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{
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{
"id": "mp-601211",
"created_at": "2022-09-04T14:44:56.467022Z",
"structure_string": "Sb8 H96 C40 N24 Cl32\n1.0\n10.125822 0.000000 0.000000\n0.000000 15.604420 0.000000\n0.000000 5.188086 16.678853\nSb H C N Cl\n8 96 40 24 32\ndirect\n0.533055 0.734856 0.667293 Sb\n0.145870 0.216478 0.830929 Sb\n0.033055 0.765144 0.332707 Sb\n0.645870 0.283522 0.169071 Sb\n0.354130 0.716478 0.830929 Sb\n0.466945 0.265144 0.332707 Sb\n0.854130 0.783522 0.169071 Sb\n0.966945 0.234856 0.667293 Sb\n0.814877 0.335749 0.352956 H\n0.341839 0.391359 0.511069 H\n0.621755 0.073776 0.843648 H\n0.378245 0.926224 0.156352 H\n0.459706 0.969224 0.585508 H\n0.005631 0.113186 0.416723 H\n0.924654 0.803604 0.664672 H\n0.662359 0.995900 0.790596 H\n0.182236 0.706512 0.170232 H\n0.040294 0.469224 0.585508 H\n0.096179 0.659466 0.736755 H\n0.837641 0.495900 0.790596 H\n0.216998 0.877875 0.978999 H\n0.795721 0.534831 0.514387 H\n0.648988 0.769509 0.935320 H\n0.989965 0.985654 0.206363 H\n0.481853 0.393293 0.682759 H\n0.841839 0.108641 0.488931 H\n0.575346 0.303604 0.664672 H\n0.817764 0.293488 0.829768 H\n0.292696 0.470371 0.019255 H\n0.597453 0.422370 0.835902 H\n0.851012 0.269509 0.935320 H\n0.903821 0.340534 0.263245 H\n0.314366 0.732189 0.098286 H\n0.642508 0.093161 0.972579 H\n0.489060 0.186154 0.643405 H\n0.317764 0.206512 0.170232 H\n0.673363 0.962506 0.399479 H\n0.596179 0.840534 0.263245 H\n0.716998 0.622125 0.021001 H\n0.010035 0.014346 0.793637 H\n0.348777 0.500893 0.525638 H\n0.351012 0.230491 0.064680 H\n0.162359 0.504100 0.209404 H\n0.848777 0.999107 0.474362 H\n0.424654 0.696396 0.335328 H\n0.685123 0.835749 0.352956 H\n0.158161 0.891359 0.511069 H\n0.602336 0.044785 0.315124 H\n0.682236 0.793488 0.829768 H\n0.185123 0.664251 0.647044 H\n0.632580 0.496803 0.738394 H\n0.651223 0.499107 0.474362 H\n0.792696 0.029629 0.980745 H\n0.494369 0.613186 0.416723 H\n0.658161 0.608641 0.488931 H\n0.173363 0.537494 0.600521 H\n0.402547 0.577630 0.164098 H\n0.142508 0.406839 0.027421 H\n0.314877 0.164251 0.647044 H\n0.897664 0.544785 0.315124 H\n0.171540 0.538369 0.102767 H\n0.489965 0.514346 0.793637 H\n0.704279 0.034831 0.514387 H\n0.540294 0.030776 0.414492 H\n0.326637 0.037494 0.600521 H\n0.010940 0.686154 0.643405 H\n0.102336 0.455215 0.684876 H\n0.867420 0.996803 0.738394 H\n0.685634 0.267811 0.901714 H\n0.337641 0.004100 0.209404 H\n0.295721 0.965169 0.485613 H\n0.397664 0.955215 0.684876 H\n0.783002 0.122125 0.021001 H\n0.357492 0.906839 0.027421 H\n0.204279 0.465169 0.485613 H\n0.828460 0.461631 0.897233 H\n0.185634 0.232189 0.098286 H\n0.148988 0.730491 0.064680 H\n0.994369 0.886814 0.583277 H\n0.328460 0.038369 0.102767 H\n0.505631 0.386814 0.583277 H\n0.989060 0.313846 0.356595 H\n0.981853 0.106707 0.317241 H\n0.403821 0.159466 0.736755 H\n0.075346 0.196396 0.335328 H\n0.207304 