N\n0.153445 0.619866 0.698010 N\n0.346555 0.380134 0.198010 N\n0.846555 0.119866 0.801990 N\n0.346555 0.119866 0.698010 N\n0.846555 0.380134 0.301990 N\n0.653445 0.619866 0.801990 N\n0.153445 0.880134 0.198010 N\n0.805228 0.961660 0.218899 N\n0.305228 0.538340 0.781101 N\n0.194772 0.461660 0.281101 N\n0.694772 0.038340 0.718899 N\n0.194772 0.038340 0.781101 N\n0.694772 0.461660 0.218899 N\n0.805228 0.538340 0.718899 N\n0.305228 0.961660 0.281101 N\n0.932066 0.678283 0.575089 Cl\n0.432066 0.821717 0.424911 Cl\n0.067934 0.178283 0.924911 Cl\n0.567934 0.321717 0.075089 Cl\n0.067934 0.321717 0.424911 Cl\n0.567934 0.178283 0.575089 Cl\n0.932066 0.821717 0.075089 Cl\n0.432066 0.678283 0.924911 Cl\n0.546650 0.720702 0.178258 Cl\n0.046650 0.779298 0.821742 Cl\n0.453350 0.220702 0.321742 Cl\n0.953350 0.279298 0.678258 Cl\n0.453350 0.279298 0.821742 Cl\n0.953350 0.220702 0.178258 Cl\n0.546650 0.779298 0.678258 Cl\n0.046650 0.720702 0.321742 Cl\n",
"nsites": 144,
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"elements": [
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"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-S",
"density": 1.552601856729811,
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"volume_molar": 7.984722868606467,
"formula_full": "H64 C16 S16 N32 Cl16",
"formula_reduced": "H4CSN2Cl",
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"updated_at": "2021-11-28T01:37:00.687000Z",
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},
{
"id": "mp-1076181",
"created_at": "2022-09-04T14:45:20.391663Z",
"structure_string": "Ba4 Sr28 Mn8 Fe24 O80\n1.0\n0.019883 0.015934 11.273754\n11.457934 -0.009571 0.020497\n-5.751924 16.002973 -5.624938\nBa Sr Mn Fe O\n4 28 8 24 80\ndirect\n0.309045 0.062029 0.116004 Ba\n0.307677 0.561073 0.113529 Ba\n0.808118 0.063052 0.114955 Ba\n0.055778 0.802610 0.113510 Ba\n0.307304 0.060318 0.608925 Sr\n0.306730 0.558849 0.607620 Sr\n0.805684 0.061206 0.608231 Sr\n0.805736 0.561221 0.108676 Sr\n0.807121 0.559153 0.607532 Sr\n0.197660 0.437842 0.391827 Sr\n0.199299 0.439676 0.890640 Sr\n0.197543 0.937597 0.393736 Sr\n0.198802 0.940187 0.890486 Sr\n0.696774 0.437056 0.391162 Sr\n0.697978 0.438141 0.889517 Sr\n0.699142 0.938920 0.391985 Sr\n0.697633 0.939291 0.891601 Sr\n0.055182 0.297499 0.107927 Sr\n0.057308 0.298515 0.608138 Sr\n0.056520 0.798546 0.607927 Sr\n0.554618 0.296938 0.107802 Sr\n0.558363 0.298481 0.609020 Sr\n0.558704 0.795951 0.108139 Sr\n0.556702 0.796290 0.607458 Sr\n0.447313 0.203114 0.393459 Sr\n0.448881 0.200871 0.889815 Sr\n0.448238 0.705889 0.395030 Sr\n0.448347 0.699733 0.890418 Sr\n0.948533 0.206300 0.393485 Sr\n0.946109 0.201973 0.889534 Sr\n0.947547 0.704569 0.392734 Sr\n0.948093 0.699488 0.890230 Sr\n0.111787 0.093610 0.748849 Mn\n0.111128 0.594697 0.748702 Mn\n0.610676 0.594946 0.748683 Mn\n0.361196 0.404696 0.749163 Mn\n0.367537 0.903874 0.254484 Mn\n0.360471 0.901352 0.748800 Mn\n0.861449 0.404306 0.748933 Mn\n0.859262 0.905787 0.748253 Mn\n0.998362 0.996900 0.991199 Fe\n0.003812 0.000376 0.501210 Fe\n0.999592 0.497002 0.995060 Fe\n0.003960 0.500917 0.501051 Fe\n0.499162 0.997029 0.993569 Fe\n0.503656 0.000940 0.499588 Fe\n0.501805 0.497731 0.995730 Fe\n0.503908 0.499407 0.500806 Fe\n0.250316 0.247147 0.994544 Fe\n0.253930 0.251088 0.500898 Fe\n0.250996 0.748442 0.994905 Fe\n0.254087 0.750818 0.501919 Fe\n0.752962 0.251020 0.998461 Fe\n0.754321 0.250842 0.500338 Fe\n0.748933 0.745527 0.993892 Fe\n0.754014 0.750783 0.500243 Fe\n0.114269 0.092967 0.255697 Fe\n0.105776 