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{
"id": "mp-559852",
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"structure_string": "Cs2 U2 Ga2 P4 O20\n1.0\n-7.942275 0.000000 0.000000\n-0.967200 -8.591123 0.000000\n3.099739 3.343396 7.870900\nCs U Ga P O\n2 2 2 4 20\ndirect\n0.332808 0.304053 0.484227 Cs\n0.667192 0.695947 0.515773 Cs\n0.785032 0.078504 0.333898 U\n0.214968 0.921496 0.666102 U\n0.754585 0.421929 0.987915 Ga\n0.245415 0.578071 0.012085 Ga\n0.957266 0.325157 0.716111 P\n0.042734 0.674843 0.283889 P\n0.472952 0.263874 0.056297 P\n0.527048 0.736126 0.943703 P\n0.367385 0.992109 0.593668 O\n0.556188 0.227491 0.218262 O\n0.320057 0.136456 0.926822 O\n0.887480 0.540971 0.212531 O\n0.054943 0.845991 0.726552 O\n0.200247 0.645737 0.424005 O\n0.975662 0.852090 0.376096 O\n0.402347 0.448318 0.115834 O\n0.908373 0.323081 0.866312 O\n0.799753 0.354263 0.575995 O\n0.679943 0.863544 0.073178 O\n0.024338 0.147910 0.623904 O\n0.945057 0.154009 0.273448 O\n0.443812 0.772509 0.781738 O\n0.091627 0.676919 0.133688 O\n0.617468 0.255709 0.972548 O\n0.382532 0.744291 0.027452 O\n0.112520 0.459029 0.787469 O\n0.597653 0.551682 0.884166 O\n0.632615 0.007891 0.406332 O\n",
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},
{
"id": "mp-683937",
"created_at": "2022-09-04T14:44:26.841713Z",
"structure_string": "Ni52 Sn32 P12\n1.0\n6.463907 0.000000 0.000000\n-0.203620 11.424046 0.000000\n-1.299003 -1.667233 20.130962\nNi Sn P\n52 32 12\ndirect\n0.952475 0.965319 0.092306 Ni\n0.830546 0.895268 0.284411 Ni\n0.885161 0.323555 0.791432 Ni\n0.169454 0.104732 0.715589 Ni\n0.570932 0.865677 0.052472 Ni\n0.654791 0.221038 0.612327 Ni\n0.463157 0.784872 0.252619 Ni\n0.404482 0.715009 0.126143 Ni\n0.478838 0.159494 0.360058 Ni\n0.291774 0.072903 0.136587 Ni\n0.976763 0.685197 0.338535 Ni\n0.937256 0.336730 0.229247 Ni\n0.584100 0.513744 0.899019 Ni\n0.415900 0.486256 0.100981 Ni\n0.345209 0.778962 0.387673 Ni\n0.849241 0.098793 0.799211 Ni\n0.536843 0.215128 0.747381 Ni\n0.324124 0.122067 0.554807 Ni\n0.611675 0.202121 0.183425 Ni\n0.708226 0.927097 0.863413 Ni\n0.738045 0.534322 0.738059 Ni\n0.845391 0.974876 0.683514 Ni\n0.254400 0.416389 0.839704 Ni\n0.500000 0.500000 0.500000 Ni\n0.047525 0.034681 0.907694 Ni\n0.595518 0.284991 0.873857 Ni\n0.059022 0.541573 0.653418 Ni\n0.194615 0.715104 0.589739 Ni\n0.388325 0.797879 0.816575 Ni\n0.429068 0.134323 0.947528 Ni\n0.745600 0.583611 0.160296 Ni\n0.062744 0.663270 0.770753 Ni\n0.880686 0.587628 0.534672 Ni\n0.314129 0.354200 0.578582 Ni\n0.769391 0.243039 0.990519 Ni\n0.230609 0.756961 0.009481 Ni\n0.628446 0.577526 0.294952 Ni\n0.805385 0.284896 0.410261 Ni\n0.371554 0.422474 