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{
"id": "mp-680432",
"created_at": "2022-09-04T14:41:55.727125Z",
"structure_string": "Sr40 Al24 O76\n1.0\n7.918401 0.000000 0.000000\n-0.008640 15.906865 0.000000\n-3.943631 -4.112825 16.964044\nSr Al O\n40 24 76\ndirect\n0.375240 0.323489 0.250580 Sr\n0.999788 0.882042 0.498207 Sr\n0.624600 0.172728 0.748951 Sr\n0.391570 0.832340 0.871133 Sr\n0.374564 0.828623 0.251751 Sr\n0.522002 0.667972 0.128295 Sr\n0.366725 0.562506 0.259258 Sr\n0.581203 0.925023 0.760895 Sr\n0.244676 0.025996 0.000021 Sr\n0.820585 0.575045 0.240174 Sr\n0.157165 0.750124 0.000148 Sr\n0.163949 0.477212 0.373326 Sr\n0.177241 0.424199 0.760015 Sr\n0.629605 0.437590 0.739306 Sr\n0.477809 0.333000 0.871946 Sr\n0.497576 0.382943 0.499134 Sr\n0.755890 0.974409 0.999354 Sr\n0.836937 0.522565 0.626103 Sr\n0.023547 0.347539 0.499508 Sr\n0.207623 0.977328 0.373524 Sr\n0.716176 0.750809 0.998215 Sr\n0.123667 0.671497 0.748460 Sr\n0.872664 0.822538 0.250587 Sr\n0.874609 0.328410 0.252693 Sr\n0.106825 0.936962 0.738182 Sr\n0.788684 0.022291 0.626907 Sr\n0.758475 0.528331 0.002321 Sr\n0.522906 0.150541 0.500468 Sr\n0.501543 0.618320 0.501577 Sr\n0.996330 0.118162 0.502455 Sr\n0.243068 0.472880 0.998244 Sr\n0.606069 0.168265 0.129229 Sr\n0.840896 0.249926 0.000146 Sr\n0.975068 0.650399 0.499605 Sr\n0.473686 0.849224 0.500635 Sr\n0.624510 0.676908 0.748885 Sr\n0.891264 0.062511 0.260314 Sr\n0.282492 0.249660 0.000505 Sr\n0.417011 0.074638 0.239525 Sr\n0.125313 0.176249 0.749176 Sr\n0.520820 0.911066 0.113062 Al\n0.914617 0.848747 0.852632 Al\n0.699923 0.462164 0.387844 Al\n0.785779 0.784900 0.642733 Al\n0.141948 0.715016 0.357382 Al\n0.935482 0.348819 0.852017 Al\n0.302344 0.262388 0.630213 Al\n0.685633 0.962136 0.387922 Al\n0.043637 0.433620 0.128193 Al\n0.855406 0.284625 0.642235 Al\n0.062594 0.651786 0.147639 Al\n0.212084 0.215367 0.357368 Al\n0.406813 0.589709 0.886607 Al\n0.312288 0.037909 0.611671 Al\n0.670900 0.237626 0.370828 Al\n0.953946 0.567157 0.871137 Al\n0.299288 0.538301 0.611780 Al\n0.696038 0.737662 0.370416 Al\n0.083312 0.151503 0.147941 Al\n0.478356 0.089819 0.886705 Al\n0.915042 0.066304 0.870729 Al\n0.326620 0.762772 0.629614 Al\n0.591975 0.410991 0.113121 Al\n0.083916 0.932532 0.128811 Al\n0.504667 0.878052 0.009963 O\n0.552631 0.771346 0.626987 O\n0.243702 0.485431 0.510609 O\n0.269663 0.985085 0.510717 O\n0.907248 0.462261 0.888199 O\n0.224798 0.713847 0.129123 O\n0.775030 0.286023 0.871544 O\n0.412059 0.316853 0.725935 O\n0.473130 0.472014 0.355295 O\n0.238745 0.819287 0.371000 O\n0.566795 0.329980 0.164004 O\n0.094045 0.785877 0.871146 O\n0.920751 0.073768 0.774139 O\n0.839682 0.866489 