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{
"id": "mp-572512",
"created_at": "2022-09-04T14:41:20.621489Z",
"structure_string": "Cs4 La2 Ta12 Br30 O6\n1.0\n4.830263 -8.366261 0.000000\n4.830263 8.366261 0.000000\n0.000000 0.000000 18.716893\nCs La Ta Br O\n4 2 12 30 6\ndirect\n0.666667 0.333333 0.044832 Cs\n0.333333 0.666667 0.955168 Cs\n0.666667 0.333333 0.455168 Cs\n0.333333 0.666667 0.544832 Cs\n0.666667 0.333333 0.750000 La\n0.333333 0.666667 0.250000 La\n0.188297 0.016550 0.811941 Ta\n0.983450 0.171747 0.811941 Ta\n0.811703 0.828253 0.311941 Ta\n0.983450 0.811703 0.688059 Ta\n0.016550 0.188297 0.311941 Ta\n0.171747 0.983450 0.311941 Ta\n0.188297 0.171747 0.688059 Ta\n0.828253 0.811703 0.811941 Ta\n0.016550 0.828253 0.188059 Ta\n0.828253 0.016550 0.688059 Ta\n0.811703 0.983450 0.188059 Ta\n0.171747 0.188297 0.188059 Ta\n0.531075 0.924872 0.120516 Br\n0.393797 0.924872 0.379484 Br\n0.202333 0.220852 0.909476 Br\n0.468925 0.393797 0.620516 Br\n0.787172 0.212828 0.250000 Br\n0.075128 0.468925 0.379484 Br\n0.531075 0.606203 0.379484 Br\n0.202333 0.981481 0.590524 Br\n0.018519 0.220852 0.590524 Br\n0.981481 0.202333 0.090524 Br\n0.220852 0.202333 0.409476 Br\n0.468925 0.075128 0.879484 Br\n0.797667 0.779148 0.090524 Br\n0.425656 0.212828 0.250000 Br\n0.574344 0.787172 0.750000 Br\n0.606203 0.075128 0.620516 Br\n0.787172 0.574344 0.250000 Br\n0.779148 0.797667 0.590524 Br\n0.075128 0.606203 0.120516 Br\n0.212828 0.425656 0.750000 Br\n0.924872 0.531075 0.620516 Br\n0.018519 0.797667 0.909476 Br\n0.220852 0.018519 0.090524 Br\n0.606203 0.531075 0.879484 Br\n0.393797 0.468925 0.120516 Br\n0.981481 0.779148 0.409476 Br\n0.797667 0.018519 0.409476 Br\n0.212828 0.787172 0.750000 Br\n0.924872 0.393797 0.879484 Br\n0.779148 0.981481 0.909476 Br\n0.179888 0.359775 0.250000 O\n0.640225 0.820112 0.250000 O\n0.179888 0.820112 0.250000 O\n0.820112 0.179888 0.750000 O\n0.820112 0.640225 0.750000 O\n0.359775 0.179888 0.750000 O\n",
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"Br",
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],
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"volume_molar": 16.870310770916472,
"formula_full": "Cs4 La2 Ta12 Br30 O6",
"formula_reduced": "Cs2LaTa6(Br5O)3",
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"energy": -335.99334493,
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"updated_at": "2021-11-28T01:35:17.543000Z",
"spacegroup": 163
},
{
"id": "mp-1215063",
"created_at": "2022-09-04T14:41:13.942626Z",
"structure_string": "Ba12 Gd4 Fe8 O30\n1.0\n0.000000 -6.083492 0.000000\n-8.241722 0.000000 0.152703\n0.044793 0.000000 -18.355953\nBa Gd Fe O\n12 4 8 30\ndirect\n0.754677 0.497251 0.425214 Ba\n0.245323 0.502749 0.574786 Ba\n0.754677 0.502749 0.074786 Ba\n0.245323 0.497251 0.925214 Ba\n0.745089 0.973253 0.414104 Ba\n0.254911 0.026747 0.585896 Ba\n0.745089 0.026747 0.085896 Ba\n0.254911 0.973253 0.914104 Ba\n0.724203 0.000000 0.750000 Ba\n0.275797 0.000000 0.250000 Ba\n0.661482 0.500000 0.750000 Ba\n0.338518 0.500000 0.250000 Ba\n0.746252 0.752122 0.588218 Gd\n0.253748 0.247878 0.411782 Gd\n0.746252 0.247878 0.911782 Gd\n0.253748 0.752122 0.088218 Gd\n0.749633 0.752756 0.935565 Fe\n0.250367 0.247244 0.064435 Fe\n0.749633 0.247244 0.564435 