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"results": [
{
"id": "mp-1196552",
"created_at": "2022-09-04T14:45:43.441208Z",
"structure_string": "H104 Os4 C24 S24 Br12 N48 O4\n1.0\n11.673583 0.000000 0.000000\n0.000000 20.740237 0.000000\n0.000000 0.000000 12.309209\nH Os C S Br N O\n104 4 24 24 12 48 4\ndirect\n0.719403 0.282343 0.799095 H\n0.780597 0.217657 0.799095 H\n0.280597 0.782343 0.700905 H\n0.219403 0.717657 0.700905 H\n0.280597 0.717657 0.200905 H\n0.219403 0.782343 0.200905 H\n0.719403 0.217657 0.299095 H\n0.780597 0.282343 0.299095 H\n0.454680 0.131758 0.386079 H\n0.045320 0.368242 0.386079 H\n0.545320 0.631758 0.113921 H\n0.954680 0.868242 0.113921 H\n0.545320 0.868242 0.613921 H\n0.954680 0.631758 0.613921 H\n0.454680 0.368242 0.886079 H\n0.045320 0.131758 0.886079 H\n0.456970 0.216079 0.398689 H\n0.043030 0.283921 0.398689 H\n0.543030 0.716079 0.101311 H\n0.956970 0.783921 0.101311 H\n0.543030 0.783921 0.601311 H\n0.956970 0.716079 0.601311 H\n0.456970 0.283921 0.898689 H\n0.043030 0.216079 0.898689 H\n0.646793 0.216408 0.624054 H\n0.853207 0.283592 0.624054 H\n0.353207 0.716408 0.875946 H\n0.146793 0.783592 0.875946 H\n0.353207 0.783592 0.375946 H\n0.146793 0.716408 0.375946 H\n0.646793 0.283592 0.124054 H\n0.853207 0.216408 0.124054 H\n0.582823 0.264626 0.521329 H\n0.917177 0.235374 0.521329 H\n0.417177 0.764626 0.978671 H\n0.082823 0.735374 0.978671 H\n0.417177 0.735374 0.478671 H\n0.082823 0.764626 0.478671 H\n0.582823 0.235374 0.021329 H\n0.917177 0.264626 0.021329 H\n0.852792 0.858665 0.482353 H\n0.647208 0.641335 0.482353 H\n0.147208 0.358665 0.017647 H\n0.352792 0.141335 0.017647 H\n0.147208 0.141335 0.517647 H\n0.352792 0.358665 0.517647 H\n0.852792 0.641335 0.982353 H\n0.647208 0.858665 0.982353 H\n0.819417 0.821360 0.357424 H\n0.680583 0.678640 0.357424 H\n0.180583 0.321360 0.142576 H\n0.319417 0.178640 0.142576 H\n0.180583 0.178640 0.642576 H\n0.319417 0.321360 0.642576 H\n0.819417 0.678640 0.857424 H\n0.680583 0.821360 0.857424 H\n0.578711 0.916202 0.298396 H\n0.921289 0.583798 0.298396 H\n0.421289 0.416202 0.201604 H\n0.078711 0.083798 0.201604 H\n0.421289 0.083798 0.701604 H\n0.078711 0.416202 0.701604 H\n0.578711 0.583798 0.798396 H\n0.921289 0.916202 0.798396 H\n0.665600 0.850790 0.258810 H\n0.834400 0.649210 0.258810 H\n0.334400 0.350790 0.241190 H\n0.165600 0.149210 0.241190 H\n0.334400 0.149210 0.741190 H\n0.165600 0.350790 0.741190 H\n0.665600 0.649210 0.758810 H\n0.834400 0.850790 0.758810 H\n0.278508 0.953343 0.625120 H\n0.221492 0.546657 0.625120 H\n0.721492 0.453343 0.874880 H\n0.778508 0.046657 0.874880 H\n0.721492 0.046657 0.374880 H\n0.778508 0.453343 0.374880 H\n0.278508 0.546657 0.125120 H\n0.221492 0.953343 0.125120 H\n0.219952 0.918419 0.740861 H\n0.280048 0.581581 0.740861 H\n0.780048 0.418419 0.759139 H\n0.719952 0.081581 0.759139 H\n0.780048 0.081581 0.259139 H\n0.719952 0.418419 0.259139 H\n0.219952 0.581581 0.240861 H\n0.280048 0.918419 0.240861 H\n0.478469 0.924738 0.893302 H\n0.021531 0.575262 0.893302 H\n0.521531 0.424738 0.606698 H\n0.978469 0.075262 0.606698 H\n0.521531 0.075262 0.106698 H\n0.978469 0.424738 0.106698 H\n0.478469 0.575262 0.393302 H\n0.021531 0.924738 0.393302 H\n0.335116 0.905906 0.900059 H\n0.164884 0.594094 0.900059 H\n0.664884 0.405906 0.599941 H\n0.835116 0.094094 0.599941 H\n0.664884 0.094094 0.099941 H\n0.835116 0.405906 0.099941 H\n0.335116 0.594094 0.400059 H\n0.164884 0.905906 0.400059 H\n0.500000 0.000000 0.500000 Os\n0.000000 0.500000 0.500000 Os\n0.500000 0.500000 0.000000 Os\n0.000000 0.000000 0.000000 Os\n0.558041 0.166746 0.506759 C\n0.941959 0.333254 0.506759 C\n0.441959 0.666746 0.993241 C\n0.058041 0.833254 0.993241 C\n0.441959 0.833254 0.493241 C\n0.058041 0.666746 0.493241 C\n0.558041 0.333254 0.006759 C\n0.941959 0.166746 0.006759 C\n0.713681 0.895514 0.399166 C\n0.786319 0.604486 0.399166 C\n0.286319 0.395514 0.100834 C\n0.213681 0.104486 0.100834 C\n0.286319 0.104486 0.600834 C\n0.213681 0.395514 0.600834 C\n0.713681 0.604486 0.899166 C\n0.786319 0.895514 0.899166 C\n0.390575 0.942637 0.751995 C\n0.109425 0.557363 0.751995 C\n0.609425 0.442637 0.748005 C\n0.890575 0.057363 0.748005 C\n0.609425 0.057363 0.248005 C\n0.890575 0.442637 0.248005 C\n0.390575 0.557363 0.251995 C\n0.109425 0.942637 0.251995 C\n0.603173 0.092761 0.557795 S\n0.896827 0.407239 0.557795 S\n0.396827 0.592761 0.942205 S\n0.103173 0.907239 0.942205 S\n0.396827 0.907239 0.442205 S\n0.103173 0.592761 0.442205 S\n0.603173 0.407239 0.057795 S\n0.896827 0.092761 0.057795 S\n0.686151 0.951499 0.501358 S\n0.813849 0.548501 0.501358 S\n0.313849 0.451499 0.998642 S\n0.186151 0.048501 0.998642 S\n0.313849 0.048501 0.498642 S\n0.186151 0.451499 0.498642 S\n0.686151 0.548501 0.001358 S\n0.813849 0.951499 0.001358 S\n0.512266 0.973993 0.692150 S\n0.987734 0.526007 0.692150 S\n0.487734 0.473993 0.807850 S\n0.012266 0.026007 0.807850 S\n0.487734 0.026007 0.307850 S\n0.012266 0.473993 0.307850 S\n0.512266 0.526007 0.192150 S\n0.987734 0.973993 0.192150 S\n0.250000 0.250000 0.297221 Br\n0.750000 0.750000 0.202779 Br\n0.750000 0.750000 0.702779 Br\n0.250000 0.250000 0.797221 Br\n0.547880 0.349599 0.408107 Br\n0.952120 0.150401 0.408107 Br\n0.452120 0.849599 0.091893 Br\n0.047880 0.650401 0.091893 Br\n0.452120 0.650401 0.591893 Br\n0.047880 0.849599 0.591893 Br\n0.547880 0.150401 0.908107 Br\n0.952120 0.349599 0.908107 Br\n0.487976 0.171976 0.422084 N\n0.012024 0.328024 0.422084 N\n0.512024 0.671976 0.077916 N\n0.987976 0.828024 0.077916 N\n0.512024 0.828024 0.577916 N\n0.987976 0.671976 0.577916 N\n0.487976 0.328024 0.922084 N\n0.012024 0.171976 0.922084 N\n0.598184 0.219549 0.555387 N\n0.901816 0.280451 0.555387 N\n0.401816 0.719549 0.944613 N\n0.098184 0.780451 0.944613 N\n0.401816 0.780451 0.444613 N\n0.098184 0.719549 0.444613 N\n0.598184 0.280451 0.055387 N\n0.901816 0.219549 0.055387 N\n0.806907 0.858431 0.411511 N\n0.693093 0.641569 0.411511 N\n0.193093 0.358431 0.088489 N\n0.306907 0.141569 0.088489 N\n0.193093 0.141569 0.588489 N\n0.306907 0.358431 0.588489 N\n0.806907 0.641569 0.911511 N\n0.693093 0.858431 0.911511 N\n0.649037 0.888107 0.311723 N\n0.850963 0.611893 0.311723 N\n0.350963 0.388107 0.188277 N\n0.149037 0.111893 0.188277 N\n0.350963 0.111893 0.688277 N\n0.149037 0.388107 0.688277 N\n0.649037 0.611893 0.811723 N\n0.850963 0.888107 0.811723 N\n0.289716 0.937266 0.702607 N\n0.210284 0.562734 0.702607 N\n0.710284 0.437266 0.797393 N\n0.789716 0.062734 0.797393 N\n0.710284 0.062734 0.297393 N\n0.789716 0.437266 0.297393 N\n0.289716 0.562734 0.202607 N\n0.210284 0.937266 0.202607 N\n0.401958 0.922038 0.854531 N\n0.098042 0.577962 0.854531 N\n0.598042 0.422038 0.645469 N\n0.901958 0.077962 0.645469 N\n0.598042 0.077962 0.145469 N\n0.901958 0.422038 0.145469 N\n0.401958 0.577962 0.354531 N\n0.098042 0.922038 0.354531 N\n0.750000 0.250000 0.749403 O\n0.250000 0.750000 0.750597 O\n0.250000 0.750000 0.250597 O\n0.750000 0.250000 0.249403 O\n",
"nsites": 220,
"nelements": 7,
"elements": [
"H",
"Os",
"C",
"S",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-H-N-O-Os-S",
"density": 2.0163095795062427,
"density_atomic": 0.07382010265663559,
"volume": 2980.2180176218503,
"volume_molar": 8.15786018073043,
"formula_full": "H104 Os4 C24 S24 Br12 N48 O4",
"formula_reduced": "H26OsC6S6Br3N12O",
"formula_anonymous": "ABC3D6E6F12G26",
"energy": -1238.18550673,
"energy_per_atom": -5.628115939681819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1223.36550673,