0.970371 0.019255 H\n0.510940 0.813846 0.356595 H\n0.367420 0.503197 0.261606 H\n0.671540 0.961631 0.897233 H\n0.959706 0.530776 0.414492 H\n0.518147 0.606707 0.317241 H\n0.902547 0.922370 0.835902 H\n0.878245 0.573776 0.843648 H\n0.097453 0.077630 0.164098 H\n0.151223 0.000893 0.525638 H\n0.283002 0.377875 0.978999 H\n0.018147 0.893293 0.682759 H\n0.857492 0.593161 0.972579 H\n0.826637 0.462506 0.399479 H\n0.814366 0.767811 0.901714 H\n0.510035 0.485654 0.206363 H\n0.132580 0.003197 0.261606 H\n0.121755 0.426224 0.156352 H\n0.707304 0.529629 0.980745 H\n0.187387 0.481856 0.157131 C\n0.248800 0.903305 0.028404 C\n0.748941 0.176307 0.343163 C\n0.788800 0.253121 0.889906 C\n0.312613 0.981856 0.157131 C\n0.285881 0.442479 0.528529 C\n0.863200 0.128010 0.840923 C\n0.251200 0.403305 0.028404 C\n0.214119 0.942479 0.528529 C\n0.211200 0.746879 0.110094 C\n0.871182 0.529768 0.378245 C\n0.395545 0.193934 0.672330 C\n0.248941 0.323693 0.656837 C\n0.510583 0.652704 0.353982 C\n0.371182 0.970232 0.621755 C\n0.895545 0.306066 0.327670 C\n0.989417 0.152704 0.353982 C\n0.628818 0.029768 0.378245 C\n0.751059 0.676307 0.343163 C\n0.128818 0.470232 0.621755 C\n0.687387 0.018144 0.842869 C\n0.751200 0.096695 0.971596 C\n0.907163 0.992579 0.798181 C\n0.010583 0.847296 0.646018 C\n0.812613 0.518144 0.842869 C\n0.251059 0.823693 0.656837 C\n0.748800 0.596695 0.971596 C\n0.592837 0.492579 0.798181 C\n0.604455 0.806066 0.327670 C\n0.489417 0.347296 0.646018 C\n0.092837 0.007421 0.201819 C\n0.136800 0.871990 0.159077 C\n0.288800 0.246879 0.110094 C\n0.714119 0.557521 0.471471 C\n0.711200 0.753121 0.889906 C\n0.407163 0.507421 0.201819 C\n0.636800 0.628010 0.840923 C\n0.104455 0.693934 0.672330 C\n0.785881 0.057521 0.471471 C\n0.363200 0.371990 0.159077 C\n0.272440 0.908322 0.608187 N\n0.627733 0.709905 0.343190 N\n0.174661 0.952720 0.165787 N\n0.151480 0.274278 0.703702 N\n0.539411 0.677814 0.793906 N\n0.199978 0.841891 0.103382 N\n0.674661 0.547280 0.834213 N\n0.300022 0.341891 0.103382 N\n0.772440 0.591678 0.391813 N\n0.348520 0.774278 0.703702 N\n0.372267 0.290095 0.656810 N\n0.127733 0.790095 0.656810 N\n0.848520 0.725722 0.296298 N\n0.651480 0.225722 0.296298 N\n0.872267 0.209905 0.343190 N\n0.800022 0.158109 0.896618 N\n0.825339 0.047280 0.834213 N\n0.699978 0.658109 0.896618 N\n0.325339 0.452720 0.165787 N\n0.460589 0.322186 0.206094 N\n0.039411 0.822186 0.206094 N\n0.960589 0.177814 0.793906 N\n0.227560 0.408322 0.608187 N\n0.727560 0.091678 0.391813 N\n0.572178 0.389440 0.366935 Cl\n0.493836 0.183434 0.473016 Cl\n0.404245 0.652579 0.972216 Cl\n0.258748 0.330830 0.354846 Cl\n0.427822 0.610560 0.633065 Cl\n0.338617 0.137150 0.321604 Cl\n0.919586 0.639175 0.155770 Cl\n0.235112 0.070488 0.836912 Cl\n0.080414 0.360825 0.844230 Cl\n0.904245 0.847421 0.027784 Cl\n0.764888 0.929512 0.163088 Cl\n0.580414 0.139175 0.155770 Cl\n0.927822 0.889440 0.366935 Cl\n0.130922 0.759962 0.854417 