Fe\n0.250367 0.752756 0.435565 Fe\n0.776606 0.770308 0.235433 Fe\n0.223394 0.229692 0.764567 Fe\n0.776606 0.229692 0.264567 Fe\n0.223394 0.770308 0.735433 Fe\n0.202809 0.000000 0.750000 O\n0.797191 0.000000 0.250000 O\n0.505927 0.764363 0.493432 O\n0.494073 0.235637 0.506568 O\n0.505927 0.235637 0.006568 O\n0.494073 0.764363 0.993432 O\n0.760879 0.962241 0.897033 O\n0.239121 0.037759 0.102967 O\n0.760879 0.037759 0.602967 O\n0.239121 0.962241 0.397033 O\n0.006109 0.765935 0.498549 O\n0.993891 0.234065 0.501451 O\n0.006109 0.234065 0.001451 O\n0.993891 0.765935 0.998549 O\n0.336965 0.693358 0.821546 O\n0.663035 0.306642 0.178454 O\n0.336965 0.306642 0.678454 O\n0.663035 0.693358 0.321546 O\n0.443916 0.744112 0.661929 O\n0.556084 0.255888 0.338071 O\n0.443916 0.255888 0.838071 O\n0.556084 0.744112 0.161929 O\n0.941234 0.723363 0.695243 O\n0.058766 0.276637 0.304757 O\n0.941234 0.276637 0.804757 O\n0.058766 0.723363 0.195243 O\n0.757932 0.527404 0.918770 O\n0.242068 0.472596 0.081230 O\n0.757932 0.472596 0.581230 O\n0.242068 0.527404 0.418770 O\n",
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"elements": [
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"volume": 920.2974177583552,
"volume_molar": 10.26326035334322,
"formula_full": "Ba12 Gd4 Fe8 O30",
"formula_reduced": "Ba6Gd2Fe4O15",
"formula_anonymous": "A2B4C6D15",
"energy": -441.5727964,
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"updated_at": "2021-11-28T01:35:16.892000Z",
"spacegroup": 13
},
{
"id": "mp-707251",
"created_at": "2022-09-04T14:41:20.760055Z",
"structure_string": "Cd2 H12 S8 O32\n1.0\n15.762269 0.000000 0.000000\n0.000000 5.506689 0.000000\n0.000000 2.527729 9.375245\nCd H S O\n2 12 8 32\ndirect\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.799034 0.530695 0.677078 H\n0.299034 0.469305 0.822922 H\n0.200966 0.469305 0.322922 H\n0.700966 0.530695 0.177078 H\n0.268603 0.187669 0.724719 H\n0.768603 0.812331 0.775281 H\n0.731397 0.812331 0.275281 H\n0.231397 0.187669 0.224719 H\n0.269392 0.810397 0.458844 H\n0.769392 0.189603 0.041156 H\n0.730608 0.189603 0.541156 H\n0.230608 0.810397 0.958844 H\n0.567319 0.590228 0.279574 S\n0.067319 0.409772 0.220426 S\n0.432681 0.409772 0.720426 S\n0.932681 0.590228 0.779574 S\n0.329770 0.861081 0.260783 S\n0.829770 0.138919 0.239217 S\n0.670230 0.138919 0.739217 S\n0.170230 0.861081 0.760783 S\n0.819488 0.628993 0.741911 O\n0.319488 0.371007 0.758089 O\n0.180512 0.371007 0.258089 O\n0.680512 0.628993 0.241911 O\n0.718438 0.860428 0.544664 O\n0.218438 0.139572 0.955336 O\n0.281562 0.139572 0.455336 O\n0.781562 0.860428 0.044664 O\n0.436841 0.689980 0.670015 O\n0.936841 0.310020 0.829985 O\n0.563159 0.310020 0.329985 O\n0.063159 0.689980 0.170015 O\n0.434265 0.292043 0.599356 O\n0.934265 0.707957 0.900644 O\n0.565735 0.707957 0.400644 O\n0.065735 0.292043 0.099356 O\n0.603001 0.000090 0.690252 O\n0.103001 0.999910 0.809748 O\n0.396999 0.999910 0.309748 O\n0.896999 0.000090 0.190252 O\n0.148094 0.700102 0.672619 O\n0.648094 0.299898 0.827381 O\n0.851906 0.299898 0.327381 O\n0.351906 0.700102 0.172619 O\n0.238155 0.047352 0.681374 O\n0.738155 0.952648 0.818626 O\n0.761845 0.952648 0.318626 O\n0.261845 0.047352 0.181374 O\n0.718404 0.306759 0.603249 O\n0.218404 0.693241 0.896751 O\n0.281596 0.693241 0.396751 O\n0.781596 0.306759 0.103249 O\n",
