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{
"id": "mp-568396",
"created_at": "2022-09-04T14:48:20.781912Z",
"structure_string": "Ba8 Fe16 Br64\n1.0\n11.512828 0.000000 0.000000\n0.000000 13.486960 0.000000\n0.000000 0.000000 22.271641\nBa Fe Br\n8 16 64\ndirect\n0.152149 0.470620 0.387609 Ba\n0.652149 0.529380 0.112391 Ba\n0.347851 0.470620 0.887609 Ba\n0.152149 0.970620 0.112391 Ba\n0.847851 0.029380 0.887609 Ba\n0.847851 0.529380 0.612391 Ba\n0.652149 0.029380 0.387609 Ba\n0.347851 0.970620 0.612391 Ba\n0.110989 0.029993 0.753409 Fe\n0.389011 0.529993 0.246591 Fe\n0.776187 0.270988 0.495653 Fe\n0.723813 0.770988 0.504347 Fe\n0.276187 0.729012 0.004347 Fe\n0.776187 0.770988 0.004347 Fe\n0.389011 0.029993 0.253409 Fe\n0.723813 0.270988 0.995653 Fe\n0.276187 0.229012 0.495653 Fe\n0.223813 0.729012 0.504347 Fe\n0.889011 0.970007 0.246591 Fe\n0.610989 0.970007 0.746591 Fe\n0.610989 0.470007 0.753409 Fe\n0.223813 0.229012 0.995653 Fe\n0.110989 0.529993 0.746591 Fe\n0.889011 0.470007 0.253409 Fe\n0.285654 0.115373 0.733580 Br\n0.613812 0.056917 0.654359 Br\n0.816556 0.783419 0.598027 Br\n0.683444 0.283419 0.401973 Br\n0.183444 0.716581 0.098027 Br\n0.113812 0.443083 0.654359 Br\n0.683731 0.601248 0.490822 Br\n0.045763 0.357912 0.261531 Br\n0.449312 0.630274 0.000825 Br\n0.454237 0.357912 0.761531 Br\n0.954237 0.142088 0.761531 Br\n0.316556 0.716581 0.598027 Br\n0.162309 0.663013 0.926439 Br\n0.113812 0.943083 0.845641 Br\n0.214346 0.615373 0.266420 Br\n0.089510 0.916590 0.673062 Br\n0.545763 0.142088 0.261531 Br\n0.886188 0.556917 0.345641 Br\n0.662309 0.336987 0.573561 Br\n0.386188 0.943083 0.345641 Br\n0.816269 0.101248 0.509178 Br\n0.683444 0.783419 0.098027 Br\n0.816269 0.601248 0.990822 Br\n0.589510 0.583410 0.673062 Br\n0.316269 0.398752 0.509178 Br\n0.785654 0.884627 0.766420 Br\n0.089510 0.416590 0.826938 Br\n0.949312 0.869726 0.000825 Br\n0.050688 0.130274 0.999175 Br\n0.410490 0.916590 0.173062 Br\n0.886188 0.056917 0.154359 Br\n0.183731 0.898752 0.490822 Br\n0.662309 0.836987 0.926439 Br\n0.545763 0.642088 0.238469 Br\n0.183731 0.398752 0.009178 Br\n0.589510 0.083410 0.826938 Br\n0.410490 0.416590 0.326938 Br\n0.316556 0.216581 0.901973 Br\n0.337691 0.663013 0.426439 Br\n0.337691 0.163013 0.073561 Br\n0.285654 0.615373 0.766420 Br\n0.954237 0.642088 0.738469 Br\n0.449312 0.130274 0.499175 Br\n0.050688 0.630274 0.500825 Br\n0.162309 0.163013 0.573561 Br\n0.910490 0.083410 0.326938 Br\n0.683731 0.101248 0.009178 Br\n0.910490 0.583410 0.173062 Br\n0.183444 0.216581 0.401973 Br\n0.454237 0.857912 0.738469 Br\n0.045763 0.857912 0.238469 Br\n0.949312 0.369726 0.499175 Br\n0.550688 0.369726 0.999175 Br\n0.785654 0.384627 0.733580 Br\n0.714346 0.884627 0.266420 Br\n0.550688 0.869726 0.500825 Br\n0.214346 0.115373 0.233580 Br\n0.837691 0.836987 0.426439 Br\n0.613812 0.556917 0.845641 Br\n0.837691 0.336987 0.073561 Br\n0.386188 0.443083 0.154359 Br\n0.316269 0.898752 0.990822 Br\n0.816556 0.283419 0.901973 Br\n0.714346 0.384627 0.233580 Br\n",
"nsites": 88,
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"elements": [
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"Fe",
"Br"
],
"chemical_system": "Ba-Br-Fe",
"density": 3.412129521716593,
"density_atomic": 0.025446869859749744,
"volume": 3458.185642674774,
"volume_molar": 23.66554626636199,
"formula_full": "Ba8 Fe16 Br64",