Cl\n0.095755 0.152579 0.972216 Cl\n0.741252 0.669170 0.645154 Cl\n0.735112 0.429512 0.163088 Cl\n0.072178 0.110560 0.633065 Cl\n0.506164 0.816566 0.526984 Cl\n0.419586 0.860825 0.844230 Cl\n0.661383 0.862850 0.678396 Cl\n0.758748 0.169170 0.645154 Cl\n0.161383 0.637150 0.321604 Cl\n0.630922 0.740038 0.145583 Cl\n0.838617 0.362850 0.678396 Cl\n0.993836 0.316566 0.526984 Cl\n0.241252 0.830830 0.354846 Cl\n0.595755 0.347421 0.027784 Cl\n0.006164 0.683434 0.473016 Cl\n0.264888 0.570488 0.836912 Cl\n0.369078 0.259962 0.854417 Cl\n0.869078 0.240038 0.145583 Cl\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Sb",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Sb",
"density": 1.904096573081712,
"density_atomic": 0.0758902345153532,
"volume": 2635.3851885849476,
"volume_molar": 7.93533028123885,
"formula_full": "Sb8 H96 C40 N24 Cl32",
"formula_reduced": "SbH12C5N3Cl4",
"formula_anonymous": "AB3C4D5E12",
"energy": -1062.97190051,
"energy_per_atom": -5.31485950255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1033.12390051,
"band_gap": 1.3002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015418,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.191000Z",
"spacegroup": 14
},
{
"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 O\n0.751698 0.475027 0.751373 O\n0.751038 0.574873 0.749731 O\n0.751030 0.675213 0.750144 O\n0.742477 0.774423 0.742169 O\n0.741695 0.873872 0.740659 O\n0.749051 0.975161 0.750593 O\n0.706828 0.077208 0.497560 O\n0.709579 0.177409 0.499837 O\n0.708620 0.277673 0.496784 O\n0.706327 0.377675 0.495874 O\n0.708619 0.477653 0.499977 O\n0.710468 0.577676 0.500424 O\n0.712103 0.677532 0.500517 O\n0.704527 0.877331 0.499336 O\n0.709313 0.778116 0.500115 O\n0.711096 0.977788 0.497933 O\n0.221384 0.070618 0.998007 O\n0.225156 0.170809 0.001353 O\n0.218296 0.270847 0.998252 O\n0.217773 0.370822 0.997668 O\n0.224975 0.470642 0.000988 O\n0.221245 0.570506 0.998529 O\n0.216666 0.671750 0.003843 O\n0.213111 0.771610 0.000595 O\n0.208638 0.870723 0.995741 O\n0.216215 0.971265 0.001027 O\n0.785387 0.028253 0.498609 O\n0.785913 0.128289 0.499082 O\n0.786383 0.228619 0.501960 O\n0.786395 0.328650 0.500546 O\n0.785775 0.528512 0.500005 O\n0.786934 0.428570 0.499095 O\n0.784507 0.628429 0.500628 O\n0.775714 0.729735 0.500466 O\n0.778650 0.828853 0.498992 O\n0.782011 0.929313 0.499233 O\n0.283872 0.021639 -0.000323 O\n0.282067 0.121567 -0.000025 O\n0.286156 0.221517 0.001787 O\n0.284445 0.321705 0.001374 O\n0.281079 0.421533 -0.000491 O\n0.285022 0.521329 0.000384 O\n0.286387 0.621257 0.999746 O\n0.290804 0.721779 0.004327 O\n0.283588 0.821081 -0.000884 O\n0.285489 0.921060 0.998752 O\n0.752556 0.074724 0.249905 O\n0.750901 0.175014 0.250681 O\n0.750263 0.274554 0.246772 O\n0.751067 0.374493 0.246907 O\n0.752250 0.475121 0.250814 O\n0.749948 0.574696 0.249519 O\n0.741052 0.674306 0.240413 O\n0.739831 0.873511 0.238676 O\n0.746231 0.774875 