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{
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{
"id": "mp-759225",
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"structure_string": "Li8 Cr16 P16 O60\n1.0\n7.033730 5.517522 0.000000\n-7.033730 5.517522 0.000000\n0.000000 3.697496 17.931655\nLi Cr P O\n8 16 16 60\ndirect\n0.469688 0.011214 0.251606 Li\n0.310085 0.454726 0.446120 Li\n0.545274 0.689915 0.053880 Li\n0.011214 0.469688 0.751606 Li\n0.988786 0.530312 0.248394 Li\n0.454726 0.310085 0.946120 Li\n0.689915 0.545274 0.553880 Li\n0.530312 0.988786 0.748394 Li\n0.951094 0.842683 0.067567 Cr\n0.908327 0.286311 0.435047 Cr\n0.000000 0.500000 0.000000 Cr\n0.842683 0.951094 0.567567 Cr\n0.815991 0.184009 0.250000 Cr\n0.540620 0.459380 0.250000 Cr\n0.050074 0.949926 0.250000 Cr\n0.286311 0.908327 0.935047 Cr\n0.713689 0.091673 0.064953 Cr\n0.949926 0.050074 0.750000 Cr\n0.184009 0.815991 0.750000 Cr\n0.459380 0.540620 0.750000 Cr\n0.157317 0.048906 0.432433 Cr\n0.091673 0.713689 0.564953 Cr\n0.048906 0.157317 0.932433 Cr\n0.500000 0.000000 0.500000 Cr\n0.777993 0.912070 0.399287 P\n0.973929 0.690492 0.395832 P\n0.693892 0.838699 0.179003 P\n0.912070 0.777993 0.899287 P\n0.690492 0.973929 0.895832 P\n0.758390 0.447618 0.120158 P\n0.838699 0.693892 0.679003 P\n0.552382 0.241610 0.379842 P\n0.447618 0.758390 0.620158 P\n0.161301 0.306108 0.320997 P\n0.241610 0.552382 0.879842 P\n0.309508 0.026071 0.104168 P\n0.087930 0.222007 0.100713 P\n0.306108 0.161301 0.820997 P\n0.026071 0.309508 0.604168 P\n0.222007 0.087930 0.600713 P\n0.843709 0.976212 0.317125 O\n0.867492 0.830439 0.178211 O\n0.806851 0.740444 0.415491 O\n0.604980 0.891051 0.420650 O\n0.925286 0.521402 0.431554 O\n0.976212 0.843709 0.817125 O\n0.678084 0.846130 0.092013 O\n0.882031 0.597381 0.077571 O\n0.002512 0.332784 0.304400 O\n0.830439 0.867492 0.678211 O\n0.577504 0.705265 0.230590 O\n0.740444 0.806851 0.915491 O\n0.891051 0.604980 0.920650 O\n0.521402 0.925286 0.931554 O\n0.810744 0.405302 0.196661 O\n0.279255 0.978848 0.189643 O\n0.878005 0.014496 0.449647 O\n0.091470 0.793781 0.434673 O\n0.675737 0.236160 0.431369 O\n0.846130 0.678084 0.592013 O\n0.523574 0.406292 0.366109 O\n0.597381 0.882031 0.577571 O\n0.593708 0.476426 0.133891 O\n0.763840 0.324263 0.068631 O\n0.206219 0.908530 0.065327 O\n0.985504 0.121995 0.050353 O\n0.332784 0.002512 0.804400 O\n0.705265 0.577504 0.730590 O\n0.021152 0.720745 0.310357 O\n0.594698 0.189256 0.303339 O\n0.405302 0.810744 0.696661 O\n0.978848 0.279255 0.689643 O\n0.294735 0.422496 0.269410 O\n0.667216 0.997488 0.195600 O\n0.014496 0.878005 0.949647 O\n0.793781 0.091470 0.934673 O\n0.236160 0.675737 0.931369 O\n0.406292 0.523574 0.866109 O\n0.402619 0.117969 0.422429 O\n0.476426 0.593708 0.633891 O\n0.153870 0.321916 0.407987 O\n0.324263 0.763840 0.568631 O\n0.908530 0.206219 0.565327 O\n0.121995 0.985504 0.550353 O\n0.720745 0.021152 0.810357 O\n0.189256 0.594698 0.803339 O\n0.478598 0.074714 0.068446 O\n0.108949 0.395020 0.079350 O\n0.259556 0.193149 0.084509 O\n0.422496 0.294735 0.769410 O\n0.169561 0.132508 0.321789 O\n0.997488 0.667216 0.695600 O\n0.117969 0.402619 0.922429 O\n0.321916 0.153870 0.907987 O\n0.023788 0.156291 0.182875 O\n0.074714 0.478598 0.568446 O\n0.395020 0.108949 0.579350 O\n0.193149 0.259556 0.584509 O\n0.132508 0.169561 0.821789 O\n0.156291 0.023788 0.682875 O\n",