"band_gap": 0.1293999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.4148145,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.238000Z",
"spacegroup": 56
},
{
"id": "mp-1099892",
"created_at": "2022-09-04T14:47:30.296365Z",
"structure_string": "La24 Sm8 Cr12 Fe20 O80\n1.0\n0.001009 -0.005578 11.205510\n11.601070 -0.015383 0.000803\n-5.822930 15.993095 -5.610245\nLa Sm Cr Fe O\n24 8 12 20 80\ndirect\n0.298208 0.061507 0.611648 La\n0.302029 0.564037 0.614522 La\n0.803178 0.065667 0.613262 La\n0.801795 0.563306 0.617410 La\n0.184993 0.434830 0.385467 La\n0.181886 0.438854 0.886714 La\n0.184306 0.937229 0.384090 La\n0.686145 0.436054 0.386165 La\n0.693415 0.935011 0.388456 La\n0.686597 0.938059 0.886274 La\n0.052534 0.299187 0.113350 La\n0.052335 0.299122 0.609858 La\n0.051151 0.803056 0.616913 La\n0.548175 0.300681 0.113887 La\n0.554253 0.299703 0.612548 La\n0.548416 0.801702 0.115691 La\n0.551592 0.802638 0.615147 La\n0.440833 0.197566 0.384967 La\n0.435282 0.200124 0.886968 La\n0.433129 0.696369 0.380920 La\n0.432749 0.696281 0.884238 La\n0.938374 0.198843 0.385381 La\n0.939110 0.199754 0.887066 La\n0.933290 0.696662 0.384193 La\n0.293934 0.062850 0.112048 Sm\n0.296637 0.562921 0.112768 Sm\n0.797638 0.064354 0.115443 Sm\n0.800143 0.564490 0.113662 Sm\n0.185189 0.936441 0.887695 Sm\n0.684977 0.435877 0.887954 Sm\n0.049119 0.800047 0.114290 Sm\n0.936089 0.699774 0.886396 Sm\n0.996299 0.999055 0.002654 Cr\n0.994092 0.502883 0.999962 Cr\n0.998586 0.502665 0.500502 Cr\n0.496311 0.999442 0.001176 Cr\n0.498397 0.997467 0.498409 Cr\n0.497249 0.502815 0.001235 Cr\n0.498210 0.502009 0.499357 Cr\n0.245206 0.752606 0.002069 Cr\n0.248204 0.748639 0.499146 Cr\n0.747903 0.252251 0.002082 Cr\n0.747117 0.751090 0.001013 Cr\n0.747605 0.749358 0.500410 Cr\n0.002108 0.997982 0.499739 Fe\n0.250456 0.249375 0.999829 Fe\n0.253206 0.250123 0.498802 Fe\n0.752022 0.251297 0.499868 Fe\n0.111088 0.104845 0.249313 Fe\n0.112555 0.107184 0.752233 Fe\n0.110622 0.606230 0.246322 Fe\n0.112652 0.606781 0.751717 Fe\n0.612158 0.103577 0.250621 Fe\n0.614089 0.110552 0.751928 Fe\n0.611591 0.604066 0.246267 Fe\n0.616617 0.606064 0.753496 Fe\n0.359437 0.389472 0.244954 Fe\n0.363546 0.391669 0.748628 Fe\n0.360037 0.891589 0.247321 Fe\n0.362836 0.895541 0.752158 Fe\n0.860915 0.391466 0.246259 Fe\n0.858127 0.393946 0.750611 Fe\n0.861810 0.891402 0.248177 Fe\n0.866167 0.893860 0.752974 Fe\n0.112342 0.118046 0.477889 O\n0.112104 0.110897 0.978416 O\n0.109006 0.615535 0.473854 O\n0.102246 0.620534 0.973379 O\n0.610702 0.115651 0.477158 O\n0.607927 0.119591 0.979026 O\n0.607297 0.616905 0.473611 O\n0.608139 0.614810 0.972982 O\n0.130870 0.386078 0.020818 O\n0.133076 0.385749 0.520740 O\n0.132565 0.885141 0.031427 O\n0.135107 0.881033 0.524323 O\n0.632499 0.385632 0.024732 O\n0.632962 0.385661 0.520309 O\n0.634960 0.886706 0.029177 O\n0.637018 0.885843 0.525385 O\n0.360728 0.105326 0.474829 O\n0.355684 0.102902 0.972487 O\n0.358780 0.609125 0.473915 O\n0.357028 0.611211 0.977631 O\n0.865407 0.113224 0.481090 O\n0.859357 0.109847 0.976827 O\n0.859349 0.609974 0.475246 O\n0.853339 0.607434 0.970442 O\n0.381969 0.397025 0.026349 O\n0.385432 0.391166 0.521992 O\n0.378823 0.896473 0.027709 O\n0.383731 0.889488 0.523355 O\n0.880513 0.397688 0.027652 O\n0.885990 0.394667 0.525003 O\n0.883979 0.895701 0.032499 O\n0.883111 0.885079 0.520804 O\n0.116421 0.125553 0.147464 O\n0.090235 0.113736 0.640296 O\n0.115236 0.625950 0.143219 O\n0.110365 0.624117 0.646541 O\n0.615268 0.127087 0.148451 O\n0.604510 0.123458 0.644619 O\n0.619346 0.624981 0.144571 O\n0.608134 0.622765 0.646512 O\n0.458931 0.374839 0.351478 O\n0.467739 0.376635 0.854173 O\n0.461552 0.877091 0.353648 O\n0.467809 0.875253 0.856301 O\n0.957275 0.376862 0.353769 O\n0.963011 0.375751 0.854307 O\n0.952839 0.885296 0.361256 O\n0.971173 0.874304 0.856982 O\n0.344888 0.268009 0.135315 O\n0.338540 0.272869 0.636157 O\n0.361305 0.764557 0.144614 O\n0.358314 0.774894 0.645609 O\n0.862432 0.265822 0.143670 O\n0.836357 0.279913 0.637739 O\n0.869871 0.766290 0.146463 O\n0.858959 0.771607 0.645916 O\n0.204438 0.222191 0.361019 O\n0.208949 0.228149 0.862013 O\n0.209034 0.728370 0.353776 O\n0.214885 0.732289 0.857117 O\n0.706497 0.223327 0.362027 O\n0.715367 0.231465 0.858601 O\n0.709244 0.723349 0.354372 O\n0.724445 0.731608 0.855562 O\n0.419555 0.065021 0.243871 O\n0.423124 0.068601 0.749770 O\n0.421646 0.561087 0.241981 O\n0.427960 0.564258 0.749301 O\n0.920512 0.064563 0.245927 O\n0.925141 0.067210 0.750010 O\n0.921542 0.564177 0.243725 O\n0.928292 0.569081 0.756658 O\n0.175923 0.434562 0.250017 O\n0.174801 0.431405 0.748244 O\n0.170400 0.929183 0.245509 O\n0.178508 0.937535 0.757556 O\n0.674992 0.432308 0.249413 O\n0.671906 0.431192 0.755089 O\n0.678948 0.933962 0.252582 O\n0.678626 0.937031 0.751108 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-La-O-Sm",
"density": 6.040123823863094,
"density_atomic": 0.06930840111420279,
"volume": 2077.670205704562,
"volume_molar": 8.688904466396547,
"formula_full": "La24 Sm8 Cr12 Fe20 O80",
"formula_reduced": "La6Sm2Cr3(FeO4)5",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1236.88127108,
"energy_per_atom": -8.589453271388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1112.81327108,
"band_gap": 0.9889,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 127.9999986,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.141000Z",
"spacegroup": 1
},
{
"id": "mp-1247710",
"created_at": "2022-09-04T14:42:55.179671Z",
"structure_string": "Sr4 Ca28 Mn24 Cr8 O96\n1.0\n10.862513 -0.000324 -0.002742\n-0.000451 15.178869 -0.000828\n-0.002702 -0.000584 10.704980\nSr Ca Mn Cr O\n4 28 24 8 96\ndirect\n0.014734 0.124724 0.497704 Sr\n0.484180 0.375154 0.002435 Sr\n0.233316 0.375886 0.246873 Sr\n0.267537 0.124639 0.253364 Sr\n0.019734 0.124771 0.995353 Ca\n0.022928 0.625121 0.495385 Ca\n0.022795 0.625171 0.995602 Ca\n0.523855 0.124972 0.495074 Ca\n0.524558 0.124938 0.994853 Ca\n0.522887 0.625170 0.495353 Ca\n0.522719 0.625205 0.995794 Ca\n0.479158 0.375005 0.504924 Ca\n0.478187 0.874943 0.004594 Ca\n0.478429 0.874702 0.504487 Ca\n0.977505 0.375623 0.004266 Ca\n0.976532 0.375534 0.504570 Ca\n0.977109 0.874305 0.004504 Ca\n0.977198 0.874484 0.504001 Ca\n0.227825 0.376162 0.744751 Ca\n0.228104 0.873811 0.245827 Ca\n0.228209 0.873780 0.745580 Ca\n0.728055 0.374610 0.246324 Ca\n0.726893 0.374517 0.744731 Ca\n0.726796 0.875307 0.245419 Ca\n0.726454 0.875450 0.745007 Ca\n0.273201 0.124730 0.755529 Ca\n0.272872 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{
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{
