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{
"id": "mp-851105",
"created_at": "2022-09-04T14:44:08.596436Z",
"structure_string": "Li16 Cu16 S24 O96\n1.0\n8.646496 0.000000 0.000000\n0.000000 8.680903 0.000000\n0.000000 0.000000 24.131490\nLi Cu S O\n16 16 24 96\ndirect\n0.037562 0.623532 0.290931 Li\n0.037562 0.876468 0.790931 Li\n0.146502 0.931142 0.008169 Li\n0.146502 0.568858 0.508169 Li\n0.353498 0.068858 0.508169 Li\n0.353498 0.431142 0.008169 Li\n0.462438 0.123532 0.290931 Li\n0.462438 0.376468 0.790931 Li\n0.537562 0.623532 0.209069 Li\n0.537562 0.876468 0.709069 Li\n0.646502 0.568858 0.991831 Li\n0.646502 0.931142 0.491831 Li\n0.853498 0.431142 0.491831 Li\n0.853498 0.068858 0.991831 Li\n0.962438 0.123532 0.209069 Li\n0.962438 0.376468 0.709069 Li\n0.006265 0.401604 0.065674 Cu\n0.006265 0.098396 0.565674 Cu\n0.997630 0.797169 0.179404 Cu\n0.997630 0.702831 0.679404 Cu\n0.502370 0.297169 0.179404 Cu\n0.502370 0.202831 0.679404 Cu\n0.493735 0.598396 0.565674 Cu\n0.493735 0.901604 0.065674 Cu\n0.506265 0.401604 0.434326 Cu\n0.506265 0.098396 0.934326 Cu\n0.497630 0.702831 0.820596 Cu\n0.497630 0.797169 0.320596 Cu\n0.002370 0.297169 0.320596 Cu\n0.002370 0.202831 0.820596 Cu\n0.993735 0.901604 0.434326 Cu\n0.993735 0.598396 0.934326 Cu\n0.142455 0.947928 0.297911 S\n0.142455 0.552072 0.797911 S\n0.147739 0.252881 0.444540 S\n0.147739 0.247119 0.944540 S\n0.195797 0.094149 0.115746 S\n0.195797 0.405851 0.615746 S\n0.304203 0.594149 0.115746 S\n0.304203 0.905851 0.615746 S\n0.352261 0.752881 0.444540 S\n0.352261 0.747119 0.944540 S\n0.357545 0.447928 0.297911 S\n0.357545 0.052072 0.797911 S\n0.642455 0.552072 0.702089 S\n0.642455 0.947928 0.202089 S\n0.647739 0.252881 0.055460 S\n0.647739 0.247119 0.555460 S\n0.695797 0.094149 0.384254 S\n0.695797 0.405851 0.884254 S\n0.804203 0.594149 0.384254 S\n0.804203 0.905851 0.884254 S\n0.852261 0.752881 0.055460 S\n0.852261 0.747119 0.555460 S\n0.857545 0.447928 0.202089 S\n0.857545 0.052072 0.702089 S\n0.061960 0.388826 0.464012 O\n0.061960 0.111174 0.964012 O\n0.079975 0.098378 0.277753 O\n0.079975 0.401622 0.777753 O\n0.084791 0.105859 0.471052 O\n0.084791 0.394141 0.971052 O\n0.085584 0.907980 0.353268 O\n0.085584 0.592020 0.853268 O\n0.093094 0.189328 0.080253 O\n0.093094 0.310672 0.580253 O\n0.090744 0.822850 0.258978 O\n0.090744 0.677150 0.758978 O\n0.096593 0.008556 0.156430 O\n0.096593 0.491444 0.656430 O\n0.139594 0.235817 0.383711 O\n0.139594 0.264183 0.883711 O\n0.185568 0.457945 0.295827 O\n0.185568 0.042055 0.795827 O\n0.190280 0.683832 0.146701 O\n0.190280 0.816168 0.646701 O\n0.187295 0.763683 0.463022 O\n0.187295 0.736317 0.963022 O\n0.227864 0.017439 0.576234 O\n0.227864 0.482561 0.076234 O\n0.272136 0.982561 0.076234 O\n0.272136 0.517439 0.576234 O\n0.312705 0.236317 0.963022 O\n0.312705 0.263683 0.463022 O\n0.309720 0.183832 0.146701 O\n0.309720 0.316168 0.646701 O\n0.314432 0.957945 0.295827 O\n0.314432 0.542055 0.795827 O\n0.360406 0.735817 0.383711 O\n0.360406 0.764183 0.883711 O\n0.403407 0.991444 0.656430 O\n0.403407 0.508556 0.156430 O\n0.409256 0.322850 0.258978 O\n0.409256 0.177150 0.758978 O\n0.406906 0.689328 0.080253 O\n0.406906 0.810672 0.580253 O\n0.414416 0.092020 0.853268 O\n0.414416 0.407980 0.353268 O\n0.415209 0.894141 0.971052 O\n0.415209 0.605859 0.471052 O\n0.420025 0.598378 0.277753 O\n0.420025 0.901622 0.777753 O\n0.438040 0.611174 0.964012 O\n0.438040 0.888826 0.464012 O\n0.561960 0.388826 0.035988 O\n0.561960 0.111174 0.535988 O\n0.579975 0.098378 0.222247 O\n0.579975 0.401622 0.722247 O\n0.584791 0.105859 0.028948 O\n0.584791 0.394141 0.528948 O\n0.585584 0.592020 0.646732 O\n0.585584 0.907980 0.146732 O\n0.593094 0.189328 0.419747 O\n0.593094 0.310672 0.919747 O\n0.590744 0.822850 0.241022 O\n0.590744 0.677150 0.741022 O\n0.596593 0.008556 0.343570 O\n0.596593 0.491444 0.843570 O\n0.639594 0.235817 0.116289 O\n0.639594 0.264183 0.616289 O\n0.685568 0.457945 0.204173 O\n0.685568 0.042055 0.704173 O\n0.690280 0.683832 0.353299 O\n0.690280 0.816168 0.853299 O\n0.687295 0.763683 0.036978 O\n0.687295 0.736317 0.536978 O\n0.727864 0.482561 0.423766 O\n0.727864 0.017439 0.923766 O\n0.772136 0.982561 0.423766 O\n0.772136 0.517439 0.923766 O\n0.812705 0.263683 0.036978 O\n0.812705 0.236317 0.536978 O\n0.809720 0.183832 0.353299 O\n0.809720 0.316168 0.853299 O\n0.814432 0.542055 0.704173 O\n0.814432 0.957945 0.204173 O\n0.860406 0.735817 0.116289 O\n0.860406 0.764183 0.616289 O\n0.903407 0.508556 0.343570 O\n0.903407 0.991444 0.843570 O\n0.909256 0.322850 0.241022 O\n0.909256 0.177150 0.741022 O\n0.906906 0.689328 0.419747 O\n0.906906 0.810672 0.919747 O\n0.914416 0.407980 0.146732 O\n0.914416 0.092020 0.646732 O\n0.915209 0.605859 0.028948 O\n0.915209 0.894141 0.528948 O\n0.920025 0.598378 0.222247 O\n0.920025 0.901622 0.722247 O\n0.938040 0.611174 0.535988 O\n0.938040 0.888826 0.035988 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Li",
"Cu",
"S",
"O"
],
"chemical_system": "Cu-Li-O-S",
"density": 3.147537811245122,
"density_atomic": 0.08391786018991583,
"volume": 1811.2949931755459,
"volume_molar": 7.176232504464722,
"formula_full": "Li16 Cu16 S24 O96",
"formula_reduced": "Li2Cu2(SO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -938.76399358,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.232000Z",
"spacegroup": 61
},
{
"id": "mp-24507",
"created_at": "2022-09-04T14:47:08.645447Z",