0.599447 O\n0.508839 0.007191 0.664163 O\n0.686655 0.181778 0.275284 O\n0.091548 0.360386 0.047018 O\n0.818270 0.433750 0.123352 O\n0.345048 0.151547 0.621463 O\n0.631002 0.015216 0.146673 O\n0.161357 0.134391 0.402271 O\n0.313098 0.817930 0.725671 O\n0.501824 0.375673 0.010646 O\n0.144014 0.166195 0.253345 O\n0.020538 0.037612 0.112757 O\n0.090597 0.538369 0.110439 O\n0.837582 0.669078 0.124787 O\n0.179027 0.568357 0.874475 O\n0.720956 0.348525 0.377605 O\n0.115231 0.029205 0.642937 O\n0.276036 0.651722 0.621279 O\n0.444048 0.230224 0.371983 O\n0.907109 0.639523 0.952906 O\n0.155761 0.508880 0.665309 O\n0.846836 0.490607 0.335354 O\n0.711823 0.832524 0.875819 O\n0.663137 0.710860 0.455257 O\n0.077742 0.923894 0.225004 O\n0.729437 0.014630 0.489175 O\n0.306475 0.931587 0.126147 O\n0.043038 0.139001 0.952397 O\n0.515444 0.514925 0.146794 O\n0.903988 0.213588 0.129076 O\n0.487379 0.990948 0.335024 O\n0.365732 0.986219 0.854136 O\n0.107128 0.665748 0.253151 O\n0.853926 0.833716 0.747220 O\n0.956010 0.860700 0.046125 O\n0.128644 0.319328 0.370755 O\n0.336497 0.291956 0.546614 O\n0.434115 0.670943 0.836449 O\n0.852274 0.574600 0.774528 O\n0.073743 0.270373 0.627637 O\n0.653881 0.848305 0.377504 O\n0.924616 0.729352 0.372987 O\n0.888297 0.332992 0.746364 O\n0.979193 0.962002 0.889213 O\n0.497418 0.124326 0.989851 O\n0.692187 0.067295 0.872931 O\n0.208407 0.791157 0.545890 O\n0.763141 0.366302 0.597665 O\n0.526988 0.529002 0.643319 O\n0.867431 0.680378 0.629686 O\n0.756233 0.515836 0.488719 O\n0.587674 0.681365 0.274667 O\n0.759305 0.180099 0.628484 O\n0.495490 0.624647 0.989242 O\n0.161104 0.332497 0.874376 O\n0.286400 0.168233 0.124496 O\n0.144665 0.426154 0.224764 O\n0.234737 0.633718 0.402311 O\n0.787574 0.210604 0.455248 O\n0.882266 0.971972 0.356636 O\n0.401744 0.170983 0.836457 O\n0.480863 0.485340 0.852204 O\n0.597368 0.829369 0.162751 O\n",
"nsites": 140,
"nelements": 3,
"elements": [
"Sr",
"Al",
"O"
],
"chemical_system": "Al-O-Sr",
"density": 4.171913687341913,
"density_atomic": 0.06552040282839482,
"volume": 2136.738999707854,
"volume_molar": 9.191245016873069,
"formula_full": "Sr40 Al24 O76",
"formula_reduced": "Sr10Al6O19",
"formula_anonymous": "A6B10C19",
"energy": -997.48269299,
"energy_per_atom": -7.124876378500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -945.27069299,
"band_gap": 3.7407,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028296,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.009000Z",
"spacegroup": 15
},
{
"id": "mp-1246818",
"created_at": "2022-09-04T14:42:12.526051Z",