0.705048 Ni\n0.261955 0.465678 0.261941 Ni\n0.114839 0.676445 0.208568 Ni\n0.685871 0.645800 0.421418 Ni\n0.119314 0.412372 0.465328 Ni\n0.154609 0.025124 0.316486 Ni\n0.521162 0.840506 0.639942 Ni\n0.088533 0.366245 0.043265 Ni\n0.000000 0.000000 0.500000 Ni\n0.940978 0.458427 0.346582 Ni\n0.675876 0.877933 0.445193 Ni\n0.150759 0.901207 0.200789 Ni\n0.023237 0.314803 0.661465 Ni\n0.911467 0.633755 0.956735 Ni\n0.776385 0.811180 0.161443 Sn\n0.044023 0.897457 0.792140 Sn\n0.615165 0.090633 0.065963 Sn\n0.311426 0.551159 0.384948 Sn\n0.890165 0.862277 0.974518 Sn\n0.263571 0.307268 0.157585 Sn\n0.522372 0.731320 0.525720 Sn\n0.757068 0.361985 0.110312 Sn\n0.736429 0.692732 0.842415 Sn\n0.109835 0.137723 0.025482 Sn\n0.667160 0.998633 0.564920 Sn\n0.418587 0.367922 0.981033 Sn\n0.223615 0.188820 0.838557 Sn\n0.581413 0.632078 0.018967 Sn\n0.403373 0.666226 0.705637 Sn\n0.477628 0.268680 0.474280 Sn\n0.864110 0.739361 0.660061 Sn\n0.135890 0.260639 0.339939 Sn\n0.969487 0.227479 0.528244 Sn\n0.504299 0.972951 0.749841 Sn\n0.955977 0.102543 0.207860 Sn\n0.058909 0.590999 0.076288 Sn\n0.173384 0.945609 0.613444 Sn\n0.030513 0.772521 0.471756 Sn\n0.384835 0.909367 0.934037 Sn\n0.826616 0.054391 0.386556 Sn\n0.332840 0.001367 0.435080 Sn\n0.941091 0.409001 0.923712 Sn\n0.242932 0.638015 0.889688 Sn\n0.596627 0.333774 0.294363 Sn\n0.495701 0.027049 0.250159 Sn\n0.688574 0.448841 0.615052 Sn\n0.734183 0.115863 0.900825 P\n0.571377 0.411446 0.797111 P\n0.204517 0.528738 0.555820 P\n0.663056 0.774711 0.344413 P\n0.265817 0.884137 0.099175 P\n0.336944 0.225289 0.655587 P\n0.936527 0.536415 0.249040 P\n0.795483 0.471262 0.444180 P\n0.063473 0.463585 0.750960 P\n0.155371 0.825679 0.298171 P\n0.844629 0.174321 0.701829 P\n0.428623 0.588554 0.202889 P\n",
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"elements": [
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"density": 8.06779376757265,
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"volume": 1486.550172272457,
"volume_molar": 9.32522331690311,
"formula_full": "Ni52 Sn32 P12",
"formula_reduced": "Ni13Sn8P3",
"formula_anonymous": "A3B8C13",
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"updated_at": "2021-11-28T01:36:40.100000Z",
"spacegroup": 2
},
{
"id": "mp-562349",
"created_at": "2022-09-04T14:44:26.854669Z",
