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{
"id": "mp-568798",
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"structure_string": "Ca56 Mn4 Sb44\n1.0\n-8.410867 8.410867 11.112134\n8.410867 -8.410867 11.112134\n8.410867 8.410867 -11.112134\nCa Mn Sb\n56 4 44\ndirect\n0.745718 0.527337 0.866608 Ca\n0.245718 0.379110 0.218381 Ca\n0.777337 0.495718 0.366608 Ca\n0.277337 0.910729 0.281619 Ca\n0.004282 0.722663 0.633392 Ca\n0.504282 0.870890 0.281619 Ca\n0.972663 0.754282 0.133392 Ca\n0.472663 0.339271 0.218381 Ca\n0.160729 0.027337 0.781619 Ca\n0.660729 0.879110 0.133392 Ca\n0.629110 0.995718 0.718381 Ca\n0.129110 0.410729 0.633392 Ca\n0.589271 0.222663 0.718381 Ca\n0.089271 0.370890 0.366608 Ca\n0.120890 0.254282 0.781619 Ca\n0.620890 0.839271 0.866608 Ca\n0.894393 0.998272 0.149568 Ca\n0.394393 0.244825 0.896120 Ca\n0.248272 0.644393 0.649568 Ca\n0.748272 0.098704 0.603880 Ca\n0.855607 0.251728 0.350432 Ca\n0.355607 0.005175 0.603880 Ca\n0.501728 0.605607 0.850432 Ca\n0.001728 0.151296 0.896120 Ca\n0.348704 0.498272 0.103880 Ca\n0.848704 0.744825 0.850432 Ca\n0.494825 0.144393 0.396120 Ca\n0.994825 0.598704 0.350432 Ca\n0.401296 0.751728 0.396120 Ca\n0.901296 0.505175 0.649568 Ca\n0.255175 0.105607 0.103880 Ca\n0.755175 0.651296 0.149568 Ca\n0.978667 0.375000 0.103667 Ca\n0.478667 0.375000 0.603667 Ca\n0.625000 0.728667 0.603667 Ca\n0.125000 0.521333 0.896333 Ca\n0.771333 0.875000 0.396333 Ca\n0.271333 0.875000 0.896333 Ca\n0.625000 0.228667 0.103667 Ca\n0.125000 0.021333 0.396333 Ca\n0.123133 0.603110 0.162220 Ca\n0.623133 0.460912 0.520023 Ca\n0.853110 0.873133 0.662220 Ca\n0.353110 0.690890 0.979977 Ca\n0.626867 0.646890 0.337780 Ca\n0.126867 0.789088 0.979977 Ca\n0.896890 0.376867 0.837780 Ca\n0.396890 0.559110 0.520023 Ca\n0.940890 0.103110 0.479977 Ca\n0.440890 0.960912 0.837780 Ca\n0.710912 0.373133 0.020023 Ca\n0.210912 0.190890 0.337780 Ca\n0.809110 0.146890 0.020023 Ca\n0.309110 0.289088 0.662220 Ca\n0.039088 0.876867 0.479977 Ca\n0.539088 0.059110 0.162220 Ca\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.886002 0.886002 0.272003 Sb\n0.386002 0.113998 0.000000 Sb\n0.136002 0.636002 0.772003 Sb\n0.636002 0.863998 0.500000 Sb\n0.863998 0.363998 0.227997 Sb\n0.363998 0.136002 0.500000 Sb\n0.613998 0.613998 0.727997 Sb\n0.113998 0.386002 0.000000 Sb\n0.174647 0.818111 0.367104 Sb\n0.674647 0.307542 0.356535 Sb\n0.068111 0.924647 0.867104 Sb\n0.568111 0.701007 0.143465 Sb\n0.575353 0.431889 0.132896 Sb\n0.075353 0.942458 0.143465 Sb\n0.681889 0.325353 0.632896 Sb\n0.181889 0.548993 0.356535 Sb\n0.951007 0.318111 0.643465 Sb\n0.451007 0.807542 0.632896 Sb\n0.557542 0.424647 0.856535 Sb\n0.057542 0.201007 0.132896 Sb\n0.798993 0.931889 0.856535 Sb\n0.298993 0.442458 0.867104 Sb\n0.192458 0.825353 0.643465 Sb\n0.692458 0.048993 0.367104 Sb\n0.957917 0.604561 0.906385 Sb\n0.457917 0.551531 0.353355 Sb\n0.854561 0.707917 0.406385 Sb\n0.354561 