"structure_string": "Sr40 Cd8 N32\n1.0\n11.231824 0.000000 0.504557\n0.000000 15.846645 0.000000\n-2.282709 0.000000 10.978653\nSr Cd N\n40 8 32\ndirect\n0.523161 0.750000 0.759367 Sr\n0.476839 0.250000 0.240633 Sr\n0.430545 0.750000 0.227944 Sr\n0.569455 0.250000 0.772056 Sr\n0.186758 0.617994 0.753783 Sr\n0.813242 0.117994 0.246217 Sr\n0.813242 0.382006 0.246217 Sr\n0.186758 0.882006 0.753783 Sr\n0.727754 0.379248 0.619442 Sr\n0.272246 0.879248 0.380558 Sr\n0.272246 0.620752 0.380558 Sr\n0.727754 0.120752 0.619442 Sr\n0.949715 0.250000 0.859303 Sr\n0.050285 0.750000 0.140697 Sr\n0.231788 0.483251 0.048430 Sr\n0.768212 0.983251 0.951570 Sr\n0.768212 0.516749 0.951570 Sr\n0.231788 0.016749 0.048430 Sr\n0.000000 0.500000 0.500000 Sr\n0.000000 0.000000 0.500000 Sr\n0.502500 0.392363 0.977490 Sr\n0.497500 0.892363 0.022510 Sr\n0.497500 0.607637 0.022510 Sr\n0.502500 0.107637 0.977490 Sr\n0.261221 0.367406 0.744997 Sr\n0.738779 0.867406 0.255003 Sr\n0.738779 0.632594 0.255003 Sr\n0.261221 0.132594 0.744997 Sr\n0.816846 0.639648 0.668618 Sr\n0.183154 0.139648 0.331382 Sr\n0.183154 0.360352 0.331382 Sr\n0.816846 0.860352 0.668618 Sr\n0.763886 0.750000 0.977849 Sr\n0.236114 0.250000 0.022151 Sr\n0.494171 0.476308 0.280889 Sr\n0.505829 0.976308 0.719111 Sr\n0.505829 0.523692 0.719111 Sr\n0.494171 0.023692 0.280889 Sr\n0.994817 0.250000 0.519517 Sr\n0.005183 0.750000 0.480483 Sr\n0.995905 0.455332 0.789403 Cd\n0.004095 0.955332 0.210597 Cd\n0.004095 0.544668 0.210597 Cd\n0.995905 0.044668 0.789403 Cd\n0.591623 0.750000 0.484662 Cd\n0.408377 0.250000 0.515338 Cd\n0.725808 0.250000 0.032495 Cd\n0.274192 0.750000 0.967505 Cd\n0.837138 0.250000 0.654550 N\n0.162862 0.750000 0.345450 N\n0.041213 0.750000 0.702830 N\n0.958787 0.250000 0.297170 N\n0.340011 0.366143 0.189672 N\n0.659989 0.866143 0.810328 N\n0.659989 0.633857 0.810328 N\n0.340011 0.133857 0.189672 N\n0.356428 0.513931 0.867294 N\n0.643572 0.013931 0.132706 N\n0.643572 0.486069 0.132706 N\n0.356428 0.986069 0.867294 N\n0.773704 0.526574 0.501443 N\n0.226296 0.026574 0.498557 N\n0.226296 0.473426 0.498557 N\n0.773704 0.973426 0.501443 N\n0.632899 0.405179 0.805971 N\n0.367101 0.905179 0.194029 N\n0.367101 0.594821 0.194029 N\n0.632899 0.094821 0.805971 N\n0.891842 0.633109 0.106993 N\n0.108158 0.133109 0.893007 N\n0.108158 0.366891 0.893007 N\n0.891842 0.866891 0.106993 N\n0.609300 0.750000 0.123537 N\n0.390700 0.250000 0.876463 N\n0.771475 0.473978 0.418766 N\n0.228525 0.973978 0.581234 N\n0.228525 0.526022 0.581234 N\n0.771475 0.026022 0.418766 N\n0.777799 0.750000 0.467442 N\n0.222201 0.250000 0.532558 N\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Sr",
"Cd",
"N"
],
"chemical_system": "Cd-N-Sr",
"density": 4.085287824530543,
"density_atomic": 0.04056165721730632,