"structure_string": "Co12 B28 Br4 O52\n1.0\n8.646562 0.000000 0.000000\n0.000000 8.651148 0.000000\n0.000000 0.000000 12.244187\nCo B Br O\n12 28 4 52\ndirect\n0.970022 0.014004 0.002955 Co\n0.029978 0.985996 0.502955 Co\n0.029978 0.514004 0.002955 Co\n0.468632 0.515506 0.000664 Co\n0.468632 0.984494 0.500664 Co\n0.253220 0.739831 0.726164 Co\n0.746780 0.239831 0.726164 Co\n0.531368 0.484494 0.500664 Co\n0.531368 0.015506 0.000664 Co\n0.746780 0.260169 0.226164 Co\n0.253220 0.760169 0.226164 Co\n0.970022 0.485996 0.502955 Co\n0.904033 0.746390 0.170322 B\n0.246572 0.256736 0.497768 B\n0.750558 0.957134 0.352416 B\n0.753428 0.743264 0.997768 B\n0.750558 0.542866 0.852416 B\n0.597491 0.746447 0.169861 B\n0.095967 0.253610 0.670322 B\n0.996553 0.498000 0.750476 B\n0.750400 0.905777 0.822640 B\n0.597491 0.753553 0.669861 B\n0.996553 0.002000 0.250476 B\n0.003447 0.998000 0.750476 B\n0.095967 0.246390 0.170322 B\n0.402509 0.253553 0.669861 B\n0.750400 0.594223 0.322640 B\n0.496372 0.997867 0.750262 B\n0.904033 0.753610 0.670322 B\n0.503628 0.002133 0.250262 B\n0.753428 0.756736 0.497768 B\n0.249442 0.042866 0.852416 B\n0.003447 0.502000 0.250476 B\n0.503628 0.497867 0.750262 B\n0.249442 0.457134 0.352416 B\n0.249600 0.094223 0.322640 B\n0.402509 0.246447 0.169861 B\n0.246572 0.243264 0.997768 B\n0.496372 0.502133 0.250262 B\n0.249600 0.405777 0.822640 B\n0.248333 0.771404 0.511285 Br\n0.751667 0.271404 0.511285 Br\n0.751667 0.228596 0.011285 Br\n0.248333 0.728596 0.011285 Br\n0.363582 0.179130 0.566457 O\n0.941668 0.910411 0.156419 O\n0.090019 0.036433 0.854035 O\n0.838755 0.033041 0.772325 O\n0.328225 0.116611 0.935721 O\n0.175573 0.357933 0.924568 O\n0.330557 0.957255 0.776332 O\n0.363582 0.320870 0.066457 O\n0.973595 0.167084 0.228722 O\n0.973595 0.332916 0.728722 O\n0.460977 0.089208 0.151931 O\n0.838755 0.466959 0.272325 O\n0.909981 0.536433 0.854035 O\n0.330557 0.542745 0.276332 O\n0.460977 0.410792 0.651931 O\n0.125189 0.172706 0.064896 O\n0.026405 0.832916 0.728722 O\n0.671775 0.883389 0.435721 O\n0.483129 0.836306 0.230332 O\n0.408533 0.451132 0.844040 O\n0.539023 0.589208 0.151931 O\n0.591467 0.548868 0.344040 O\n0.125189 0.327294 0.564896 O\n0.749838 0.769959 0.738511 O\n0.161245 0.966959 0.272325 O\n0.250162 0.230041 0.238511 O\n0.669443 0.457254 0.776332 O\n0.058332 0.410411 0.156419 O\n0.636418 0.820870 0.066457 O\n0.941668 0.589589 0.656419 O\n0.161245 0.533041 0.772325 O\n0.591467 0.951132 0.844040 O\n0.874811 0.827294 0.564896 O\n0.408533 0.048868 0.344040 O\n0.636418 0.679130 0.566457 O\n0.824427 0.857933 0.924568 O\n0.058332 0.089589 0.656419 O\n0.749838 0.730041 0.238511 O\n0.090019 0.463567 0.354035 O\n0.539023 0.910792 0.651931 O\n0.824427 0.642067 0.424568 O\n0.669443 0.042745 0.276332 O\n0.516871 0.163694 0.730332 O\n0.250162 0.269959 0.738511 O\n0.175573 0.142067 0.424568 O\n0.516871 0.336306 0.230332 O\n0.671775 0.616611 0.935721 O\n0.874811 0.672706 0.064896 O\n0.909981 0.963567 0.354035 O\n0.026405 0.667084 0.228722 O\n0.328225 0.383389 0.435721 O\n0.483129 0.663694 0.730332 O\n",
