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{
"id": "mp-1205023",
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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 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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 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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,
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"band_gap": 0.0,
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"total_magnetization": 64.0000893,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.379000Z",
"spacegroup": 33
},
{
"id": "mp-1196618",
"created_at": "2022-09-04T14:42:46.035548Z",
"structure_string": "Co4 B40 H84 C48 Cl8\n1.0\n12.438849 0.000000 0.000000\n0.000000 9.325912 0.000000\n-6.206510 0.000000 19.623717\nCo B H C Cl\n4 40 84 48 8\ndirect\n0.813600 0.270238 0.327207 Co\n0.813600 0.229762 0.827207 Co\n0.186400 0.729762 0.672793 Co\n0.186400 0.770238 0.172793 Co\n0.856387 0.485744 0.372040 B\n0.856387 0.014256 0.872040 B\n0.143613 0.514256 0.627960 B\n0.143613 0.985744 0.127960 B\n0.849793 0.394751 0.244195 B\n0.849793 0.105249 0.744195 B\n0.150207 0.605249 0.755805 B\n0.150207 0.894751 0.255805 B\n0.828201 0.585477 0.282835 B\n0.828201 0.914523 0.782835 B\n0.171799 0.414523 0.717165 B\n0.171799 0.085477 0.217165 B\n0.714467 0.421600 0.362962 B\n0.714467 0.078400 0.862962 B\n0.285533 0.578400 0.637038 B\n0.285533 0.921600 0.137038 B\n0.707142 0.323507 0.226506 B\n0.707142 0.176493 0.726506 B\n0.292858 0.676493 0.773494 B\n0.292858 0.823507 0.273494 B\n0.729491 0.500699 0.202883 B\n0.729491 0.999301 0.702883 B\n0.270509 0.499301 0.797117 B\n0.270509 0.000699 0.297117 B\n0.736733 0.600084 0.342068 B\n0.736733 0.899916 0.842068 B\n0.263267 0.399916 0.657932 B\n0.263267 0.100084 0.157932 B\n0.679257 0.618303 0.253595 B\n0.679257 0.881697 0.753595 B\n0.320743 0.381697 0.746405 B\n0.320743 0.118303 0.246405 B\n0.609177 0.515854 0.302017 B\n0.609177 0.984146 0.802017 B\n0.390823 0.484146 0.697983 B\n0.390823 0.015854 0.197983 B\n0.604973 0.457704 0.220258 B\n0.604973 0.042296 0.720258 B\n0.395027 0.542296 0.779742 B\n0.395027 0.957704 0.279742 B\n0.003692 0.441582 0.332968 H\n0.003692 0.058418 0.832968 H\n0.996308 0.558418 0.667032 H\n0.996308 0.941582 0.167032 H\n0.914984 0.513175 0.428343 H\n0.914984 0.986825 0.928343 H\n0.085016 0.486825 0.571657 H\n0.085016 0.013175 0.071657 H\n0.903116 0.358367 0.207183 H\n0.903116 0.141633 0.707183 H\n0.096884 0.641633 0.792817 H\n0.096884 0.858367 0.292817 H\n0.886885 0.683697 0.277194 H\n0.886885 0.816303 0.777194 H\n0.113115 0.316303 0.722806 H\n0.113115 0.183697 0.222806 H\n0.697337 0.385576 0.414671 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H\n0.535240 0.923793 0.071345 H\n0.911858 0.439078 0.317991 C\n0.911858 0.060922 0.817991 C\n0.088142 0.560922 0.682009 C\n0.088142 0.939078 0.182009 C\n0.645147 0.343656 0.288325 C\n0.645147 0.156344 0.788325 C\n0.354853 0.656344 0.711675 C\n0.354853 0.843656 0.211675 C\n0.918902 0.154960 0.415672 C\n0.918902 0.345040 0.915672 C\n0.081098 0.845040 0.584328 C\n0.081098 0.654960 0.084328 C\n0.954462 0.142711 0.355179 C\n0.954462 0.357289 0.855179 C\n0.045538 0.857289 0.644821 C\n0.045538 0.642711 0.144821 C\n0.866658 0.074171 0.303135 C\n0.866658 0.425829 0.803135 C\n0.133342 0.925829 0.696865 C\n0.133342 0.574171 0.196865 C\n0.772218 0.056225 0.328094 C\n0.772218 0.443775 0.828094 C\n0.227782 0.943775 0.671906 C\n0.227782 0.556225 0.171906 C\n0.805118 0.099485 0.398848 C\n0.805118 0.400515 0.898848 C\n0.194882 0.900515 0.601152 C\n0.194882 0.599485 0.101152 C\n0.749977 0.090550 0.449755 C\n0.749977 0.409450 0.949755 C\n0.250023 0.909450 0.550245 C\n0.250023 0.590550 0.050245 C\n0.807349 0.137123 0.514491 C\n0.807349 0.362877 0.014491 C\n0.192651 0.862877 0.485509 C\n0.192651 0.637123 0.985509 C\n0.918962 0.193179 0.530854 C\n0.918962 0.306821 0.030854 C\n0.081038 0.806821 0.469146 C\n0.081038 0.693179 0.969146 C\n0.975446 0.202766 0.482653 C\n0.975446 0.297234 0.982653 C\n0.024554 0.797234 0.517347 C\n0.024554 0.702766 0.017347 C\n0.412431 0.334753 0.436087 C\n0.412431 0.165247 0.936087 C\n0.587569 0.665247 0.563913 C\n0.587569 0.834753 0.063913 C\n0.474975 0.262901 0.518780 Cl\n0.474975 0.237099 0.018780 Cl\n0.525025 0.737099 0.481220 Cl\n0.525025 0.762901 0.981220 Cl\n0.274392 0.402838 0.425199 Cl\n0.274392 0.097162 0.925199 Cl\n0.725608 0.597162 0.574801 Cl\n0.725608 0.902838 0.074801 Cl\n",
"nsites": 184,
"nelements": 5,
"elements": [
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"B",
"H",
"C",
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],
"chemical_system": "B-C-Cl-Co-H",
"density": 1.1765884550021237,
"density_atomic": 0.08082859727536348,
"volume": 2276.422036289415,
"volume_molar": 7.450507571576459,
"formula_full": "Co4 B40 H84 C48 Cl8",
"formula_reduced": "CoB10H21(C6Cl)2",
"formula_anonymous": "AB2C10D12E21",
"energy": -1057.20970836,
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"updated_at": "2021-11-28T01:35:52.575000Z",
"spacegroup": 14
},
{
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"elements": [
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"updated_at": "2021-11-28T01:35:19.687000Z",
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},
{
"id": "mp-686484",
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"formula_full": "Li4 Ca36 Mg4 P28 O112",
"formula_reduced": "LiCa9Mg(PO4)7",
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"energy": -1388.71649575,
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"updated_at": "2021-11-28T01:36:20.501000Z",
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}
]
}