0.948176 0.146645 Sb\n0.792083 0.645439 0.593615 Sb\n0.292083 0.698469 0.146645 Sb\n0.895439 0.542083 0.093615 Sb\n0.395439 0.301824 0.353355 Sb\n0.198176 0.104561 0.646645 Sb\n0.698176 0.051531 0.093615 Sb\n0.801531 0.207917 0.853355 Sb\n0.301531 0.448176 0.593615 Sb\n0.551824 0.145439 0.853355 Sb\n0.051824 0.198469 0.406385 Sb\n0.948469 0.042083 0.646645 Sb\n0.448469 0.801824 0.906385 Sb\n0.750000 0.750000 0.000000 Sb\n0.250000 0.250000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n",
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"volume_molar": 18.207761476647573,
"formula_full": "Ca56 Mn4 Sb44",
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"formula_anonymous": "AB11C14",
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"spacegroup": 142
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{
"id": "mp-568343",
"created_at": "2022-09-04T14:41:25.463493Z",
"structure_string": "K4 Pr24 Os4 I40\n1.0\n13.860018 0.000000 0.000000\n0.000000 14.334863 0.000000\n0.000000 0.000000 15.828941\nK Pr Os I\n4 24 4 40\ndirect\n0.750000 0.485427 0.441032 K\n0.250000 0.985427 0.058968 K\n0.250000 0.514573 0.558968 K\n0.750000 0.014573 0.941032 K\n0.106446 0.380702 0.058073 Pr\n0.893554 0.880702 0.441927 Pr\n0.250000 0.612588 0.984950 Pr\n0.106446 0.119298 0.558073 Pr\n0.750000 0.387412 0.015050 Pr\n0.392201 0.615698 0.203154 Pr\n0.893554 0.619298 0.941927 Pr\n0.607799 0.384302 0.796846 Pr\n0.892201 0.115698 0.296846 Pr\n0.750000 0.611585 0.723957 Pr\n0.107799 0.884302 0.703154 Pr\n0.750000 0.112588 0.515050 Pr\n0.606446 0.619298 0.941927 Pr\n0.250000 0.111585 0.776043 Pr\n0.392201 0.884302 0.703154 Pr\n0.393554 0.380702 0.058073 Pr\n0.107799 0.615698 0.203154 Pr\n0.393554 0.119298 0.558073 Pr\n0.892201 0.384302 0.796846 Pr\n0.250000 0.388415 0.276043 Pr\n0.750000 0.888415 0.223957 Pr\n0.250000 0.887412 0.484950 Pr\n0.606446 0.880702 0.441927 Pr\n0.607799 0.115698 0.296846 Pr\n0.750000 0.501176 0.871168 Os\n0.250000 0.001176 0.628832 Os\n0.250000 0.498824 0.128832 Os\n0.750000 0.998824 0.371168 Os\n0.417099 0.497100 0.877068 I\n0.910776 0.763784 0.787488 I\n0.076751 0.750786 0.038345 I\n0.250000 0.231999 0.967958 I\n0.423249 0.750786 0.038345 I\n0.250000 0.774853 0.280787 I\n0.082901 0.497100 0.877068 I\n0.750000 0.225147 0.719213 I\n0.750000 0.274853 0.219213 I\n0.250000 0.268001 0.467958 I\n0.910776 0.736216 0.287488 I\n0.410776 0.236216 0.212512 I\n0.914413 0.496957 0.621662 I\n0.417099 0.002900 0.377068 I\n0.582901 0.997100 0.622932 I\n0.082901 0.002900 0.377068 I\n0.585587 0.003043 0.121662 I\n0.089224 0.236216 0.212512 I\n0.576751 0.249214 0.961655 I\n0.750000 0.731999 0.532042 I\n0.914413 0.003043 0.121662 I\n0.414413 0.503043 0.378338 I\n0.410776 0.263784 0.712512 I\n0.917099 0.502900 0.122932 I\n0.414413 0.996957 0.878338 I\n0.585587 0.496957 0.621662 I\n0.750000 0.768001 0.032042 I\n0.589224 0.763784 0.787488 I\n0.589224 0.736216 0.287488 I\n0.076751 0.749214 0.538345 I\n0.923249 0.249214 0.961655 I\n0.423249 0.749214 0.538345 I\n0.917099 0.997100 0.622932 I\n0.085587 0.996957 0.878338 I\n0.089224 0.263784 0.712512 I\n0.250000 0.725147 0.780787 I\n0.923249 0.250786 0.461655 I\n0.085587 0.503043 0.378338 I\n0.582901 0.502900 0.122932 I\n0.576751 0.250786 0.461655 I\n",