"structure_string": "Na24 Zn12 P16 H24 O76\n1.0\n12.081437 0.000000 0.000000\n0.000000 12.081437 0.000000\n0.000000 0.000000 12.081437\nNa Zn P H O\n24 12 16 24 76\ndirect\n0.327552 0.506040 0.248102 Na\n0.248102 0.327552 0.506040 Na\n0.506040 0.248102 0.327552 Na\n0.993960 0.751898 0.827552 Na\n0.748102 0.172448 0.493960 Na\n0.493960 0.748102 0.172448 Na\n0.251898 0.672448 0.006040 Na\n0.751898 0.827552 0.993960 Na\n0.006040 0.251898 0.672448 Na\n0.827552 0.993960 0.751898 Na\n0.672448 0.006040 0.251898 Na\n0.172448 0.493960 0.748102 Na\n0.423712 0.009791 0.740412 Na\n0.740412 0.423712 0.009791 Na\n0.009791 0.740412 0.423712 Na\n0.490209 0.259588 0.923712 Na\n0.240412 0.076288 0.990209 Na\n0.990209 0.240412 0.076288 Na\n0.759588 0.576288 0.509791 Na\n0.259588 0.923712 0.490209 Na\n0.509791 0.759588 0.576288 Na\n0.923712 0.490209 0.259588 Na\n0.576288 0.509791 0.759588 Na\n0.076288 0.990209 0.240412 Na\n0.375032 0.002399 0.242528 Zn\n0.242528 0.375032 0.002399 Zn\n0.002399 0.242528 0.375032 Zn\n0.497601 0.757472 0.875032 Zn\n0.742528 0.124968 0.997601 Zn\n0.997601 0.742528 0.124968 Zn\n0.257472 0.624968 0.502399 Zn\n0.757472 0.875032 0.497601 Zn\n0.502399 0.257472 0.624968 Zn\n0.875032 0.497601 0.757472 Zn\n0.624968 0.502399 0.257472 Zn\n0.124968 0.997601 0.742528 Zn\n0.518261 0.981739 0.018261 P\n0.018261 0.518261 0.981739 P\n0.981739 0.018261 0.518261 P\n0.481739 0.481739 0.481739 P\n0.531023 0.031023 0.468977 P\n0.468977 0.531023 0.031023 P\n0.031023 0.468977 0.531023 P\n0.968977 0.968977 0.968977 P\n0.218585 0.781415 0.281415 P\n0.281415 0.218585 0.781415 P\n0.781415 0.281415 0.218585 P\n0.718585 0.718585 0.718585 P\n0.231195 0.231195 0.231195 P\n0.268805 0.768805 0.731195 P\n0.731195 0.268805 0.768805 P\n0.768805 0.731195 0.268805 P\n0.548452 0.176248 0.115965 H\n0.115965 0.548452 0.176248 H\n0.176248 0.115965 0.548452 H\n0.323752 0.884035 0.048452 H\n0.615965 0.951548 0.823752 H\n0.823752 0.615965 0.951548 H\n0.384035 0.451548 0.676248 H\n0.884035 0.048452 0.323752 H\n0.676248 0.384035 0.451548 H\n0.048452 0.323752 0.884035 H\n0.451548 0.676248 0.384035 H\n0.951548 0.823752 0.615965 H\n0.424103 0.204840 0.133260 H\n0.133260 0.424103 0.204840 H\n0.204840 0.133260 0.424103 H\n0.295160 0.866740 0.924103 H\n0.633260 0.075897 0.795160 H\n0.795160 0.633260 0.075897 H\n0.366740 0.575897 0.704840 H\n0.866740 0.924103 0.295160 H\n0.704840 0.366740 0.575897 H\n0.924103 0.295160 0.866740 H\n0.575897 0.704840 0.366740 H\n0.075897 0.795160 0.633260 H\n0.445798 0.054202 0.945798 O\n0.945798 0.445798 0.054202 O\n0.054202 0.945798 0.445798 O\n0.554202 0.554202 0.554202 O\n0.458158 0.958158 0.541842 O\n0.541842 0.458158 0.958158 O\n0.958158 0.541842 0.458158 O\n0.041842 0.041842 0.041842 O\n0.291291 0.708709 0.208709 O\n0.208709 0.291291 0.708709 O\n0.708709 0.208709 0.291291 O\n0.791291 0.791291 0.791291 O\n0.304070 0.304070 0.304070 O\n0.195930 0.695930 0.804070 O\n0.804070 0.195930 0.695930 O\n0.695930 0.804070 0.195930 O\n0.451392 0.928521 0.116492 O\n0.116492 0.451392 0.928521 O\n0.928521 0.116492 0.451392 O\n0.571479 0.883508 0.951392 O\n0.616492 0.048608 0.071479 O\n0.071479 0.616492 0.048608 O\n0.383508 0.548608 0.428521 O\n0.883508 0.951392 0.571479 O\n0.428521 0.383508 0.548608 O\n0.951392 0.571479 0.883508 O\n0.548608 0.428521 0.383508 O\n0.048608 0.071479 0.616492 O\n0.299055 0.135260 0.174710 O\n0.174710 0.299055 0.135260 O\n0.135260 0.174710 0.299055 O\n0.364740 0.825290 0.799055 O\n0.674710 0.200945 0.864740 O\n0.864740 0.674710 0.200945 O\n0.325290 0.700945 0.635260 O\n0.825290 0.799055 0.364740 O\n0.635260 0.325290 0.700945 O\n0.799055 0.364740 0.825290 O\n0.700945 0.635260 0.325290 O\n0.200945 0.864740 0.674710 O\n0.256331 0.905608 0.286844 O\n0.286844 0.256331 0.905608 O\n0.905608 0.286844 0.256331 O\n0.594392 0.713156 0.756331 O\n0.786844 0.243669 0.094392 O\n0.094392 0.786844 0.243669 O\n0.213156 0.743669 0.405608 O\n0.713156 0.756331 0.594392 O\n0.405608 0.213156 0.743669 O\n0.756331 0.594392 0.713156 O\n0.743669 0.405608 0.213156 O\n0.243669 0.094392 0.786844 O\n0.484435 0.050343 0.348992 O\n0.348992 0.484435 0.050343 O\n0.050343 0.348992 0.484435 O\n0.449657 0.651008 0.984435 O\n0.848992 0.015565 0.949657 O\n0.949657 0.848992 0.015565 O\n0.151008 0.515565 0.550343 O\n0.651008 0.984435 0.449657 O\n0.550343 0.151008 0.515565 O\n0.984435 0.449657 0.651008 O\n0.515565 0.550343 0.151008 O\n0.015565 0.949657 0.848992 O\n0.498076 0.240004 0.126763 O\n0.126763 0.498076 0.240004 O\n0.240004 0.126763 0.498076 O\n0.259996 0.873237 0.998076 O\n0.626763 0.001924 0.759996 O\n0.759996 0.626763 0.001924 O\n0.373237 0.501924 0.740004 O\n0.873237 0.998076 0.259996 O\n0.740004 0.373237 0.501924 O\n0.998076 0.259996 0.873237 O\n0.501924 0.740004 0.373237 O\n0.001924 0.759996 0.626763 O\n",
"nsites": 152,
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"elements": [
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"P",
"H",
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],
"chemical_system": "H-Na-O-P-Zn",
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"density_atomic": 0.08619613789571835,
"volume": 1763.4200755478435,
"volume_molar": 6.986555206551939,
"formula_full": "Na24 Zn12 P16 H24 O76",
"formula_reduced": "Na6Zn3P4H6O19",
"formula_anonymous": "A3B4C6D6E19",
"energy": -926.05355328,
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"total_magnetization": 2.8e-06,
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"updated_at": "2021-11-28T01:37:53.885000Z",