0.246629 O\n0.744215 0.973925 0.242213 O\n0.714978 0.078671 0.999616 O\n0.715555 0.278295 0.998626 O\n0.718921 0.178467 0.000491 O\n0.713844 0.378483 0.998213 O\n0.717933 0.478433 0.000025 O\n0.716128 0.578361 0.000323 O\n0.716412 0.778919 0.000884 O\n0.714511 0.678940 0.001248 O\n0.709196 0.878221 0.995673 O\n0.713613 0.978743 0.000254 O\n0.778755 0.029494 0.001471 O\n0.775025 0.129358 0.999012 O\n0.782227 0.229178 0.002332 O\n0.781704 0.329153 0.001748 O\n0.774844 0.429192 0.998647 O\n0.778616 0.529382 0.001993 O\n0.783785 0.628735 0.998973 O\n0.791362 0.729277 0.004259 O\n0.786889 0.828390 -0.000595 O\n0.783334 0.928250 0.996157 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Sr",
"Fe",
"Co",
"Mo",
"O"
],
"chemical_system": "Co-Fe-Mo-O-Sr",
"density": 5.498580649957593,
"density_atomic": 0.07822079582414534,
"volume": 2556.8648067661775,
"volume_molar": 7.6988998853180615,
"formula_full": "Sr40 Fe18 Co2 Mo20 O120",
"formula_reduced": "Sr20Fe9Co(MoO6)10",
"formula_anonymous": "AB9C10D20E60",
"energy": -1551.92860347,
"energy_per_atom": -7.75964301735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1361.56460347,
"band_gap": 0.2971000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.7159157,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.957000Z",
"spacegroup": 2
},
{
"id": "mp-1199766",
"created_at": "2022-09-04T14:46:08.866326Z",
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{
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{
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{
"id": "mp-686442",
"created_at": "2022-09-04T14:42:53.986759Z",
"structure_string": "Ba40 Y20 Cu2 Ru18 O120\n1.0\n5.169951 0.000057 2.984840\n3.439307 9.783516 5.982559\n-0.065190 0.032774 59.809726\nBa Y Cu Ru O\n40 20 2 18 120\ndirect\n0.252310 0.125436 0.024452 Ba\n0.249957 0.124772 0.125055 Ba\n0.256082 0.629170 0.022948 Ba\n0.250101 0.125156 0.224948 Ba\n0.250399 0.625179 0.124884 Ba\n0.750389 0.376380 0.074645 Ba\n0.750152 0.374945 0.174981 Ba\n0.249993 0.125134 0.324975 Ba\n0.250048 0.625077 0.224974 Ba\n0.751772 0.874438 0.074757 Ba\n0.249966 0.125056 0.424996 Ba\n0.250069 0.625044 0.324978 Ba\n0.750072 0.374964 0.274993 Ba\n0.750019 0.874881 0.175020 Ba\n0.750049 0.374885 0.375014 Ba\n0.249877 0.125059 0.525014 Ba\n0.249975 0.625010 0.425003 Ba\n0.750067 0.875007 0.274986 Ba\n0.249470 0.123640 0.625378 Ba\n0.749975 0.874975 0.375011 Ba\n0.749921 0.374863 0.475042 Ba\n0.250007 0.625123 0.524975 Ba\n0.248230 0.625468 0.625261 Ba\n0.749975 0.874943 0.475016 Ba\n0.749970 0.375193 0.574967 Ba\n0.254029 0.115897 0.726015 Ba\n0.249333 0.125231 0.825088 Ba\n0.747749 0.374487 0.675552 Ba\n0.749574 0.874810 0.575123 Ba\n0.238908 0.629488 0.726320 Ba\n0.256089 0.117304 0.925321 Ba\n0.743677 0.870835 0.677096 Ba\n0.255487 0.627521 0.823399 Ba\n0.743765 0.382864 0.774674 Ba\n0.240693 0.630359 0.925790 Ba\n0.750658 0.374770 0.874914 Ba\n0.759537 0.869511 