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"updated_at": "2021-11-28T01:35:22.872000Z",
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{
"id": "mp-556068",
"created_at": "2022-09-04T14:43:24.140187Z",
"structure_string": "Si24 O48\n1.0\n-9.230261 9.230261 9.230261\n9.230261 -9.230261 9.230261\n9.230261 9.230261 -9.230261\nSi O\n24 48\ndirect\n0.424293 0.120885 0.696591 Si\n0.424293 0.696591 0.120885 Si\n0.879115 0.303409 0.575707 Si\n0.120885 0.424293 0.696591 Si\n0.424293 0.303409 0.727702 Si\n0.303409 0.575707 0.879115 Si\n0.303409 0.879115 0.575707 Si\n0.696591 0.575707 0.272298 Si\n0.303409 0.727702 0.424293 Si\n0.879115 0.575707 0.303409 Si\n0.696591 0.120885 0.424293 Si\n0.696591 0.424293 0.120885 Si\n0.575707 0.272298 0.696591 Si\n0.424293 0.727702 0.303409 Si\n0.727702 0.424293 0.303409 Si\n0.272298 0.696591 0.575707 Si\n0.575707 0.879115 0.303409 Si\n0.696591 0.272298 0.575707 Si\n0.575707 0.303409 0.879115 Si\n0.575707 0.696591 0.272298 Si\n0.727702 0.303409 0.424293 Si\n0.272298 0.575707 0.696591 Si\n0.303409 0.424293 0.727702 Si\n0.120885 0.696591 0.424293 Si\n0.647404 0.000000 0.352596 O\n0.351762 0.851762 0.500000 O\n0.322037 0.677963 0.500000 O\n0.677963 0.500000 0.322037 O\n0.352596 0.352596 0.705191 O\n0.322037 0.822037 0.644073 O\n0.705191 0.352596 0.352596 O\n0.822037 0.177963 0.500000 O\n0.355927 0.677963 0.177963 O\n0.851762 0.500000 0.351762 O\n0.500000 0.822037 0.177963 O\n0.177963 0.822037 0.500000 O\n0.648238 0.148238 0.500000 O\n0.822037 0.500000 0.177963 O\n0.647404 0.352596 0.000000 O\n0.000000 0.352596 0.647404 O\n0.500000 0.322037 0.677963 O\n0.647404 0.294809 0.647404 O\n0.351762 0.500000 0.851762 O\n0.500000 0.648238 0.148238 O\n0.822037 0.644073 0.322037 O\n0.677963 0.177963 0.355927 O\n0.677963 0.355927 0.177963 O\n0.644073 0.322037 0.822037 O\n0.352596 0.000000 0.647404 O\n0.500000 0.677963 0.322037 O\n0.500000 0.851762 0.351762 O\n0.177963 0.355927 0.677963 O\n0.322037 0.644073 0.822037 O\n0.644073 0.822037 0.322037 O\n0.177963 0.500000 0.822037 O\n0.294809 0.647404 0.647404 O\n0.647404 0.647404 0.294809 O\n0.000000 0.647404 0.352596 O\n0.352596 0.705191 0.352596 O\n0.355927 0.177963 0.677963 O\n0.177963 0.677963 0.355927 O\n0.677963 0.322037 0.500000 O\n0.322037 0.500000 0.677963 O\n0.500000 0.177963 0.822037 O\n0.648238 0.500000 0.148238 O\n0.500000 0.351762 0.851762 O\n0.822037 0.322037 0.644073 O\n0.851762 0.351762 0.500000 O\n0.148238 0.500000 0.648238 O\n0.148238 0.648238 0.500000 O\n0.500000 0.148238 0.648238 O\n0.352596 0.647404 0.000000 O\n",
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{