"formula_reduced": "Ba(FeBr4)2",
"formula_anonymous": "AB2C8",
"energy": -377.06556091,
"energy_per_atom": -4.284835919431818,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:49.729000Z",
"spacegroup": 61
},
{
"id": "mp-626574",
"created_at": "2022-09-04T14:47:46.521946Z",
"structure_string": "Fe16 H20 O34\n1.0\n6.130810 0.000000 0.000000\n-0.477244 10.506423 0.000000\n-0.149495 -0.184016 11.037828\nFe H O\n16 20 34\ndirect\n0.014715 0.675211 0.080899 Fe\n0.027858 0.858101 0.625042 Fe\n0.285926 0.177851 0.581812 Fe\n0.237029 0.272804 0.075917 Fe\n0.997677 0.304425 0.795862 Fe\n0.993905 0.120540 0.251947 Fe\n0.264893 0.830122 0.333068 Fe\n0.270151 0.662452 0.795227 Fe\n0.500627 0.682281 0.081157 Fe\n0.533825 0.856434 0.625600 Fe\n0.779927 0.182150 0.533710 Fe\n0.699145 0.127147 0.960156 Fe\n0.480332 0.325041 0.803927 Fe\n0.510696 0.131414 0.259409 Fe\n0.764760 0.832672 0.339752 Fe\n0.769004 0.660037 0.794831 Fe\n0.011532 0.621667 0.298818 H\n0.018761 0.621814 0.582185 H\n0.237084 0.468145 0.909194 H\n0.252016 0.278600 0.368301 H\n0.051274 0.392235 0.554325 H\n0.030636 0.017124 0.472977 H\n0.912818 0.348696 0.218478 H\n0.248636 0.485534 0.162748 H\n0.348410 0.914086 0.833570 H\n0.521061 0.617814 0.303118 H\n0.518087 0.613548 0.585319 H\n0.768912 0.451637 0.906294 H\n0.638468 0.236073 0.684983 H\n0.515737 0.011286 0.472317 H\n0.786237 0.878931 0.076487 H\n0.702541 0.476250 0.140043 H\n0.846892 0.920000 0.847263 H\n0.369114 0.000062 0.010058 H\n0.052891 0.003460 0.925726 H\n0.601201 0.307106 0.128916 H\n0.008113 0.700001 0.345953 O\n0.019965 0.954190 0.330137 O\n0.021526 0.652333 0.666180 O\n0.021807 0.671283 0.906904 O\n0.245539 0.199416 0.755898 O\n0.245357 0.457783 0.819943 O\n0.249057 0.105124 0.146346 O\n0.279853 0.192055 0.394369 O\n0.021997 0.311713 0.594065 O\n0.022504 0.051361 0.560361 O\n0.062719 0.322305 0.223919 O\n0.985432 0.269444 0.965016 O\n0.261398 0.777838 0.141467 O\n0.249303 0.533276 0.086776 O\n0.293635 0.855921 0.758856 O\n0.273254 0.832501 0.519525 O\n0.512688 0.701399 0.340619 O\n0.517839 0.955316 0.330805 O\n0.516157 0.651726 0.666408 O\n0.519520 0.671010 0.907041 O\n0.732468 0.192807 0.771423 O\n0.755015 0.454375 0.817612 O\n0.742829 0.106882 0.137303 O\n0.771518 0.184669 0.368537 O\n0.549425 0.295808 0.606529 O\n0.530229 0.046244 0.559144 O\n0.496834 0.278014 0.967842 O\n0.770497 0.799545 0.123185 O\n0.744106 0.566055 0.128267 O\n0.788511 0.847634 0.751366 O\n0.774854 0.829576 0.517267 O\n0.451687 0.999558 0.934227 O\n0.897040 0.979771 0.927863 O\n0.503889 0.323342 0.197397 O\n",
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"elements": [
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"H",
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],
"chemical_system": "Fe-H-O",
"density": 3.4044620371456844,
"density_atomic": 0.0984558846215062,
"volume": 710.9783256643408,
"volume_molar": 6.116587934942544,
"formula_full": "Fe16 H20 O34",
"formula_reduced": "Fe8H10O17",
"formula_anonymous": "A8B10C17",
"energy": -467.4385653500001,
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"updated_at": "2021-11-28T01:38:22.696000Z",
"spacegroup": 1
},
{
"id": "mp-770866",
"created_at": "2022-09-04T14:48:12.212400Z",