0.588640 0.251112 Fe\n0.615759 0.092870 0.253361 Fe\n0.610637 0.087546 0.749403 Fe\n0.613428 0.591817 0.252941 Fe\n0.360148 0.410739 0.252885 Fe\n0.858307 0.411967 0.250402 Fe\n0.859672 0.905119 0.253005 Fe\n0.123954 0.122483 0.492812 O\n0.121711 0.123180 0.991501 O\n0.123931 0.622128 0.492437 O\n0.122096 0.620831 0.989594 O\n0.624800 0.123220 0.492729 O\n0.621755 0.123592 0.990118 O\n0.623732 0.622174 0.492393 O\n0.623364 0.621514 0.992443 O\n0.126810 0.373650 0.002472 O\n0.131285 0.377902 0.507249 O\n0.125583 0.875073 0.998972 O\n0.131920 0.877205 0.507483 O\n0.630639 0.377702 0.005729 O\n0.631854 0.377546 0.507035 O\n0.626554 0.874189 0.003477 O\n0.631130 0.878267 0.507346 O\n0.375014 0.121774 0.495112 O\n0.373738 0.120248 0.990939 O\n0.373986 0.620343 0.492424 O\n0.374982 0.621175 0.992609 O\n0.874185 0.120489 0.492758 O\n0.873229 0.121353 0.990297 O\n0.873649 0.620166 0.492510 O\n0.870398 0.617390 0.990253 O\n0.381157 0.375984 0.002954 O\n0.381998 0.380754 0.508256 O\n0.380128 0.875841 0.001870 O\n0.382808 0.881439 0.509509 O\n0.879979 0.378817 0.005328 O\n0.882029 0.380670 0.507531 O\n0.875892 0.876254 0.999962 O\n0.881532 0.880354 0.508013 O\n0.077180 0.096186 0.145417 O\n0.075036 0.084844 0.634926 O\n0.072550 0.584615 0.139839 O\n0.074539 0.584877 0.635088 O\n0.577188 0.098206 0.143475 O\n0.584556 0.095608 0.641114 O\n0.582503 0.595778 0.143479 O\n0.574729 0.584912 0.635067 O\n0.440220 0.401276 0.360286 O\n0.439457 0.415939 0.863529 O\n0.441162 0.912335 0.366937 O\n0.438582 0.914855 0.863215 O\n0.941164 0.404759 0.358519 O\n0.938247 0.414801 0.862897 O\n0.939686 0.902085 0.361922 O\n0.936622 0.916495 0.861907 O\n0.332490 0.308457 0.140766 O\n0.324040 0.301139 0.635702 O\n0.327292 0.813425 0.138242 O\n0.323538 0.798956 0.634656 O\n0.830722 0.306144 0.138668 O\n0.825672 0.301395 0.635197 O\n0.823821 0.796628 0.141121 O\n0.823067 0.801046 0.635010 O\n0.194801 0.209394 0.362958 O\n0.189607 0.198419 0.863163 O\n0.191921 0.704115 0.358805 O\n0.190013 0.697365 0.862484 O\n0.698371 0.207253 0.361518 O\n0.691669 0.204091 0.858343 O\n0.695387 0.706938 0.361218 O\n0.686487 0.697147 0.863041 O\n0.456710 0.054258 0.261605 O\n0.442172 0.057842 0.749040 O\n0.447863 0.561813 0.260657 O\n0.442092 0.560904 0.748646 O\n0.949017 0.054252 0.259847 O\n0.940392 0.058778 0.748779 O\n0.935083 0.564001 0.252282 O\n0.942952 0.561230 0.749003 O\n0.187573 0.439093 0.250945 O\n0.192593 0.437763 0.749356 O\n0.198672 0.947449 0.259317 O\n0.190381 0.934953 0.748968 O\n0.687265 0.438075 0.250427 O\n0.693700 0.440378 0.749264 O\n0.689880 0.939702 0.250670 O\n0.683712 0.933043 0.749428 O\n",
"nsites": 144,
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"elements": [
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"Mn",
"Fe",
"O"
],
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"density": 4.868942442532914,
"density_atomic": 0.0696471155909867,
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"formula_full": "Ba4 Sr28 Mn8 Fe24 O80",
"formula_reduced": "BaSr7Mn2(Fe3O10)2",
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"updated_at": "2021-11-28T01:37:03.704000Z",
"spacegroup": 1
},
{
"id": "mp-1201027",
"created_at": "2022-09-04T14:45:20.171160Z",
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"elements": [
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],
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},
{
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"created_at": "2022-09-04T14:45:14.615263Z",