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"structure_string": "La28 Sm4 Mn12 Fe20 O80\n1.0\n-0.002377 -0.003236 11.044952\n11.847465 0.003164 -0.003334\n-5.918089 15.890748 -5.524840\nLa Sm Mn Fe O\n28 4 12 20 80\ndirect\n0.299783 0.063786 0.111609 La\n0.302604 0.064806 0.608476 La\n0.303446 0.565505 0.609391 La\n0.803397 0.065236 0.611049 La\n0.803853 0.566461 0.110024 La\n0.803586 0.565843 0.609783 La\n0.192467 0.433796 0.388725 La\n0.192230 0.434775 0.891797 La\n0.192489 0.933993 0.386472 La\n0.196631 0.935820 0.890728 La\n0.692949 0.433720 0.389595 La\n0.694605 0.934929 0.390176 La\n0.695102 0.935017 0.890279 La\n0.050444 0.294929 0.110658 La\n0.052583 0.294026 0.609675 La\n0.053293 0.794436 0.608823 La\n0.553035 0.292521 0.109742 La\n0.553691 0.294836 0.611155 La\n0.549931 0.795591 0.110142 La\n0.555719 0.793835 0.610877 La\n0.443149 0.203721 0.388888 La\n0.446091 0.206941 0.890062 La\n0.443005 0.705737 0.389721 La\n0.444518 0.705262 0.890121 La\n0.943116 0.204266 0.387250 La\n0.940490 0.204342 0.889713 La\n0.943846 0.705306 0.387869 La\n0.944672 0.706195 0.892639 La\n0.297999 0.567624 0.107836 Sm\n0.801482 0.066377 0.108939 Sm\n0.692467 0.433812 0.892458 Sm\n0.054077 0.794272 0.110973 Sm\n0.109005 0.097303 0.750815 Mn\n0.109577 0.596858 0.750563 Mn\n0.609957 0.095202 0.248991 Mn\n0.610505 0.097805 0.750289 Mn\n0.605556 0.596795 0.248007 Mn\n0.611497 0.596301 0.752021 Mn\n0.357067 0.405095 0.248194 Mn\n0.361290 0.402919 0.750678 Mn\n0.360862 0.903039 0.750123 Mn\n0.859574 0.402680 0.249123 Mn\n0.857963 0.403363 0.751863 Mn\n0.861207 0.903495 0.247016 Mn\n0.005728 0.999673 0.001871 Fe\n0.005592 0.999916 0.499289 Fe\n0.005177 0.500811 0.001385 Fe\n0.005516 0.499831 0.499711 Fe\n0.507147 0.000578 0.001080 Fe\n0.504907 0.000049 0.499473 Fe\n0.505947 0.501220 0.000880 Fe\n0.505423 0.499229 0.499469 Fe\n0.256426 0.251634 0.002120 Fe\n0.254914 0.249605 0.499492 Fe\n0.255417 0.751261 0.000923 Fe\n0.255584 0.749438 0.499256 Fe\n0.755269 0.249521 0.000482 Fe\n0.755609 0.250048 0.499929 Fe\n0.757562 0.750604 0.001389 Fe\n0.755112 0.749903 0.499018 Fe\n0.107975 0.099606 0.247752 Fe\n0.113621 0.603018 0.248429 Fe\n0.358351 0.895671 0.248681 Fe\n0.862949 0.897242 0.750905 Fe\n0.115610 0.116318 0.476954 O\n0.115030 0.116041 0.978229 O\n0.115940 0.617345 0.477486 O\n0.117132 0.619033 0.983669 O\n0.615116 0.117093 0.476932 O\n0.615755 0.116525 0.978233 O\n0.615646 0.617181 0.478198 O\n0.615575 0.614494 0.974986 O\n0.141290 0.386053 0.027060 O\n0.137681 0.382592 0.521922 O\n0.136234 0.879126 0.024631 O\n0.137011 0.882208 0.521401 O\n0.635843 0.380777 0.020308 O\n0.638400 0.383060 0.523053 O\n0.641815 0.884882 0.025610 O\n0.636050 0.881479 0.519640 O\n0.365265 0.110053 0.477646 O\n0.366093 0.112926 0.977433 O\n0.365332 0.608964 0.476266 O\n0.365801 0.613228 0.981119 O\n0.866012 0.111237 0.477586 O\n0.864534 0.110634 0.980344 O\n0.866611 0.612258 0.479402 O\n0.861616 0.606674 0.973763 O\n0.386584 0.396877 0.026331 O\n0.386818 0.387569 0.520195 O\n0.387355 0.892058 0.022207 O\n0.387054 0.886701 0.519726 O\n0.885198 0.389897 0.020255 O\n0.887532 0.390134 0.522509 O\n0.892028 0.892288 0.028512 O\n0.887158 0.890262 0.521488 O\n0.093706 0.115998 0.139803 O\n0.094668 0.116002 0.639367 O\n0.099436 0.617024 0.139730 O\n0.094171 0.616827 0.639518 O\n0.604681 0.115871 0.139777 O\n0.594191 0.115403 0.638324 O\n0.598467 0.618980 0.139145 O\n0.595205 0.614751 0.640081 O\n0.454217 0.383130 0.359153 O\n0.464201 0.385126 0.861097 O\n0.448605 0.885774 0.359592 O\n0.455058 0.883441 0.861438 O\n0.955007 0.384120 0.360775 O\n0.959057 0.383531 0.861974 O\n0.955617 0.884222 0.359177 O\n0.952794 0.886627 0.861544 O\n0.347038 0.269388 0.140350 O\n0.345648 0.273191 0.639064 O\n0.341987 0.773454 0.139891 O\n0.345747 0.773142 0.638727 O\n0.844001 0.270911 0.138679 O\n0.842845 0.273206 0.640159 O\n0.857402 0.770541 0.139261 O\n0.840714 0.776847 0.639808 O\n0.198717 0.221386 0.358542 O\n0.207538 0.228510 0.861517 O\n0.201065 0.724802 0.359393 O\n0.205288 0.727072 0.861908 O\n0.705181 0.226555 0.360287 O\n0.705804 0.228936 0.861373 O\n0.702715 0.726199 0.359885 O\n0.706836 0.729353 0.861800 O\n0.417645 0.068635 0.250082 O\n0.417411 0.073124 0.749745 O\n0.410325 0.574806 0.244665 O\n0.416837 0.573413 0.749859 O\n0.911393 0.073227 0.244694 O\n0.916420 0.070815 0.750645 O\n0.919297 0.571326 0.249317 O\n0.916225 0.573243 0.750980 O\n0.165038 0.429097 0.249770 O\n0.168353 0.427174 0.750885 O\n0.161609 0.925687 0.244655 O\n0.168000 0.926986 0.750197 O\n0.666197 0.428023 0.249734 O\n0.666437 0.426448 0.755744 O\n0.668933 0.925685 0.249826 O\n0.668118 0.928591 0.750104 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mn-O-Sm",
"density": 6.026778883619661,
"density_atomic": 0.06925162351312703,
"volume": 2079.3736333517727,
"volume_molar": 8.696028272692365,
"formula_full": "La28 Sm4 Mn12 Fe20 O80",
"formula_reduced": "La7SmMn3(FeO4)5",
"formula_anonymous": "AB3C5D7E20",
"energy": -1235.34793053,
"energy_per_atom": -8.578805073125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1115.25193053,
"band_gap": 1.0196999999999994,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 139.9180497,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.705000Z",
"spacegroup": 1
},
{
"id": "mp-1247681",
"created_at": "2022-09-04T14:40:22.485024Z",
"structure_string": "Ca32 Ti8 Mn24 O92\n1.0\n10.916153 -0.003079 -0.032141\n-0.004136 15.410424 -0.008786\n-0.031504 -0.006269 10.764671\nCa Ti Mn O\n32 8 24 92\ndirect\n0.009329 0.119754 0.504941 Ca\n0.011940 0.117485 0.999129 Ca\n0.019827 0.625680 0.496267 Ca\n0.022061 0.625538 0.995560 Ca\n0.528927 0.132012 0.504660 Ca\n0.536976 0.122659 0.973208 Ca\n0.526581 0.624567 0.498261 Ca\n0.522203 0.624474 0.993308 Ca\n0.491619 0.384596 0.997136 Ca\n0.481463 0.385107 0.506701 Ca\n0.488016 0.866544 0.995913 Ca\n0.483853 0.863702 0.513676 Ca\n0.967821 0.387506 0.001041 Ca\n0.974848 0.382857 0.504286 Ca\n0.973312 0.868647 0.005387 Ca\n0.968729 0.868018 0.504923 Ca\n0.231099 0.391007 0.252554 Ca\n0.229789 0.384158 0.739668 Ca\n0.228536 0.870511 0.244974 Ca\n0.232882 0.864439 0.751060 Ca\n0.729394 0.384310 0.244650 Ca\n0.724282 0.380184 0.747019 Ca\n0.730455 0.865654 0.246598 Ca\n0.724759 0.870555 0.744897 Ca\n0.242115 0.120594 0.264614 Ca\n0.276229 0.119661 0.736803 Ca\n0.274592 0.626455 0.255158 Ca\n0.272922 0.624410 0.758374 Ca\n0.774435 0.118350 0.252699 Ca\n0.767336 0.124761 0.752738 Ca\n0.770526 0.624728 0.254620 Ca\n0.771555 0.625677 0.754571 Ca\n0.995877 0.992966 0.249531 Ti\n0.989242 0.996248 0.757178 Ti\n0.251560 0.996560 0.996394 Ti\n0.232012 0.990803 0.512065 Ti\n0.257351 0.243708 0.966611 Ti\n0.244996 0.254376 0.498289 Ti\n0.987859 0.251596 0.266748 Ti\n0.988734 0.252569 0.749703 Ti\n0.999963 0.502942 0.249894 Mn\n0.001431 0.501655 0.750246 Mn\n0.506698 0.987649 0.243956 Mn\n0.501917 0.999027 0.748455 Mn\n0.499497 0.503890 0.250969 Mn\n0.500295 0.501582 0.749995 Mn\n0.249887 0.502186 0.004433 Mn\n0.251257 0.504470 0.500475 Mn\n0.747114 0.997431 0.998978 Mn\n0.744412 -0.000062 0.500571 Mn\n0.748660 0.502950 0.000370 Mn\n0.751216 0.500787 0.500497 Mn\n0.250665 0.748108 0.004027 Mn\n0.251223 0.747593 0.499659 Mn\n0.749462 0.250799 0.000425 Mn\n0.747852 0.251608 0.501807 Mn\n0.749953 0.748630 0.000634 Mn\n0.750173 0.748300 0.500196 Mn\n0.000723 0.747270 0.250754 Mn\n0.001267 0.748557 0.751084 Mn\n0.516006 0.255931 0.259427 Mn\n0.504302 0.251533 0.744490 Mn\n0.499628 0.747471 0.251524 Mn\n0.500419 0.747227 0.751407 Mn\n0.103155 0.264327 0.591337 O\n0.106499 0.771851 0.105688 O\n0.107271 0.773003 0.604478 O\n0.590290 0.259986 0.099714 O\n0.599660 0.270303 0.595337 O\n0.607674 0.772078 0.108660 O\n0.608169 0.765479 0.607509 O\n0.396919 0.210955 0.365129 O\n0.405032 0.229036 0.896448 O\n0.396068 0.725365 0.397137 O\n0.396372 0.731566 0.897609 O\n0.900784 0.231409 0.404285 O\n0.902223 0.233109 0.900242 O\n0.897454 0.730931 0.396255 O\n0.897704 0.730157 0.896591 O\n0.152145 0.244021 0.333647 O\n0.151533 0.230483 0.839191 O\n0.147607 0.730253 0.352116 O\n0.148539 0.731651 0.852995 O\n0.656357 0.223957 0.351511 O\n0.651244 0.230906 0.850161 O\n0.646213 0.728659 0.354220 O\n0.645314 0.729678 0.855604 O\n0.354129 0.264179 0.638098 O\n0.357752 0.773252 0.145843 