"structure_string": "Li4 Mn20 O32\n1.0\n8.523406 0.000000 0.000000\n0.000000 8.523406 0.000000\n0.000000 0.000000 8.523406\nLi Mn O\n4 20 32\ndirect\n0.625000 0.375000 0.875000 Li\n0.875000 0.625000 0.375000 Li\n0.125000 0.125000 0.125000 Li\n0.375000 0.875000 0.625000 Li\n0.501046 0.501046 0.501046 Mn\n0.498954 0.001046 0.998954 Mn\n0.626625 0.623375 0.125000 Mn\n0.623375 0.125000 0.626625 Mn\n0.625000 0.873375 0.376625 Mn\n0.748954 0.748954 0.748954 Mn\n0.751046 0.251046 0.248954 Mn\n0.876625 0.875000 0.126625 Mn\n0.875000 0.126625 0.876625 Mn\n0.873375 0.376625 0.625000 Mn\n0.998954 0.498954 0.001046 Mn\n0.001046 0.998954 0.498954 Mn\n0.125000 0.626625 0.623375 Mn\n0.126625 0.876625 0.875000 Mn\n0.123375 0.375000 0.373375 Mn\n0.248954 0.751046 0.251046 Mn\n0.251046 0.248954 0.751046 Mn\n0.376625 0.625000 0.873375 Mn\n0.373375 0.123375 0.375000 Mn\n0.375000 0.373375 0.123375 Mn\n0.626167 0.891018 0.605089 O\n0.638344 0.861656 0.138344 O\n0.644911 0.358982 0.623833 O\n0.605089 0.626167 0.891018 O\n0.608982 0.394911 0.126167 O\n0.623833 0.644911 0.358982 O\n0.641018 0.123833 0.855089 O\n0.611656 0.111656 0.388344 O\n0.891018 0.605089 0.626167 O\n0.888344 0.888344 0.888344 O\n0.855089 0.641018 0.123833 O\n0.858982 0.876167 0.355089 O\n0.861656 0.138344 0.638344 O\n0.876167 0.355089 0.858982 O\n0.873833 0.108982 0.105089 O\n0.894911 0.373833 0.391018 O\n0.138344 0.638344 0.861656 O\n0.123833 0.855089 0.641018 O\n0.105089 0.873833 0.108982 O\n0.108982 0.105089 0.873833 O\n0.126167 0.608982 0.394911 O\n0.144911 0.141018 0.376167 O\n0.111656 0.388344 0.611656 O\n0.141018 0.376167 0.144911 O\n0.358982 0.623833 0.644911 O\n0.388344 0.611656 0.111656 O\n0.355089 0.858982 0.876167 O\n0.394911 0.126167 0.608982 O\n0.376167 0.144911 0.141018 O\n0.391018 0.894911 0.373833 O\n0.373833 0.391018 0.894911 O\n0.361656 0.361656 0.361656 O\n",
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"formula_full": "Li4 Mn20 O32",
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"spacegroup": 212
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{
"id": "mp-646218",
"created_at": "2022-09-04T14:47:08.562544Z",
"structure_string": "Ba8 Y8 Co32 O64\n1.0\n10.211141 0.000000 0.000000\n0.000000 10.952950 0.000000\n0.000000 0.000000 12.968764\nBa Y Co O\n8 8 32 64\ndirect\n0.528913 0.074893 0.626873 Ba\n0.999626 0.426905 0.101453 Ba\n0.999626 0.926905 0.898547 Ba\n0.528913 0.574893 0.373127 Ba\n0.499626 0.073095 0.101453 Ba\n0.028913 0.925107 0.373127 Ba\n0.499626 0.573095 0.898547 Ba\n0.028913 0.425107 0.626873 Ba\n0.423683 0.438527 0.626263 Y\n0.423683 0.938527 0.373737 Y\n0.380371 0.905149 0.854730 Y\n0.923683 0.561473 0.373737 Y\n0.923683 0.061473 0.626263 Y\n0.880371 0.094851 0.145270 Y\n0.880371 0.594851 0.854730 Y\n0.380371 0.405149 0.145270 Y\n0.211800 0.667691 0.259807 Co\n0.712653 0.842570 0.772382 Co\n0.730786 0.320130 0.519533 Co\n0.703424 0.581533 0.116482 Co\n0.194174 0.155322 0.984641 Co\n0.230786 0.679870 0.480467 Co\n0.194174 0.655322 0.015359 Co\n0.210813 0.401187 0.371031 Co\n0.461102 0.746484 0.628140 Co\n0.710812 0.098813 0.371031 Co\n0.730786 0.820130 0.480467 Co\n0.203424 0.918467 0.116482 Co\n0.710812 0.598813 0.628969 Co\n0.212653 0.657430 0.772382 Co\n0.961102 0.753516 0.628140 Co\n0.461102 0.246484 0.371860 Co\n0.960537 0.752138 0.126054 Co\n0.711800 0.332309 0.740193 Co\n0.703424 0.081533 0.883518 Co\n0.961102 0.253516 0.371860 Co\n0.460537 0.247862 0.873946 Co\n0.210813 0.901187 0.628969 Co\n0.694174 