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"elements": [
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"updated_at": "2021-11-28T01:36:59.193000Z",
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},
{
"id": "mp-23423",
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],
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{
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"created_at": "2022-09-04T14:45:41.997486Z",
"structure_string": "Mn32 As16 H16 O80\n1.0\n13.830990 0.000000 0.000000\n0.000000 10.387185 0.000000\n0.000000 4.208352 12.280619\nMn As H O\n32 16 16 80\ndirect\n0.675420 0.027816 0.110044 Mn\n0.179759 0.041748 0.078495 Mn\n0.824580 0.027816 0.610044 Mn\n0.320241 0.041748 0.578495 Mn\n0.479484 0.193437 0.311605 Mn\n0.993618 0.216789 0.300956 Mn\n0.750526 0.287318 0.197471 Mn\n0.266530 0.299969 0.186555 Mn\n0.020516 0.193437 0.811605 Mn\n0.506382 0.216789 0.800956 Mn\n0.569631 0.526697 0.100640 Mn\n0.749474 0.287318 0.697471 Mn\n0.233470 0.299969 0.686555 Mn\n0.073498 0.548093 0.086537 Mn\n0.573498 0.451907 0.413463 Mn\n0.069631 0.473303 0.399360 Mn\n0.930369 0.526697 0.600640 Mn\n0.426502 0.548093 0.586537 Mn\n0.926502 0.451907 0.913463 Mn\n0.766530 0.700031 0.313445 Mn\n0.250526 0.712682 0.302529 Mn\n0.430369 0.473303 0.899360 Mn\n0.493618 0.783211 0.199044 Mn\n0.979484 0.806563 0.188395 Mn\n0.733470 0.700031 0.813445 Mn\n0.249474 0.712682 0.802529 Mn\n0.006382 0.783211 0.699044 Mn\n0.520516 0.806563 0.688395 Mn\n0.679759 0.958252 0.421505 Mn\n0.175420 0.972184 0.389956 Mn\n0.820241 0.958252 0.921505 Mn\n0.324580 0.972184 0.889956 Mn\n0.422425 0.113858 0.073979 As\n0.928291 0.120519 0.074802 As\n0.077575 0.113858 0.573979 As\n0.571709 0.120519 0.574802 As\n0.822155 0.379963 0.423606 As\n0.324297 0.383456 0.424938 As\n0.824297 0.616544 0.075062 As\n0.322155 0.620037 0.076394 As\n0.677845 0.379963 0.923606 As\n0.175703 0.383456 0.924938 As\n0.675703 0.616544 0.575062 As\n0.177845 0.620037 0.576394 As\n0.428291 0.879481 0.425198 As\n0.922425 0.886142 0.426021 As\n0.071709 0.879481 0.925198 As\n0.577575 0.886142 0.926021 As\n0.787585 0.034045 0.261111 H\n0.581232 0.268262 0.140750 H\n0.712415 0.034045 0.761111 H\n0.158570 0.227867 0.354123 H\n0.918768 0.268262 0.640750 H\n0.341430 0.227867 0.854123 H\n0.962099 0.466663 0.242368 H\n0.462099 0.533337 0.257632 H\n0.537901 0.466663 0.742368 H\n0.037901 0.533337 0.757632 H\n0.658570 0.772133 0.145877 H\n0.081232 0.731738 0.359250 H\n0.841430 0.772133 0.645877 H\n0.287585 0.965955 0.238889 H\n0.418768 0.731738 0.859250 H\n0.212415 0.965955 0.738889 H\n0.836783 0.009741 0.068890 O\n0.331027 0.022194 0.040372 O\n0.517835 0.005085 0.122980 O\n0.028391 0.016355 0.116682 O\n0.721055 0.066938 0.258288 O\n0.384716 0.167302 0.181267 O\n0.663217 0.009741 0.568890 O\n0.168973 0.022194 0.540372 O\n0.982165 0.005085 0.622980 O\n0.471609 0.016355 0.616682 O\n0.704274 0.251887 0.042804 O\n0.903400 0.203745 0.166325 O\n0.206474 0.254554 0.042874 O\n0.156908 0.192258 0.293041 O\n0.778945 0.066938 0.758288 O\n0.584480 0.306877 0.200005 O\n0.552399 0.238220 0.447264 O\n0.045383 0.248459 0.461418 O\n0.847967 0.309563 0.323318 O\n0.115284 0.167302 0.681267 O\n0.358572 0.320924 0.322008 O\n0.795726 0.251887 0.542804 O\n0.596600 0.203745 0.666325 O\n0.293526 0.254554 0.542874 O\n0.343092 0.192258 0.793041 O\n0.029538 0.437220 0.247094 O\n0.413971 0.516452 0.057935 O\n0.919931 0.528524 0.046551 O\n0.728092 0.508486 0.120133 O\n0.224306 0.511089 0.119909 O\n0.915520 0.306877 0.700005 