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{
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"structure_string": "K24 Cd24 Te36\n1.0\n16.051397 0.000000 0.000000\n0.000000 13.497927 0.000000\n0.000000 1.142194 14.522745\nK Cd Te\n24 24 36\ndirect\n0.961341 0.142518 0.560648 K\n0.770281 0.733787 0.267993 K\n0.024577 0.642832 0.046457 K\n0.054917 0.980632 0.122588 K\n0.526492 0.474822 0.145234 K\n0.554917 0.019368 0.377412 K\n0.473508 0.525178 0.854766 K\n0.026492 0.525178 0.354766 K\n0.524577 0.357168 0.453543 K\n0.529618 0.247684 0.766834 K\n0.229719 0.266213 0.732007 K\n0.538659 0.142518 0.060648 K\n0.475423 0.642832 0.546457 K\n0.029618 0.752316 0.733166 K\n0.945083 0.019368 0.877412 K\n0.270281 0.266213 0.232007 K\n0.970382 0.247684 0.266834 K\n0.975423 0.357168 0.953543 K\n0.729719 0.733787 0.767993 K\n0.470382 0.752316 0.233166 K\n0.973508 0.474822 0.645234 K\n0.461341 0.857482 0.939352 K\n0.445083 0.980632 0.622588 K\n0.038659 0.857482 0.439352 K\n0.246274 0.681177 0.886525 Cd\n0.791308 0.631373 0.019336 Cd\n0.291308 0.368627 0.480664 Cd\n0.253726 0.681177 0.386525 Cd\n0.750225 0.177557 0.904537 Cd\n0.729844 0.442778 0.318682 Cd\n0.309447 0.137655 0.990876 Cd\n0.270156 0.557222 0.681318 Cd\n0.770156 0.442778 0.818682 Cd\n0.290707 0.008395 0.322831 Cd\n0.229844 0.557222 0.181318 Cd\n0.209293 0.008395 0.822831 Cd\n0.249775 0.822443 0.095463 Cd\n0.749775 0.177557 0.404537 Cd\n0.809447 0.862345 0.509124 Cd\n0.190553 0.137655 0.490876 Cd\n0.709293 0.991605 0.677169 Cd\n0.790707 0.991605 0.177169 Cd\n0.746274 0.318823 0.613475 Cd\n0.250225 0.822443 0.595463 Cd\n0.708692 0.631373 0.519336 Cd\n0.208692 0.368627 0.980664 Cd\n0.753726 0.318823 0.113475 Cd\n0.690553 0.862345 0.009124 Cd\n0.155085 0.509946 0.832499 Te\n0.122625 0.067497 0.325307 Te\n0.861530 0.262249 0.761505 Te\n0.888969 0.584724 0.862322 Te\n0.879462 0.670274 0.483067 Te\n0.139885 0.843920 0.932908 Te\n0.620538 0.670274 0.983067 Te\n0.111031 0.415276 0.137678 Te\n0.860115 0.156080 0.067092 Te\n0.634393 0.835430 0.560053 Te\n0.344915 0.509946 0.332499 Te\n0.638470 0.262249 0.261505 Te\n0.611031 0.584724 0.362322 Te\n0.347614 0.648135 0.050448 Te\n0.844915 0.490054 0.167501 Te\n0.365607 0.164570 0.439947 Te\n0.648773 0.013574 0.862652 Te\n0.655085 0.490054 0.667501 Te\n0.865607 0.835430 0.060053 Te\n0.361530 0.737751 0.738495 Te\n0.388969 0.415276 0.637678 Te\n0.152386 0.648135 0.550448 Te\n0.877375 0.932503 0.674693 Te\n0.622625 0.932503 0.174693 Te\n0.377375 0.067497 0.825307 Te\n0.360115 0.843920 0.432908 Te\n0.379462 0.329726 0.016933 Te\n0.120538 0.329726 0.516933 Te\n0.652386 0.351865 0.949552 Te\n0.351227 0.986426 0.137348 Te\n0.847614 0.351865 0.449552 Te\n0.639885 0.156080 0.567092 Te\n0.148773 0.986426 0.637348 Te\n0.134393 0.164570 0.939947 Te\n0.138470 0.737751 0.238495 Te\n0.851227 0.013574 0.362652 Te\n",
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{