0.344678 0.984641 Co\n0.211800 0.167691 0.740193 Co\n0.712653 0.342570 0.227618 Co\n0.960537 0.252138 0.873946 Co\n0.460537 0.747862 0.126054 Co\n0.212653 0.157430 0.227618 Co\n0.230786 0.179870 0.519533 Co\n0.203424 0.418467 0.883518 Co\n0.694174 0.844678 0.015359 Co\n0.711800 0.832309 0.259807 Co\n0.783608 0.500196 0.237610 O\n0.011217 0.419526 0.877767 O\n0.043219 0.890895 0.701372 O\n0.271385 0.250222 0.871159 O\n0.634824 0.462631 0.552612 O\n0.789692 0.487821 0.727934 O\n0.134824 0.037369 0.552612 O\n0.539975 0.854143 0.730707 O\n0.615465 0.717995 0.547033 O\n0.789692 0.987821 0.272066 O\n0.271385 0.750222 0.128841 O\n0.543219 0.609105 0.701372 O\n0.134824 0.537369 0.447388 O\n0.283608 0.999804 0.237610 O\n0.003046 0.672973 0.001640 O\n0.543219 0.109105 0.298628 O\n0.511217 0.080474 0.877767 O\n0.511217 0.580474 0.122233 O\n0.277759 0.774659 0.366736 O\n0.021193 0.178529 0.752958 O\n0.303256 0.277001 0.296096 O\n0.039975 0.145857 0.269293 O\n0.749698 0.013161 0.019378 O\n0.773576 0.272873 0.104468 O\n0.874963 0.377633 0.448145 O\n0.883742 0.121024 0.448181 O\n0.539975 0.354143 0.269293 O\n0.883742 0.621024 0.551819 O\n0.874963 0.877633 0.551855 O\n0.374963 0.622367 0.551855 O\n0.773576 0.772873 0.895532 O\n0.503046 0.827027 0.001640 O\n0.634824 0.962631 0.447388 O\n0.303256 0.777001 0.703904 O\n0.021193 0.678529 0.247042 O\n0.783608 0.000196 0.762390 O\n0.803256 0.222999 0.296096 O\n0.115465 0.782005 0.547033 O\n0.289692 0.012179 0.727934 O\n0.521193 0.821471 0.247042 O\n0.011217 0.919526 0.122233 O\n0.043219 0.390894 0.298628 O\n0.777759 0.725341 0.366736 O\n0.249698 0.986839 0.980622 O\n0.749698 0.513161 0.980622 O\n0.374963 0.122367 0.448145 O\n0.771385 0.249778 0.871159 O\n0.283608 0.499804 0.762390 O\n0.771385 0.749778 0.128841 O\n0.503046 0.327027 0.998360 O\n0.383742 0.378976 0.448181 O\n0.273576 0.227127 0.104468 O\n0.777759 0.225341 0.633264 O\n0.003046 0.172973 0.998360 O\n0.273576 0.727127 0.895532 O\n0.383742 0.878976 0.551819 O\n0.521193 0.321471 0.752958 O\n0.115465 0.282005 0.452967 O\n0.803256 0.722999 0.703904 O\n0.289692 0.512179 0.272066 O\n0.615465 0.217995 0.452967 O\n0.039975 0.645857 0.730707 O\n0.277759 0.274659 0.633264 O\n0.249698 0.486839 0.019378 O\n",
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"density": 5.403290245150156,
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"formula_full": "Ba8 Y8 Co32 O64",
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"energy": -830.33773253,
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{
"id": "mp-735790",
"created_at": "2022-09-04T14:41:12.629624Z",
"structure_string": "Li14 Mn22 Cr3 Cu3 O56\n1.0\n2.960540 5.131463 0.000000\n-2.960540 5.131463 0.000000\n0.000000 3.597750 33.663345\nLi Mn Cr Cu O\n14 22 3 3 56\ndirect\n0.159654 0.159654 0.019003 Li\n0.444966 0.444966 0.162249 Li\n0.731916 0.731916 0.305036 Li\n0.125980 0.125980 0.123399 Li\n0.012007 0.012007 0.447184 Li\n0.411713 0.411713 0.266352 Li\n0.299908 0.299908 0.588103 Li\n0.696141 0.696141 0.411174 Li\n0.585337 0.585337 0.731336 Li\n0.870290 0.870290 0.874809 Li\n0.989338 0.989338 0.554230 Li\n0.271865 0.271865 0.697264 Li\n0.558133 0.558133 0.839239 Li\n0.843953 0.843953 0.980962 Li\n0.640540 0.145171 0.071612 Mn\n0.145171 0.640540 0.071612 Mn\n0.641471 0.641471 0.071682 Mn\n0.929462 0.425901 0.214005 Mn\n0.785670 0.785670 0.142828 