0.774190 Ba\n0.746116 0.383927 0.973992 Ba\n0.744641 0.872521 0.876569 Ba\n0.760797 0.870613 0.973719 Ba\n0.005406 0.998520 0.999215 Y\n0.000920 0.000568 0.099703 Y\n0.000645 0.504580 0.998956 Y\n0.000130 0.000158 0.199942 Y\n0.001590 0.500449 0.099592 Y\n0.000050 0.000011 0.299987 Y\n0.000389 0.500039 0.199914 Y\n0.000040 0.999994 0.399993 Y\n0.000024 0.500049 0.299986 Y\n0.000010 0.500031 0.399991 Y\n0.999665 -0.000005 0.500068 Y\n0.998344 0.999551 0.600421 Y\n0.999930 0.499879 0.500039 Y\n0.004147 0.997671 0.799636 Y\n0.994484 0.501479 0.700808 Y\n0.999303 0.995308 0.701078 Y\n0.999074 0.499363 0.600313 Y\n0.000086 0.995801 0.900823 Y\n0.999871 0.504329 0.799160 Y\n0.995945 0.502247 0.900361 Y\n0.499844 0.750036 0.750022 Cu\n0.500122 0.749951 0.949990 Cu\n0.501220 0.250599 0.049646 Ru\n0.500339 0.750307 0.049874 Ru\n0.500329 0.250014 0.149933 Ru\n0.499961 0.250021 0.250005 Ru\n0.500026 0.749965 0.150007 Ru\n0.500026 0.250025 0.349984 Ru\n0.500006 0.749976 0.250002 Ru\n0.500203 0.249993 0.449962 Ru\n0.500027 0.750025 0.349984 Ru\n0.500150 0.750036 0.449966 Ru\n0.499767 0.250034 0.550039 Ru\n0.500032 0.750121 0.549963 Ru\n0.498906 0.249477 0.650330 Ru\n0.500074 0.249762 0.750031 Ru\n0.499670 0.749749 0.650119 Ru\n0.499857 0.249943 0.850034 Ru\n0.499797 0.250117 0.950017 Ru\n0.499872 0.749927 0.850035 Ru\n0.265092 0.132453 0.073615 O\n0.263341 0.366179 0.026854 O\n0.733825 0.132112 0.026813 O\n0.265819 0.366078 0.073620 O\n0.733857 0.132454 0.073615 O\n0.735764 0.366181 0.026854 O\n0.264762 0.632533 0.073735 O\n0.262728 0.867549 0.027045 O\n0.264926 0.132596 0.173508 O\n0.264875 0.367181 0.126558 O\n0.732682 0.631745 0.027115 O\n0.734610 0.132460 0.126585 O\n0.264388 0.867116 0.073700 O\n0.265294 0.367080 0.173526 O\n0.734802 0.132590 0.173509 O\n0.735185 0.367176 0.126559 O\n0.732827 0.632534 0.073735 O\n0.731720 0.867549 0.027045 O\n0.264552 0.867302 0.126633 O\n0.264862 0.367331 0.226560 O\n0.264778 0.632612 0.173541 O\n0.264864 0.132591 0.273505 O\n0.734672 0.132531 0.226559 O\n0.734562 0.632366 0.126614 O\n0.264975 0.867302 0.173545 O\n0.265088 0.367350 0.273513 O\n0.734511 0.867298 0.126635 O\n0.734903 0.132587 0.273506 O\n0.734870 0.367326 0.226561 O\n0.734596 0.632606 0.173542 O\n0.264900 0.132592 0.373480 O\n0.264934 0.367399 0.326521 O\n0.264839 0.632605 0.273507 O\n0.264828 0.867326 0.226559 O\n0.734838 0.132577 0.326517 O\n0.734681 0.632549 0.226553 O\n0.265127 0.367452 0.373484 O\n0.265102 0.867338 0.273512 O\n0.735109 0.132590 0.373480 O\n0.734931 0.867322 0.226560 O\n0.735056 0.367394 0.326522 O\n0.734878 0.632602 0.273508 O\n0.265061 0.132638 0.473444 O\n0.264890 0.632608 0.373480 O\n0.264965 0.867382 0.326521 O\n0.265098 0.367411 0.426493 O\n0.734927 0.132651 0.426484 O\n0.265247 0.367515 0.473448 O\n0.734827 0.632592 0.326516 O\n0.265136 0.867437 0.373485 O\n0.735219 0.132639 0.473445 O\n0.735068 0.867377 0.326522 O\n0.735140 0.367411 0.426494 