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{
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{
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"created_at": "2022-09-04T14:39:49.079813Z",
"structure_string": "C64 Cl80\n1.0\n10.065057 0.000000 0.000000\n-0.000000 16.686246 0.000000\n0.000000 0.000000 18.809136\nC Cl\n64 80\ndirect\n0.164235 0.034875 0.336269 C\n0.835765 0.965125 0.663731 C\n0.335765 0.965125 0.836269 C\n0.835765 0.534875 0.163731 C\n0.664235 0.034875 0.163731 C\n0.164235 0.465125 0.836269 C\n0.664235 0.465125 0.663731 C\n0.335765 0.534875 0.336269 C\n0.071420 0.141694 0.248669 C\n0.928580 0.858306 0.751331 C\n0.428580 0.858306 0.748669 C\n0.928580 0.641694 0.251331 C\n0.571420 0.141694 0.251331 C\n0.071420 0.358306 0.748669 C\n0.571420 0.358306 0.751331 C\n0.428580 0.641694 0.248669 C\n0.156661 0.054824 0.131411 C\n0.843339 0.945176 0.868589 C\n0.343339 0.945176 0.631411 C\n0.843339 0.554824 0.368589 C\n0.656661 0.054824 0.368589 C\n0.156661 0.445176 0.631411 C\n0.656661 0.445176 0.868589 C\n0.343339 0.554824 0.131411 C\n0.135808 0.138352 0.122610 C\n0.864192 0.861648 0.877390 C\n0.364192 0.861648 0.622610 C\n0.864192 0.638352 0.377390 C\n0.635808 0.138352 0.377390 C\n0.135808 0.361648 0.622610 C\n0.635808 0.361648 0.877390 C\n0.364192 0.638352 0.122610 C\n0.132628 0.066206 0.261120 C\n0.867372 0.933794 0.738880 C\n0.367372 0.933794 0.761120 C\n0.867372 0.566206 0.238880 C\n0.632628 0.066206 0.238880 C\n0.132628 0.433794 0.761120 C\n0.632628 0.433794 0.738880 C\n0.367372 0.566206 0.261120 C\n0.154286 0.019381 0.199407 C\n0.845714 0.980619 0.800593 C\n0.345714 0.980619 0.699407 C\n0.845714 0.519381 0.300593 C\n0.654286 0.019381 0.300593 C\n0.154286 0.480619 0.699407 C\n0.654286 0.480619 0.800593 C\n0.345714 0.519381 0.199407 C\n0.072243 0.176947 0.180464 C\n0.927757 0.823053 0.819536 C\n0.427757 0.823053 0.680464 C\n0.927757 0.676947 0.319536 C\n0.572243 0.176947 0.319536 C\n0.072243 0.323053 0.680464 C\n0.572243 0.323053 0.819536 C\n0.427757 0.676947 0.180464 C\n0.172219 0.181859 0.053144 C\n0.827781 0.818141 0.946856 C\n0.327781 0.818141 0.553144 C\n0.827781 0.681859 0.446856 C\n0.672219 0.181859 0.446856 C\n0.172219 0.318141 0.553144 C\n0.672219 0.318141 0.946856 C\n0.327781 0.681859 0.053144 C\n0.477394 0.482389 0.371076 Cl\n0.522606 0.517611 0.628924 Cl\n0.022606 0.517611 0.871076 Cl\n0.522606 0.982389 0.128924 Cl\n0.977394 0.482389 0.128924 Cl\n0.477394 0.017611 0.871076 Cl\n0.977394 0.017611 0.628924 Cl\n0.022606 0.982389 0.371076 Cl\n0.036573 0.323762 0.492106 Cl\n0.963427 0.676238 0.507894 Cl\n0.463427 0.676238 0.992106 Cl\n0.963427 0.823762 0.007894 Cl\n0.536573 0.323762 0.007894 Cl\n0.036573 0.176238 0.992106 Cl\n0.536573 0.176238 0.507894 Cl\n0.463427 0.823762 0.492106 Cl\n0.193421 0.469790 0.338289 Cl\n0.806579 0.530210 0.661711 Cl\n0.306579 0.530210 0.838289 Cl\n0.806579 0.969790 0.161711 Cl\n0.693421 0.469790 0.161711 