O\n0.356204 0.768979 0.644044 O\n0.862358 0.271901 0.143641 O\n0.851913 0.272022 0.649962 O\n0.857731 0.770247 0.145275 O\n0.857457 0.771667 0.645964 O\n0.357306 0.484629 0.147130 O\n0.356343 0.481204 0.643375 O\n0.353103 0.999831 0.163243 O\n0.355500 0.983846 0.640850 O\n0.855957 0.481424 0.145798 O\n0.857588 0.477643 0.645855 O\n0.851708 0.980658 0.145844 O\n0.852913 0.979384 0.645831 O\n0.142910 0.009980 0.357755 O\n0.145805 0.025530 0.860604 O\n0.148150 0.520798 0.352117 O\n0.148933 0.515253 0.852838 O\n0.627492 0.029521 0.356632 O\n0.648370 0.019432 0.848730 O\n0.646590 0.519208 0.354028 O\n0.645377 0.520177 0.854428 O\n0.393993 0.022899 0.896086 O\n0.395611 0.523356 0.397464 O\n0.395740 0.513154 0.897307 O\n0.888807 0.019391 0.393585 O\n0.894349 0.015858 0.897567 O\n0.898921 0.518342 0.396881 O\n0.898023 0.518311 0.896683 O\n0.102613 0.483152 0.105156 O\n0.107800 0.478602 0.604716 O\n0.104833 0.984192 0.106111 O\n0.100227 0.977151 0.607144 O\n0.607182 0.481251 0.107625 O\n0.607622 0.481784 0.605633 O\n0.601698 0.985461 0.094205 O\n0.598324 0.980370 0.598673 O\n0.012497 0.377156 0.278418 O\n0.014454 0.375278 0.785185 O\n0.006501 0.872556 0.285497 O\n0.012405 0.874410 0.789767 O\n0.496885 0.377278 0.284671 O\n0.505638 0.375195 0.782464 O\n0.505862 0.872721 0.298571 O\n0.506136 0.874162 0.782716 O\n0.494095 0.125660 0.715550 O\n0.491792 0.626803 0.208710 O\n0.488871 0.623978 0.714658 O\n0.998490 0.129110 0.217288 O\n0.988550 0.124254 0.715734 O\n0.987934 0.625786 0.209927 O\n0.989741 0.624930 0.710780 O\n0.226729 0.148509 0.061650 O\n0.244653 0.119561 0.515158 O\n0.240743 0.628989 0.037813 O\n0.234936 0.625674 0.542990 O\n0.745784 0.124179 0.036950 O\n0.744081 0.126239 0.540498 O\n0.740567 0.626005 0.038055 O\n0.745410 0.623875 0.537729 O\n0.264600 0.375136 0.464164 O\n0.252685 0.356639 0.014811 O\n0.269096 0.876394 0.458490 O\n0.263703 0.880211 0.969888 O\n0.759105 0.374854 0.459249 O\n0.751623 0.375996 0.965992 O\n0.753789 0.875044 0.461797 O\n0.756244 0.874095 0.961942 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 4.086038962780285,
"density_atomic": 0.08614767382314413,
"volume": 1810.8440202373704,
"volume_molar": 6.9904856309447005,
"formula_full": "Ca32 Ti8 Mn24 O92",
"formula_reduced": "Ca8Ti2Mn6O23",
"formula_anonymous": "A2B6C8D23",
"energy": -1234.9712329600002,
"energy_per_atom": -7.916482262564104,
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"total_magnetization": 80.0000019,
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"updated_at": "2021-11-28T01:34:52.310000Z",
"spacegroup": 1
},
{
"id": "mp-1247675",
"created_at": "2022-09-04T14:48:10.368372Z",
"structure_string": "Ca32 Mn28 Cr4 O96\n1.0\n10.814855 -0.000018 -0.001461\n-0.000026 15.138591 0.000012\n-0.001444 0.000009 10.670352\nCa Mn Cr O\n32 28 4 96\ndirect\n0.021859 0.124999 0.496038 Ca\n0.021265 0.124997 0.995521 Ca\n0.022298 0.625000 0.495481 Ca\n0.022366 0.625000 0.995904 Ca\n0.522522 0.125003 0.495859 Ca\n0.522898 0.124999 0.995200 Ca\n0.522326 0.625000 0.495694 Ca\n0.522240 0.624998 0.995594 Ca\n0.478206 0.375151 0.004153 Ca\n0.477832 0.374846 0.504573 Ca\n0.478205 0.874850 0.004157 Ca\n0.477827 0.875155 0.504581 Ca\n0.977526 0.375262 0.004132 Ca\n0.977697 0.375182 0.504573 Ca\n0.977527 0.874740 0.004130 Ca\n0.977697 0.874817 0.504568 Ca\n0.228201 0.375421 0.245964 Ca\n0.227998 0.375231 0.745313 Ca\n0.228199 0.874584 0.245967 Ca\n0.227996 0.874767 0.745314 Ca\n0.727311 0.375024 0.245673 Ca\n0.727550 0.374819 0.745504 Ca\n0.727319 0.874977 0.245671 Ca\n0.727547 0.875177 0.745499 Ca\n0.272590 0.124998 0.254896 Ca\n0.272418 0.125000 0.753775 Ca\n0.272121 0.625001 0.254200 Ca\n0.272372 0.624998 0.754469 Ca\n0.771427 0.124999 0.254620 Ca\n0.772025 0.124998 0.754278 Ca\n0.772487 0.625001 0.254337 Ca\n0.772254 0.624999 0.754366 Ca\n0.000083 0.000069 0.749699 Mn\n0.000080 0.500151 0.250127 Mn\n0.000001 0.500019 0.749982 Mn\n0.499820 0.999959 0.250277 Mn\n0.500090 0.000194 0.750211 Mn\n0.500070 0.500016 0.250067 Mn\n0.500007 0.499918 0.750015 Mn\n0.250059 0.000204 0.499654 Mn\n0.250146 0.500118 0.999823 Mn\n0.250061 0.499981 0.499934 Mn\n0.749746 0.999876 0.000090 Mn\n0.750126 0.000111 0.500227 Mn\n0.749974 0.500035 0.999980 Mn\n0.749956 0.499948 0.500073 Mn\n0.250059 0.249795 0.499654 Mn\n0.250148 0.749882 0.999823 Mn\n0.250061 0.750020 0.499934 Mn\n0.749747 0.250124 0.000092 Mn\n0.750127 0.249890 0.500227 Mn\n0.749971 0.749965 0.999982 Mn\n0.749954 0.750053 0.500074 Mn\n0.000081 0.249932 0.749702 Mn\n0.000081 0.749848 0.250129 Mn\n0.000001 0.749983 0.749981 Mn\n0.499820 0.250041 0.250275 Mn\n0.500089 0.249806 0.750213 Mn\n0.500073 0.749984 0.250068 Mn\n0.500008 0.750080 0.750015 Mn\n0.999310 0.999549 0.249383 Cr\n0.249730 0.999675 0.999924 Cr\n0.249736 0.250334 0.999895 Cr\n0.999301 0.250436 0.249373 Cr\n0.104139 0.269582 0.104017 O\n0.103880 0.270207 0.602852 O\n0.103945 0.770539 0.102991 O\n0.103902 0.770220 0.603042 O\n0.603559 0.270290 0.103019 O\n0.603877 0.270245 0.602917 O\n0.603888 0.770219 0.102997 O\n0.603934 0.770163 0.603014 O\n0.396180 0.229714 0.396966 O\n0.396542 0.230142 0.896996 O\n0.396085 0.729804 0.396954 O\n0.396203 0.729740 0.896956 O\n0.895419 0.229543 0.396257 O\n0.896424 0.229762 0.897257 O\n0.896065 0.729853 0.397031 O\n0.896120 0.729832 0.896987 O\n0.146514 0.230258 0.352917 O\n0.145325 0.229552 0.853923 O\n0.146270 0.729767 0.353097 O\n0.146035 0.729876 0.852942 O\n0.646298 0.229739 0.352807 O\n0.646408 0.229793 0.853104 O\n0.646050 0.729786 0.352942 O\n0.646143 0.729780 0.853071 O\n0.354230 0.270249 0.146411 O\n0.353719 0.270169 0.647219 O\n0.353847 0.770394 0.146894 O\n0.353877 0.770194 0.646961 O\n0.853404 0.269681 0.146787 O\n0.854084 0.270291 0.647120 O\n0.853968 0.770408 0.147100 O\n0.853953 0.770197 0.646997 O\n0.353848 0.479606 0.146893 O\n0.353875 0.479805 0.646963 O\n0.354229 0.979749 0.146410 O\n0.353721 0.979833 0.647219 O\n0.853968 0.479591 0.147099 O\n0.853952 0.479803 0.646997 O\n0.853404 0.980319 0.146789 O\n0.854082 0.979707 0.647122 O\n0.146515 0.019743 0.352916 O\n0.145319 0.020447 0.853926 O\n0.146270 0.520231 0.353098 O\n0.146036 0.520128 0.852943 O\n0.646296 0.020257 0.352808 O\n0.646406 0.020206 0.853106 O\n0.646054 0.520214 0.352939 O\n0.646143 0.520218 0.853070 O\n0.396181 0.020284 0.396965 O\n0.396543 0.019861 0.896996 O\n0.396085 0.520194 0.396955 O\n0.396203 0.520260 0.896958 O\n0.895416 0.020457 0.396254 O\n0.896419 0.020237 0.897253 O\n0.896065 0.520147 0.397032 O\n0.896122 0.520166 0.896987 O\n0.103947 0.479462 0.102991 O\n0.103900 0.479782 0.603041 O\n0.104142 0.980420 0.104018 O\n0.103878 0.979790 0.602852 O\n0.603888 0.479782 0.102998 O\n0.603934 0.479835 0.603013 O\n0.603562 0.979710 0.103021 O\n0.603880 0.979755 0.602919 O\n0.009691 0.374927 0.288673 O\n0.009714 0.374909 0.789183 O\n0.009693 0.875072 0.288672 O\n0.009714 0.875092 0.789183 O\n0.509597 0.375069 0.289142 O\n0.509482 0.375009 0.789284 O\n0.509596 0.874931 0.289144 O\n0.509482 0.874991 0.789280 O\n0.490241 0.125000 0.210760 O\n0.490204 0.125000 0.710826 O\n0.490414 0.625000 0.210900 O\n0.490442 0.624999 0.710921 O\n0.990951 0.124999 0.212092 O\n0.990313 0.125000 0.710836 O\n0.990521 0.625000 0.210933 O\n0.990438 0.624999 0.710852 O\n0.240337 0.125000 0.037539 O\n0.240280 0.125000 0.539067 O\n0.240541 0.625000 0.039081 O\n0.240430 0.625000 0.539143 O\n0.740778 0.125000 0.039459 O\n0.740224 0.125001 0.539294 O\n0.740416 0.625000 0.039093 O\n0.740453 0.625000 0.539089 O\n0.259426 0.374938 0.460742 O\n0.259586 0.374878 0.961271 O\n0.259429 0.875060 0.460745 O\n0.259592 0.875121 0.961269 O\n0.759736 0.374997 0.460804 O\n0.759662 0.375051 0.960967 O\n0.759737 0.875002 0.460808 O\n0.759661 0.874948 0.960967 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