"spacegroup": 198
},
{
"id": "mp-1204288",
"created_at": "2022-09-04T14:39:11.273620Z",
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"nsites": 152,
"nelements": 4,
"elements": [
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"H",
"C",
"N"
],
"chemical_system": "Al-C-H-N",
"density": 0.9877685117365504,
"density_atomic": 0.09649285949242031,
"volume": 1575.246093851534,
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"formula_full": "Al8 H96 C24 N24",
"formula_reduced": "AlH12(CN)3",
"formula_anonymous": "AB3C3D12",
"energy": -810.48687678,
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"updated_at": "2021-11-28T01:34:35.813000Z",
"spacegroup": 15
},
{
"id": "mp-1196754",
"created_at": "2022-09-04T14:44:20.887797Z",
"structure_string": "Rb16 Mo20 H16 Se8 O92\n1.0\n24.194657 0.000000 0.000000\n0.000000 10.359551 0.000000\n0.000000 5.940021 10.021182\nRb Mo H Se O\n16 20 16 8 92\ndirect\n0.891502 0.856580 0.048765 Rb\n0.608498 0.856580 0.548765 Rb\n0.108498 0.143420 0.951235 Rb\n0.391502 0.143420 0.451235 Rb\n0.754361 0.591100 0.975790 Rb\n0.745639 0.591100 0.475790 Rb\n0.245639 0.408900 0.024210 Rb\n0.254361 0.408900 0.524210 Rb\n0.577347 0.635583 0.287058 Rb\n0.922653 0.635583 0.787058 Rb\n0.422653 0.364417 0.712942 Rb\n0.077347 0.364417 0.212942 Rb\n0.537143 0.322317 0.178989 Rb\n0.962857 0.322317 0.678989 Rb\n0.462857 0.677683 0.821011 Rb\n0.037143 0.677683 0.321011 Rb\n0.604485 0.794539 0.915328 Mo\n0.895515 0.794539 0.415328 Mo\n0.395515 0.205461 0.084672 Mo\n0.104485 0.205461 0.584672 Mo\n0.708269 0.915161 0.040100 Mo\n0.791731 0.915161 0.540100 Mo\n0.291731 0.084839 0.959900 Mo\n0.208269 0.084839 0.459900 Mo\n0.696082 0.299645 0.899649 Mo\n0.803918 0.299645 0.399649 Mo\n0.303918 0.700355 0.100351 Mo\n0.196082 0.700355 0.600351 Mo\n0.587000 0.426505 0.675951 Mo\n0.913000 0.426505 0.175951 Mo\n0.413000 0.573495 0.324049 Mo\n0.087000 0.573495 0.824049 Mo\n0.539887 0.139766 0.633577 Mo\n0.960113 0.139766 0.133577 Mo\n0.460113 0.860234 0.366423 Mo\n0.039887 0.860234 0.866423 Mo\n0.848629 0.167068 0.765987 H\n0.651371 0.167068 0.265987 H\n0.151371 0.832932 0.234013 H\n0.348629 0.832932 0.734013 H\n0.854134 0.047031 0.725712 H\n0.645866 0.047031 0.225712 H\n0.145866 0.952969 0.274288 H\n0.354134 0.952969 0.774288 H\n0.628988 0.286071 0.404469 H\n0.871012 0.286071 0.904469 H\n0.371012 0.713929 0.595531 H\n0.128988 0.713929 0.095531 H\n0.672824 0.386323 0.298100 H\n0.827176 0.386323 0.798100 H\n0.327176 0.613677 0.701900 H\n0.172824 0.613677 0.201900 H\n0.687430 0.139065 0.686210 Se\n0.812570 0.139065 0.186210 Se\n0.312570 0.860935 0.313790 Se\n0.187430 0.860935 0.813790 Se\n0.567215 0.088064 0.982696 Se\n0.932785 0.088064 0.482696 Se\n0.432785 0.911936 0.017304 Se\n0.067215 0.911936 0.517304 Se\n0.634750 0.141156 0.588367 O\n0.865250 0.141156 0.088367 O\n0.365250 0.858844 0.411633 O\n0.134750 0.858844 0.911633 O\n0.672041 0.291353 0.705024 O\n0.827959 0.291353 0.205024 O\n0.327959 0.708647 0.294976 O\n0.172041 0.708647 0.794976 O\n0.872757 0.086847 0.775726 O\n0.627243 0.086847 0.275726 O\n0.127243 0.913153 0.224274 O\n0.372757 0.913153 0.724274 O\n0.667606 0.986420 0.842828 O\n0.832394 0.986420 0.342828 O\n0.332394 0.013580 0.157172 O\n0.167606 0.013580 0.657172 O\n0.556196 0.912142 0.012854 O\n0.943804 0.912142 0.512854 O\n0.443804 0.087858 0.987146 O\n0.056196 0.087858 0.487146 O\n0.638016 0.087566 0.012645 O\n0.861984 0.087566 0.512645 O\n0.361984 0.912434 0.987355 O\n0.138016 0.912434 0.487355 O\n0.563523 0.189542 0.806110 O\n0.936477 0.189542 0.306110 O\n0.436477 0.810458 0.193890 O\n0.063523 0.810458 0.693890 O\n0.699598 0.306632 0.046113 O\n0.800402 0.306632 0.546113 O\n0.300402 0.693368 0.953887 O\n0.199598 0.693368 0.453887 O\n0.737739 0.121141 0.944653 O\n0.762261 0.121141 0.444653 O\n0.262261 0.878859 0.055347 O\n0.237739 0.878859 0.555347 O\n0.559722 0.931451 0.761619 O\n0.940278 0.931451 0.261619 O\n0.440278 0.068549 0.238381 O\n0.059722 0.068549 0.738381 O\n0.557003 0.350895 0.564535 O\n0.942997 0.350895 0.064535 O\n0.442997 0.649105 0.435465 O\n0.057003 0.649105 0.935465 O\n0.623108 0.578189 0.545559 O\n0.876892 0.578189 0.045559 O\n0.376892 0.421811 0.454441 O\n0.123108 0.421811 0.954441 O\n0.654033 0.762049 0.060949 O\n0.845967 0.762049 0.560949 O\n0.345967 0.237951 0.939051 O\n0.154033 0.237951 0.439051 O\n0.534442 0.141202 0.483503 O\n0.965558 0.141202 0.983503 O\n0.465558 0.858798 0.516497 O\n0.034442 0.858798 0.016497 O\n0.556602 0.649621 0.007170 O\n0.943398 0.649621 0.507170 O\n0.443398 0.350379 0.992830 O\n0.056602 0.350379 0.492830 O\n0.528635 0.510522 0.698705 O\n0.971365 0.510522 0.198705 O\n0.471365 0.489478 0.301295 O\n0.028635 0.489478 0.801295 O\n0.625386 0.398989 0.833575 O\n0.874614 0.398989 0.333575 O\n0.374614 0.601011 0.166425 O\n0.125386 0.601011 0.666425 O\n0.644052 0.719471 0.838343 O\n0.855948 0.719471 0.338343 O\n0.355948 0.280529 0.161657 O\n0.144052 0.280529 0.661657 O\n0.470474 0.134334 0.677013 O\n0.029526 0.134334 0.177013 O\n0.529526 0.865666 0.322987 O\n0.970474 0.865666 0.822987 O\n0.745944 0.433898 0.799170 O\n0.754056 0.433898 0.299170 O\n0.254056 0.566102 0.200830 O\n0.245944 0.566102 0.700830 O\n0.768648 0.835549 0.021761 O\n0.731352 0.835549 0.521761 O\n0.231352 0.164451 0.978239 O\n0.268648 0.164451 0.478239 O\n0.708867 0.868342 0.206970 O\n0.791133 0.868342 0.706970 O\n0.291133 0.131658 0.793030 O\n0.208867 0.131658 0.293030 O\n0.633433 0.360010 0.308611 O\n0.866567 0.360010 0.808611 O\n0.366567 0.639990 0.691389 O\n0.133433 0.639990 0.191389 O\n",