O\n0.947601 0.238220 0.947264 O\n0.454617 0.248459 0.961418 O\n0.724306 0.488911 0.380091 O\n0.652033 0.309563 0.823318 O\n0.228092 0.491514 0.379867 O\n0.141428 0.320924 0.822008 O\n0.419931 0.471476 0.453449 O\n0.913971 0.483548 0.442065 O\n0.529538 0.562780 0.252906 O\n0.470462 0.437220 0.747094 O\n0.086029 0.516452 0.557935 O\n0.580069 0.528524 0.546551 O\n0.858572 0.679076 0.177992 O\n0.771908 0.508486 0.620133 O\n0.347967 0.690437 0.176682 O\n0.275694 0.511089 0.619909 O\n0.545383 0.751541 0.038582 O\n0.052399 0.761780 0.052736 O\n0.084480 0.693123 0.299995 O\n0.775694 0.488911 0.880091 O\n0.271908 0.491514 0.879867 O\n0.080069 0.471476 0.953449 O\n0.586029 0.483548 0.942065 O\n0.970462 0.562780 0.752906 O\n0.656908 0.807742 0.206959 O\n0.706474 0.745446 0.457126 O\n0.403400 0.796255 0.333675 O\n0.204274 0.748113 0.457196 O\n0.641428 0.679076 0.677992 O\n0.884716 0.832698 0.318733 O\n0.152033 0.690437 0.676682 O\n0.954617 0.751541 0.538582 O\n0.447601 0.761780 0.552736 O\n0.415520 0.693123 0.799995 O\n0.221055 0.933062 0.241712 O\n0.843092 0.807742 0.706959 O\n0.793526 0.745446 0.957126 O\n0.096600 0.796255 0.833675 O\n0.295726 0.748113 0.957196 O\n0.528391 0.983645 0.383318 O\n0.017835 0.994915 0.377020 O\n0.831027 0.977806 0.459628 O\n0.336783 0.990259 0.431110 O\n0.615284 0.832698 0.818733 O\n0.278945 0.933062 0.741712 O\n0.971609 0.983645 0.883318 O\n0.482165 0.994915 0.877020 O\n0.668973 0.977806 0.959628 O\n0.163217 0.990259 0.931110 O\n",
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"elements": [
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],
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"formula_full": "Mn32 As16 H16 O80",
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"updated_at": "2021-11-28T01:37:17.991000Z",
"spacegroup": 14
},
{
"id": "mp-531553",
"created_at": "2022-09-04T14:45:30.169598Z",
"structure_string": "Li80 Ge16 N48\n1.0\n8.308888 0.000000 0.000000\n-2.755623 7.902493 0.000000\n-2.768693 -3.931093 20.549552\nLi Ge N\n80 16 48\ndirect\n0.397854 0.887268 0.067222 Li\n0.906879 0.884766 0.085043 Li\n0.175568 0.656078 0.080608 Li\n0.323129 0.572205 0.175148 Li\n0.014847 0.523171 0.245474 Li\n0.665954 0.648299 0.080397 Li\n0.425772 0.665305 0.338630 Li\n0.521687 0.518460 0.256334 Li\n0.409937 0.449651 0.087026 Li\n0.086451 0.327494 0.176847 Li\n0.568966 0.547729 0.416692 Li\n0.838637 0.331555 0.421231 Li\n0.838871 0.620052 0.174262 Li\n0.848049 0.080189 0.153818 Li\n0.000253 0.273473 0.506775 Li\n0.719583 0.195379 0.592721 Li\n0.336713 0.318457 0.428713 Li\n0.578446 0.366731 0.163577 Li\n0.284850 0.249233 0.237550 Li\n0.900211 0.137013 0.332217 Li\n0.678785 0.418974 0.338697 Li\n0.069811 0.332675 0.678508 Li\n0.726312 0.230394 0.738195 Li\n0.072102 0.114622 0.427128 Li\n0.760400 0.002617 0.510308 Li\n0.593518 0.069544 0.918757 Li\n0.425506 0.196805 0.333041 Li\n0.233090 0.215508 0.754203 Li\n0.514339 0.985102 0.752160 Li\n0.006852 0.015148 0.237532 Li\n0.637872 0.143032 0.089712 Li\n0.358785 0.076245 0.159761 Li\n0.514263 0.268286 0.516279 Li\n0.841911 0.062803 0.668507 Li\n0.497430 0.737390 0.489130 Li\n0.477492 0.007106 0.250826 Li\n0.768480 0.768898 0.257124 Li\n0.669953 0.914945 0.845311 Li\n0.360825 0.845152 0.920234 Li\n0.005403 0.976310 0.750177 Li\n0.581662 0.816476 0.663457 Li\n0.734605 0.978205 0.006581 Li\n0.248899 0.010630 0.491897 Li\n0.349759 0.081518 0.678374 Li\n0.922872 0.906897 0.581960 Li\n0.111553 0.835139 0.166269 Li\n0.845452 0.856462 0.923949 Li\n0.263768 0.747851 