Mn\n0.929222 0.929222 0.214190 Mn\n0.212800 0.716352 0.357550 Mn\n0.425901 0.929462 0.214005 Mn\n0.212451 0.212451 0.357422 Mn\n0.500109 0.999582 0.500023 Mn\n0.999582 0.500109 0.500023 Mn\n0.353900 0.353900 0.428844 Mn\n0.716352 0.212800 0.357550 Mn\n0.786528 0.286217 0.642751 Mn\n0.643570 0.643570 0.571096 Mn\n0.071039 0.571458 0.785723 Mn\n0.286217 0.786528 0.642751 Mn\n0.928660 0.928660 0.714242 Mn\n0.855113 0.358087 0.928329 Mn\n0.215143 0.215143 0.857165 Mn\n0.571458 0.071039 0.785723 Mn\n0.358087 0.855113 0.928329 Mn\n0.786059 0.786059 0.642838 Cr\n0.071321 0.071321 0.785740 Cr\n0.358305 0.358305 0.928451 Cr\n0.500878 0.500878 0.999909 Cu\n0.071391 0.071391 0.285786 Cu\n0.499741 0.499741 0.499762 Cu\n0.333415 0.333415 0.041206 O\n0.471686 0.471686 0.103675 O\n0.789954 0.337598 0.040841 O\n0.337598 0.789954 0.040841 O\n0.943301 0.502262 0.105106 O\n0.625977 0.625977 0.180137 O\n0.813734 0.813734 0.040749 O\n0.737600 0.737600 0.245041 O\n0.068456 0.622654 0.180553 O\n0.502262 0.943301 0.105106 O\n0.622654 0.068456 0.180553 O\n0.944891 0.944891 0.105480 O\n0.906825 0.906825 0.326804 O\n0.240703 0.780683 0.244617 O\n0.119678 0.119678 0.182097 O\n0.780683 0.240703 0.244617 O\n0.362778 0.908771 0.326748 O\n0.043845 0.043845 0.389172 O\n0.908771 0.362778 0.326748 O\n0.236292 0.236292 0.244840 O\n0.512640 0.073726 0.391479 O\n0.192388 0.192388 0.466453 O\n0.073726 0.512640 0.391479 O\n0.384232 0.384232 0.326389 O\n0.636584 0.181389 0.463776 O\n0.318077 0.318077 0.529084 O\n0.514736 0.514736 0.391705 O\n0.181389 0.636584 0.463776 O\n0.817951 0.362675 0.535701 O\n0.481665 0.481665 0.606113 O\n0.681956 0.681956 0.470573 O\n0.362675 0.817951 0.535701 O\n0.604339 0.604339 0.672327 O\n0.926017 0.481197 0.608111 O\n0.807267 0.807267 0.533877 O\n0.481197 0.926017 0.608111 O\n0.092331 0.646999 0.677609 O\n0.765762 0.765762 0.749168 O\n0.967598 0.967598 0.613207 O\n0.646999 0.092331 0.677609 O\n0.889753 0.889753 0.815408 O\n0.210275 0.765388 0.750972 O\n0.091547 0.091547 0.679184 O\n0.765388 0.210275 0.750972 O\n0.376809 0.932258 0.820495 O\n0.053113 0.053113 0.894215 O\n0.932258 0.376809 0.820495 O\n0.252911 0.252911 0.756217 O\n0.494770 0.049477 0.893704 O\n0.175584 0.175584 0.958228 O\n0.377204 0.377204 0.822263 O\n0.049477 0.494770 0.893704 O\n0.673888 0.211196 0.960071 O\n0.538755 0.538755 0.898120 O\n0.211196 0.673888 0.960071 O\n0.669094 0.669094 0.958423 O\n",
"nsites": 98,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Cr",
"Cu",
"O"
],
"chemical_system": "Cr-Cu-Li-Mn-O",
"density": 4.137308677048747,
"density_atomic": 0.09581349383770449,
"volume": 1022.8204407825808,
"volume_molar": 6.285274149589741,
"formula_full": "Li14 Mn22 Cr3 Cu3 O56",
"formula_reduced": "Li14Mn22Cr3Cu3O56",
"formula_anonymous": "A3B3C14D22E56",
"energy": -743.09667239,
"energy_per_atom": -7.582619106020408,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -661.93167239,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 79.862872,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.745000Z",
"spacegroup": 8
},
{
"id": "mp-1099877",
"created_at": "2022-09-04T14:48:17.641593Z",
