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{
"id": "mp-866787",
"created_at": "2022-09-04T14:46:52.651133Z",
"structure_string": "Ca24 Sn24 S72\n1.0\n1.611635 -7.000392 0.000000\n-13.375690 -6.765074 7.067173\n-11.850916 -6.414039 -24.472395\nCa Sn S\n24 24 72\ndirect\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.938100 0.750000 0.250000 Ca\n0.061900 0.250000 0.750000 Ca\n0.241513 0.475036 0.457751 Ca\n0.174299 0.024964 0.042249 Ca\n0.758487 0.524964 0.542249 Ca\n0.825701 0.975036 0.957751 Ca\n0.469896 0.149975 0.424746 Ca\n0.044617 0.350025 0.075254 Ca\n0.530104 0.850025 0.575254 Ca\n0.955383 0.649975 0.924746 Ca\n0.376182 0.564472 0.315907 Ca\n0.256561 0.935528 0.184093 Ca\n0.623818 0.435528 0.684093 Ca\n0.743439 0.064472 0.815907 Ca\n0.503357 0.853799 0.876118 Ca\n0.233275 0.646201 0.623882 Ca\n0.496643 0.146201 0.123882 Ca\n0.766725 0.353799 0.376118 Ca\n0.397454 0.950576 0.725156 Ca\n0.073186 0.549424 0.774844 Ca\n0.602546 0.049424 0.274844 Ca\n0.926814 0.450576 0.225156 Ca\n0.439727 0.294169 0.282035 Sn\n0.015931 0.205831 0.217965 Sn\n0.560273 0.705831 0.717965 Sn\n0.984069 0.794169 0.782035 Sn\n0.586014 0.561120 0.860417 Sn\n0.007551 0.938880 0.639583 Sn\n0.413986 0.438880 0.139583 Sn\n0.992449 0.061120 0.360417 Sn\n0.231582 0.122092 0.887395 Sn\n0.241068 0.377908 0.612605 Sn\n0.768418 0.877908 0.112605 Sn\n0.758932 0.622092 0.387395 Sn\n0.635963 0.863719 0.401606 Sn\n0.901289 0.636281 0.098394 Sn\n0.364037 0.136281 0.598394 Sn\n0.098711 0.363719 0.901606 Sn\n0.277388 0.743489 0.015819 Sn\n0.036695 0.756511 0.484181 Sn\n0.722612 0.256511 0.984181 Sn\n0.963305 0.243489 0.515819 Sn\n0.611508 0.348810 0.827226 Sn\n0.787543 0.151190 0.672774 Sn\n0.388492 0.651190 0.172774 Sn\n0.212457 0.848810 0.327226 Sn\n0.308925 0.334191 0.406743 S\n0.049858 0.165809 0.093257 S\n0.691075 0.665810 0.593257 S\n0.950142 0.834190 0.906743 S\n0.595719 0.406933 0.292050 S\n0.294701 0.093067 0.207950 S\n0.404281 0.593067 0.707950 S\n0.705299 0.906933 0.792050 S\n0.068722 0.410521 0.318226 S\n0.797470 0.089479 0.181774 S\n0.931278 0.589479 0.681774 S\n0.202530 0.910521 0.818226 S\n0.565761 0.631762 0.940354 S\n0.137877 0.868238 0.559646 S\n0.434239 0.368238 0.059646 S\n0.862123 0.131762 0.440354 S\n0.156188 0.677573 0.825790 S\n0.659551 0.822427 0.674210 S\n0.843812 0.322427 0.174210 S\n0.340449 0.177573 0.325790 S\n0.728086 0.690759 0.790740 S\n0.209585 0.809241 0.709260 S\n0.271914 0.309241 0.209260 S\n0.790415 0.190759 0.290740 S\n0.397811 0.148092 0.783078 S\n0.328982 0.351908 0.716922 S\n0.602189 0.851908 0.216922 S\n0.671018 0.648092 0.283078 S\n0.060794 0.004080 0.865615 S\n0.930490 0.495920 0.634385 S\n0.939206 0.995920 0.134385 S\n0.069510 0.504080 0.365615 S\n0.660595 0.010708 0.372217 S\n0.043521 0.489292 0.127783 S\n0.339405 0.989292 0.627783 S\n0.956479 0.510708 0.872217 S\n0.739401 0.886380 0.485587 S\n0.111368 0.613620 0.014413 S\n0.260599 0.113620 0.514413 S\n0.888632 0.386380 0.985587 S\n0.228937 0.910496 0.405380 S\n0.544813 0.589504 0.094620 S\n0.771063 0.089504 0.594620 S\n0.455187 0.410496 0.905380 S\n0.008976 