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"elements": [
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"O"
],
"chemical_system": "H-Mo-O-Rb-Se",
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"volume_molar": 9.951456902339888,
"formula_full": "Rb16 Mo20 H16 Se8 O92",
"formula_reduced": "Rb4Mo5H4Se2O23",
"formula_anonymous": "A2B4C4D5E23",
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"updated_at": "2021-11-28T01:36:40.628000Z",
"spacegroup": 14
},
{
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{
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{
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"elements": [
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{
"id": "mp-683946",
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"structure_string": "Mg76 Ir76\n1.0\n8.146734 -9.297413 0.000000\n8.146734 9.297413 0.000000\n0.000000 0.000000 16.905914\nMg Ir\n76 76\ndirect\n0.391642 0.641717 0.830451 Mg\n0.840072 0.105085 0.837427 Mg\n0.169291 0.625427 0.405425 Mg\n0.330709 0.874573 0.905425 Mg\n0.702292 0.965423 0.231150 Mg\n0.548834 0.548834 0.934222 Mg\n0.762340 0.762340 0.997375 Mg\n0.246801 0.246801 0.823652 Mg\n0.209336 0.454965 0.061269 Mg\n0.202292 0.465423 0.268850 Mg\n0.394915 0.659928 0.337427 Mg\n0.374573 0.830709 0.594575 Mg\n0.539202 0.997282 0.835041 Mg\n0.830709 0.374573 0.594575 Mg\n0.797708 0.534577 0.731150 Mg\n0.105085 0.840072 0.837427 Mg\n0.816406 0.360002 0.075135 Mg\n0.683594 0.139998 0.575135 Mg\n0.951166 0.951166 0.434222 Mg\n0.894915 0.159928 0.162573 Mg\n0.358283 0.608358 0.169549 Mg\n0.790664 0.545035 0.938731 Mg\n0.454965 0.209336 0.061269 Mg\n0.669291 0.125427 0.094575 Mg\n0.237660 0.237660 0.002625 Mg\n0.502718 0.960798 0.335041 Mg\n0.960798 0.502718 0.335041 Mg\n0.340072 0.605085 0.662573 Mg\n0.316406 0.860002 0.424865 Mg\n0.437704 0.437704 0.567542 Mg\n0.545035 0.790664 0.938731 Mg\n0.045035 0.290664 0.561269 Mg\n0.954965 0.709336 0.438731 Mg\n0.085146 0.085146 0.265325 Mg\n0.914854 0.914854 0.734675 Mg\n0.139998 0.683594 0.575135 Mg\n0.034577 0.297708 0.768850 Mg\n0.639998 0.183594 0.924865 Mg\n0.562296 0.562296 0.432458 Mg\n0.874573 0.330709 0.905425 Mg\n0.002718 0.460798 0.164959 Mg\n0.709336 0.954965 0.438731 Mg\n0.659928 0.394915 0.337427 Mg\n0.262340 0.262340 0.502625 Mg\n0.141717 0.891642 0.669549 Mg\n0.746801 0.746801 0.676348 Mg\n0.048834 0.048834 0.565778 Mg\n0.451166 0.451166 0.065778 Mg\n0.608358 0.358283 0.169549 Mg\n0.039202 0.497282 0.664959 Mg\n0.360002 0.816406 0.075135 Mg\n0.497282 0.039202 0.664959 Mg\n0.860002 0.316406 0.424865 Mg\n0.534577 0.797708 0.731150 Mg\n0.858283 0.108358 0.330451 Mg\n0.625427 0.169291 0.405425 Mg\n0.753199 0.753199 0.176348 Mg\n0.108358 0.858283 0.330451 Mg\n0.125427 0.669291 0.094575 Mg\n0.997282 0.539202 0.835041 Mg\n0.737660 0.737660 0.497375 Mg\n0.460798 0.002718 0.164959 Mg\n0.641717 0.391642 0.830451 Mg\n0.465423 0.202292 0.268850 Mg\n0.183594 0.639998 0.924865 Mg\n0.605085 0.340072 0.662573 Mg\n0.937704 0.937704 0.932458 Mg\n0.159928 0.894915 0.162573 Mg\n0.414854 0.414854 0.765325 Mg\n0.062296 0.062296 0.067542 Mg\n0.965423 0.702292 0.231150 Mg\n0.585146 0.585146 0.234675 Mg\n0.290664 0.045035 0.561269 Mg\n0.297708 0.034577 0.768850 Mg\n0.891642 0.141717 0.669549 Mg\n0.253199 0.253199 0.323652 Mg\n0.823630 0.959929 0.086998 Ir\n0.625267 0.769123 0.337759 Ir\n0.616125 0.884813 0.087583 Ir\n0.706270 0.981586 0.713998 Ir\n0.959929 0.823630 0.086998 Ir\n0.793730 0.518414 0.213998 Ir\n0.829561 0.329561 0.250000 Ir\n0.676370 0.540071 0.586998 Ir\n0.874733 0.730877 0.837759 Ir\n0.769123 0.625267 0.337759 Ir\n0.334642 0.334642 0.170025 Ir\n0.883875 0.615187 0.587583 Ir\n0.637266 0.362734 0.500000 Ir\n0.323050 0.823050 0.750000 Ir\n0.170439 0.670439 0.750000 Ir\n0.874153 0.125847 0.500000 Ir\n0.295097 0.017305 0.042170 Ir\n0.318597 0.452053 0.915856 Ir\n0.625847 0.374153 0.000000 Ir\n0.862734 0.137266 0.000000 Ir\n0.517305 0.795097 0.457830 Ir\n0.125847 0.874153 0.500000 Ir\n0.931928 0.931928 0.217999 Ir\n0.834642 0.834642 0.329975 Ir\n0.116125 0.384813 0.412417 Ir\n0.383875 0.115187 0.912417 Ir\n0.452053 0.318597 0.915856 Ir\n0.952053 0.818597 0.584144 Ir\n0.540071 0.676370 0.586998 Ir\n0.018414 0.293730 0.286002 Ir\n0.181403 0.047947 0.415856 Ir\n0.676950 0.176950 0.250000 Ir\n0.047947 0.181403 0.415856 Ir\n0.000000 0.500000 0.500000 Ir\n0.165358 0.165358 0.670025 Ir\n0.431928 0.431928 0.282001 Ir\n0.681403 0.547947 0.084144 Ir\n0.665358 0.665358 0.829975 Ir\n0.547947 0.681403 0.084144 Ir\n0.040071 0.176370 0.913002 Ir\n0.730877 0.874733 0.837759 Ir\n0.204903 0.482695 0.542170 Ir\n0.323630 0.459929 0.413002 Ir\n0.293730 0.018414 0.286002 Ir\n0.795097 0.517305 0.457830 Ir\n0.176950 0.676950 0.250000 Ir\n0.481586 0.206270 0.786002 Ir\n0.125267 0.269123 0.162241 Ir\n0.329561 0.829561 0.250000 Ir\n0.230877 0.374733 0.662241 Ir\n0.017305 0.295097 0.042170 Ir\n0.615187 0.883875 0.587583 Ir\n0.884813 0.616125 0.087583 Ir\n0.982695 0.704903 0.957830 Ir\n0.374733 0.230877 0.662241 Ir\n0.000000 0.500000 0.000000 Ir\n0.500000 0.000000 0.000000 Ir\n0.115187 0.383875 0.912417 Ir\n0.981586 0.706270 0.713998 Ir\n0.384813 0.116125 0.412417 Ir\n0.482695 0.204903 0.542170 Ir\n0.068072 0.068072 0.782001 Ir\n0.206270 0.481586 0.786002 Ir\n0.459929 0.323630 0.413002 Ir\n0.704903 0.982695 0.957830 Ir\n0.818597 0.952053 0.584144 Ir\n0.137266 0.862734 0.000000 Ir\n0.362734 0.637266 0.500000 Ir\n0.518414 0.793730 0.213998 Ir\n0.500000 0.000000 0.500000 Ir\n0.176370 0.040071 0.913002 Ir\n0.374153 0.625847 0.000000 Ir\n0.670439 0.170439 0.750000 Ir\n0.823050 0.323050 0.750000 Ir\n0.568072 0.568072 0.717999 Ir\n0.269123 0.125267 0.162241 Ir\n",