0.252984 Li\n0.914426 0.650040 0.328778 Li\n0.094559 0.846326 0.664055 Li\n0.743774 0.783169 0.755286 Li\n0.428881 0.670061 0.845306 Li\n0.638753 0.909770 0.323102 Li\n0.671202 0.686045 0.573254 Li\n0.302741 0.799548 0.418246 Li\n0.001501 0.744718 0.497210 Li\n0.181220 0.946773 0.845060 Li\n0.495986 0.721290 0.993117 Li\n0.180786 0.420802 0.822800 Li\n0.436163 0.458741 0.583709 Li\n0.068346 0.561989 0.418900 Li\n0.159270 0.672898 0.572375 Li\n0.910320 0.705292 0.834322 Li\n0.001359 0.750330 0.004002 Li\n0.244607 0.475763 0.994423 Li\n0.612342 0.596645 0.912345 Li\n0.764744 0.500416 0.501776 Li\n0.240586 0.501717 0.498958 Li\n0.938028 0.433197 0.583572 Li\n0.564662 0.312833 0.655028 Li\n0.756069 0.517910 0.996380 Li\n0.300142 0.580911 0.654766 Li\n0.345352 0.347893 0.904866 Li\n0.965371 0.479989 0.760420 Li\n0.685191 0.417877 0.830301 Li\n0.808322 0.332922 0.915965 Li\n0.101542 0.105011 0.922844 Li\n0.444899 0.164383 0.833657 Li\n0.965312 0.231223 0.990821 Li\n0.232789 0.973613 0.990017 Li\n0.902557 0.412617 0.086720 Ge\n0.750874 0.247648 0.243567 Ge\n0.171189 0.404740 0.329748 Ge\n0.566455 0.080945 0.421603 Ge\n0.152028 0.156599 0.080560 Ge\n0.179696 0.180911 0.585946 Ge\n0.429942 0.927929 0.582237 Ge\n0.154922 0.931481 0.333963 Ge\n0.231982 0.741635 0.755533 Ge\n0.810723 0.825374 0.413716 Ge\n0.575200 0.830411 0.162961 Ge\n0.077865 0.583367 0.914152 Ge\n0.820067 0.593198 0.666570 Ge\n0.480117 0.490982 0.745873 Ge\n0.487801 0.258661 0.999894 Ge\n0.911728 0.167394 0.829205 Ge\n0.654543 0.901000 0.089330 N\n0.922173 0.639340 0.087840 N\n0.587892 0.614509 0.172575 N\n0.832558 0.337633 0.168199 N\n0.678006 0.677255 0.338513 N\n0.306825 0.548714 0.407092 N\n0.251806 0.487076 0.257895 N\n0.130908 0.389956 0.084357 N\n0.922842 0.389714 0.321807 N\n0.582110 0.305738 0.420897 N\n0.254214 0.257087 0.512050 N\n0.535779 0.262802 0.249575 N\n0.734680 0.258981 0.013008 N\n0.398204 0.183830 0.077867 N\n0.496467 0.994251 0.497410 N\n0.328363 0.333884 0.666905 N\n0.162017 0.165161 0.334603 N\n0.951359 0.165525 0.588204 N\n0.987968 0.237217 0.754403 N\n0.103966 0.086664 0.158711 N\n0.579543 0.069922 0.656157 N\n0.258837 0.969617 0.753538 N\n0.792211 0.056754 0.413313 N\n0.927189 0.951451 0.837555 N\n0.741378 0.012751 0.241801 N\n0.396562 0.931805 0.343748 N\n0.197684 0.946396 0.582958 N\n0.063386 0.856421 0.409491 N\n0.026448 0.779775 0.258302 N\n0.351519 0.828792 0.167356 N\n0.159871 0.668635 0.833323 N\n0.008595 0.009658 0.007418 N\n0.834324 0.817544 0.665629 N\n0.457436 0.714465 0.744923 N\n0.593093 0.830741 0.920850 N\n0.232399 0.720243 0.989195 N\n0.756173 0.755047 0.490079 N\n0.414460 0.698306 0.576930 N\n0.856478 0.588157 0.913576 N\n0.689186 0.439524 0.591013 N\n0.720016 0.513006 0.741326 N\n0.062358 0.589601 0.679683 N\n0.000643 0.504185 0.498872 N\n0.497858 0.481353 0.999548 N\n0.426919 0.413396 0.820560 N\n0.071931 0.344329 0.907114 N\n0.358200 0.105613 0.924569 N\n0.685877 0.164949 0.830678 N\n",
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"elements": [
"Li",
"Ge",
"N"
],
"chemical_system": "Ge-Li-N",
"density": 2.9410934982662993,
"density_atomic": 0.10672179201768771,
"volume": 1349.3026801511535,
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"formula_full": "Li80 Ge16 N48",
"formula_reduced": "Li5GeN3",
"formula_anonymous": "AB3C5",
"energy": -715.1111573800001,
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"updated_at": "2021-11-28T01:36:55.505000Z",
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},
{
"id": "mp-1099972",