"volume": 1972.3060024743427,
"volume_molar": 14.846880460866752,
"formula_full": "Sr40 Cd8 N32",
"formula_reduced": "Sr5CdN4",
"formula_anonymous": "AB4C5",
"energy": -377.11845619,
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"band_gap": 0.1899999999999999,
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"updated_at": "2021-11-28T01:35:38.146000Z",
"spacegroup": 11
},
{
"id": "mp-720269",
"created_at": "2022-09-04T14:47:40.769740Z",
"structure_string": "Sr40 Fe18 Co2 Mo20 O120\n1.0\n4.889416 -0.003139 -2.815181\n-16.258072 45.959118 -28.185199\n0.029953 0.033829 11.336025\nSr Fe Co Mo O\n40 18 2 20 120\ndirect\n0.250732 0.075073 0.750388 Sr\n0.250768 0.275009 0.750716 Sr\n0.249767 0.174835 0.749405 Sr\n0.249937 0.375019 0.749469 Sr\n0.251570 0.475109 0.750493 Sr\n0.251943 0.574800 0.751155 Sr\n0.249455 0.674634 0.748879 Sr\n0.257052 0.775441 0.756314 Sr\n0.256841 0.876040 0.756449 Sr\n0.250555 0.975017 0.750351 Sr\n0.250357 0.074806 0.248840 Sr\n0.250787 0.174745 0.250559 Sr\n0.250719 0.274961 0.249241 Sr\n0.250719 0.374971 0.248750 Sr\n0.250454 0.474971 0.250286 Sr\n0.250207 0.575102 0.249215 Sr\n0.244567 0.673560 0.245438 Sr\n0.244819 0.774396 0.243522 Sr\n0.246853 0.875585 0.247367 Sr\n0.248740 0.974778 0.248050 Sr\n0.749793 0.024898 0.750785 Sr\n0.749546 0.125029 0.749714 Sr\n0.749281 0.225029 0.751250 Sr\n0.749281 0.325039 0.750759 Sr\n0.749213 0.425255 0.749441 Sr\n0.749643 0.525194 0.751160 Sr\n0.751260 0.625222 0.751950 Sr\n0.753147 0.724415 0.752633 Sr\n0.755181 0.825604 0.756478 Sr\n0.755433 0.926440 0.754562 Sr\n0.748057 0.025200 0.248845 Sr\n0.748430 0.124891 0.249507 Sr\n0.750063 0.224981 0.250531 Sr\n0.749232 0.324991 0.249284 Sr\n0.750233 0.425165 0.250595 Sr\n0.749268 0.524927 0.249612 Sr\n0.749445 0.624983 0.249649 Sr\n0.743159 0.723960 0.243551 Sr\n0.742948 0.824559 0.243686 Sr\n0.750545 0.925366 0.251121 Sr\n0.000539 0.000203 0.502648 Fe\n0.001869 0.100078 0.501130 Fe\n0.999544 0.200108 0.498739 Fe\n0.000000 0.300000 0.500000 Fe\n0.000456 0.399892 0.501261 Fe\n0.998131 0.499922 0.498870 Fe\n-0.000539 0.599797 0.497352 Fe\n0.000000 0.800000 0.500000 Fe\n0.004239 0.999910 0.001385 Fe\n0.998920 0.099671 0.999474 Fe\n0.998547 0.200125 0.999898 Fe\n0.000000 0.300000 0.000000 Fe\n0.001453 0.399875 0.000102 Fe\n0.995761 0.600090 -0.001385 Fe\n0.000000 0.800000 0.000000 Fe\n0.005262 0.900775 0.005187 Fe\n0.001080 0.500329 0.000526 Fe\n0.994738 0.699225 0.994813 Fe\n-0.001274 0.699477 0.498623 Co\n0.001274 0.900523 0.501377 Co\n0.500050 0.049890 0.499802 Mo\n0.498867 0.149871 0.498855 Mo\n0.499880 0.250008 0.499863 Mo\n0.500120 0.349992 0.500137 Mo\n0.501133 0.450129 0.501145 Mo\n0.499950 0.550110 