0.888291 0.034266 S\n0.931532 0.611709 0.465734 S\n0.991024 0.111709 0.965734 S\n0.068468 0.388291 0.534266 S\n0.221775 0.761061 0.923621 S\n0.906457 0.738939 0.576379 S\n0.778225 0.238939 0.076379 S\n0.093543 0.261061 0.423621 S\n0.727921 0.805951 0.956649 S\n0.490521 0.694049 0.543351 S\n0.272079 0.194049 0.043351 S\n0.509479 0.305951 0.456649 S\n0.825434 0.219199 0.840051 S\n0.884684 0.280801 0.659949 S\n0.174566 0.780801 0.159949 S\n0.115316 0.719199 0.340051 S\n0.298275 0.380406 0.790841 S\n0.469521 0.119594 0.709159 S\n0.701725 0.619594 0.209159 S\n0.530479 0.880406 0.290841 S\n0.812493 0.417352 0.770025 S\n-0.000130 0.082648 0.729975 S\n0.187507 0.582648 0.229975 S\n0.000130 0.917352 0.270025 S\n0.521986 0.011628 0.905764 S\n0.439379 0.488372 0.594236 S\n0.478014 0.988372 0.094236 S\n0.560621 0.511628 0.405764 S\n",
"nsites": 120,
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"elements": [
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"Sn",
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],
"chemical_system": "Ca-S-Sn",
"density": 3.1581530095876613,
"density_atomic": 0.03729433329266467,
"volume": 3217.6470097563724,
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"formula_full": "Ca24 Sn24 S72",
"formula_reduced": "CaSnS3",
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"updated_at": "2021-11-28T01:37:44.315000Z",
"spacegroup": 15
},
{
"id": "mp-1196575",
"created_at": "2022-09-04T14:44:13.798396Z",
"structure_string": "H64 C16 S8 Br8 N8 O8\n1.0\n10.584065 0.000000 0.000000\n0.000000 11.005026 0.000000\n0.000000 0.000000 11.578205\nH C S Br N O\n64 16 8 8 8 8\ndirect\n0.028432 0.906243 0.233008 H\n0.471568 0.406243 0.266992 H\n0.528432 0.093757 0.266992 H\n0.971568 0.593757 0.233008 H\n0.971568 0.093757 0.766992 H\n0.528432 0.593757 0.733008 H\n0.471568 0.906243 0.733008 H\n0.028432 0.406243 0.766992 H\n0.027561 0.036689 0.320943 H\n0.472439 0.536689 0.179057 H\n0.527561 0.963311 0.179057 H\n0.972439 0.463311 0.320943 H\n0.972439 0.963311 0.679057 H\n0.527561 0.463311 0.820943 H\n0.472439 0.036689 0.820943 H\n0.027561 0.536689 0.679057 H\n0.157814 0.737990 0.393539 H\n0.342186 0.237990 0.106461 H\n0.657814 0.262010 0.106461 H\n0.842186 0.762010 0.393539 H\n0.842186 0.262010 0.606461 H\n0.657814 0.762010 0.893539 H\n0.342186 0.737990 0.893539 H\n0.157814 0.237990 0.606461 H\n0.326038 0.757689 0.365026 H\n0.173962 0.257689 0.134974 H\n0.826038 0.242311 0.134974 H\n0.673962 0.742311 0.365026 H\n0.673962 0.242311 0.634974 H\n0.826038 0.742311 0.865026 H\n0.173962 0.757689 0.865026 H\n0.326038 0.257689 0.634974 H\n0.216038 0.738510 0.245326 H\n0.283962 0.238510 0.254674 H\n0.716038 0.261490 0.254674 H\n0.783962 0.761490 0.245326 H\n0.783962 0.261490 0.754674 H\n0.716038 0.761490 0.745326 H\n0.283962 0.738510 0.745326 H\n0.216038 0.238510 0.754674 H\n0.163853 0.930682 0.527753 H\n0.336147 0.430682 0.972247 H\n0.663853 0.069318 0.972247 H\n0.836147 0.569318 0.527753 H\n0.836147 0.069318 0.472247 H\n0.663853 0.569318 0.027753 H\n0.336147 0.930682 0.027753 H\n0.163853 0.430682 0.472247 H\n0.205618 