"created_at": "2022-09-04T14:43:51.895195Z",
"structure_string": "K16 Na16 Mo4 W28 O80\n1.0\n0.044830 0.019378 11.625844\n11.739391 -0.071361 0.045838\n-5.988071 15.581884 -5.809761\nK Na Mo W O\n16 16 4 28 80\ndirect\n0.304088 0.063473 0.108675 K\n0.301879 0.562464 0.107671 K\n0.804730 0.063696 0.111405 K\n0.801603 0.559266 0.108187 K\n0.199459 0.934182 0.392100 K\n0.192685 0.927959 0.882874 K\n0.704111 0.438175 0.396152 K\n0.690171 0.427033 0.883084 K\n0.699892 0.933325 0.394085 K\n0.057500 0.296022 0.109750 K\n0.054549 0.794964 0.106198 K\n0.558182 0.296674 0.110461 K\n0.550386 0.796880 0.105129 K\n0.451961 0.710065 0.393672 K\n0.437210 0.705183 0.882167 K\n0.944131 0.701743 0.882597 K\n0.299463 0.070569 0.602439 Na\n0.300296 0.564266 0.599736 Na\n0.803014 0.066814 0.601767 Na\n0.798921 0.569414 0.601619 Na\n0.206315 0.438213 0.404864 Na\n0.199234 0.440854 0.897705 Na\n0.698346 0.937694 0.896383 Na\n0.052158 0.284511 0.603066 Na\n0.051432 0.790353 0.601893 Na\n0.551508 0.288808 0.603326 Na\n0.553413 0.789138 0.601726 Na\n0.454652 0.215308 0.407902 Na\n0.446254 0.212251 0.895768 Na\n0.952896 0.212234 0.404684 Na\n0.944910 0.206987 0.895437 Na\n0.947522 0.710440 0.401177 Na\n0.005593 0.998926 0.996764 Mo\n0.002480 0.495053 0.994923 Mo\n0.504046 0.998148 0.995285 Mo\n0.250929 0.745274 0.993218 Mo\n0.014626 0.001651 0.503741 W\n0.014928 0.503365 0.505403 W\n0.513663 0.006482 0.506139 W\n0.503326 0.496927 0.994643 W\n0.515009 0.502669 0.506232 W\n0.253330 0.248059 0.993744 W\n0.264667 0.254732 0.505198 W\n0.263093 0.749493 0.503198 W\n0.755690 0.244788 0.995221 W\n0.768832 0.253604 0.507595 W\n0.753153 0.747526 0.993123 W\n0.765361 0.754129 0.506947 W\n0.094428 0.117485 0.255458 W\n0.085525 0.098861 0.745714 W\n0.095560 0.591631 0.254511 W\n0.088051 0.582218 0.737192 W\n0.600385 0.101815 0.258311 W\n0.584698 0.090368 0.745669 W\n0.605142 0.589330 0.249450 W\n0.585959 0.589212 0.740873 W\n0.350613 0.400497 0.257614 W\n0.336980 0.400741 0.748431 W\n0.346759 0.915170 0.251618 W\n0.340116 0.909979 0.740768 W\n0.869029 0.389371 0.256387 W\n0.845280 0.400227 0.745620 W\n0.853356 0.903897 0.252015 W\n0.836007 0.913562 0.748595 W\n0.129913 0.123907 0.490804 O\n0.122562 0.122726 0.983330 O\n0.127253 0.614565 0.482804 O\n0.124540 0.615703 0.982803 O\n0.633589 0.127028 0.496661 O\n0.632857 0.125403 0.985807 O\n0.632557 0.624063 0.495466 O\n0.622072 0.618377 0.985567 O\n0.136703 0.367480 0.998703 O\n0.148313 0.388552 0.522849 O\n0.129569 0.875614 0.001957 O\n0.146091 0.882725 0.520661 O\n0.629477 0.371011 0.000034 O\n0.648675 0.386930 0.524717 O\n0.638760 0.868149 0.999960 O\n0.648437 0.889566 0.525878 O\n0.382498 0.123605 0.489730 O\n0.370098 0.130094 0.988760 O\n0.380261 0.616819 0.491965 O\n0.370314 0.612523 0.983480 O\n0.883346 0.119862 0.488297 O\n0.874617 0.115638 0.986066 O\n0.885318 0.623869 0.494140 O\n0.865543 0.623938 0.988856 O\n0.380974 0.377073 0.001499 O\n0.398561 0.387553 0.522527 O\n0.377476 0.873918 0.003172 O\n0.398262 0.890977 0.525797 O\n0.874502 0.364209 0.998741 O\n0.901274 0.389082 0.525992 O\n0.876822 0.875479 0.000945 O\n0.897716 0.887603 0.522291 O\n0.070757 0.081532 0.132883 O\n0.086661 0.110708 0.639285 O\n0.069824 0.581806 0.139037 O\n0.095260 0.616840 0.640710 O\n0.574056 0.083890 0.138451 O\n0.582427 0.113397 0.643086 O\n0.574389 0.589448 0.135109 O\n0.587582 0.617152 0.640629 O\n0.446703 0.392360 0.367110 O\n0.437784 0.394082 0.856655 O\n0.449078 0.916526 0.366113 O\n0.447586 0.916651 0.853913 O\n0.943100 0.391561 