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"elements": [
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"density": 10.669655793345468,
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"formula_full": "Mg76 Ir76",
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"updated_at": "2021-11-28T01:38:03.519000Z",
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{
"id": "mp-1203956",
"created_at": "2022-09-04T14:42:17.974894Z",
"structure_string": "Mn4 Sn4 H64 C24 S12 O44\n1.0\n10.052437 0.000000 0.000000\n0.000000 10.836910 0.000000\n-1.789229 0.000000 16.087479\nMn Sn H C S O\n4 4 64 24 12 44\ndirect\n0.899311 0.727938 0.801637 Mn\n0.100689 0.227938 0.698363 Mn\n0.100689 0.272062 0.198363 Mn\n0.899311 0.772062 0.301637 Mn\n0.314248 0.748453 0.582334 Sn\n0.685752 0.248453 0.917666 Sn\n0.685752 0.251547 0.417666 Sn\n0.314248 0.751547 0.082334 Sn\n0.807626 0.974449 0.822641 H\n0.192374 0.474449 0.677359 H\n0.192374 0.025551 0.177359 H\n0.807626 0.525551 0.322641 H\n0.964518 0.963252 0.850606 H\n0.035482 0.463252 0.649394 H\n0.035482 0.036748 0.149394 H\n0.964518 0.536748 0.350606 H\n0.009734 0.772095 0.962369 H\n0.990266 0.272095 0.537631 H\n0.990266 0.227905 0.037631 H\n0.009734 0.727905 0.462369 H\n0.901773 0.666876 0.976961 H\n0.098227 0.166876 0.523039 H\n0.098227 0.333124 0.023039 H\n0.901773 0.833124 0.476961 H\n0.645422 0.668923 0.861064 H\n0.354578 0.168923 0.638936 H\n0.354578 0.331077 0.138936 H\n0.645422 0.831077 0.361064 H\n0.611950 0.729395 0.772601 H\n0.388050 0.229395 0.727399 H\n0.388050 0.270605 0.227399 H\n0.611950 0.770605 0.272601 H\n0.016863 0.494608 0.780903 H\n0.983137 0.994608 0.719097 H\n0.983137 0.505392 0.219097 H\n0.016863 0.005392 0.280903 H\n0.944649 0.487646 0.863788 H\n0.055351 0.987646 0.636212 H\n0.055351 0.512354 0.136212 H\n0.944649 0.012354 0.363788 H\n0.856183 0.656091 0.632919 H\n0.143817 0.156091 0.867081 H\n0.143817 0.343909 0.367081 H\n0.856183 0.843909 0.132919 H\n0.829984 0.800850 0.629803 H\n0.170016 0.300850 0.870197 H\n0.170016 0.199150 0.370197 H\n0.829984 0.699150 0.129803 H\n0.389938 0.005445 0.405912 H\n0.610062 0.505445 0.094088 H\n0.610062 0.994555 0.594088 H\n0.389938 0.494555 0.905912 H\n0.283503 0.948074 0.776814 H\n0.716497 0.448074 0.723186 H\n0.716497 0.051926 0.223186 H\n0.283503 0.551926 0.276814 H\n0.354191 0.817262 0.831081 H\n0.645809 0.317262 0.668919 H\n0.645809 0.182738 0.168919 H\n0.354191 0.682738 0.331081 H\n0.267637 0.376039 0.520473 H\n0.732363 0.876039 0.979527 H\n0.732363 0.623961 0.479527 H\n0.267637 0.123961 0.020473 H\n0.373324 0.470191 0.465647 H\n0.626676 0.970191 0.034353 H\n0.626676 0.529809 0.534353 H\n0.373324 0.029809 0.965647 H\n0.274435 0.889456 0.366309 H\n0.725565 0.389456 0.133691 H\n0.725565 0.110544 0.633691 H\n0.274435 0.610544 0.866309 H\n0.314855 0.851842 0.769311 C\n0.685145 0.351842 0.730689 C\n0.685145 0.148158 0.230689 C\n0.314855 0.648158 0.269311 C\n0.186975 0.781297 0.741025 C\n0.813025 0.281297 0.758975 C\n0.813025 0.218703 0.258975 C\n0.186975 0.718703 0.241025 C\n0.299366 0.471479 0.511125 C\n0.700634 0.971479 0.988875 C\n0.700634 0.528521 0.488875 C\n0.299366 0.028521 0.011125 C\n0.177015 0.541814 0.472001 C\n0.822985 0.041814 0.027999 C\n0.822985 0.458186 0.527999 C\n0.177015 0.958186 0.972001 C\n0.330822 0.926226 0.423128 C\n0.669178 0.426226 0.076872 C\n0.669178 0.073774 0.576872 C\n0.330822 0.573774 0.923128 C\n0.225870 0.974484 0.476021 C\n0.774130 0.474484 0.023979 C\n0.774130 0.025516 0.523979 C\n0.225870 0.525516 0.976021 C\n0.447995 0.848730 0.701917 S\n0.552005 0.348730 0.798083 S\n0.552005 0.151270 0.298083 S\n0.447995 0.651270 0.201917 S\n0.377987 0.529525 0.610164 S\n0.622013 0.029525 0.889836 S\n0.622013 0.470475 0.389836 S\n0.377987 0.970475 0.110164 S\n0.447551 0.809978 0.468437 S\n0.552449 0.309978 0.031563 S\n0.552449 0.190022 0.531563 S\n0.447551 0.690022 0.968437 S\n0.160572 0.742436 0.665822 O\n0.839428 0.242436 0.834178 O\n0.839428 0.257564 0.334178 O\n0.160572 0.757564 0.165822 O\n0.108187 0.765462 0.795387 O\n0.891813 0.265462 0.704613 O\n0.891813 0.234538 0.204613 O\n0.108187 0.734538 0.295387 O\n0.155872 0.653046 0.496662 O\n0.844128 0.153046 0.003338 O\n0.844128 0.346954 0.503338 O\n0.155872 0.846954 0.996662 O\n0.102217 0.488127 0.415771 O\n0.897783 0.988127 0.084229 O\n0.897783 0.511873 0.584229 O\n0.102217 0.011873 0.915771 O\n0.198789 0.914435 0.541117 O\n0.801211 0.414435 0.958883 O\n0.801211 0.085565 0.458883 O\n0.198789 0.585565 0.041117 O\n0.165367 0.072296 0.452391 O\n0.834633 0.572296 0.047609 O\n0.834633 0.927704 0.547609 O\n0.165367 0.427704 0.952391 O\n0.891471 0.937313 0.806539 O\n0.108529 0.437313 0.693461 O\n0.108529 0.062687 0.193461 O\n0.891471 0.562687 0.306539 O\n0.925064 0.732654 0.937951 O\n0.074936 0.232654 0.562049 O\n0.074936 0.267346 0.062049 O\n0.925064 0.767346 0.437951 O\n0.684752 0.691718 0.810772 O\n0.315248 0.191718 0.689228 O\n0.315248 0.308282 0.189228 O\n0.684752 0.808282 0.310772 O\n0.942901 0.527989 0.809597 O\n0.057099 0.027989 0.690403 O\n0.057099 0.472011 0.190403 O\n0.942901 0.972011 0.309597 O\n0.831529 0.727881 0.666315 O\n0.168471 0.227881 0.833685 O\n0.168471 0.272119 0.333685 O\n0.831529 0.772119 0.166315 O\n",