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{
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"structure_string": "Sm12 Nb4 S12 O16\n1.0\n6.738978 0.000000 0.000000\n0.000000 7.723925 0.000000\n0.000000 0.000000 14.367539\nSm Nb S O\n12 4 12 16\ndirect\n0.728855 0.495241 0.830946 Sm\n0.271145 0.995241 0.169054 Sm\n0.771145 0.995241 0.330946 Sm\n0.228855 0.495241 0.669054 Sm\n0.716925 0.005857 0.844502 Sm\n0.283075 0.505857 0.155498 Sm\n0.783075 0.505857 0.344502 Sm\n0.216925 0.005857 0.655498 Sm\n0.278028 0.749497 0.917651 Sm\n0.721972 0.249497 0.082349 Sm\n0.221972 0.249497 0.417651 Sm\n0.778028 0.749497 0.582349 Sm\n0.321207 0.264708 0.926524 Nb\n0.678793 0.764708 0.073476 Nb\n0.178793 0.764708 0.426524 Nb\n0.821207 0.264708 0.573476 Nb\n0.502088 0.760646 0.727361 S\n0.497912 0.260646 0.272639 S\n0.997912 0.260646 0.227361 S\n0.002088 0.760646 0.772639 S\n0.549073 0.239498 0.701330 S\n0.450927 0.739498 0.298670 S\n0.950927 0.739498 0.201330 S\n0.049073 0.239498 0.798670 S\n0.467539 0.969649 0.491558 S\n0.532461 0.469649 0.508442 S\n0.032461 0.469649 0.991558 S\n0.967539 0.969649 0.008442 S\n0.634494 0.263584 0.926603 O\n0.365506 0.763584 0.073397 O\n0.865506 0.763584 0.426603 O\n0.134494 0.263584 0.573397 O\n0.381672 0.478908 0.861300 O\n0.618328 0.978908 0.138700 O\n0.118328 0.978908 0.361300 O\n0.881672 0.478908 0.638700 O\n0.375623 0.029925 0.887209 O\n0.624378 0.529925 0.112791 O\n0.124377 0.529925 0.387209 O\n0.875622 0.029925 0.612791 O\n0.358212 0.242689 0.062241 O\n0.641788 0.742689 0.937759 O\n0.141788 0.742689 0.562241 O\n0.858212 0.242689 0.437759 O\n",
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"formula_full": "Sm12 Nb4 S12 O16",
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{
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"id": "mp-1204285",
"created_at": "2022-09-04T14:44:30.901925Z",
"structure_string": "Cs4 H24 Rh4 N24 O32\n1.0\n10.384424 0.000000 0.000000\n0.000000 10.700312 0.000000\n-10.141181 0.000000 11.352550\nCs H Rh N O\n4 24 4 24 32\ndirect\n0.855760 0.622830 0.616541 Cs\n0.855760 0.877170 0.116541 Cs\n0.144240 0.377170 0.383459 Cs\n0.144240 0.122830 0.883459 Cs\n0.340998 0.684166 0.235877 H\n0.340998 0.815834 0.735877 H\n0.659002 0.315834 0.764123 H\n0.659002 0.184166 0.264123 H\n0.329493 0.536380 0.198192 H\n0.329493 0.963620 0.698192 H\n0.670507 0.463620 0.801808 H\n0.670507 0.036380 0.301808 H\n0.153279 0.627090 0.119636 H\n0.153279 0.872910 0.619636 H\n0.846721 0.372910 0.880364 H\n0.846721 0.127090 0.380364 H\n0.598164 0.580810 0.109254 H\n0.598164 0.919190 0.609254 H\n0.401836 0.419190 0.890746 H\n0.401836 0.080810 0.390746 H\n0.645419 0.663124 