"structure_string": "Sr16 Ca16 Ti16 Mn16 O80\n1.0\n-0.000669 -0.012935 11.124294\n11.352260 -0.001329 -0.000617\n-5.677668 15.601305 -5.579580\nSr Ca Ti Mn O\n16 16 16 16 80\ndirect\n0.307577 0.563352 0.614990 Sr\n0.806238 0.062247 0.611859 Sr\n0.808603 0.563360 0.614812 Sr\n0.191121 0.434400 0.382841 Sr\n0.194830 0.438750 0.889690 Sr\n0.691328 0.434189 0.382590 Sr\n0.691524 0.932696 0.382695 Sr\n0.696031 0.936669 0.889519 Sr\n0.058684 0.298133 0.613038 Sr\n0.058722 0.801880 0.614012 Sr\n0.557681 0.300001 0.614043 Sr\n0.557393 0.800075 0.613136 Sr\n0.441126 0.198322 0.382714 Sr\n0.444329 0.199761 0.886643 Sr\n0.941763 0.198287 0.382684 Sr\n0.943738 0.200744 0.888319 Sr\n0.301834 0.068395 0.110535 Ca\n0.302994 0.065043 0.608824 Ca\n0.300805 0.568374 0.113997 Ca\n0.800267 0.067835 0.110196 Ca\n0.801834 0.568668 0.114042 Ca\n0.191372 0.929450 0.385609 Ca\n0.193824 0.934422 0.892493 Ca\n0.692982 0.436087 0.892808 Ca\n0.050892 0.292420 0.110675 Ca\n0.051653 0.794408 0.112812 Ca\n0.550107 0.291961 0.109342 Ca\n0.550626 0.793548 0.110140 Ca\n0.437655 0.705452 0.385604 Ca\n0.440652 0.707357 0.891371 Ca\n0.939543 0.704777 0.385941 Ca\n0.942986 0.707048 0.892818 Ca\n0.003829 0.000600 0.004399 Ti\n0.001972 0.997602 0.497916 Ti\n0.999890 0.502590 0.002840 Ti\n0.997987 0.500142 0.497568 Ti\n0.500722 0.000415 0.003034 Ti\n0.496892 0.998330 0.498052 Ti\n0.502327 0.502653 0.002876 Ti\n0.498203 0.499601 0.497545 Ti\n0.251321 0.251356 0.003220 Ti\n0.248768 0.247341 0.497198 Ti\n0.251822 0.752077 0.003558 Ti\n0.249179 0.749897 0.498144 Ti\n0.751815 0.254327 0.004708 Ti\n0.748444 0.249554 0.498393 Ti\n0.751694 0.748892 0.002010 Ti\n0.748496 0.747417 0.496883 Ti\n0.106395 0.087652 0.245850 Mn\n0.117927 0.093614 0.753282 Mn\n0.105689 0.597349 0.246917 Mn\n0.112739 0.602255 0.754493 Mn\n0.605202 0.089081 0.243800 Mn\n0.608185 0.099659 0.750583 Mn\n0.605212 0.593683 0.245610 Mn\n0.613599 0.596079 0.755861 Mn\n0.355433 0.408251 0.245745 Mn\n0.366372 0.407508 0.753343 Mn\n0.352853 0.899570 0.246089 Mn\n0.359965 0.904138 0.751818 Mn\n0.855639 0.408458 0.246140 Mn\n0.860140 0.410411 0.755888 Mn\n0.859453 0.899491 0.244499 Mn\n0.866918 0.902614 0.752595 Mn\n0.127905 0.117525 0.487084 O\n0.131284 0.120620 0.989650 O\n0.122590 0.623510 0.485462 O\n0.126435 0.626094 0.988298 O\n0.625512 0.122071 0.488877 O\n0.629361 0.125524 0.991149 O\n0.624231 0.621483 0.487445 O\n0.629270 0.620692 0.986641 O\n0.143194 0.380390 0.019551 O\n0.135470 0.375544 0.507931 O\n0.145165 0.882167 0.018432 O\n0.139389 0.878893 0.507293 O\n0.644750 0.383796 0.020005 O\n0.634832 0.376658 0.506527 O\n0.642719 0.878079 0.017058 O\n0.633974 0.873372 0.504872 O\n0.373028 0.113573 0.486571 O\n0.376962 0.113308 0.988782 O\n0.377085 0.619161 0.487587 O\n0.381466 0.619466 0.988108 O\n0.878615 0.117090 0.490894 O\n0.880513 0.116819 0.991062 O\n0.876941 0.617741 0.487767 O\n0.877943 0.614659 0.986782 O\n0.392757 0.388619 0.017397 O\n0.384638 0.380954 0.507608 O\n0.394397 0.887686 0.019401 O\n0.385491 0.883604 0.510143 O\n0.891765 0.388850 0.018413 O\n0.884233 0.381344 0.506705 O\n0.895633 0.886438 0.018755 O\n0.887659 0.879466 0.506399 O\n0.089118 0.095441 0.126779 O\n0.084949 0.079386 0.625097 O\n0.085045 0.598711 0.125602 O\n0.073411 0.584461 0.624578 O\n0.586586 0.096373 0.125127 O\n0.576179 0.082990 0.623376 O\n0.585483 0.598820 0.125481 O\n0.574167 0.581279 0.625927 O\n0.445503 0.414410 0.371839 O\n0.460825 0.411326 0.878010 O\n0.447149 0.908676 0.372244 O\n0.456898 0.908902 0.877606 O\n0.946943 0.414110 0.371684 O\n0.957141 0.411458 0.878631 O\n0.953721 0.909343 