"nsites": 152,
"nelements": 6,
"elements": [
"Mn",
"Sn",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-H-Mn-O-S-Sn",
"density": 2.0239885040995644,
"density_atomic": 0.08673188161692781,
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"volume_molar": 6.943399183472383,
"formula_full": "Mn4 Sn4 H64 C24 S12 O44",
"formula_reduced": "MnSnH16C6S3O11",
"formula_anonymous": "ABC3D6E11F16",
"energy": -917.25923379,
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"updated_at": "2021-11-28T01:35:33.549000Z",
"spacegroup": 14
},
{
"id": "mp-604583",
"created_at": "2022-09-04T14:42:15.347504Z",
"structure_string": "Rb8 H40 C56 S8 O40\n1.0\n7.235979 0.000000 0.000000\n0.000000 10.539015 0.000000\n0.000000 0.000000 25.933097\nRb H C S O\n8 40 56 8 40\ndirect\n0.187363 0.877338 0.472731 Rb\n0.312637 0.377338 0.527269 Rb\n0.812637 0.622662 0.972731 Rb\n0.312637 0.877338 0.972731 Rb\n0.812637 0.122662 0.527269 Rb\n0.187363 0.377338 0.027269 Rb\n0.687363 0.622662 0.472731 Rb\n0.687363 0.122662 0.027269 Rb\n0.869491 0.757541 0.252460 H\n0.987912 0.671110 0.610973 H\n0.411774 0.434635 0.768195 H\n0.688883 0.763920 0.333940 H\n0.378562 0.114561 0.792295 H\n0.588226 0.565365 0.231805 H\n0.411774 0.934635 0.731805 H\n0.088226 0.434635 0.268195 H\n0.487912 0.328890 0.889027 H\n0.130509 0.742459 0.752460 H\n0.369491 0.742459 0.252460 H\n0.987912 0.171110 0.889027 H\n0.369491 0.242459 0.247540 H\n0.088226 0.934635 0.231805 H\n0.621438 0.385439 0.292295 H\n0.311117 0.736080 0.833940 H\n0.487912 0.828890 0.610973 H\n0.311117 0.236080 0.666060 H\n0.911774 0.065365 0.768195 H\n0.878562 0.885439 0.707705 H\n0.911774 0.565365 0.731805 H\n0.512088 0.171110 0.389027 H\n0.878562 0.385439 0.792295 H\n0.121438 0.114561 0.292295 H\n0.130509 0.242459 0.747540 H\n0.630509 0.257541 0.747540 H\n0.188883 0.736080 0.333940 H\n0.811117 0.263920 0.666060 H\n0.588226 0.065365 0.268195 H\n0.869491 0.257541 0.247540 H\n0.630509 0.757541 0.752460 H\n0.012088 0.328890 0.389027 H\n0.811117 0.763920 0.833940 H\n0.688883 0.263920 0.166060 H\n0.188883 0.236080 0.166060 H\n0.621438 0.885439 0.207705 H\n0.012088 0.828890 0.110973 H\n0.378562 0.614561 0.707705 H\n0.512088 0.671110 0.110973 H\n0.121438 0.614561 0.207705 H\n0.113488 0.162960 0.720930 C\n0.427958 0.458218 0.348183 C\n0.025634 0.353214 0.885529 C\n0.508063 0.064206 0.232552 C\n0.974366 0.646786 0.114471 C\n0.785346 0.340187 0.175110 C\n0.285346 0.159813 0.175110 C\n0.386512 0.162960 0.220930 C\n0.214654 0.159813 0.675110 C\n0.473439 0.537569 0.698443 C\n0.194323 0.558889 0.859512 C\n0.113488 0.662960 0.779070 C\n0.572042 0.041782 0.848183 C\n0.427958 0.958218 0.151817 C\n0.474366 0.853214 0.114471 C\n0.974366 0.146786 0.385529 C\n0.973439 0.462431 0.801557 C\n0.491937 0.435794 0.732552 C\n0.474366 0.353214 0.385529 C\n0.613488 0.837040 0.779070 C\n0.526561 0.962431 0.198443 C\n0.508063 0.564206 0.267448 C\n0.008063 0.935794 0.267448 C\n0.072042 0.958218 0.651817 C\n0.714654 0.840187 0.824890 C\n0.991937 0.564206 0.767448 C\n0.886512 0.837040 0.279070 C\n0.008063 0.435794 0.232552 C\n0.025634 0.853214 0.614471 C\n0.526561 0.462431 0.301557 C\n0.026561 0.537569 0.198443 C\n0.694323 0.941111 0.859512 C\n0.694323 0.441111 0.640488 C\n0.525634 0.646786 0.614471 C\n0.805677 0.941111 0.359512 C\n0.305677 0.058889 0.140488 C\n0.072042 0.458218 0.848183 C\n0.026561 0.037569 0.301557 C\n0.613488 0.337040 0.720930 C\n0.214654 0.659813 0.824890 C\n0.785346 0.840187 0.324890 C\n0.714654 0.340187 0.675110 C\n0.927958 0.541782 0.151817 C\n0.473439 0.037569 0.801557 C\n0.572042 0.541782 0.651817 C\n0.194323 0.058889 0.640488 C\n0.973439 0.962431 0.698443 C\n0.491937 0.935794 0.767448 C\n0.386512 0.662960 0.279070 C\n0.991937 0.064206 0.732552 C\n0.305677 0.558889 0.359512 C\n0.805677 0.441111 0.140488 C\n0.525634 0.146786 0.885529 C\n0.886512 0.337040 0.220930 C\n0.285346 0.659813 0.324890 C\n0.927958 0.041782 0.348183 C\n0.165920 0.563698 0.417186 S\n0.334080 0.563698 0.917186 S\n0.665920 0.436302 0.082814 S\n0.334080 0.063698 0.582814 S\n0.834080 0.936302 0.917186 S\n0.165920 0.063698 0.082814 S\n0.665920 0.936302 0.417186 S\n0.834080 0.436302 0.582814 S\n0.985209 0.347455 0.593192 O\n0.537885 0.261714 0.864222 O\n0.472521 0.126486 0.929777 O\n0.972521 0.873514 0.570223 O\n0.527479 0.373514 0.429777 O\n0.400334 0.932262 0.573907 O\n0.286166 0.105492 0.040498 O\n0.485209 0.652545 0.906808 O\n0.286166 0.605492 0.459502 O\n0.599666 0.067738 0.426093 O\n0.514791 0.347455 0.093192 O\n0.713834 0.894508 0.959502 O\n0.027479 0.626486 0.070223 O\n0.514791 0.847455 0.406808 O\n0.962115 0.261714 0.364222 O\n0.027479 0.126486 0.429777 O\n0.462115 0.238286 0.364222 O\n0.713834 0.394508 0.540498 O\n0.786166 0.894508 0.459502 O\n0.014791 0.152545 0.093192 O\n0.985209 0.847455 0.906808 O\n0.099666 0.932262 0.073907 O\n0.213834 0.105492 0.540498 O\n0.527479 0.873514 0.070223 O\n0.537885 0.761714 0.635778 O\n0.037885 0.238286 0.864222 O\n0.900334 0.067738 0.926093 O\n0.786166 0.394508 0.040498 O\n0.037885 0.738286 0.635778 O\n0.485209 0.152545 0.593192 O\n0.462115 0.738286 0.135778 O\n0.014791 0.652545 0.406808 O\n0.962115 0.761714 0.135778 O\n0.472521 0.626486 0.570223 O\n0.900334 0.567738 0.573907 O\n0.400334 0.432262 0.926093 O\n0.599666 0.567738 0.073907 O\n0.213834 0.605492 0.959502 O\n0.099666 0.432262 0.426093 O\n0.972521 0.373514 0.929777 O\n",