"density": 4.338856695362441,
"density_atomic": 0.09158726440017284,
"volume": 1746.9677803773125,
"volume_molar": 6.575303672885589,
"formula_full": "Ca32 Mn28 Cr4 O96",
"formula_reduced": "Ca8Mn7CrO24",
"formula_anonymous": "AB7C8D24",
"energy": -1234.82417024,
"energy_per_atom": -7.717651064,
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"is_stable": null,
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"energy_uncorrected": -1114.17217024,
"band_gap": 0.2883999999999997,
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"total_magnetization": 92.0006289,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.736000Z",
"spacegroup": 6
},
{
"id": "mp-1221354",
"created_at": "2022-09-04T14:39:46.465906Z",
"structure_string": "Si48 O107\n1.0\n-12.269890 0.002357 -12.278941\n12.272239 -12.272244 0.000008\n-12.267516 -12.267521 -0.000017\nSi O\n48 107\ndirect\n0.607529 0.392098 0.856848 Si\n0.607528 0.215431 0.035624 Si\n0.892424 0.856758 0.392117 Si\n0.892423 0.035665 0.215460 Si\n0.072376 0.215613 0.392131 Si\n0.427588 0.392049 0.215559 Si\n0.427588 0.035539 0.856853 Si\n0.072376 0.856762 0.035493 Si\n0.248863 0.856774 0.215573 Si\n0.251136 0.035570 0.392113 Si\n0.248863 0.392089 0.035564 Si\n0.251136 0.215565 0.856751 Si\n0.248863 0.392089 0.215572 Si\n0.251136 0.215566 0.392113 Si\n0.248863 0.856774 0.035565 Si\n0.251136 0.035570 0.856751 Si\n0.607529 0.215432 0.856848 Si\n0.607528 0.392097 0.035624 Si\n0.892423 0.035665 0.392117 Si\n0.892423 0.856758 0.215460 Si\n0.072376 0.856762 0.392131 Si\n0.427588 0.035539 0.215560 Si\n0.427588 0.392049 0.856852 Si\n0.072376 0.215614 0.035493 Si\n0.392523 0.607930 0.143185 Si\n0.392523 0.784593 0.964292 Si\n0.107530 0.143187 0.607925 Si\n0.107530 0.964342 0.784545 Si\n0.927593 0.784404 0.608036 Si\n0.572401 0.607895 0.784480 Si\n0.572401 0.964506 0.143119 Si\n0.927593 0.143190 0.964371 Si\n0.751134 0.143199 0.784508 Si\n0.748902 0.964466 0.607994 Si\n0.751134 0.607935 0.964359 Si\n0.748902 0.784436 0.143105 Si\n0.751135 0.607936 0.784507 Si\n0.748903 0.784436 0.607994 Si\n0.751134 0.143199 0.964359 Si\n0.748903 0.964467 0.143104 Si\n0.392523 0.784593 0.143184 Si\n0.392523 0.607930 0.964293 Si\n0.107529 0.964342 0.607925 Si\n0.107529 0.143187 0.784545 Si\n0.927593 0.143189 0.608036 Si\n0.572400 0.964505 0.784480 Si\n0.572401 0.607895 0.143119 Si\n0.927593 0.784403 0.964371 Si\n0.506044 0.364270 0.141795 O\n0.506044 0.141774 0.852161 O\n0.993854 0.141673 0.364348 O\n0.993854 0.852181 0.141798 O\n0.283389 0.141695 0.364340 O\n0.216561 0.364230 0.141720 O\n0.216561 0.852331 0.141719 O\n0.283388 0.141694 0.852271 O\n0.506044 0.141774 0.141795 O\n0.993853 0.852181 0.364347 O\n0.506043 0.364269 0.852161 O\n0.993853 0.141672 0.141799 O\n0.494153 0.635960 0.858095 O\n0.494154 0.858194 0.147752 O\n0.006036 0.858165 0.635803 O\n0.006036 0.147870 0.858161 O\n0.716352 0.858175 0.635783 O\n0.783758 0.635931 0.858121 O\n0.783757 0.147826 0.858121 O\n0.716353 0.858176 0.147865 O\n0.494154 0.858194 0.858095 O\n0.006035 0.147870 0.635803 O\n0.494154 0.635960 0.147751 O\n0.006035 0.858165 0.858161 O\n0.357058 0.035046 0.322059 O\n0.357057 0.322012 0.820883 O\n0.142919 0.322041 0.035026 O\n0.142919 0.820879 0.322055 O\n0.644329 0.322164 0.034629 O\n0.855891 0.035077 0.322053 O\n0.855891 0.820815 0.322054 O\n0.644330 0.322165 0.821042 O\n0.357057 0.322012 0.322060 O\n0.142919 0.820879 0.035026 O\n0.357057 0.035046 0.820883 O\n0.142919 0.322040 0.322055 O\n0.643152 0.965219 0.677816 O\n0.643153 0.677933 0.179032 O\n0.856865 0.677849 0.965235 O\n0.856864 0.179015 0.677901 O\n0.355682 0.677841 0.965403 O\n0.144423 0.965413 0.677789 O\n0.144423 0.179009 0.677789 O\n0.355682 0.677841 0.178916 O\n0.643151 0.677932 0.677816 O\n0.856865 0.179015 0.965235 O\n0.643152 0.965219 0.179033 O\n0.856864 0.677849 0.677901 O\n0.750521 0.875260 0.874740 O\n0.249985 0.124992 0.125008 O\n0.347327 0.381320 0.966072 O\n0.347328 0.966008 0.186601 O\n0.152477 0.965939 0.381573 O\n0.152478 0.186538 0.965949 O\n0.931630 0.965815 0.381805 O\n0.567895 0.381545 0.966053 O\n0.567895 0.186350 0.966052 O\n0.931629 0.965815 0.186565 O\n0.347327 0.966008 0.966072 O\n0.152477 0.186538 0.381572 O\n0.347326 0.381319 0.186601 O\n0.152478 0.965940 0.965949 O\n0.652443 0.618406 0.034034 O\n0.652442 0.034038 0.813524 O\n0.847568 0.033893 0.618467 O\n0.847567 0.813675 0.033966 O\n0.067922 0.033960 0.618598 O\n0.432092 0.618515 0.033954 O\n0.432093 0.813578 0.033954 O\n0.067921 0.033961 0.813481 O\n0.652442 0.034038 0.034035 O\n0.847567 0.813674 0.618467 O\n0.652442 0.618405 0.813524 O\n0.847567 0.033893 0.033967 O\n0.499723 0.499987 0.212154 O\n0.499723 0.999736 0.788123 O\n0.999931 0.212068 0.500047 O\n0.999930 0.787861 0.000022 O\n0.212001 0.999939 0.500058 O\n0.288119 0.500095 0.999906 O\n0.288119 0.788023 0.211976 O\n0.212002 0.212063 0.787940 O\n0.711975 0.212072 0.999882 O\n0.787939 0.787805 0.499976 O\n0.711975 0.499903 0.788142 O\n0.787938 0.000133 0.212086 O\n0.711976 0.499903 0.999882 O\n0.787938 0.000134 0.499975 O\n0.711976 0.212072 0.788142 O\n0.787937 0.787804 0.212086 O\n0.499724 0.999737 0.212154 O\n0.499724 0.499987 0.788122 O\n0.999930 0.787862 0.500048 O\n0.999930 0.212069 0.000022 O\n0.212001 0.212063 0.500059 O\n0.288119 0.788023 0.999906 O\n0.288119 0.500095 0.211976 O\n0.212001 0.999939 0.787939 O\n0.750083 0.551761 0.551563 O\n0.750083 0.198322 0.198355 O\n0.750083 0.198322 0.551563 O\n0.750083 0.551761 0.198355 O\n0.603584 0.801792 0.448208 O\n0.249956 0.448256 0.448252 O\n0.249956 0.801700 0.801792 O\n0.249956 0.801700 0.448252 O\n0.249956 0.448255 0.801792 O\n",
"nsites": 155,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.3743745099840319,
"density_atomic": 0.0419237977766079,
"volume": 3697.184134555789,
"volume_molar": 14.364492434795965,
"formula_full": "Si48 O107",
"formula_reduced": "Si48O107",
"formula_anonymous": "A48B107",
"energy": -1232.44384684,
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"energy_uncorrected": -1158.93484684,
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"updated_at": "2021-11-28T01:34:33.640000Z",
"spacegroup": 44
},
{
"id": "mp-1247584",
"created_at": "2022-09-04T14:43:56.878417Z",