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{
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{
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"structure_string": "Sr32 Mn16 Bi32 O104\n1.0\n0.000000 -5.532395 0.000000\n-22.224361 0.000000 0.000000\n0.000000 0.000000 -23.774908\nSr Mn Bi O\n32 16 32 104\ndirect\n0.754255 0.383276 0.681102 Sr\n0.254255 0.616724 0.318898 Sr\n0.254255 0.116724 0.181102 Sr\n0.754255 0.883276 0.818898 Sr\n0.247640 0.262656 0.667281 Sr\n0.747640 0.737344 0.332719 Sr\n0.747640 0.237344 0.167281 Sr\n0.247640 0.762656 0.832719 Sr\n0.747042 0.130926 0.648966 Sr\n0.247042 0.869074 0.351034 Sr\n0.247042 0.369074 0.148966 Sr\n0.747042 0.630926 0.851034 Sr\n0.244824 0.990156 0.646839 Sr\n0.744824 0.009844 0.353161 Sr\n0.744824 0.509844 0.146839 Sr\n0.244824 0.490156 0.853161 Sr\n0.749404 0.861505 0.666621 Sr\n0.249404 0.138495 0.333379 Sr\n0.249404 0.638495 0.166621 Sr\n0.749404 0.361505 0.833379 Sr\n0.253416 0.739042 0.680704 Sr\n0.753416 0.260958 0.319296 Sr\n0.753416 0.760958 0.180704 Sr\n0.253416 0.239042 0.819296 Sr\n0.751603 0.619296 0.691470 Sr\n0.251603 0.380704 0.308530 Sr\n0.251603 0.880704 0.191470 Sr\n0.751603 0.119296 0.808530 Sr\n0.251882 0.502139 0.691989 Sr\n0.751882 0.497861 0.308011 Sr\n0.751882 0.997861 0.191989 Sr\n0.251882 0.002139 0.808011 Sr\n0.251269 0.373513 0.761822 Mn\n0.751269 0.626487 0.238178 Mn\n0.751269 0.126487 0.261822 Mn\n0.251269 0.873513 0.738178 Mn\n0.749621 0.248973 0.741579 Mn\n0.249621 0.751027 0.258421 Mn\n0.249621 0.251027 0.241579 Mn\n0.749621 0.748973 0.758421 Mn\n0.248517 0.124834 0.724778 Mn\n0.748517 0.875166 0.275222 Mn\n0.748517 0.375166 0.224778 Mn\n0.248517 0.624834 0.775222 Mn\n0.748208 0.997178 0.723387 Mn\n0.248208 0.002822 0.276613 Mn\n0.248208 0.502822 0.223387 Mn\n0.748208 0.497178 0.776613 Mn\n0.276551 0.391527 0.566280 Bi\n0.776551 0.608473 0.433720 Bi\n0.776551 0.108473 0.066280 Bi\n0.276551 0.891527 0.933720 Bi\n0.728384 0.272325 0.557473 Bi\n0.228384 0.727675 0.442527 Bi\n0.228384 0.227675 0.057473 Bi\n0.728384 0.772325 0.942527 Bi\n0.259893 0.128705 0.553898 Bi\n0.759893 0.871295 0.446102 Bi\n0.759893 0.371295 0.053898 Bi\n0.259893 0.628705 0.946102 Bi\n0.753840 0.997795 0.551523 Bi\n0.253840 0.002204 0.448477 Bi\n0.253840 0.502205 0.051523 Bi\n0.753840 0.497796 0.948477 Bi\n0.231461 0.850614 0.556260 Bi\n0.731461 0.149386 0.443740 Bi\n0.731461 0.649386 0.056260 Bi\n0.231461 0.350614 0.943740 Bi\n0.774528 0.731125 0.567819 Bi\n0.274528 0.268875 0.432181 Bi\n0.274528 0.768875 0.067819 Bi\n0.774528 0.231125 0.932181 Bi\n0.231359 0.616621 0.574382 Bi\n0.731359 0.383379 0.425618 Bi\n0.731359 0.883379 0.074382 Bi\n0.231359 0.116621 0.925618 Bi\n0.730228 0.503859 0.573677 Bi\n0.230228 0.496141 0.426323 Bi\n0.230228 0.996141 0.073677 Bi\n0.730228 0.003859 0.926323 Bi\n0.661134 0.400631 0.572246 O\n0.161134 0.599369 0.427754 O\n0.161134 0.099369 0.072246 O\n0.661134 0.900631 0.927754 O\n0.344449 0.292898 0.560152 O\n0.844449 0.707102 0.439848 O\n0.844449 0.207102 0.060152 O\n0.344449 0.792898 0.939848 O\n0.660553 0.179145 0.548660 O\n0.160553 0.820855 0.451340 O\n0.160553 0.320855 0.048660 O\n0.660553 0.679145 0.951340 O\n0.989575 0.062828 0.582944 O\n0.489575 0.937172 0.417056 O\n0.489575 0.437172 