0.371933 O\n0.960061 0.907346 0.878566 O\n0.338443 0.281068 0.126382 O\n0.325849 0.285770 0.624912 O\n0.334160 0.776517 0.125648 O\n0.322136 0.787737 0.624483 O\n0.837787 0.281634 0.126813 O\n0.823776 0.295896 0.626483 O\n0.838115 0.775125 0.124233 O\n0.825102 0.790107 0.623592 O\n0.196844 0.207090 0.371866 O\n0.205317 0.216132 0.878318 O\n0.206521 0.713809 0.372511 O\n0.212943 0.722188 0.878794 O\n0.697124 0.203601 0.371942 O\n0.700066 0.220394 0.877804 O\n0.707023 0.704649 0.371691 O\n0.715652 0.716207 0.878090 O\n0.417056 0.067154 0.240046 O\n0.418297 0.071754 0.742261 O\n0.418542 0.583704 0.249388 O\n0.429808 0.584153 0.759965 O\n0.917691 0.069611 0.239374 O\n0.933006 0.070784 0.750405 O\n0.918627 0.583817 0.249667 O\n0.929217 0.583761 0.760679 O\n0.166337 0.421969 0.239854 O\n0.181449 0.432307 0.751641 O\n0.166259 0.914986 0.248744 O\n0.179193 0.923959 0.760512 O\n0.665686 0.418929 0.238976 O\n0.675665 0.424830 0.759805 O\n0.671102 0.917606 0.240090 O\n0.683031 0.933803 0.752252 O\n",
"nsites": 144,
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"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.189036981163529,
"density_atomic": 0.0731216426146319,
"volume": 1969.3211866001636,
"volume_molar": 8.235784296775286,
"formula_full": "Sr16 Ca16 Ti16 Mn16 O80",
"formula_reduced": "SrCaTiMnO5",
"formula_anonymous": "ABCDE5",
"energy": -1173.5817760999998,
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"updated_at": "2021-11-28T01:38:47.166000Z",
"spacegroup": 1
},
{
"id": "mp-1076875",
"created_at": "2022-09-04T14:47:22.286743Z",
"structure_string": "Sr24 Ca8 Ti16 Mn16 O80\n1.0\n0.001243 -0.019070 11.151120\n11.352219 0.007264 0.001308\n-5.667209 15.796370 -5.602184\nSr Ca Ti Mn O\n24 8 16 16 80\ndirect\n0.307142 0.062029 0.612278 Sr\n0.306913 0.562295 0.613076 Sr\n0.807252 0.062839 0.613077 Sr\n0.808173 0.562386 0.614986 Sr\n0.193684 0.436612 0.386510 Sr\n0.194573 0.438142 0.888780 Sr\n0.193194 0.936717 0.384803 Sr\n0.693381 0.436970 0.385127 Sr\n0.695242 0.438744 0.888871 Sr\n0.693676 0.936367 0.386460 Sr\n0.695428 0.937736 0.888785 Sr\n0.056752 0.299054 0.113132 Sr\n0.057447 0.299760 0.612779 Sr\n0.058245 0.802198 0.614890 Sr\n0.556806 0.300192 0.612277 Sr\n0.556486 0.799645 0.112949 Sr\n0.556819 0.800693 0.612907 Sr\n0.442489 0.197811 0.383761 Sr\n0.444475 0.200115 0.888375 Sr\n0.442043 0.697667 0.383820 Sr\n0.443930 0.700294 0.888707 Sr\n0.941912 0.197763 0.383736 Sr\n0.944882 0.199905 0.888728 Sr\n0.942587 0.697841 0.384103 Sr\n0.303645 0.065526 0.109756 Ca\n0.302404 0.566080 0.110361 Ca\n0.802194 0.065717 0.110060 Ca\n0.803187 0.566222 0.110413 Ca\n0.193747 0.934618 0.890970 Ca\n0.054437 0.793972 0.110357 Ca\n0.554323 0.294022 0.110927 Ca\n0.944986 0.705836 0.890545 Ca\n0.003066 0.999294 0.002860 Ti\n0.999734 0.999302 0.499477 Ti\n0.000628 0.502835 0.001607 Ti\n0.999064 0.500301 0.499849 Ti\n0.499853 0.001898 0.001851 Ti\n0.499328 0.999632 0.499432 Ti\n0.501482 0.500649 0.003615 Ti\n0.499964 0.499916 0.499559 Ti\n0.252087 0.249798 0.001856 Ti\n0.249168 0.249251 0.499323 Ti\n0.248710 0.751810 0.001952 Ti\n0.248855 0.749571 0.499480 Ti\n0.749835 0.251375 0.003022 Ti\n0.749492 0.250145 0.499632 Ti\n0.753902 0.751141 0.002335 Ti\n0.749747 0.748985 0.499906 Ti\n0.107898 0.091565 0.245590 Mn\n0.113711 0.095108 0.753040 Mn\n0.108373 0.597468 0.246876 Mn\n0.110608 0.601365 