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"elements": [
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],
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"density_atomic": 0.06635930814229561,
"volume": 813.7517028388346,
"volume_molar": 9.075050552194728,
"formula_full": "Cd2 H12 S8 O32",
"formula_reduced": "CdH6(SO4)4",
"formula_anonymous": "AB4C6D16",
"energy": -298.99901283,
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"updated_at": "2021-11-28T01:35:16.034000Z",
"spacegroup": 14
},
{
"id": "mp-781013",
"created_at": "2022-09-04T14:41:22.955538Z",
"structure_string": "Li6 V4 P8 H4 O32\n1.0\n7.884824 0.000000 0.000000\n-0.017946 8.083277 0.000000\n-3.633325 -0.124548 9.038296\nLi V P H O\n6 4 8 4 32\ndirect\n0.657034 0.633754 0.278307 Li\n0.344428 0.366242 0.230007 Li\n0.149156 0.868295 0.271611 Li\n0.851082 0.133924 0.721853 Li\n0.657771 0.634494 0.776227 Li\n0.343812 0.368282 0.727927 Li\n0.995101 0.494301 0.247032 V\n0.510765 0.002298 0.251094 V\n0.999721 0.505338 0.750054 V\n0.497833 0.998516 0.751912 V\n0.768560 0.849374 0.068812 P\n0.262831 0.654897 0.066441 P\n0.730479 0.347956 0.433266 P\n0.768422 0.852205 0.568781 P\n0.237627 0.151357 0.433162 P\n0.263540 0.657146 0.565597 P\n0.731612 0.348302 0.931860 P\n0.238500 0.153298 0.933126 P\n0.489477 0.510063 0.009819 H\n0.489143 0.509508 0.509258 H\n0.011444 0.009707 0.490481 H\n0.012939 0.008323 0.990107 H\n0.946964 0.938485 0.091240 O\n0.852095 0.328649 0.096071 O\n0.805718 0.682362 0.148070 O\n0.647300 0.950097 0.139549 O\n0.448480 0.560282 0.095639 O\n0.353795 0.173421 0.100727 O\n0.314720 0.823443 0.148250 O\n0.164274 0.545502 0.143001 O\n0.837098 0.452163 0.359858 O\n0.679400 0.173920 0.360993 O\n0.643181 0.829290 0.400593 O\n0.551998 0.444354 0.405821 O\n0.347673 0.046780 0.357767 O\n0.192292 0.318078 0.356060 O\n0.937385 0.955682 0.591841 O\n0.850256 0.328035 0.599474 O\n0.149731 0.674357 0.399148 O\n0.062255 0.047703 0.406849 O\n0.805879 0.683330 0.643908 O\n0.650566 0.953539 0.642889 O\n0.446510 0.557953 0.594994 O\n0.355176 0.173068 0.600903 O\n0.320947 0.826763 0.640858 O\n0.162396 0.548878 0.639559 O\n0.836247 0.455314 0.856696 O\n0.687260 0.176200 0.851673 O\n0.644578 0.828375 0.901198 O\n0.550945 0.440769 0.904841 O\n0.354919 0.051543 0.862607 O\n0.190816 0.317709 0.851721 O\n0.148777 0.671900 0.902030 O\n0.054631 0.062128 0.906857 O\n",
"nsites": 54,
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"elements": [
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"V",
"P",
"H",
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],
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"density": 2.9091533901637816,
"density_atomic": 0.09374060116293012,
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"volume_molar": 6.42426087019961,
"formula_full": "Li6 V4 P8 H4 O32",
"formula_reduced": "Li3V2P4(HO8)2",
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"energy": -399.70509887,
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{
"id": "mp-1227708",
"created_at": "2022-09-04T14:41:24.214561Z",