0.500198 Mo\n0.498617 0.649906 0.498645 Mo\n0.499645 0.749432 0.498759 Mo\n0.501383 0.950094 0.501355 Mo\n0.500355 0.850568 0.501241 Mo\n0.500769 0.049995 0.000071 Mo\n0.500024 0.149982 -0.000122 Mo\n0.499192 0.249887 0.999528 Mo\n0.500808 0.350113 0.000472 Mo\n0.499976 0.450018 0.000122 Mo\n0.499231 0.550005 -0.000071 Mo\n0.498925 0.649773 -0.000559 Mo\n0.498541 0.749508 0.998183 Mo\n0.501075 0.950227 0.000559 Mo\n0.501459 0.850492 0.001817 Mo\n0.247750 0.124879 0.749186 O\n0.250052 0.025304 0.750481 O\n0.248933 0.225507 0.753093 O\n0.249737 0.325447 0.753228 O\n0.249099 0.424986 0.749319 O\n0.247444 0.525276 0.750095 O\n0.255785 0.626075 0.757787 O\n0.260169 0.726489 0.761324 O\n0.253769 0.825125 0.753371 O\n0.258948 0.925694 0.759587 O\n0.214225 0.071488 0.499995 O\n0.213066 0.171430 0.500905 O\n0.213605 0.271350 0.499454 O\n0.213617 0.371381 0.498040 O\n0.214087 0.471711 0.500918 O\n0.214613 0.571747 0.501391 O\n0.217989 0.670687 0.500767 O\n0.221350 0.771147 0.501008 O\n0.224286 0.870265 0.499534 O\n0.215493 0.971571 0.499372 O\n0.289532 0.022324 0.499576 O\n0.291381 0.122347 0.500023 O\n0.293673 0.222325 0.504126 O\n0.291380 0.322327 0.503216 O\n0.290421 0.422591 0.500163 O\n0.293172 0.522792 0.502440 O\n0.288904 0.622212 0.502067 O\n0.295473 0.722669 0.500664 O\n0.290687 0.821884 0.499885 O\n0.287897 0.922468 0.499483 O\n0.248962 0.025127 0.250269 O\n0.248302 0.124973 0.248627 O\n0.254844 0.225437 0.253502 O\n0.253163 0.325274 0.252797 O\n0.248490 0.425073 0.249566 O\n0.250793 0.525140 0.250443 O\n0.250949 0.624839 0.249407 O\n0.258305 0.726128 0.259341 O\n0.257523 0.825577 0.257831 O\n0.248970 0.924787 0.249856 O\n0.749207 0.074860 0.749557 O\n0.751510 0.174927 0.750434 O\n0.746837 0.274726 0.747203 O\n0.745156 0.374563 0.746498 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"id": "mp-582108",
"created_at": "2022-09-04T14:42:03.999900Z",
"structure_string": "Sr42 Cd8 Bi36\n1.0\n9.005065 9.406122 0.000000\n-9.005065 9.406122 0.000000\n0.000000 0.631425 18.470315\nSr Cd Bi\n42 8 36\ndirect\n0.741282 0.402977 0.156309 Sr\n0.003079 0.260039 0.061408 Sr\n0.007989 0.769388 0.575864 Sr\n0.578875 0.927935 0.757663 Sr\n0.758525 0.070408 0.351241 Sr\n0.428458 0.679122 0.381638 Sr\n0.929592 0.241475 0.648759 Sr\n0.593476 0.593476 0.745856 Sr\n0.230612 0.992011 0.424136 Sr\n0.504960 0.181106 0.435410 Sr\n0.181106 0.504960 0.435410 Sr\n0.739961 0.996921 0.938592 Sr\n0.421125 0.072065 0.242337 Sr\n0.250517 0.924109 0.854414 Sr\n0.491071 0.745181 0.944053 Sr\n0.402977 0.741282 0.156309 Sr\n0.495040 0.818894 0.564590 Sr\n0.992011 0.230612 0.424136 Sr\n0.924109 0.250517 0.854414 Sr\n0.241475 0.929592 0.648759 Sr\n0.508929 