0.080243 0.470437 H\n0.294382 0.580243 0.029563 H\n0.705618 0.919757 0.029563 H\n0.794382 0.419757 0.470437 H\n0.794382 0.919757 0.529563 H\n0.705618 0.419757 0.970437 H\n0.294382 0.080243 0.970437 H\n0.205618 0.580243 0.529563 H\n0.328120 0.966429 0.494627 H\n0.171880 0.466429 0.005373 H\n0.828120 0.033571 0.005373 H\n0.671880 0.533571 0.494627 H\n0.671880 0.033571 0.505373 H\n0.828120 0.533571 0.994627 H\n0.171880 0.966429 0.994627 H\n0.328120 0.466429 0.505373 H\n0.229172 0.773182 0.333349 C\n0.270828 0.273182 0.166651 C\n0.729172 0.226818 0.166651 C\n0.770828 0.726818 0.333349 C\n0.770828 0.226818 0.666651 C\n0.729172 0.726818 0.833349 C\n0.270828 0.773182 0.833349 C\n0.229172 0.273182 0.666651 C\n0.228572 0.982858 0.472417 C\n0.271428 0.482858 0.027583 C\n0.728572 0.017142 0.027583 C\n0.771428 0.517142 0.472417 C\n0.771428 0.017142 0.527583 C\n0.728572 0.517142 0.972417 C\n0.271428 0.982858 0.972417 C\n0.228572 0.482858 0.527583 C\n0.208301 0.931943 0.329857 S\n0.291699 0.431943 0.170143 S\n0.708301 0.068057 0.170143 S\n0.791699 0.568057 0.329857 S\n0.791699 0.068057 0.670143 S\n0.708301 0.568057 0.829857 S\n0.291699 0.931943 0.829857 S\n0.208301 0.431943 0.670143 S\n0.000000 0.750000 0.073574 Br\n0.500000 0.250000 0.426426 Br\n0.000000 0.250000 0.926426 Br\n0.500000 0.750000 0.573574 Br\n0.000000 0.250000 0.389375 Br\n0.500000 0.750000 0.110625 Br\n0.000000 0.750000 0.610625 Br\n0.500000 0.250000 0.889375 Br\n0.059571 0.948191 0.307975 N\n0.440429 0.448191 0.192025 N\n0.559571 0.051809 0.192025 N\n0.940429 0.551809 0.307975 N\n0.940429 0.051809 0.692025 N\n0.559571 0.551809 0.807975 N\n0.440429 0.948191 0.807975 N\n0.059571 0.448191 0.692025 N\n0.294415 0.991983 0.250555 O\n0.205585 0.491983 0.249445 O\n0.794415 0.008017 0.249445 O\n0.705585 0.508017 0.250555 O\n0.705585 0.008017 0.749445 O\n0.794415 0.508017 0.750555 O\n0.205585 0.991983 0.750555 O\n0.294415 0.491983 0.749445 O\n",
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"elements": [
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],
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"density_atomic": 0.0830487722847788,
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"volume_molar": 7.2513302657259615,
"formula_full": "H64 C16 S8 Br8 N8 O8",
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"updated_at": "2021-11-28T01:36:28.586000Z",
"spacegroup": 60
},
{
"id": "mp-775315",
"created_at": "2022-09-04T14:42:19.732481Z",
"structure_string": "Si12 Bi18 O52\n1.0\n4.883611 -8.458662 0.000000\n4.883611 8.458662 0.000000\n0.000000 0.000000 14.098035\nSi Bi O\n12 18 52\ndirect\n0.398945 0.374373 0.625018 Si\n0.400664 0.374483 0.127682 Si\n0.024572 0.398945 0.374982 Si\n0.026182 0.400664 0.872318 Si\n0.374483 0.973818 0.872318 Si\n0.374373 0.975428 0.374982 Si\n0.625627 0.024572 0.625018 Si\n0.625517 0.026182 0.127682 Si\n0.973818 0.599336 0.127682 Si\n0.975428 0.601055 0.625018 Si\n0.599336 0.625517 0.872318 Si\n0.601055 0.625627 0.374982 Si\n0.012171 0.766809 0.373951 Bi\n0.015300 0.773178 0.873325 Bi\n0.242122 0.015300 0.126675 Bi\n0.245362 0.012171 