0.753124 Mn\n0.608364 0.097329 0.247115 Mn\n0.612778 0.097188 0.751181 Mn\n0.607962 0.591803 0.245988 Mn\n0.615172 0.597814 0.751505 Mn\n0.361425 0.403399 0.246542 Mn\n0.362669 0.403843 0.751279 Mn\n0.355631 0.902002 0.245479 Mn\n0.360464 0.903428 0.752578 Mn\n0.856227 0.402072 0.245887 Mn\n0.863725 0.407446 0.752980 Mn\n0.861758 0.903544 0.246601 Mn\n0.865573 0.901481 0.752168 Mn\n0.126485 0.122726 0.490288 O\n0.130102 0.118326 0.988274 O\n0.126322 0.622792 0.490404 O\n0.123998 0.625230 0.987367 O\n0.626744 0.123304 0.490413 O\n0.627439 0.124363 0.991370 O\n0.626799 0.622592 0.490230 O\n0.630335 0.623467 0.991522 O\n0.142613 0.380846 0.014910 O\n0.135446 0.376609 0.508256 O\n0.141074 0.879836 0.015610 O\n0.135739 0.876831 0.508803 O\n0.640620 0.379082 0.015995 O\n0.636183 0.377467 0.508991 O\n0.643182 0.881079 0.014517 O\n0.635619 0.876362 0.508159 O\n0.376355 0.117528 0.489825 O\n0.376871 0.116526 0.989822 O\n0.376615 0.618041 0.490269 O\n0.376889 0.616068 0.991197 O\n0.877042 0.117837 0.490566 O\n0.878836 0.114731 0.990789 O\n0.876634 0.617947 0.490028 O\n0.881117 0.620716 0.989666 O\n0.392188 0.384317 0.016737 O\n0.385473 0.381541 0.507834 O\n0.387473 0.888797 0.014916 O\n0.385649 0.881627 0.508325 O\n0.887614 0.389860 0.015209 O\n0.885759 0.382048 0.508403 O\n0.892952 0.883452 0.015750 O\n0.885821 0.881358 0.508203 O\n0.084849 0.087117 0.124153 O\n0.076556 0.081404 0.625333 O\n0.083272 0.593691 0.124226 O\n0.073206 0.583773 0.624783 O\n0.581724 0.093153 0.124654 O\n0.574740 0.082973 0.623963 O\n0.583660 0.588220 0.124737 O\n0.575643 0.583312 0.624120 O\n0.450965 0.417633 0.374263 O\n0.452375 0.415444 0.877846 O\n0.447940 0.917658 0.373495 O\n0.454069 0.915812 0.878177 O\n0.947864 0.417798 0.373735 O\n0.952354 0.413619 0.877782 O\n0.950930 0.917579 0.374494 O\n0.957224 0.906948 0.877401 O\n0.330275 0.278975 0.124904 O\n0.324770 0.290912 0.624086 O\n0.325795 0.779245 0.124183 O\n0.323427 0.791658 0.625098 O\n0.828281 0.278923 0.124910 O\n0.826708 0.293750 0.625284 O\n0.832835 0.779637 0.125254 O\n0.825657 0.789955 0.623962 O\n0.198194 0.205262 0.373319 O\n0.202998 0.213781 0.877737 O\n0.197693 0.708796 0.374647 O\n0.203422 0.719899 0.877833 O\n0.698153 0.208954 0.374743 O\n0.702107 0.211196 0.877915 O\n0.698541 0.705252 0.373421 O\n0.708207 0.711361 0.877587 O\n0.419515 0.070610 0.240707 O\n0.429175 0.070841 0.750533 O\n0.420076 0.573060 0.240771 O\n0.431911 0.572417 0.751325 O\n0.920246 0.073163 0.240742 O\n0.930159 0.071463 0.751092 O\n0.919705 0.570769 0.240793 O\n0.928838 0.582628 0.758963 O\n0.179470 0.430300 0.249523 O\n0.179551 0.431624 0.751052 O\n0.168225 0.917645 0.241809 O\n0.178810 0.925945 0.759190 O\n0.668538 0.417697 0.241842 O\n0.679755 0.427320 0.750413 O\n0.679758 0.930180 0.249531 O\n0.682142 0.928815 0.751023 O\n",
"nsites": 144,
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"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.4429866622696315,
"density_atomic": 0.07203932956805467,
"volume": 1998.9081084376967,
"volume_molar": 8.359518052303578,
"formula_full": "Sr24 Ca8 Ti16 Mn16 O80",
"formula_reduced": "Sr3CaTi2Mn2O10",
"formula_anonymous": "AB2C2D3E10",
"energy": -1169.5087284,
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"updated_at": "2021-11-28T01:38:05.723000Z",
"spacegroup": 1
},
{
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