Cl\n0.193421 0.030210 0.838289 Cl\n0.693421 0.030210 0.661711 Cl\n0.306579 0.969790 0.338289 Cl\n0.482225 0.263423 0.331209 Cl\n0.517775 0.736577 0.668791 Cl\n0.017775 0.736577 0.831209 Cl\n0.517775 0.763423 0.168791 Cl\n0.982225 0.263423 0.168791 Cl\n0.482225 0.236577 0.831209 Cl\n0.982225 0.236577 0.668791 Cl\n0.017775 0.763423 0.331209 Cl\n0.319421 0.142744 0.012578 Cl\n0.680579 0.857256 0.987422 Cl\n0.180579 0.857256 0.512578 Cl\n0.680579 0.642744 0.487422 Cl\n0.819421 0.142744 0.487422 Cl\n0.319421 0.357256 0.512578 Cl\n0.819421 0.357256 0.987422 Cl\n0.180579 0.642744 0.012578 Cl\n0.327555 0.492846 0.059125 Cl\n0.672445 0.507154 0.940875 Cl\n0.172445 0.507154 0.559125 Cl\n0.672445 0.992846 0.440875 Cl\n0.827555 0.492846 0.440875 Cl\n0.327555 0.007154 0.559125 Cl\n0.827555 0.007154 0.940875 Cl\n0.172445 0.992846 0.059125 Cl\n0.213461 0.285599 0.067727 Cl\n0.786539 0.714401 0.932273 Cl\n0.286539 0.714401 0.567727 Cl\n0.786539 0.785599 0.432273 Cl\n0.713461 0.285599 0.432273 Cl\n0.213461 0.214401 0.567727 Cl\n0.713461 0.214401 0.932273 Cl\n0.286539 0.785599 0.067727 Cl\n0.209287 0.113312 0.396583 Cl\n0.790713 0.886688 0.603417 Cl\n0.290713 0.886688 0.896583 Cl\n0.790713 0.613312 0.103417 Cl\n0.709287 0.113312 0.103417 Cl\n0.209287 0.386688 0.896583 Cl\n0.709287 0.386688 0.603417 Cl\n0.290713 0.613312 0.396583 Cl\n0.481238 0.188946 0.186140 Cl\n0.518762 0.811054 0.813860 Cl\n0.018762 0.811054 0.686140 Cl\n0.518762 0.688946 0.313860 Cl\n0.981238 0.188946 0.313860 Cl\n0.481238 0.311054 0.686140 Cl\n0.981238 0.311054 0.813860 Cl\n0.018762 0.688946 0.186140 Cl\n0.336381 0.416668 0.204151 Cl\n0.663619 0.583332 0.795849 Cl\n0.163619 0.583332 0.704151 Cl\n0.663619 0.916668 0.295849 Cl\n0.836381 0.416668 0.295849 Cl\n0.336381 0.083332 0.704151 Cl\n0.836381 0.083332 0.795849 Cl\n0.163619 0.916668 0.204151 Cl\n",
"nsites": 144,
"nelements": 2,
"elements": [
"C",
"Cl"
],
"chemical_system": "C-Cl",
"density": 1.8949666877847637,
"density_atomic": 0.045584664711852095,
"volume": 3158.9570946774943,
"volume_molar": 13.210891860380915,
"formula_full": "C64 Cl80",
"formula_reduced": "C4Cl5",
"formula_anonymous": "A4B5",
"energy": -781.41942117,
"energy_per_atom": -5.426523758125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -732.29942117,
"band_gap": 2.4157,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.006825,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.326000Z",
"spacegroup": 61
},
{
"id": "mp-651332",
"created_at": "2022-09-04T14:44:04.248911Z",