0.082944 O\n0.989575 0.562828 0.917056 O\n0.487263 0.060594 0.584831 O\n0.987263 0.939406 0.415169 O\n0.987263 0.439406 0.084831 O\n0.487263 0.560594 0.915169 O\n0.163939 0.942926 0.546061 O\n0.663939 0.057074 0.453939 O\n0.663939 0.557074 0.046061 O\n0.163939 0.442926 0.953939 O\n0.849629 0.828183 0.566073 O\n0.349629 0.171817 0.433927 O\n0.349629 0.671817 0.066073 O\n0.849629 0.328183 0.933927 O\n0.159445 0.719476 0.572915 O\n0.659445 0.280524 0.427085 O\n0.659445 0.780524 0.072915 O\n0.159445 0.219476 0.927085 O\n0.842718 0.610206 0.579221 O\n0.342718 0.389794 0.420779 O\n0.342718 0.889794 0.079221 O\n0.842718 0.110206 0.920779 O\n0.340789 0.509623 0.579270 O\n0.840789 0.490377 0.420730 O\n0.840789 0.990377 0.079270 O\n0.340789 0.009623 0.920730 O\n0.227296 0.385249 0.653952 O\n0.727296 0.614751 0.346048 O\n0.727296 0.114751 0.153952 O\n0.227296 0.885249 0.846048 O\n0.763520 0.266730 0.646760 O\n0.263520 0.733270 0.353240 O\n0.263520 0.233270 0.146760 O\n0.763520 0.766730 0.853240 O\n0.231991 0.156702 0.638634 O\n0.731991 0.843298 0.361366 O\n0.731991 0.343298 0.138634 O\n0.231991 0.656702 0.861366 O\n0.733013 0.967991 0.638221 O\n0.233013 0.032009 0.361779 O\n0.233013 0.532009 0.138221 O\n0.733013 0.467991 0.861779 O\n0.264410 0.857703 0.649423 O\n0.764410 0.142297 0.350577 O\n0.764410 0.642297 0.149423 O\n0.264410 0.357703 0.850577 O\n0.727502 0.734454 0.656571 O\n0.227502 0.265546 0.343429 O\n0.227502 0.765546 0.156571 O\n0.727502 0.234454 0.843429 O\n0.271109 0.618159 0.662722 O\n0.771109 0.381841 0.337278 O\n0.771109 0.881841 0.162722 O\n0.271109 0.118159 0.837278 O\n0.771617 0.502460 0.661674 O\n0.271617 0.497540 0.338326 O\n0.271617 0.997540 0.161674 O\n0.771617 0.002460 0.838326 O\n0.008656 0.437794 0.762562 O\n0.508656 0.562206 0.237438 O\n0.508656 0.062206 0.262562 O\n0.008656 0.937794 0.737438 O\n0.507379 0.433809 0.758383 O\n0.007379 0.566191 0.241617 O\n0.007379 0.066191 0.258383 O\n0.507379 0.933809 0.741617 O\n0.993083 0.313075 0.751180 O\n0.493083 0.686925 0.248820 O\n0.493083 0.186925 0.251180 O\n0.993083 0.813075 0.748820 O\n0.492592 0.309644 0.748419 O\n0.992592 0.690356 0.251581 O\n0.992592 0.190356 0.248419 O\n0.492592 0.809644 0.751581 O\n0.007500 0.188627 0.741359 O\n0.507500 0.811373 0.258641 O\n0.507500 0.311373 0.241359 O\n0.007500 0.688627 0.758641 O\n0.508386 0.184581 0.737483 O\n0.008386 0.815419 0.262517 O\n0.008386 0.315419 0.237483 O\n0.508386 0.684581 0.762517 O\n0.988832 0.063525 0.726089 O\n0.488832 0.936475 0.273911 O\n0.488832 0.436475 0.226089 O\n0.988832 0.563525 0.773911 O\n0.489693 0.058764 0.726037 O\n0.989693 0.941236 0.273963 O\n0.989693 0.441236 0.226037 O\n0.489693 0.558764 0.773963 O\n",
"nsites": 184,
"nelements": 4,
"elements": [
"Sr",
"Mn",
"Bi",
"O"
],
"chemical_system": "Bi-Mn-O-Sr",
"density": 6.836023373341331,
"density_atomic": 0.06294431547547476,
"volume": 2923.218699100678,
"volume_molar": 9.567410042526287,
"formula_full": "Sr32 Mn16 Bi32 O104",
"formula_reduced": "Sr4Mn2Bi4O13",
"formula_anonymous": "A2B4C4D13",
"energy": -1261.51405968,
"energy_per_atom": -6.856054672173912,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1163.37805968,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 64.0000893,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.379000Z",
"spacegroup": 33
}
]
}