0.370608 O\n0.935231 0.392568 0.855869 O\n0.944768 0.893601 0.364859 O\n0.942003 0.910993 0.858412 O\n0.318656 0.307320 0.132692 O\n0.339924 0.283182 0.639737 O\n0.321761 0.801199 0.138450 O\n0.336415 0.777562 0.638810 O\n0.824178 0.308534 0.127611 O\n0.852642 0.277588 0.640770 O\n0.825099 0.802110 0.131422 O\n0.839343 0.788839 0.643154 O\n0.203459 0.224399 0.368808 O\n0.197228 0.201565 0.860665 O\n0.203955 0.702771 0.367203 O\n0.186376 0.689403 0.853521 O\n0.707160 0.209847 0.370403 O\n0.702675 0.188428 0.859347 O\n0.700607 0.699203 0.368008 O\n0.689338 0.693443 0.859370 O\n0.446364 0.076363 0.272768 O\n0.418919 0.072748 0.750126 O\n0.446348 0.538127 0.248300 O\n0.418640 0.539991 0.729377 O\n0.946334 0.063559 0.269431 O\n0.920929 0.065406 0.746720 O\n0.935797 0.556723 0.258369 O\n0.917830 0.542288 0.726966 O\n0.197749 0.450572 0.271595 O\n0.171519 0.430615 0.750930 O\n0.187040 0.962379 0.251010 O\n0.171516 0.945054 0.734348 O\n0.709136 0.450904 0.256648 O\n0.677218 0.439341 0.736845 O\n0.693650 0.952207 0.249994 O\n0.668551 0.937022 0.750308 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"Mo",
"W",
"O"
],
"chemical_system": "K-Mo-Na-O-W",
"density": 6.104654864459953,
"density_atomic": 0.06782996188661355,
"volume": 2122.955637815548,
"volume_molar": 8.878290054278342,
"formula_full": "K16 Na16 Mo4 W28 O80",
"formula_reduced": "K4Na4MoW7O20",
"formula_anonymous": "AB4C4D7E20",
"energy": -1102.0256464,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -909.9936464,
"band_gap": 0.5568000000000004,
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"is_magnetic": true,
"total_magnetization": 63.7781783,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.828000Z",
"spacegroup": 1
},
{
"id": "mp-1204443",
"created_at": "2022-09-04T14:44:00.852538Z",
"structure_string": "P4 H72 Pt4 C24 S12 Br4 F24\n1.0\n25.031113 0.000000 0.000000\n0.000000 8.721959 0.000000\n0.000000 2.224818 8.687962\nP H Pt C S Br F\n4 72 4 24 12 4 24\ndirect\n0.337055 0.993735 0.027913 P\n0.837055 0.506265 0.972087 P\n0.662945 0.006265 0.972087 P\n0.162945 0.493735 0.027913 P\n0.487087 0.044540 0.669745 H\n0.987087 0.455460 0.330255 H\n0.512913 0.955460 0.330255 H\n0.012913 0.544540 0.669745 H\n0.526307 0.062976 0.832114 H\n0.026307 0.437024 0.167886 H\n0.473693 0.937024 0.167886 H\n0.973693 0.562976 0.832114 H\n0.453906 0.060870 0.843796 H\n0.953906 0.439130 0.156204 H\n0.546094 0.939130 0.156204 H\n0.046094 0.560870 0.843796 H\n0.423555 0.784944 0.559925 H\n0.923555 0.715056 0.440075 H\n0.576445 0.215056 0.440075 H\n0.076445 0.284944 0.559925 H\n0.355027 0.755360 0.513805 H\n0.855027 0.744640 0.486195 H\n0.644973 0.244640 0.486195 H\n0.144973 0.255360 0.513805 H\n0.371087 0.821986 0.683746 H\n0.871087 0.678014 0.316254 H\n0.628913 0.178014 0.316254 H\n0.128913 0.321986 0.683746 H\n0.504552 0.490937 0.848316 H\n0.004552 0.009063 0.151684 H\n0.495448 0.509063 0.151684 H\n0.995448 0.990937 0.848316 H\n0.464574 0.324690 0.950256 H\n0.964574 0.175310 0.049744 H\n0.535426 0.675310 0.049744 H\n0.035426 0.824690 0.950256 H\n0.535492 0.302483 0.926771 H\n0.035492 0.197517 0.073229 H\n0.464508 0.697517 0.073229 H\n0.964508 0.802483 0.926771 H\n0.319883 0.398534 0.871905 H\n0.819883 0.101466 0.128095 H\n0.680117 0.601466 0.128095 H\n0.180117 0.898534 0.871905 H\n0.312933 0.608179 0.853545 H\n0.812933 0.891821 0.146455 H\n0.687067 0.391821 0.146455 H\n0.187067 0.108179 0.853545 H\n0.294416 0.525522 0.696548 H\n0.794416 0.974478 0.303452 H\n0.705584 0.474478 0.303452 