"structure_string": "Se16 Br64\n1.0\n5.380782 -9.319788 0.000000\n5.380782 9.319788 0.000000\n0.000000 0.000000 31.501381\nSe Br\n16 64\ndirect\n0.958341 0.218227 0.913998 Se\n0.921660 0.559239 0.604981 Se\n0.259886 0.041659 0.913998 Se\n0.000000 0.000000 0.298717 Se\n0.559239 0.921660 0.104981 Se\n0.740114 0.781773 0.413998 Se\n0.218227 0.958341 0.413998 Se\n0.041659 0.259886 0.413998 Se\n0.637579 0.078340 0.604981 Se\n0.362421 0.440761 0.104981 Se\n0.000000 0.000000 0.798717 Se\n0.333333 0.666667 0.219421 Se\n0.666667 0.333333 0.719421 Se\n0.078340 0.637579 0.104981 Se\n0.440761 0.362421 0.604981 Se\n0.781773 0.740114 0.913998 Se\n0.437672 0.922372 0.560332 Br\n0.922372 0.437672 0.060332 Br\n0.484700 0.562328 0.560332 Br\n0.278411 0.861153 0.954178 Br\n0.856667 0.303230 0.658675 Br\n0.220457 0.188486 0.361329 Br\n0.991489 0.187117 0.259414 Br\n0.333333 0.666667 0.058799 Br\n0.582743 0.721589 0.954178 Br\n0.812883 0.804372 0.259414 Br\n0.008511 0.195628 0.759414 Br\n0.880744 0.495108 0.758531 Br\n0.917669 0.356368 0.861885 Br\n0.504892 0.385637 0.758531 Br\n0.811514 0.031971 0.361329 Br\n0.743444 0.924174 0.061980 Br\n0.082331 0.438698 0.361885 Br\n0.666667 0.333333 0.558799 Br\n0.899113 0.614461 0.154672 Br\n0.758496 0.167118 0.959532 Br\n0.591378 0.832882 0.459532 Br\n0.495108 0.880744 0.258531 Br\n0.515300 0.077628 0.060332 Br\n0.385637 0.504892 0.258531 Br\n0.721589 0.582743 0.454178 Br\n0.077628 0.515300 0.560332 Br\n0.643632 0.561302 0.861885 Br\n0.446563 0.143333 0.658675 Br\n0.000000 0.000000 0.461642 Br\n0.119256 0.614363 0.258531 Br\n0.100887 0.715348 0.654672 Br\n0.187117 0.991489 0.759414 Br\n0.000000 0.000000 0.961642 Br\n0.832882 0.591378 0.959532 Br\n0.356368 0.917669 0.361885 Br\n0.195628 0.008511 0.259414 Br\n0.417257 0.138847 0.454178 Br\n0.614461 0.899113 0.654672 Br\n0.303230 0.856667 0.158675 Br\n0.180730 0.256556 0.061980 Br\n0.241504 0.408622 0.459532 Br\n0.561302 0.643632 0.361885 Br\n0.284652 0.385539 0.654672 Br\n0.562328 0.484700 0.060332 Br\n0.256556 0.180730 0.561980 Br\n0.188486 0.220457 0.861329 Br\n0.438698 0.082331 0.861885 Br\n0.696770 0.553437 0.658675 Br\n0.614363 0.119256 0.758531 Br\n0.715348 0.100887 0.154672 Br\n0.143333 0.446563 0.158675 Br\n0.819270 0.075826 0.561980 Br\n0.553437 0.696770 0.158675 Br\n0.075826 0.819270 0.061980 Br\n0.385539 0.284652 0.154672 Br\n0.779543 0.968029 0.861329 Br\n0.968029 0.779543 0.361329 Br\n0.031971 0.811514 0.861329 Br\n0.167118 0.758496 0.459532 Br\n0.924174 0.743444 0.561980 Br\n0.138847 0.417257 0.954178 Br\n0.804372 0.812883 0.759414 Br\n0.861153 0.278411 0.454178 Br\n0.408622 0.241504 0.959532 Br\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Se",
"Br"
],
"chemical_system": "Br-Se",
"density": 3.351731375743245,
"density_atomic": 0.025320890045323403,
"volume": 3159.4466014742425,
"volume_molar": 23.783290197226894,
"formula_full": "Se16 Br64",
"formula_reduced": "SeBr4",
"formula_anonymous": "AB4",
"energy": -214.31182706,
"energy_per_atom": -2.67889783825,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -172.58382705999998,
"band_gap": 2.1508000000000003,
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"is_magnetic": false,
"total_magnetization": 0.0010916,
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"updated_at": "2021-11-28T01:36:24.908000Z",
"spacegroup": 159
}
]
}