"structure_string": "Sr4 Ca28 Ti8 Mn24 O92\n1.0\n10.935836 -0.002474 -0.032183\n-0.003169 15.459026 -0.016266\n-0.031573 -0.011472 10.823855\nSr Ca Ti Mn O\n4 28 8 24 92\ndirect\n0.005639 0.120149 0.503829 Sr\n0.496530 0.381881 0.996826 Sr\n0.240598 0.386577 0.251541 Sr\n0.247158 0.118742 0.265194 Sr\n0.010510 0.116890 0.997200 Ca\n0.019706 0.625609 0.495860 Ca\n0.020743 0.625706 0.996079 Ca\n0.528560 0.131952 0.506268 Ca\n0.537730 0.121866 0.972303 Ca\n0.525985 0.624563 0.497388 Ca\n0.521609 0.624703 0.994405 Ca\n0.483018 0.385697 0.508660 Ca\n0.486731 0.866715 0.996446 Ca\n0.484736 0.863505 0.514455 Ca\n0.967624 0.388835 0.000990 Ca\n0.974583 0.384060 0.503629 Ca\n0.973203 0.867975 0.004607 Ca\n0.969448 0.867225 0.503787 Ca\n0.227865 0.386368 0.736816 Ca\n0.227640 0.868690 0.246051 Ca\n0.231160 0.863607 0.750072 Ca\n0.734844 0.387182 0.246367 Ca\n0.725549 0.380982 0.746528 Ca\n0.732867 0.864701 0.247839 Ca\n0.725989 0.870411 0.744782 Ca\n0.277833 0.117322 0.737791 Ca\n0.274308 0.626357 0.254314 Ca\n0.273723 0.625031 0.757697 Ca\n0.771851 0.117765 0.250283 Ca\n0.766385 0.125227 0.753165 Ca\n0.769652 0.624579 0.253375 Ca\n0.769953 0.625588 0.754550 Ca\n0.994289 0.991407 0.248375 Ti\n0.988452 0.995553 0.757778 Ti\n0.251013 0.994134 0.994318 Ti\n0.232889 0.989056 0.514533 Ti\n0.255722 0.244179 0.962025 Ti\n0.245788 0.255685 0.503750 Ti\n0.985534 0.252692 0.266201 Ti\n0.988535 0.253725 0.751136 Ti\n0.000561 0.503669 0.249447 Mn\n0.000260 0.502764 0.749997 Mn\n0.508791 0.984788 0.241837 Mn\n0.502707 0.998073 0.748977 Mn\n0.501507 0.506355 0.250762 Mn\n0.500241 0.503203 0.748236 Mn\n0.249532 0.504257 0.001917 Mn\n0.250920 0.506131 0.501614 Mn\n0.747962 0.996587 0.997940 Mn\n0.742675 0.999063 0.499620 Mn\n0.749859 0.504246 0.000274 Mn\n0.750866 0.501871 0.500792 Mn\n0.249922 0.747914 0.003384 Mn\n0.251768 0.747702 0.499589 Mn\n0.750741 0.249790 0.001164 Mn\n0.746564 0.251890 0.502757 Mn\n0.749652 0.749094 0.000300 Mn\n0.750033 0.748053 0.500176 Mn\n0.000339 0.746815 0.250305 Mn\n0.000612 0.748294 0.750994 Mn\n0.519464 0.257876 0.264278 Mn\n0.504449 0.250949 0.744590 Mn\n0.499704 0.748123 0.251621 Mn\n0.500884 0.747587 0.751559 Mn\n0.103480 0.265245 0.596331 O\n0.106235 0.771975 0.105317 O\n0.107633 0.772800 0.604039 O\n0.594708 0.252195 0.105907 O\n0.599732 0.269018 0.595401 O\n0.607300 0.772889 0.109112 O\n0.608900 0.766143 0.608064 O\n0.397516 0.221444 0.373054 O\n0.405929 0.229548 0.896432 O\n0.396003 0.725375 0.397240 O\n0.396234 0.731049 0.897367 O\n0.892387 0.235943 0.398879 O\n0.900608 0.234331 0.900397 O\n0.897417 0.730810 0.396058 O\n0.897602 0.730285 0.896167 O\n0.144792 0.244251 0.344807 O\n0.150798 0.230614 0.836290 O\n0.147751 0.730552 0.351858 O\n0.148046 0.731235 0.852477 O\n0.655305 0.221038 0.355851 O\n0.649511 0.231310 0.851519 O\n0.646385 0.728405 0.354341 O\n0.645011 0.729467 0.855831 O\n0.353622 0.261846 0.643433 O\n0.357500 0.773419 0.145476 O\n0.356647 0.768978 0.644166 O\n0.863707 0.271990 0.140263 O\n0.852809 0.271102 0.648001 O\n0.857600 0.769830 0.144456 O\n0.857757 0.771726 0.645417 O\n0.361979 0.491073 0.140878 O\n0.355867 0.484055 0.642640 O\n0.356739 0.993264 0.157615 O\n0.357129 0.981338 0.642102 O\n0.858246 0.482725 0.144542 O\n0.857045 0.478148 0.645473 O\n0.853197 0.979230 0.142618 O\n0.855387 0.979823 0.643814 O\n0.138444 0.004957 0.362866 O\n0.146147 0.022856 0.860783 O\n0.146463 0.522086 0.353977 O\n0.147558 0.516417 0.851650 O\n0.623520 0.029863 0.356601 O\n0.648986 0.019289 0.848739 O\n0.646410 0.520510 0.355863 O\n0.643765 0.519479 0.855643 O\n0.394183 0.022131 0.895274 O\n0.393977 0.521945 0.395821 O\n0.392805 0.516950 0.892122 O\n0.881543 0.014833 0.386465 O\n0.894498 0.013385 0.898131 O\n0.898045 0.518578 0.396269 O\n0.897297 0.518915 0.895735 O\n0.102175 0.485410 0.103928 O\n0.105599 0.479988 0.605695 O\n0.107175 0.984463 0.107712 O\n0.103097 0.975420 0.611381 O\n0.614367 0.486530 0.112326 O\n0.608117 0.483533 0.604853 O\n0.603631 0.985173 0.093736 O\n0.598930 0.980119 0.599287 O\n0.007964 0.377652 0.277292 O\n0.012079 0.375911 0.786200 O\n0.005272 0.871532 0.283630 O\n0.010964 0.873345 0.789762 O\n0.498574 0.379191 0.280201 O\n0.506018 0.375957 0.771338 O\n0.507593 0.871744 0.300463 O\n0.507928 0.873760 0.784088 O\n0.495530 0.124526 0.716622 O\n0.492342 0.628797 0.209854 O\n0.490766 0.625368 0.713089 O\n0.997733 0.129187 0.218603 O\n0.987535 0.123742 0.725823 O\n0.987061 0.626108 0.210185 O\n0.987764 0.625270 0.709754 O\n0.224827 0.148357 0.053775 O\n0.252450 0.116897 0.515962 O\n0.238424 0.630504 0.038175 O\n0.235006 0.626593 0.542874 O\n0.748782 0.122494 0.034651 O\n0.746254 0.126088 0.539960 O\n0.741466 0.627247 0.036967 O\n0.744804 0.624486 0.538433 O\n0.263951 0.375333 0.475753 O\n0.248311 0.356439 0.012062 O\n0.270471 0.875362 0.458902 O\n0.262449 0.878432 0.967170 O\n0.756702 0.375971 0.460755 O\n0.749537 0.376344 0.967980 O\n0.753272 0.873382 0.462628 O\n0.756179 0.873538 0.961097 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.216206413981069,
"density_atomic": 0.0852536044404464,
"volume": 1829.834656539047,
"volume_molar": 7.063796070002818,
"formula_full": "Sr4 Ca28 Ti8 Mn24 O92",
"formula_reduced": "SrCa7Ti2Mn6O23",
"formula_anonymous": "AB2C6D7E23",
"energy": -1232.43522155,
"energy_per_atom": -7.900225779166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1129.19922155,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.0002145,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.845000Z",
"spacegroup": 1
},
{
"id": "mp-685341",
"created_at": "2022-09-04T14:47:31.032234Z",
"structure_string": "Bi32 Ru32 O110\n1.0\n6.345503 0.000025 3.663670\n2.115191 5.982589 3.663670\n0.024476 0.017307 58.576315\nBi Ru O\n32 32 110\ndirect\n0.503150 0.986268 0.063434 Bi\n0.503119 0.503119 0.063442 Bi\n-0.000032 0.499953 0.187506 Bi\n0.506880 0.506880 0.122420 Bi\n0.499953 -0.000032 0.187506 Bi\n0.986268 0.503150 0.063434 Bi\n0.500037 0.500037 0.187493 Bi\n0.013541 0.496896 0.311585 Bi\n0.493188 0.493188 0.252555 Bi\n0.496896 0.013541 0.311585 Bi\n0.496886 0.496886 0.311588 Bi\n0.000830 0.500007 0.437397 Bi\n0.503078 0.503078 0.373846 Bi\n0.500007 0.000830 0.437397 Bi\n0.499990 0.499990 0.437399 Bi\n0.500184 0.500184 0.499931 Bi\n0.499900 0.499900 0.562516 Bi\n0.499979 -0.000042 0.687507 Bi\n0.499897 0.000074 0.562516 Bi\n0.499944 0.499944 0.625021 Bi\n0.000074 0.499897 0.562516 Bi\n0.500006 0.500006 0.687504 Bi\n-0.000058 0.500151 0.812472 Bi\n0.500151 -0.000058 0.812472 Bi\n0.500003 0.500003 0.749999 Bi\n-0.000042 0.499979 0.687507 Bi\n0.500131 0.500131 0.812475 Bi\n0.999193 0.500034 0.937596 Bi\n0.499846 0.499846 0.875057 Bi\n0.500034 0.999193 0.937596 Bi\n0.500010 0.500010 0.937598 Bi\n0.496983 0.496983 0.001131 Bi\n0.000079 0.000079 0.000039 Ru\n0.000053 0.499539 0.000041 Ru\n0.499539 0.000053 0.000041 Ru\n0.999456 0.999456 0.125106 Ru\n0.999513 0.500275 0.125091 Ru\n0.500275 0.999513 0.125091 Ru\n0.000419 0.000419 0.249925 Ru\n0.000476 0.499768 0.249919 Ru\n0.499768 0.000476 0.249919 Ru\n0.999878 0.999878 0.374973 Ru\n0.999949 0.999949 0.062529 Ru\n0.999861 0.500462 0.374974 Ru\n0.500462 0.999861 0.374974 Ru\n0.999884 0.999884 0.500043 Ru\n-0.000047 -0.000047 0.187505 Ru\n0.999875 0.499885 0.500044 Ru\n0.499885 0.999875 0.500044 Ru\n-0.000154 -0.000154 0.625052 Ru\n0.000026 0.000026 0.312492 Ru\n-0.000129 0.499889 0.625050 Ru\n0.000260 0.000260 0.749917 Ru\n0.499889 -0.000129 0.625050 Ru\n0.999768 0.999768 0.437588 Ru\n0.000271 0.500142 0.749916 Ru\n0.500142 0.000271 0.749916 Ru\n0.999995 0.999995 0.562501 Ru\n0.000146 0.500039 0.874955 Ru\n0.000176 0.000176 0.874950 Ru\n0.000043 0.000043 0.812484 Ru\n-0.000010 -0.000010 0.687500 Ru\n0.500039 0.000146 0.874955 Ru\n0.000250 0.000250 0.937406 Ru\n0.078413 0.669597 0.010337 O\n0.080309 0.080309 0.083752 O\n0.669597 0.078413 0.010337 O\n0.364661 0.364661 0.050749 O\n0.080508 0.669584 0.083671 O\n0.080964 0.671710 0.134562 O\n0.327658 0.921872 0.041078 O\n0.328740 0.328740 0.115258 O\n0.080484 0.080484 0.208725 O\n0.669392 0.669392 0.010340 O\n0.669584 0.080508 0.083671 O\n0.921872 0.327658 0.041078 O\n0.671710 0.080964 0.134562 O\n0.383980 0.383980 0.168508 O\n0.080392 0.669248 0.208745 O\n0.328103 0.920655 0.115282 O\n0.079317 0.671440 0.259708 O\n0.328615 0.328615 0.240465 O\n0.330748 0.919438 0.166302 O\n0.078198 0.078198 0.333901 O\n0.671030 0.671030 0.134593 O\n0.920655 0.328103 0.115282 