0.254819 0.055947 Sr\n0.254346 0.254346 0.582261 Sr\n0.070408 0.758525 0.351241 Sr\n0.597023 0.258718 0.843691 Sr\n0.745654 0.745654 0.417739 Sr\n0.769388 0.007989 0.575864 Sr\n0.736106 0.736106 0.094057 Sr\n0.254819 0.508929 0.055947 Sr\n0.260039 0.003079 0.061408 Sr\n0.263894 0.263894 0.905943 Sr\n0.406524 0.406524 0.254144 Sr\n0.927935 0.578875 0.757663 Sr\n0.075891 0.749483 0.145586 Sr\n0.679122 0.428458 0.381638 Sr\n0.745181 0.491071 0.944053 Sr\n0.749483 0.075891 0.145586 Sr\n0.320878 0.571542 0.618362 Sr\n0.818894 0.495040 0.564590 Sr\n0.571542 0.320878 0.618362 Sr\n0.258718 0.597023 0.843691 Sr\n0.072065 0.421125 0.242337 Sr\n0.996921 0.739961 0.938592 Sr\n0.610105 0.856993 0.246780 Cd\n0.997827 0.997827 0.790631 Cd\n0.844960 0.844960 0.753214 Cd\n0.002173 0.002173 0.209369 Cd\n0.856993 0.610105 0.246780 Cd\n0.389895 0.143007 0.753220 Cd\n0.155040 0.155040 0.246786 Cd\n0.143007 0.389895 0.753220 Cd\n0.618003 0.618003 0.256196 Bi\n0.760825 0.396642 0.743666 Bi\n0.939615 0.939615 0.059297 Bi\n0.396642 0.760825 0.743666 Bi\n0.739433 0.739433 0.883318 Bi\n0.755786 0.244214 0.000000 Bi\n0.943545 0.542475 0.092651 Bi\n0.748548 0.748548 0.623807 Bi\n0.049252 0.049252 0.565531 Bi\n0.782710 0.079387 0.756599 Bi\n0.463482 0.463482 0.923601 Bi\n0.152827 0.152827 0.746918 Bi\n0.244943 0.755057 0.500000 Bi\n0.920613 0.217290 0.243401 Bi\n0.251452 0.251452 0.376193 Bi\n0.847173 0.847173 0.253082 Bi\n0.532815 0.928305 0.392812 Bi\n0.381997 0.381997 0.743804 Bi\n0.603358 0.239175 0.256334 Bi\n0.239175 0.603358 0.256334 Bi\n0.060385 0.060385 0.940703 Bi\n0.056455 0.457525 0.907349 Bi\n0.536518 0.536518 0.076399 Bi\n0.071695 0.467185 0.607188 Bi\n0.260567 0.260567 0.116682 Bi\n0.574702 0.574702 0.535638 Bi\n0.928305 0.532815 0.392812 Bi\n0.457525 0.056455 0.907349 Bi\n0.755057 0.244943 0.500000 Bi\n0.244214 0.755786 0.000000 Bi\n0.542475 0.943545 0.092651 Bi\n0.217290 0.920613 0.243401 Bi\n0.425298 0.425298 0.464362 Bi\n0.467185 0.071695 0.607188 Bi\n0.079387 0.782710 0.756599 Bi\n0.950748 0.950748 0.434469 Bi\n",
"nsites": 86,
"nelements": 3,
"elements": [
"Sr",
"Cd",
"Bi"
],
"chemical_system": "Bi-Cd-Sr",
"density": 6.422835866582536,
"density_atomic": 0.02748506029987423,
"volume": 3128.9725786191393,
"volume_molar": 21.910596863517004,
"formula_full": "Sr42 Cd8 Bi36",
"formula_reduced": "Sr21(Cd2Bi9)2",
"formula_anonymous": "A4B18C21",
"energy": -289.8416835,
"energy_per_atom": -3.37025213372093,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.8416835,
"band_gap": 0.1777999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2184835,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.423000Z",
"spacegroup": 12
}
]
}