O\n0.735080 0.632607 0.373481 O\n0.264712 0.132767 0.573452 O\n0.265157 0.367422 0.526489 O\n0.264999 0.632642 0.473446 O\n0.265126 0.867395 0.426491 O\n0.265274 0.367595 0.573427 O\n0.734917 0.632659 0.426484 O\n0.265238 0.867498 0.473454 O\n0.734757 0.132891 0.526470 O\n0.735234 0.132767 0.573453 O\n0.735112 0.367422 0.526489 O\n0.735254 0.632644 0.473446 O\n0.735164 0.867397 0.426491 O\n0.263974 0.133680 0.673176 O\n0.265860 0.367682 0.626359 O\n0.265379 0.632645 0.573377 O\n0.265365 0.867406 0.526456 O\n0.734487 0.133762 0.626350 O\n0.265323 0.867686 0.573399 O\n0.265863 0.368034 0.673220 O\n0.735074 0.632670 0.526451 O\n0.736905 0.133680 0.673177 O\n0.735561 0.632646 0.573377 O\n0.735265 0.867406 0.526456 O\n0.735185 0.367681 0.626359 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O\n0.734626 0.366029 0.926595 O\n0.734602 0.632707 0.873226 O\n0.732352 0.867336 0.826767 O\n0.265066 0.631248 0.973822 O\n0.264619 0.868706 0.926280 O\n0.261480 0.868890 0.973926 O\n0.738890 0.630382 0.926145 O\n0.734221 0.631246 0.973822 O\n0.735166 0.868706 0.926279 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
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"Y",
"Cu",
"Ru",
"O"
],
"chemical_system": "Ba-Cu-O-Ru-Y",
"density": 6.110944932240432,
"density_atomic": 0.0660849321103481,
"volume": 3026.4084960553723,
"volume_molar": 9.11272898025268,
"formula_full": "Ba40 Y20 Cu2 Ru18 O120",
"formula_reduced": "Ba20Y10Cu(Ru3O20)3",
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"energy": -1534.31128554,
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"total_magnetization": 49.8845249,
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"updated_at": "2021-11-28T01:35:53.825000Z",
"spacegroup": 10
},
{
"id": "mp-1203909",
"created_at": "2022-09-04T14:46:08.506455Z",
"structure_string": "K4 Zn4 Si12 H132 C48\n1.0\n11.733618 0.000000 0.000000\n0.000000 19.815374 0.000000\n-4.807458 0.000000 10.851660\nK Zn Si H C\n4 4 12 132 48\ndirect\n0.434711 0.374107 0.704463 K\n0.565289 0.874107 0.795537 K\n0.565289 0.625893 0.295537 K\n0.434711 0.125893 0.204463 K\n0.419752 0.625506 0.852851 Zn\n0.580248 0.125506 0.647149 Zn\n0.580248 0.374494 0.147149 Zn\n0.419752 0.874494 0.352851 Zn\n0.292875 0.561927 0.566740 Si\n0.707125 0.061927 0.933260 Si\n0.707125 0.438073 0.433260 Si\n0.292875 0.938073 0.066740 Si\n0.196133 0.622298 0.964790 Si\n0.803867 0.122298 0.535210 Si\n0.803867 0.377702 0.035210 Si\n0.196133 0.877702 0.464790 Si\n0.695771 0.694163 0.935944 Si\n0.304229 0.194163 0.564056 Si\n0.304229 0.305837 0.064056 Si\n0.695771 0.805837 0.435944 Si\n0.337474 0.507914 0.770155 H\n0.662526 0.007914 0.729845 H\n0.662526 0.492086 0.229845 H\n0.337474 0.992086 0.270155 H\n0.478323 0.525842 0.749478 H\n0.521677 0.025842 0.750522 H\n0.521677 0.474158 0.250522 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H\n0.871034 0.032592 0.699170 H\n0.871034 0.467408 