O\n0.669248 0.080392 0.208745 O\n0.921904 0.921904 0.041051 O\n0.671440 0.079317 0.259708 O\n0.616002 0.616002 0.206500 O\n0.919438 0.330748 0.166302 O\n0.328760 0.919000 0.240450 O\n0.078183 0.672362 0.333909 O\n0.078985 0.670721 0.384936 O\n0.330724 0.330724 0.364636 O\n0.079241 0.079241 0.458878 O\n0.330272 0.919718 0.291284 O\n0.672362 0.078183 0.333909 O\n0.671539 0.671539 0.259706 O\n0.919671 0.919671 0.166209 O\n0.919000 0.328760 0.240450 O\n0.670721 0.078985 0.384936 O\n0.378518 0.378518 0.420556 O\n0.635316 0.635316 0.324257 O\n0.919718 0.330272 0.291284 O\n0.079289 0.670558 0.458858 O\n0.330783 0.921435 0.364636 O\n0.328714 0.920794 0.416212 O\n0.078956 0.671322 0.509827 O\n0.079607 0.079607 0.583786 O\n0.329056 0.329056 0.490124 O\n0.921435 0.330783 0.364636 O\n0.670558 0.079289 0.458858 O\n0.670797 0.670797 0.384931 O\n0.919683 0.919683 0.291298 O\n0.920794 0.328714 0.416212 O\n0.671322 0.078956 0.509827 O\n0.079628 0.670554 0.583773 O\n0.625289 0.625289 0.453017 O\n0.374879 0.374879 0.546921 O\n0.328902 0.920940 0.490131 O\n0.079141 0.670761 0.634935 O\n0.329550 0.329550 0.615017 O\n0.079296 0.079296 0.708829 O\n0.328938 0.920846 0.541172 O\n0.670554 0.079628 0.583773 O\n0.920940 0.328902 0.490131 O\n0.920760 0.920760 0.416222 O\n0.671175 0.671175 0.509831 O\n0.670761 0.079141 0.634935 O\n0.920846 0.328938 0.541172 O\n0.079221 0.670709 0.708857 O\n0.329451 0.920794 0.615019 O\n0.374911 0.374911 0.671908 O\n0.624956 0.624956 0.578142 O\n0.329210 0.329210 0.740075 O\n0.079047 0.079047 0.833846 O\n0.329354 0.920699 0.666155 O\n0.079244 0.670356 0.759971 O\n0.670644 0.670644 0.634943 O\n0.920885 0.920885 0.541153 O\n0.920794 0.329451 0.615019 O\n0.670709 0.079221 0.708857 O\n0.670356 0.079244 0.759971 O\n0.625172 0.625172 0.703061 O\n0.375082 0.375082 0.796844 O\n0.329420 0.920913 0.740066 O\n0.920699 0.329354 0.666155 O\n0.079058 0.671126 0.833846 O\n0.329346 0.920459 0.791215 O\n0.328749 0.328749 0.865181 O\n0.079087 0.079087 0.958836 O\n0.079053 0.670980 0.884872 O\n0.920913 0.329420 0.740066 O\n0.671126 0.079058 0.833846 O\n0.670558 0.670558 0.759963 O\n0.920749 0.920749 0.666140 O\n0.670980 0.079053 0.884872 O\n0.374707 0.374707 0.921985 O\n0.625109 0.625109 0.828085 O\n0.920459 0.329346 0.791215 O\n0.328747 0.921048 0.865184 O\n0.079160 0.671227 0.958806 O\n0.329166 0.329166 0.990080 O\n0.329545 0.920745 0.916122 O\n0.920395 0.920395 0.791243 O\n0.921048 0.328747 0.865184 O\n0.671227 0.079160 0.958806 O\n0.671001 0.671001 0.884869 O\n0.920745 0.329545 0.916122 O\n0.621470 0.621470 0.954448 O\n0.328927 0.921108 0.990090 O\n0.921108 0.328927 0.990090 O\n0.920724 0.920724 0.916125 O\n",
"nsites": 174,
"nelements": 3,
"elements": [
"Bi",
"Ru",
"O"
],
"chemical_system": "Bi-O-Ru",
"density": 8.726296698710428,
"density_atomic": 0.07827620693972938,
"volume": 2222.897695259754,
"volume_molar": 7.693449894214842,
"formula_full": "Bi32 Ru32 O110",
"formula_reduced": "Bi16Ru16O55",
"formula_anonymous": "A16B16C55",
"energy": -1231.84426433,
"energy_per_atom": -7.079564737528735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1156.27426433,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.145826,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.701000Z",
"spacegroup": 166
},
{
"id": "mp-1247623",
"created_at": "2022-09-04T14:43:00.625730Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O96\n1.0\n10.849965 0.001540 -0.002151\n0.002155 15.192027 -0.000790\n-0.002124 -0.000558 10.709959\nSr Ca Mn Cr O\n4 28 28 4 96\ndirect\n0.017212 0.124856 0.497031 Sr\n0.483082 0.375347 0.002572 Sr\n0.231907 0.375779 0.246787 Sr\n0.268526 0.124609 0.253845 Sr\n0.020265 0.124841 0.995335 Ca\n0.022641 0.625062 0.495208 Ca\n0.022513 0.625078 0.995918 Ca\n0.522575 0.124907 0.496228 Ca\n0.523845 0.124846 0.994510 Ca\n0.522639 0.625119 0.495583 Ca\n0.522481 0.625199 0.995678 Ca\n0.478221 0.374799 0.505526 Ca\n0.478208 0.874721 0.004138 Ca\n0.477645 0.875179 0.504777 Ca\n0.977409 0.375374 0.004026 Ca\n0.977061 0.375486 0.504873 Ca\n0.977152 0.874619 0.004263 Ca\n0.977540 0.874520 0.504465 Ca\n0.227494 0.375579 0.744058 Ca\n0.227885 0.874227 0.246194 Ca\n0.227724 0.874410 0.744924 Ca\n0.728337 0.374993 0.246493 Ca\n0.727629 0.374661 0.744923 Ca\n0.727180 0.875007 0.245667 Ca\n0.727285 0.875322 0.745268 Ca\n0.273260 0.124810 0.754617 Ca\n0.272469 0.625304 0.254203 Ca\n0.272830 0.625213 0.754664 Ca\n0.770046 0.124938 0.253781 Ca\n0.771743 0.125022 0.754717 Ca\n0.772553 0.625004 0.254311 Ca\n0.772441 0.624960 0.754526 Ca\n-0.000010 0.999395 0.751257 Mn\n0.999099 0.500772 0.250086 Mn\n0.999861 0.500240 0.749931 Mn\n0.500772 0.999256 0.250297 Mn\n0.500232 -0.000040 0.750211 Mn\n0.501541 0.501533 0.250770 Mn\n0.500021 0.500652 0.748480 Mn\n0.250801 0.998928 0.500919 Mn\n0.249317 0.501327 0.998729 Mn\n0.249882 0.500811 0.501444 Mn\n0.749653 0.999491 0.999711 Mn\n0.748689 0.999299 0.499893 Mn\n0.751348 0.500840 0.000335 Mn\n0.749984 0.500277 0.500326 Mn\n0.250454 0.250412 0.502266 Mn\n0.250041 0.749946 0.999710 Mn\n0.250170 0.749887 0.500015 Mn\n0.750866 0.249549 0.000150 Mn\n0.748743 0.250470 0.500134 Mn\n0.750115 0.750088 0.999886 Mn\n0.749884 0.749918 0.500133 Mn\n0.999788 0.250473 0.751194 Mn\n0.999896 0.749715 0.249982 Mn\n0.999967 0.749863 0.749993 Mn\n0.501995 0.249048 0.250757 Mn\n0.500136 0.249210 0.748761 Mn\n0.500282 0.750155 0.250227 Mn\n0.500097 0.750113 0.750041 Mn\n0.997702 0.997905 0.248710 Cr\n0.250058 0.998771 0.998122 Cr\n0.248994 0.249695 0.997156 Cr\n0.996798 0.251535 0.248816 Cr\n0.102530 0.267511 0.104107 O\n0.104815 0.271439 0.605629 O\n0.104077 0.770819 0.102986 O\n0.103937 0.770263 0.603068 O\n0.608800 0.266866 0.107197 O\n0.604371 0.269740 0.602410 O\n0.603993 0.770290 0.103006 O\n0.603972 0.770260 0.603026 O\n0.397666 0.232071 0.397912 O\n0.396181 0.229240 0.894277 O\n0.396032 0.729609 0.396969 O\n0.396183 0.729677 0.896934 O\n0.889638 0.232709 0.391630 O\n0.896054 0.230327 0.897885 O\n0.896071 0.729795 0.397072 O\n0.896161 0.729726 0.897004 O\n0.142361 0.234954 0.357591 O\n0.145044 0.229896 0.853461 O\n0.146234 0.729782 0.353100 O\n0.145978 0.729822 0.852881 O\n0.645919 0.229638 0.353804 O\n0.645899 0.230272 0.853638 O\n0.646105 0.729591 0.352952 O\n0.646108 0.729584 0.853073 O\n0.358164 0.265654 0.141481 O\n0.353770 0.269760 0.648104 O\n0.353975 0.770488 0.146779 O\n0.354036 0.770230 0.647021 O\n0.853385 0.269629 0.145674 O\n0.854945 0.269910 0.646354 O\n0.853924 0.770626 0.147048 O\n0.853984 0.770382 0.647042 O\n0.356662 0.485480 0.143899 O\n0.353900 0.480653 0.647296 O\n0.355335 0.978768 0.144691 O\n0.353909 0.979353 0.647892 O\n0.854219 0.479588 0.146828 O\n0.854020 0.479653 0.647010 O\n0.852973 0.980023 0.145831 O\n0.854911 0.980036 0.646422 O\n0.144015 0.013846 0.356224 O\n0.145220 0.019773 0.854090 O\n0.144776 0.521613 0.354686 O\n0.145781 0.520533 0.852336 O\n0.645915 0.020126 0.353025 O\n0.646411 0.020274 0.853058 O\n0.646160 0.520649 0.353821 O\n0.645475 0.519884 0.853711 O\n0.398201 0.018356 0.398316 O\n0.397083 0.019486 0.896632 O\n0.395585 0.519943 0.396712 O\n0.394826 0.521747 0.894669 O\n0.890280 0.016702 0.391594 O\n0.896091 0.019615 0.897968 O\n0.895616 0.520599 0.397241 O\n0.896092 0.520335 0.896880 O\n0.102042 0.481357 0.101530 O\n0.103553 0.479997 0.603487 O\n0.104437 0.980845 0.104597 O\n0.105231 0.978263 0.605217 O\n0.608821 0.483686 0.107485 O\n0.604278 0.480397 0.602337 O\n0.603894 0.979215 0.102737 O\n0.604053 0.979564 0.603060 O\n0.003859 0.375800 0.288274 O\n0.009714 0.375127 0.789616 O\n0.009308 0.874288 0.287857 O\n0.009895 0.874858 0.789778 O\n0.509209 0.375326 0.287676 O\n0.510223 0.375153 0.780639 O\n0.510140 0.874705 0.289415 O\n0.509888 0.874874 0.789431 O\n0.496563 0.124144 0.210744 O\n0.490418 0.124724 0.710532 O\n0.490438 0.625923 0.211360 O\n0.490484 0.625238 0.710338 O\n0.991222 0.124449 0.214099 O\n0.989546 0.124967 0.719293 O\n0.989949 0.625264 0.210715 O\n0.990036 0.625012 0.710624 O\n0.239446 0.124533 0.029074 O\n0.246290 0.124864 0.538666 O\n0.239651 0.625618 0.038911 O\n0.240341 0.625177 0.539654 O\n0.741472 0.124505 0.038952 O\n0.741080 0.124893 0.539023 O\n0.740750 0.625507 0.039010 O\n0.740212 0.625092 0.539418 O\n0.260635 0.375618 0.469397 O\n0.254437 0.374577 0.961795 O\n0.260367 0.874342 0.461021 O\n0.259636 0.875155 0.960797 O\n0.759418 0.375511 0.461229 O\n0.758770 0.375175 0.961287 O\n0.759638 0.874486 0.460870 O\n0.759880 0.874819 0.960584 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.472544082801655,