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],
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"formula_full": "Rb8 H40 C56 S8 O40",
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},
{
"id": "mp-704101",
"created_at": "2022-09-04T14:46:56.835531Z",
"structure_string": "Mn16 C60 S16 O60\n1.0\n15.693284 0.000000 0.000000\n0.000000 9.421961 0.000000\n0.000000 1.899091 18.325886\nMn C S O\n16 60 16 60\ndirect\n0.612112 0.772418 0.882738 Mn\n0.387888 0.227582 0.117262 Mn\n0.112112 0.227582 0.617262 Mn\n0.555033 0.955593 0.258068 Mn\n0.528641 0.269390 0.391085 Mn\n0.141939 0.703757 0.309564 Mn\n0.055033 0.044407 0.241932 Mn\n0.887888 0.772418 0.382738 Mn\n0.358061 0.703757 0.809564 Mn\n0.971359 0.269390 0.891085 Mn\n0.444967 0.044407 0.741932 Mn\n0.471359 0.730610 0.608915 Mn\n0.944967 0.955593 0.758068 Mn\n0.641939 0.296243 0.190436 Mn\n0.858061 0.296243 0.690436 Mn\n0.028641 0.730610 0.108915 Mn\n0.883077 0.441674 0.620887 C\n0.200126 0.788322 0.379695 C\n0.052672 0.886732 0.773694 C\n0.028184 0.431370 0.910845 C\n0.028605 0.228294 0.543419 C\n0.598600 0.572021 0.881192 C\n0.265787 0.604674 0.781574 C\n0.318320 0.224534 0.201154 C\n0.116923 0.558326 0.379113 C\n0.137095 0.647224 0.102604 C\n0.906991 0.783313 0.798998 C\n0.093009 0.216687 0.201002 C\n0.098600 0.427979 0.618808 C\n0.862905 0.352776 0.897396 C\n0.702753 0.739686 0.946972 C\n0.471395 0.228294 0.043419 C\n0.872005 0.971161 0.386654 C\n0.406991 0.216687 0.701002 C\n0.035921 0.799283 0.012235 C\n0.971395 0.771706 0.456581 C\n0.700126 0.211678 0.120305 C\n0.627995 0.971161 0.886654 C\n0.535921 0.200717 0.487765 C\n0.447328 0.886732 0.273694 C\n0.073684 0.097904 0.332808 C\n0.076065 0.174621 0.885230 C\n0.799874 0.211678 0.620305 C\n0.528184 0.568630 0.589155 C\n0.528605 0.771706 0.956581 C\n0.616923 0.441674 0.120887 C\n0.765787 0.395326 0.718426 C\n0.202753 0.260314 0.553028 C\n0.372005 0.028839 0.113346 C\n0.299874 0.788322 0.879695 C\n0.401400 0.427979 0.118808 C\n0.797247 0.739686 0.446972 C\n0.423935 0.174621 0.385230 C\n0.971816 0.568630 0.089155 C\n0.964079 0.200717 0.987765 C\n0.926316 0.902096 0.667192 C\n0.181680 0.224534 0.701154 C\n0.734213 0.395326 0.218426 C\n0.426316 0.097904 0.832808 C\n0.681680 0.775466 0.798846 C\n0.127995 0.028839 0.613346 C\n0.471816 0.431370 0.410845 C\n0.637095 0.352776 0.397396 C\n0.297247 0.260314 0.053028 C\n0.383077 0.558326 0.879113 C\n0.923935 0.825379 0.114770 C\n0.947328 0.113268 0.226306 C\n0.362905 0.647224 0.602604 C\n0.573684 0.902096 0.167192 C\n0.818320 0.775466 0.298846 C\n0.593009 0.783313 0.298998 C\n0.901400 0.572021 0.381192 C\n0.576065 0.825379 0.614770 C\n0.234213 0.604674 0.281574 C\n0.552672 0.113268 0.726306 C\n0.464079 0.799283 0.512235 C\n0.474739 0.646536 0.735543 S\n0.007465 0.816709 0.299070 S\n0.025261 0.646536 0.235543 S\n0.819399 0.092077 0.773806 S\n0.507465 0.183291 0.200930 S\n0.180601 0.907923 0.226194 S\n0.492535 0.816709 0.799070 S\n0.525261 0.353464 0.264457 S\n0.974739 0.353464 0.764457 S\n0.992535 0.183291 0.700930 S\n0.319399 0.907923 0.726194 S\n0.680601 0.092077 0.273806 S\n0.401692 0.943260 0.637372 S\n0.901692 0.056740 0.862628 S\n0.098308 0.943260 0.137372 S\n0.598308 0.056740 0.362628 S\n0.959532 0.154752 0.048538 O\n0.796020 0.401509 0.904262 O\n0.613014 0.670543 0.325596 O\n0.409920 0.132323 0.890291 O\n0.525918 0.227473 0.001521 O\n0.909920 0.867677 0.609709 O\n0.906709 0.449921 0.381989 O\n0.641099 0.883333 0.614454 O\n0.264483 0.837355 0.926744 O\n0.566580 0.469153 0.575829 O\n0.358901 0.116667 0.385546 O\n0.379350 0.840095 0.285235 O\n0.277897 0.225362 0.253305 O\n0.222103 0.225362 0.753305 O\n0.759938 0.719650 0.986217 O\n0.974082 0.227473 0.501521 O\n0.296020 0.598491 0.595738 O\n0.386986 0.329457 0.674404 O\n0.722103 0.774638 0.746695 O\n0.764483 0.162645 0.573256 O\n0.040468 0.845248 0.951462 O\n0.459532 0.845248 0.451462 O\n0.707138 0.460589 0.734858 O\n0.620650 0.159905 0.714765 O\n0.792862 0.460589 0.234858 O\n0.093291 0.550079 0.618011 O\n0.105090 0.467423 0.426083 O\n0.406709 0.550079 0.118011 O\n0.292862 0.539411 0.265142 O\n0.894910 0.532577 0.573917 O\n0.359895 0.910019 0.107069 O\n0.777897 0.774638 0.246695 O\n0.141099 0.116667 0.885546 O\n0.590080 0.867677 0.109709 O\n0.066580 0.530847 0.924171 O\n0.640105 0.089981 0.892931 O\n0.259938 0.280350 0.513783 O\n0.474082 0.772527 0.998479 O\n0.433420 0.530847 0.424171 O\n0.113014 0.329457 0.174404 O\n0.879350 0.159905 0.214765 O\n0.240062 0.280350 0.013783 O\n0.203980 0.598491 0.095738 O\n0.886986 0.670543 0.825596 O\n0.859895 0.089981 0.392931 O\n0.933420 0.469153 0.075829 O\n0.090080 0.132323 0.390291 O\n0.703980 0.401509 0.404262 O\n0.540468 0.154752 0.548538 O\n0.735517 0.162645 0.073256 O\n0.394910 0.467423 0.926083 O\n0.140105 0.910019 0.607069 O\n0.207138 0.539411 0.765142 O\n0.235517 0.837355 0.426744 O\n0.025918 0.772527 0.498479 O\n0.593291 0.449921 0.881989 O\n0.740062 0.719650 0.486217 O\n0.120650 0.840095 0.785235 O\n0.605090 0.532577 0.073917 O\n0.858901 0.883333 0.114454 O\n",
"nsites": 152,
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"elements": [
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],
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"density": 1.882967139007817,
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"formula_full": "Mn16 C60 S16 O60",