0.220890 H\n0.645419 0.836876 0.720890 H\n0.354581 0.336876 0.779110 H\n0.354581 0.163124 0.279110 H\n0.561417 0.520115 0.190187 H\n0.561417 0.979885 0.690187 H\n0.438583 0.479885 0.809813 H\n0.438583 0.020115 0.309813 H\n0.309931 0.684836 0.044861 Rh\n0.309931 0.815164 0.544861 Rh\n0.690069 0.315164 0.955139 Rh\n0.690069 0.184836 0.455139 Rh\n0.201788 0.516736 0.957318 N\n0.201788 0.983264 0.457318 N\n0.798212 0.483264 0.042682 N\n0.798212 0.016736 0.542682 N\n0.069942 0.766639 0.943691 N\n0.069942 0.733361 0.443691 N\n0.930058 0.233361 0.056309 N\n0.930058 0.266639 0.556309 N\n0.423815 0.849892 0.140733 N\n0.423815 0.650108 0.640733 N\n0.576185 0.150108 0.859267 N\n0.576185 0.349892 0.359267 N\n0.339119 0.737800 0.930239 N\n0.339119 0.762200 0.430239 N\n0.660881 0.262200 0.069761 N\n0.660881 0.237800 0.569761 N\n0.283106 0.625084 0.165510 N\n0.283106 0.874916 0.665510 N\n0.716894 0.374916 0.834490 N\n0.716894 0.125084 0.334490 N\n0.559298 0.601623 0.154233 N\n0.559298 0.898377 0.654233 N\n0.440702 0.398377 0.845767 N\n0.440702 0.101623 0.345767 N\n0.299244 0.427832 0.981018 O\n0.299244 0.072168 0.481018 O\n0.700756 0.572168 0.018982 O\n0.700756 0.927832 0.518982 O\n0.041504 0.503479 0.883223 O\n0.041504 0.996521 0.383223 O\n0.958496 0.496521 0.116777 O\n0.958496 0.003479 0.616777 O\n0.001829 0.813389 0.845543 O\n0.001829 0.686611 0.345543 O\n0.998171 0.186611 0.154457 O\n0.998171 0.313389 0.654457 O\n0.994372 0.770447 0.981581 O\n0.994372 0.729553 0.481581 O\n0.005628 0.229553 0.018419 O\n0.005628 0.270447 0.518419 O\n0.335442 0.946482 0.111204 O\n0.335442 0.553518 0.611204 O\n0.664558 0.053518 0.888796 O\n0.664558 0.446482 0.388796 O\n0.581808 0.850899 0.231456 O\n0.581808 0.649101 0.731456 O\n0.418192 0.149101 0.768544 O\n0.418192 0.350899 0.268544 O\n0.269572 0.675355 0.838493 O\n0.269572 0.824645 0.338493 O\n0.730428 0.324645 0.161507 O\n0.730428 0.175355 0.661507 O\n0.430511 0.830730 0.953668 O\n0.430511 0.669270 0.453668 O\n0.569489 0.169270 0.046332 O\n0.569489 0.330730 0.546332 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"Cs",
"H",
"Rh",
"N",
"O"
],
"chemical_system": "Cs-H-N-O-Rh",
"density": 2.3899633785685697,
"density_atomic": 0.06976063024708565,
"volume": 1261.4564932729565,
"volume_molar": 8.632577914892883,
"formula_full": "Cs4 H24 Rh4 N24 O32",
"formula_reduced": "CsH6Rh(N3O4)2",
"formula_anonymous": "ABC6D6E8",
"energy": -543.9354759600001,
"energy_per_atom": -6.18108495409091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.95147596,
"band_gap": 2.7866,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2020972,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.214000Z",
"spacegroup": 14
}
]
}