H\n0.205584 0.025522 0.696548 H\n0.360289 0.605074 0.191548 H\n0.860289 0.894926 0.808452 H\n0.639711 0.394926 0.808452 H\n0.139711 0.105074 0.191548 H\n0.364645 0.396223 0.197737 H\n0.864645 0.103777 0.802263 H\n0.635355 0.603777 0.802263 H\n0.135355 0.896223 0.197737 H\n0.300547 0.494636 0.181028 H\n0.800547 0.005364 0.818972 H\n0.699453 0.505364 0.818972 H\n0.199453 0.994636 0.181028 H\n0.289212 0.217047 0.586607 H\n0.789212 0.282953 0.413393 H\n0.710788 0.782953 0.413393 H\n0.210788 0.717047 0.586607 H\n0.261390 0.282365 0.394269 H\n0.761390 0.217635 0.605731 H\n0.738610 0.717635 0.605731 H\n0.238610 0.782365 0.394269 H\n0.323200 0.173242 0.424964 H\n0.823200 0.326758 0.575036 H\n0.676800 0.826758 0.575036 H\n0.176800 0.673242 0.424964 H\n0.412096 0.386853 0.567909 Pt\n0.912096 0.113147 0.432091 Pt\n0.587904 0.613147 0.432091 Pt\n0.087904 0.886853 0.567909 Pt\n0.488870 0.095928 0.769265 C\n0.988870 0.404072 0.230735 C\n0.511130 0.904072 0.230735 C\n0.011130 0.595928 0.769265 C\n0.383917 0.748241 0.607399 C\n0.883917 0.751759 0.392601 C\n0.616083 0.251759 0.392601 C\n0.116083 0.248241 0.607399 C\n0.499063 0.362443 0.874700 C\n0.999063 0.137557 0.125300 C\n0.500937 0.637557 0.125300 C\n0.000937 0.862443 0.874700 C\n0.322093 0.516661 0.792936 C\n0.822093 0.983339 0.207064 C\n0.677907 0.483339 0.207064 C\n0.177907 0.016661 0.792936 C\n0.340946 0.489102 0.228972 C\n0.840946 0.010898 0.771028 C\n0.659054 0.510898 0.771028 C\n0.159054 0.989102 0.228972 C\n0.297966 0.259091 0.463125 C\n0.797966 0.240909 0.536875 C\n0.702034 0.740909 0.536875 C\n0.202034 0.759091 0.463125 C\n0.492336 0.308077 0.694383 S\n0.992336 0.191923 0.305617 S\n0.507664 0.691923 0.305617 S\n0.007664 0.808077 0.694383 S\n0.390153 0.548678 0.726326 S\n0.890153 0.951322 0.273674 S\n0.609847 0.451322 0.273674 S\n0.109847 0.048678 0.726326 S\n0.332348 0.446266 0.434794 S\n0.832348 0.053734 0.565206 S\n0.667652 0.553734 0.565206 S\n0.167652 0.946266 0.434794 S\n0.442838 0.225785 0.392666 Br\n0.942838 0.274215 0.607334 Br\n0.557162 0.774215 0.607334 Br\n0.057162 0.725785 0.392666 Br\n0.384673 0.126004 0.020433 F\n0.884673 0.373996 0.979567 F\n0.615327 0.873996 0.979567 F\n0.115327 0.626004 0.020433 F\n0.381541 0.874074 0.978830 F\n0.881541 0.625926 0.021170 F\n0.618459 0.125926 0.021170 F\n0.118459 0.374074 0.978830 F\n0.290548 0.861531 0.033697 F\n0.790548 0.638469 0.966303 F\n0.709452 0.138469 0.966303 F\n0.209452 0.361531 0.033697 F\n0.293845 0.113181 0.076500 F\n0.793845 0.386819 0.923500 F\n0.706155 0.886819 0.923500 F\n0.206155 0.613181 0.076500 F\n0.324138 0.070593 0.844328 F\n0.824138 0.429407 0.155672 F\n0.675862 0.929407 0.155672 F\n0.175862 0.570593 0.844328 F\n0.350959 0.916011 0.210274 F\n0.850959 0.583989 0.789726 F\n0.649041 0.083989 0.789726 F\n0.149041 0.416011 0.210274 F\n",
"nsites": 144,
"nelements": 7,
"elements": [
"P",
"H",
"Pt",
"C",
"S",
"Br",
"F"
],
"chemical_system": "Br-C-F-H-P-Pt-S",
"density": 2.1233590478228126,
"density_atomic": 0.07591898231254614,
"volume": 1896.758829131499,
"volume_molar": 7.932325456112969,
"formula_full": "P4 H72 Pt4 C24 S12 Br4 F24",
"formula_reduced": "PH18PtC6S3BrF6",
"formula_anonymous": "ABCD3E6F6G18",
"energy": -732.44949854,
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"energy_uncorrected": -713.18949854,
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"total_magnetization": 0.0038352,
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"updated_at": "2021-11-28T01:36:23.179000Z",
"spacegroup": 14
}
]
}