"formula_reduced": "Mn4C15S4O15",
"formula_anonymous": "A4B4C15D15",
"energy": -1174.21008829,
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"updated_at": "2021-11-28T01:37:46.699000Z",
"spacegroup": 14
},
{
"id": "mp-1178063",
"created_at": "2022-09-04T14:42:10.387770Z",
"structure_string": "Li16 Cr16 S24 O96\n1.0\n8.844395 0.000000 0.000000\n0.000000 8.871099 0.000000\n0.000000 0.000000 24.605481\nLi Cr S O\n16 16 24 96\ndirect\n0.038407 0.622244 0.290784 Li\n0.038407 0.877756 0.790784 Li\n0.142149 0.931850 0.009358 Li\n0.142149 0.568150 0.509358 Li\n0.357851 0.068150 0.509358 Li\n0.357851 0.431850 0.009358 Li\n0.461593 0.122244 0.290784 Li\n0.461593 0.377756 0.790784 Li\n0.538407 0.622244 0.209216 Li\n0.538407 0.877756 0.709216 Li\n0.642149 0.568150 0.990642 Li\n0.642149 0.931850 0.490642 Li\n0.857851 0.431850 0.490642 Li\n0.857851 0.068150 0.990642 Li\n0.961593 0.122244 0.209216 Li\n0.961593 0.377756 0.709216 Li\n0.006824 0.403015 0.065946 Cr\n0.006824 0.096985 0.565946 Cr\n0.997264 0.794663 0.180331 Cr\n0.997264 0.705337 0.680331 Cr\n0.502736 0.294663 0.180331 Cr\n0.502736 0.205337 0.680331 Cr\n0.493176 0.596985 0.565946 Cr\n0.493176 0.903015 0.065946 Cr\n0.506824 0.403015 0.434054 Cr\n0.506824 0.096985 0.934054 Cr\n0.497264 0.705337 0.819669 Cr\n0.497264 0.794663 0.319669 Cr\n0.002736 0.294663 0.319669 Cr\n0.002736 0.205337 0.819669 Cr\n0.993176 0.903015 0.434054 Cr\n0.993176 0.596985 0.934054 Cr\n0.144127 0.945752 0.296058 S\n0.144127 0.554248 0.796058 S\n0.146204 0.251397 0.445112 S\n0.146204 0.248603 0.945112 S\n0.192631 0.097427 0.115256 S\n0.192631 0.402573 0.615256 S\n0.307369 0.597427 0.115256 S\n0.307369 0.902573 0.615256 S\n0.353796 0.751397 0.445112 S\n0.353796 0.748603 0.945112 S\n0.355873 0.445752 0.296058 S\n0.355873 0.054248 0.796058 S\n0.644127 0.554248 0.703942 S\n0.644127 0.945752 0.203942 S\n0.646204 0.251397 0.054888 S\n0.646204 0.248603 0.554888 S\n0.692631 0.097427 0.384744 S\n0.692631 0.402573 0.884744 S\n0.807369 0.597427 0.384744 S\n0.807369 0.902573 0.884744 S\n0.853796 0.751397 0.054888 S\n0.853796 0.748603 0.554888 S\n0.855873 0.445752 0.203942 S\n0.855873 0.054248 0.703942 S\n0.063060 0.383761 0.465878 O\n0.063060 0.116239 0.965878 O\n0.080019 0.090324 0.275864 O\n0.080019 0.409676 0.775864 O\n0.082244 0.106806 0.469508 O\n0.082244 0.393194 0.969508 O\n0.089030 0.909434 0.350666 O\n0.089030 0.590566 0.850666 O\n0.094392 0.195511 0.081608 O\n0.094392 0.304489 0.581608 O\n0.094972 0.820446 0.258306 O\n0.094972 0.679554 0.758306 O\n0.094587 0.016740 0.154995 O\n0.094587 0.483260 0.654995 O\n0.136647 0.240172 0.385535 O\n0.136647 0.259828 0.885535 O\n0.188075 0.456521 0.294840 O\n0.188075 0.043479 0.794840 O\n0.190026 0.682027 0.143945 O\n0.190026 0.817973 0.643945 O\n0.192813 0.759621 0.463178 O\n0.192813 0.740379 0.963178 O\n0.236367 0.013829 0.576455 O\n0.236367 0.486171 0.076455 O\n0.263633 0.513829 0.576455 O\n0.263633 0.986171 0.076455 O\n0.307187 0.240379 0.963178 O\n0.307187 0.259621 0.463178 O\n0.309974 0.182027 0.143945 O\n0.309974 0.317973 0.643945 O\n0.311925 0.956521 0.294840 O\n0.311925 0.543479 0.794840 O\n0.363353 0.740172 0.385535 O\n0.363353 0.759828 0.885535 O\n0.405413 0.983260 0.654995 O\n0.405413 0.516740 0.154995 O\n0.405028 0.320446 0.258306 O\n0.405028 0.179554 0.758306 O\n0.405608 0.695511 0.081608 O\n0.405608 0.804489 0.581608 O\n0.410970 0.090566 0.850666 O\n0.410970 0.409434 0.350666 O\n0.417756 0.893194 0.969508 O\n0.417756 0.606806 0.469508 O\n0.419981 0.590324 0.275864 O\n0.419981 0.909676 0.775864 O\n0.436940 0.616239 0.965878 O\n0.436940 0.883761 0.465878 O\n0.563060 0.383761 0.034122 O\n0.563060 0.116239 0.534122 O\n0.580019 0.090324 0.224136 O\n0.580019 0.409676 0.724136 O\n0.582244 0.106806 0.030492 O\n0.582244 0.393194 0.530492 O\n0.589030 0.590566 0.649334 O\n0.589030 0.909434 0.149334 O\n0.594392 0.195511 0.418392 O\n0.594392 0.304489 0.918392 O\n0.594972 0.820446 0.241694 O\n0.594972 0.679554 0.741694 O\n0.594587 0.016740 0.345005 O\n0.594587 0.483260 0.845005 O\n0.636647 0.240172 0.114465 O\n0.636647 0.259828 0.614465 O\n0.688075 0.456521 0.205160 O\n0.688075 0.043479 0.705160 O\n0.690026 0.682027 0.356055 O\n0.690026 0.817973 0.856055 O\n0.692813 0.759621 0.036822 O\n0.692813 0.740379 0.536822 O\n0.736367 0.486171 0.423545 O\n0.736367 0.013829 0.923545 O\n0.763633 0.986171 0.423545 O\n0.763633 0.513829 0.923545 O\n0.807187 0.259621 0.036822 O\n0.807187 0.240379 0.536822 O\n0.809974 0.182027 0.356055 O\n0.809974 0.317973 0.856055 O\n0.811925 0.543479 0.705160 O\n0.811925 0.956521 0.205160 O\n0.863353 0.740172 0.114465 O\n0.863353 0.759828 0.614465 O\n0.905413 0.516740 0.345005 O\n0.905413 0.983260 0.845005 O\n0.905028 0.320446 0.241694 O\n0.905028 0.179554 0.741694 O\n0.905608 0.695511 0.418392 O\n0.905608 0.804489 0.918392 O\n0.910970 0.409434 0.149334 O\n0.910970 0.090566 0.649334 O\n0.917756 0.606806 0.030492 O\n0.917756 0.893194 0.530492 O\n0.919981 0.590324 0.224136 O\n0.919981 0.909676 0.724136 O\n0.936940 0.616239 0.534122 O\n0.936940 0.883761 0.034122 O\n",
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"elements": [
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],
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"formula_full": "Li16 Cr16 S24 O96",
"formula_reduced": "Li2Cr2(SO4)3",
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"updated_at": "2021-11-28T01:35:37.733000Z",
"spacegroup": 61
}
]
}