"structure_string": "Ca32 Sb22\n1.0\n11.339687 0.000000 0.000000\n0.000000 12.311455 0.000000\n0.000000 0.000000 12.317755\nCa Sb\n32 22\ndirect\n0.860447 0.500000 0.000000 Ca\n0.139553 0.000000 0.500000 Ca\n0.498843 0.631501 0.131209 Ca\n0.501157 0.131501 0.368791 Ca\n0.498843 0.368499 0.868791 Ca\n0.501157 0.868499 0.631209 Ca\n0.000542 0.792120 0.087598 Ca\n0.999458 0.292120 0.412402 Ca\n0.000542 0.207880 0.912402 Ca\n0.999458 0.707880 0.587598 Ca\n0.998742 0.087938 0.207568 Ca\n0.001258 0.587938 0.292432 Ca\n0.998742 0.912062 0.792432 Ca\n0.001258 0.412062 0.707568 Ca\n0.213957 0.500000 0.000000 Ca\n0.786043 0.000000 0.500000 Ca\n0.711279 0.924114 0.210337 Ca\n0.288721 0.424114 0.289663 Ca\n0.711279 0.075886 0.789663 Ca\n0.288721 0.575886 0.710337 Ca\n0.288575 0.209190 0.075654 Ca\n0.711425 0.709190 0.424346 Ca\n0.288575 0.790810 0.924346 Ca\n0.711425 0.290810 0.575654 Ca\n0.688023 0.570595 0.706323 Ca\n0.311977 0.070595 0.793677 Ca\n0.688023 0.429405 0.293677 Ca\n0.311977 0.929405 0.206323 Ca\n0.317803 0.701538 0.430714 Ca\n0.682197 0.201538 0.069286 Ca\n0.317803 0.298462 0.569286 Ca\n0.682197 0.798462 0.930714 Ca\n0.850445 0.500000 0.500000 Sb\n0.149555 0.000000 0.000000 Sb\n0.153505 0.500000 0.500000 Sb\n0.846495 0.000000 0.000000 Sb\n0.966335 0.854678 0.354495 Sb\n0.033665 0.354678 0.145505 Sb\n0.966335 0.145322 0.645505 Sb\n0.033665 0.645322 0.854495 Sb\n0.512760 0.874164 0.374334 Sb\n0.487240 0.374164 0.125666 Sb\n0.512760 0.125836 0.625666 Sb\n0.487240 0.625836 0.874334 Sb\n0.763756 0.665116 0.164052 Sb\n0.236244 0.165116 0.335948 Sb\n0.763756 0.334884 0.835948 Sb\n0.236244 0.834884 0.664052 Sb\n0.237412 0.679144 0.180699 Sb\n0.762588 0.179144 0.319301 Sb\n0.237412 0.320856 0.819301 Sb\n0.762588 0.820856 0.680699 Sb\n0.506014 0.500000 0.500000 Sb\n0.493986 0.000000 0.000000 Sb\n",
"nsites": 54,
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"elements": [
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"volume": 1719.6577092999353,
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"formula_full": "Ca32 Sb22",
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"energy": -214.63761058,
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{
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"structure_string": "Li9 Co9 B9 O27\n1.0\n3.165367 0.000000 0.000000\n0.266555 14.257705 0.000000\n0.229107 7.114654 12.364711\nLi Co B O\n9 9 9 27\ndirect\n0.510775 0.877138 0.905612 Li\n0.481395 0.566047 0.882257 Li\n0.562326 0.881080 0.551272 Li\n0.507182 0.216668 0.878144 Li\n0.451266 0.552320 0.566645 Li\n0.502627 0.255340 0.546486 Li\n0.491109 0.905896 0.217083 Li\n0.488790 0.546604 0.198575 Li\n0.502077 0.198060 0.256034 Li\n0.055901 0.813099 0.749211 Co\n0.998547 0.436403 0.814809 Co\n0.012348 0.108345 0.774016 Co\n0.951990 0.750123 0.437835 Co\n0.971933 0.470755 0.423621 Co\n0.025408 0.105801 0.471213 Co\n0.986560 0.774024 0.118571 Co\n0.987426 0.422855 0.106933 Co\n0.008426 0.117764 0.108463 Co\n0.003286 0.661939 0.991377 B\n0.000238 0.666968 0.666919 B\n0.992608 0.346968 0.662798 B\n0.007649 0.990962 0.347039 B\n0.531048 0.015121 0.668379 B\n0.466772 0.668188 0.317275 B\n0.997326 0.333091 0.333991 B\n0.004851 0.999651 0.000343 B\n0.502495 0.316219 0.016293 B\n0.002261 0.912328 0.982495 O\n0.966254 0.569186 0.983278 O\n0.096077 0.761091 0.900431 O\n0.560599 0.913177 0.680396 