0.626049 Bi\n0.766809 0.754638 0.626049 Bi\n0.773178 0.757878 0.126675 Bi\n0.333333 0.666667 0.240461 Bi\n0.666667 0.333333 0.021020 Bi\n0.666667 0.333333 0.470809 Bi\n0.333333 0.666667 0.978980 Bi\n0.333333 0.666667 0.529191 Bi\n0.666667 0.333333 0.759539 Bi\n0.226822 0.242122 0.873325 Bi\n0.233191 0.245362 0.373951 Bi\n0.754638 0.987829 0.373951 Bi\n0.757878 0.984700 0.873325 Bi\n0.984700 0.226822 0.126675 Bi\n0.987829 0.233191 0.626049 Bi\n0.316395 0.242307 0.213851 O\n0.337695 0.248422 0.715629 O\n0.341527 0.248220 0.534483 O\n0.343419 0.249798 0.035755 O\n0.242307 0.925912 0.786149 O\n0.248422 0.910727 0.284371 O\n0.248220 0.906693 0.465517 O\n0.249798 0.906380 0.964245 O\n0.114325 0.593032 0.369801 O\n0.163967 0.664858 0.127364 O\n0.166783 0.685636 0.623327 O\n0.122581 0.594763 0.878071 O\n0.593032 0.478707 0.630199 O\n0.594763 0.472182 0.121929 O\n0.481147 0.166783 0.376673 O\n0.664858 0.500891 0.872636 O\n0.499109 0.163967 0.872636 O\n0.093307 0.341527 0.465517 O\n0.074088 0.316395 0.786149 O\n0.089273 0.337695 0.284371 O\n0.685636 0.518853 0.376673 O\n0.093620 0.343419 0.964245 O\n0.521293 0.114325 0.630199 O\n0.527818 0.122581 0.121929 O\n0.000000 0.000000 0.121083 O\n0.000000 0.000000 0.373075 O\n0.000000 0.000000 0.626925 O\n0.000000 0.000000 0.878917 O\n0.472182 0.877419 0.878071 O\n0.478707 0.885675 0.369801 O\n0.906380 0.656581 0.035755 O\n0.314364 0.481147 0.623327 O\n0.910727 0.662305 0.715629 O\n0.925912 0.683605 0.213851 O\n0.906693 0.658473 0.534483 O\n0.500891 0.836033 0.127364 O\n0.335142 0.499109 0.127364 O\n0.518853 0.833217 0.623327 O\n0.405237 0.527818 0.878071 O\n0.406968 0.521293 0.369801 O\n0.877419 0.405237 0.121929 O\n0.833217 0.314364 0.376673 O\n0.836033 0.335142 0.872636 O\n0.885675 0.406968 0.630199 O\n0.750202 0.093620 0.035755 O\n0.751780 0.093307 0.534483 O\n0.751578 0.089273 0.715629 O\n0.757693 0.074088 0.213851 O\n0.656581 0.750202 0.964245 O\n0.658473 0.751780 0.465517 O\n0.662305 0.751578 0.284371 O\n0.683605 0.757693 0.786149 O\n",
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"elements": [
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"formula_full": "Si12 Bi18 O52",
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"spacegroup": 147
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{
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"id": "mp-1198847",
"created_at": "2022-09-04T14:40:37.610914Z",
"structure_string": "Co2 H48 C4 S4 N12 O28\n1.0\n7.717143 0.000000 0.000000\n0.000000 10.066273 0.000000\n0.000000 1.542000 11.951689\nCo H C S N O\n2 48 4 4 12 28\ndirect\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.335288 0.513890 0.035742 H\n0.835288 0.486110 0.464258 H\n0.664712 0.486110 0.964258 H\n0.164712 0.513890 0.535742 H\n0.312045 0.390062 0.964364 H\n0.812045 0.609938 0.535636 H\n0.687955 0.609938 0.035636 H\n0.187955 0.390062 0.464364 H\n0.990147 0.484076 0.231590 H\n0.490147 0.515924 0.268410 H\n0.009853 0.515924 0.768410 H\n0.509853 0.484076 0.731590 H\n0.159386 0.562848 0.181919 H\n0.659386 0.437152 0.318081 H\n0.840614 0.437152 0.818081 H\n0.340614 