0.199170 H\n0.128966 0.967408 0.300830 H\n0.489583 0.748729 0.893938 H\n0.510417 0.248729 0.606062 H\n0.510417 0.251271 0.106062 H\n0.489583 0.751271 0.393938 H\n0.501613 0.721959 0.753552 H\n0.498387 0.221960 0.746448 H\n0.498387 0.278041 0.246448 H\n0.501613 0.778041 0.253552 H\n0.737831 0.653765 0.756744 H\n0.262169 0.153765 0.743256 H\n0.262169 0.346235 0.243256 H\n0.737831 0.846235 0.256744 H\n0.848734 0.619281 0.895642 H\n0.151266 0.119281 0.604358 H\n0.151266 0.380719 0.104358 H\n0.848734 0.880719 0.395642 H\n0.694833 0.585832 0.828542 H\n0.305167 0.085832 0.671458 H\n0.305167 0.414168 0.171458 H\n0.694833 0.914168 0.328542 H\n0.337607 0.622831 0.404266 H\n0.662393 0.122831 0.095734 H\n0.662393 0.377169 0.595734 H\n0.337607 0.877169 0.904266 H\n0.426558 0.658189 0.552201 H\n0.573442 0.158189 0.947799 H\n0.573442 0.341811 0.447799 H\n0.426558 0.841811 0.052201 H\n0.473592 0.580114 0.510424 H\n0.526408 0.080114 0.989576 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C\n0.392104 0.889258 0.002109 C\n0.236868 0.484773 0.462884 C\n0.763132 0.984773 0.037116 C\n0.763132 0.515227 0.537116 C\n0.236868 0.015227 0.962884 C\n0.146632 0.611757 0.538415 C\n0.853368 0.111757 0.961585 C\n0.853368 0.388243 0.461585 C\n0.146632 0.888243 0.038415 C\n0.365570 0.622718 0.997994 C\n0.634430 0.122718 0.502006 C\n0.634430 0.377282 0.002006 C\n0.365570 0.877282 0.497994 C\n0.113376 0.695319 0.861873 C\n0.886624 0.195319 0.638127 C\n0.886624 0.304681 0.138127 C\n0.113376 0.804681 0.361873 C\n0.161966 0.630086 0.107650 C\n0.838034 0.130086 0.392350 C\n0.838034 0.369914 0.892350 C\n0.161966 0.869914 0.607650 C\n0.119627 0.540983 0.888156 C\n0.880373 0.040983 0.611844 C\n0.880373 0.459017 0.111844 C\n0.119627 0.959017 0.388156 C\n0.526181 0.709647 0.851419 C\n0.473819 0.209647 0.648581 C\n0.473819 0.290353 0.148581 C\n0.526181 0.790353 0.351419 C\n0.749672 0.632638 0.846306 C\n0.250328 0.132638 0.653694 C\n0.250328 0.367362 0.153694 C\n0.749672 0.867362 0.346306 C\n0.805299 0.769745 0.970030 C\n0.194701 0.269745 0.529970 C\n0.194701 0.230255 0.029970 C\n0.805299 0.730255 0.470030 C\n0.729905 0.658154 0.094622 C\n0.270095 0.158154 0.405378 C\n0.270095 0.341846 0.905378 C\n0.729905 0.841846 0.594622 C\n",
"nsites": 200,
"nelements": 5,
"elements": [
"K",
"Zn",
"Si",
"H",
"C"
],
"chemical_system": "C-H-K-Si-Zn",
"density": 0.9639238711987713,
"density_atomic": 0.07926830989806911,
"volume": 2523.076375126194,
"volume_molar": 7.59716053962025,
"formula_full": "K4 Zn4 Si12 H132 C48",
"formula_reduced": "KZnSi3(H11C4)3",
"formula_anonymous": "ABC3D12E33",
"energy": -1002.50666074,
"energy_per_atom": -5.0125333037,
"energy_above_hull": null,
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"band_gap": 2.7228,
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"updated_at": "2021-11-28T01:37:22.439000Z",
"spacegroup": 14
},
{
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