"density_atomic": 0.09063337250632003,
"volume": 1765.354146882738,
"volume_molar": 6.644506977360978,
"formula_full": "Sr4 Ca28 Mn28 Cr4 O96",
"formula_reduced": "SrCa7Mn7CrO24",
"formula_anonymous": "ABC7D7E24",
"energy": -1231.80581942,
"energy_per_atom": -7.698786371375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1111.15381942,
"band_gap": 0.2398000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 92.0000446,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.937000Z",
"spacegroup": 1
},
{
"id": "mp-1229321",
"created_at": "2022-09-04T14:45:19.988261Z",
"structure_string": "Cs12 Mg12 P36 O108\n1.0\n-0.020107 0.000000 -12.205859\n0.000000 -12.258575 0.000000\n-18.389860 0.000000 2.182228\nCs Mg P O\n12 12 36 108\ndirect\n0.004073 0.133025 0.419176 Cs\n0.504073 0.866975 0.419176 Cs\n0.896585 0.735792 0.501326 Cs\n0.396585 0.264208 0.501326 Cs\n0.198261 0.110509 0.082570 Cs\n0.698261 0.889491 0.082570 Cs\n0.159394 0.621066 0.907883 Cs\n0.659394 0.378934 0.907883 Cs\n0.319717 0.700071 0.188385 Cs\n0.819717 0.299929 0.188385 Cs\n0.272729 0.233381 0.807431 Cs\n0.772729 0.766619 0.807431 Cs\n0.091139 0.963045 0.625315 Mg\n0.591139 0.036955 0.625315 Mg\n0.648599 0.562773 0.369378 Mg\n0.148599 0.437227 0.369378 Mg\n0.000529 0.923753 0.960813 Mg\n0.500529 0.076247 0.960813 Mg\n0.067790 0.462588 0.704794 Mg\n0.567790 0.537412 0.704794 Mg\n0.184467 0.934973 0.299476 Mg\n0.684467 0.065027 0.299476 Mg\n0.493943 0.579248 0.032061 Mg\n0.993943 0.420752 0.032061 Mg\n0.063805 0.416477 0.532120 P\n0.563805 0.583523 0.532120 P\n0.646028 0.605852 0.191848 P\n0.146028 0.394148 0.191848 P\n0.711105 0.795822 0.288636 P\n0.211105 0.204178 0.288636 P\n0.307339 0.578659 0.722930 P\n0.807339 0.421341 0.722930 P\n0.462480 0.810388 0.943529 P\n0.962480 0.189612 0.943529 P\n0.112435 0.722564 0.702179 P\n0.612435 0.277436 0.702179 P\n0.911998 0.924961 0.274918 P\n0.411998 0.075039 0.274918 P\n0.697074 0.300783 0.386088 P\n0.197074 0.699217 0.386088 P\n0.259523 0.942209 0.925715 P\n0.759523 0.057791 0.925715 P\n0.893273 0.440461 0.406634 P\n0.393273 0.559539 0.406634 P\n0.851989 0.077487 0.608277 P\n0.351989 0.922513 0.608277 P\n0.973455 0.689430 0.050668 P\n0.473455 0.310570 0.050668 P\n0.697167 0.102364 0.474510 P\n0.197167 0.897636 0.474510 P\n0.045102 0.223801 0.627611 P\n0.545102 0.776199 0.627611 P\n0.467257 0.613881 0.854980 P\n0.967257 0.386119 0.854980 P\n0.092708 0.913705 0.798667 P\n0.592708 0.086295 0.798667 P\n0.767594 0.563519 0.064200 P\n0.267594 0.436481 0.064200 P\n0.028060 0.882802 0.143298 P\n0.528060 0.117198 0.143298 P\n0.235154 0.484689 0.738750 O\n0.735154 0.515311 0.738750 O\n0.016386 0.298015 0.554591 O\n0.516386 0.701985 0.554591 O\n0.335544 0.837010 0.912616 O\n0.835544 0.162990 0.912616 O\n0.844605 0.027393 0.275885 O\n0.344605 0.972607 0.275885 O\n0.924381 0.982879 0.593952 O\n0.424381 0.017121 0.593952 O\n0.147784 0.396782 0.480246 O\n0.647784 0.603218 0.480246 O\n0.330533 0.039388 0.948112 O\n0.830533 0.960612 0.948112 O\n0.642399 0.537789 0.257699 O\n0.142399 0.462211 0.257699 O\n0.022525 0.753495 0.123904 O\n0.522525 0.246505 0.123904 O\n0.001371 0.948742 0.075479 O\n0.501371 0.051258 0.075479 O\n0.557121 0.570885 0.814677 O\n0.057121 0.429115 0.814677 O\n0.952321 0.467823 0.487646 O\n0.452321 0.532177 0.487646 O\n0.033984 0.583434 0.051300 O\n0.533984 0.416566 0.051300 O\n0.531399 0.911672 0.947500 O\n0.031399 0.088328 0.947500 O\n0.021373 0.919854 0.320030 O\n0.521373 0.080146 0.320030 O\n0.977106 0.401847 0.358916 O\n0.477106 0.598153 0.358916 O\n0.442709 0.552776 0.921837 O\n0.942709 0.447224 0.921837 O\n0.729796 0.038817 0.410609 O\n0.229796 0.961183 0.410609 O\n0.923588 0.180976 0.641611 O\n0.423588 0.819024 0.641611 O\n0.819470 0.534728 0.384095 O\n0.319470 0.465272 0.384095 O\n0.142149 0.797824 0.774993 O\n0.642149 0.202176 0.774993 O\n0.113744 0.129239 0.608070 O\n0.613744 0.870761 0.608070 O\n0.234661 0.680829 0.689201 O\n0.734661 0.319171 0.689201 O\n0.842846 0.820029 0.297569 O\n0.342846 0.179971 0.297569 O\n0.758463 0.060535 0.652010 O\n0.258463 0.939465 0.652010 O\n0.608178 0.057229 0.514965 O\n0.108178 0.942771 0.514965 O\n0.656699 0.224039 0.448976 O\n0.156699 0.775961 0.448976 O\n0.830808 0.461920 0.050845 O\n0.330808 0.538080 0.050845 O\n0.400618 0.561098 0.679303 O\n0.900618 0.438902 0.679303 O\n0.008853 0.889966 0.850213 O\n0.508853 0.110034 0.850213 O\n0.202990 0.966285 0.844291 O\n0.702990 0.033715 0.844291 O\n0.044834 0.628743 0.724236 O\n0.544834 0.371257 0.724236 O\n0.743715 0.556658 0.148394 O\n0.243715 0.443342 0.148394 O\n0.543733 0.623550 0.139769 O\n0.043733 0.376450 0.139769 O\n0.463174 0.742932 0.011307 O\n0.963174 0.257068 0.011307 O\n0.924361 0.896941 0.190044 O\n0.424361 0.103059 0.190044 O\n0.092084 0.486590 0.597338 O\n0.592084 0.513410 0.597338 O\n0.499951 0.739488 0.877217 O\n-0.000049 0.260512 0.877217 O\n0.972817 0.761173 0.985024 O\n0.472817 0.238827 0.985024 O\n0.648262 0.900109 0.274110 O\n0.148262 0.099891 0.274110 O\n0.846458 0.670917 0.065865 O\n0.346458 0.329083 0.065865 O\n0.664895 0.591971 0.015380 O\n0.164895 0.408029 0.015380 O\n0.687093 0.727282 0.351590 O\n0.187093 0.272718 0.351590 O\n0.064555 0.985799 0.734393 O\n0.564555 0.014201 0.734393 O\n0.806806 0.129526 0.528262 O\n0.306806 0.870474 0.528262 O\n0.712045 0.232307 0.320181 O\n0.212045 0.767693 0.320181 O\n0.089708 0.295233 0.689662 O\n0.589708 0.704767 0.689662 O\n0.354159 0.631584 0.802834 O\n0.854159 0.368416 0.802834 O\n0.135834 0.900981 0.189329 O\n0.635834 0.099019 0.189329 O\n0.068295 0.792935 0.639349 O\n0.568295 0.207065 0.639349 O\n0.175437 0.905286 0.973771 O\n0.675437 0.094714 0.973771 O\n0.697176 0.726383 0.213311 O\n0.197176 0.273617 0.213311 O\n0.622403 0.397307 0.380143 O\n0.122403 0.602693 0.380143 O\n0.819627 0.334376 0.423598 O\n0.319627 0.665624 0.423598 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Cs",
"Mg",
"P",
"O"
],
"chemical_system": "Cs-Mg-O-P",
"density": 2.853606949697539,
"density_atomic": 0.061043248089470384,
"volume": 2752.147129421494,
"volume_molar": 9.865367503337009,
"formula_full": "Cs12 Mg12 P36 O108",
"formula_reduced": "CsMg(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -1231.23654059,
"energy_per_atom": -7.3287889320833335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1157.04054059,
"band_gap": 4.8517,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.148000Z",
"spacegroup": 7
}
]
}