0.562848 0.681919 H\n0.044869 0.728293 0.869859 H\n0.544869 0.271707 0.630141 H\n0.955131 0.271707 0.130141 H\n0.455131 0.728293 0.369859 H\n0.130451 0.737838 0.988738 H\n0.630451 0.262162 0.511262 H\n0.869549 0.262162 0.011262 H\n0.369549 0.737838 0.488738 H\n0.212036 0.877934 0.280035 H\n0.712036 0.122066 0.219965 H\n0.787964 0.122066 0.719965 H\n0.287964 0.877934 0.780035 H\n0.107119 0.869117 0.408857 H\n0.607119 0.130883 0.091143 H\n0.892881 0.130883 0.591143 H\n0.392881 0.869117 0.908857 H\n0.827873 0.853741 0.123585 H\n0.327873 0.146259 0.376415 H\n0.172127 0.146259 0.876415 H\n0.672127 0.853741 0.623585 H\n0.050983 0.877763 0.117363 H\n0.550983 0.122237 0.382637 H\n0.949017 0.122237 0.882637 H\n0.449017 0.877763 0.617363 H\n0.808827 0.831948 0.417195 H\n0.308827 0.168052 0.082805 H\n0.191173 0.168052 0.582805 H\n0.691173 0.831948 0.917195 H\n0.683944 0.845275 0.294025 H\n0.183944 0.154725 0.205975 H\n0.316056 0.154725 0.705975 H\n0.816056 0.845275 0.794025 H\n0.945962 0.870681 0.272209 C\n0.445962 0.129319 0.227791 C\n0.054038 0.129319 0.727791 C\n0.554038 0.870681 0.772209 C\n0.562550 0.245499 0.871012 S\n0.062550 0.754501 0.628988 S\n0.437450 0.754501 0.128988 S\n0.937450 0.245499 0.371012 S\n0.098460 0.876484 0.323629 N\n0.598460 0.123516 0.176371 N\n0.901540 0.123516 0.676371 N\n0.401540 0.876484 0.823629 N\n0.937626 0.885891 0.159442 N\n0.437626 0.114109 0.340558 N\n0.062374 0.114109 0.840558 N\n0.562374 0.885891 0.659442 N\n0.800422 0.855629 0.332312 N\n0.300422 0.144371 0.167688 N\n0.199578 0.144371 0.667688 N\n0.699578 0.855629 0.832312 N\n0.266010 0.478742 0.977172 O\n0.766010 0.521258 0.522828 O\n0.733990 0.521258 0.022828 O\n0.233990 0.478742 0.477172 O\n0.038021 0.542153 0.165785 O\n0.538021 0.457847 0.334215 O\n0.961979 0.457847 0.834215 O\n0.461979 0.542153 0.665785 O\n0.030809 0.699841 0.951721 O\n0.530809 0.300159 0.548279 O\n0.969191 0.300159 0.048279 O\n0.469191 0.699841 0.451721 O\n0.393322 0.232337 0.931589 O\n0.893322 0.767663 0.568411 O\n0.606678 0.767663 0.068411 O\n0.106678 0.232337 0.431589 O\n0.547690 0.187149 0.763620 O\n0.047690 0.812851 0.736380 O\n0.452310 0.812851 0.236380 O\n0.952310 0.187149 0.263620 O\n0.701613 0.174818 0.941960 O\n0.201613 0.825182 0.558040 O\n0.298387 0.825182 0.058040 O\n0.798387 0.174818 0.441960 O\n0.609072 0.391624 0.845762 O\n0.109072 0.608376 0.654238 O\n0.390928 0.608376 0.154238 O\n0.890928 0.391624 0.345762 O\n",
"nsites": 98,
"nelements": 6,
"elements": [
"Co",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O-S",
"density": 1.7145031527990646,
"density_atomic": 0.10555323296658703,
"volume": 928.4414815699864,
"volume_molar": 5.705311519834086,
"formula_full": "Co2 H48 C4 S4 N12 O28",
"formula_reduced": "CoH24C2S2(N3O7)2",
"formula_anonymous": "AB2C2D6E14F24",
"energy": -575.4306645900001,
"energy_per_atom": -5.8717414754081645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -548.58666459,
"band_gap": 1.879,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9852831,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.081000Z",
"spacegroup": 14
}
]
}