O\n0.500766 0.406152 0.914426 O\n0.011552 0.587639 0.774180 O\n0.084537 0.772619 0.638099 O\n0.017047 0.104745 0.913200 O\n0.056010 0.982457 0.447776 O\n0.078060 0.337952 0.762467 O\n0.905499 0.640780 0.588746 O\n0.894545 0.901242 0.338958 O\n0.948590 0.254204 0.655691 O\n0.957736 0.448229 0.570263 O\n0.515995 0.026257 0.759676 O\n0.450853 0.680549 0.407129 O\n0.470137 0.564275 0.331687 O\n0.516748 0.104462 0.564650 O\n0.994907 0.981872 0.105513 O\n0.479745 0.759402 0.215073 O\n0.002244 0.329813 0.432814 O\n0.999811 0.237488 0.330635 O\n0.989610 0.431861 0.238713 O\n0.953692 0.655081 0.091342 O\n0.064144 0.090079 0.254123 O\n0.496267 0.330520 0.105794 O\n0.509775 0.214022 0.026786 O\n",
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"id": "mp-1176431",
"created_at": "2022-09-04T14:42:07.614734Z",
"structure_string": "Na8 Mn4 C8 S2 O32\n1.0\n9.857271 0.000000 0.000000\n-0.188429 9.859396 0.000000\n-4.836868 -4.840323 7.197866\nNa Mn C S O\n8 4 8 2 32\ndirect\n0.335036 0.085552 0.749102 Na\n0.089007 0.343379 0.664378 Na\n0.916812 0.091456 0.761479 Na\n0.323780 0.086111 0.166878 Na\n0.656862 0.912616 0.834509 Na\n0.912640 0.662289 0.750229 Na\n0.920878 0.652910 0.333330 Na\n0.657042 0.909746 0.239730 Na\n0.004160 0.502480 0.007014 Mn\n0.501156 0.499384 0.998313 Mn\n0.494390 0.497057 0.496251 Mn\n0.496218 0.999308 0.497802 Mn\n0.711610 0.286985 0.929881 C\n0.356466 0.282298 0.566834 C\n0.720815 0.645827 0.936580 C\n0.712567 0.285646 0.565827 C\n0.281858 0.352492 0.062126 C\n0.289801 0.715086 0.434846 C\n0.287339 0.710002 0.065266 C\n0.648423 0.720878 0.438535 C\n0.123103 0.875697 0.750383 S\n0.873120 0.125326 0.249183 S\n0.139681 0.353000 0.946216 O\n0.601779 0.144157 0.803823 O\n0.340591 0.298383 0.694757 O\n0.315931 0.589727 0.959463 O\n0.363143 0.147008 0.454488 O\n0.058701 0.694088 0.630748 O\n0.057293 0.935151 0.870301 O\n0.362899 0.404810 0.550078 O\n0.852928 0.309965 0.950980 O\n0.604007 0.650043 0.966127 O\n0.689443 0.138780 0.534895 O\n0.061919 0.940584 0.628715 O\n0.305879 0.941653 0.872989 O\n0.305953 0.343789 0.195301 O\n0.148904 0.606429 0.302465 O\n0.590528 0.312402 0.459023 O\n0.411577 0.687887 0.542783 O\n0.700065 0.658240 0.805542 O\n0.855195 0.395130 0.696407 O\n0.688623 0.058783 0.125830 O\n0.930967 0.065125 0.375187 O\n0.315576 0.862971 0.470625 O\n0.397591 0.352117 0.032088 O\n0.140556 0.683679 0.030902 O\n0.645039 0.603408 0.464616 O\n0.936796 0.065702 0.128905 O\n0.934530 0.307572 0.367395 O\n0.649169 0.862173 0.554044 O\n0.686371 0.407844 0.038533 O\n0.658630 0.699906 0.306224 O\n0.397277 0.851832 0.195542 O\n0.855830 0.635140 0.046534 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Na",
"Mn",
"C",
"S",
"O"
],
"chemical_system": "C-Mn-Na-O-S",
"density": 2.5538583930070295,
"density_atomic": 0.07719390226882027,
"volume": 699.5371190324107,
"volume_molar": 7.801316662329728,
"formula_full": "Na8 Mn4 C8 S2 O32",
"formula_reduced": "Na4Mn2C4SO16",
"formula_anonymous": "AB2C4D4E16",
"energy": -394.37897397,
"energy_per_atom": -7.303314332777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -365.72297397,
"band_gap": 0.0122999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000834,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.404000Z",
"spacegroup": 1
}
]
}