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{
"id": "mp-757653",
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"structure_string": "Li16 Fe16 P16 O64\n1.0\n5.108576 0.000000 0.000000\n0.000000 13.705346 0.000000\n0.000000 0.824183 18.173914\nLi Fe P O\n16 16 16 64\ndirect\n0.789648 0.137563 0.059332 Li\n0.220691 0.169123 0.275359 Li\n0.856890 0.274504 0.377977 Li\n0.714088 0.272841 0.884822 Li\n0.214088 0.227159 0.615178 Li\n0.356890 0.225496 0.122023 Li\n0.720691 0.330877 0.224641 Li\n0.289648 0.362437 0.440668 Li\n0.710352 0.637563 0.559332 Li\n0.279309 0.669123 0.775359 Li\n0.643110 0.774504 0.877977 Li\n0.785912 0.772841 0.384822 Li\n0.285912 0.727159 0.115178 Li\n0.143110 0.725496 0.622023 Li\n0.779309 0.830877 0.724641 Li\n0.210352 0.862437 0.940668 Li\n0.756984 0.006837 0.877085 Fe\n0.250387 0.004684 0.624489 Fe\n0.254597 0.108025 0.809726 Fe\n0.703088 0.112759 0.550883 Fe\n0.203088 0.387241 0.949117 Fe\n0.754597 0.391975 0.690274 Fe\n0.750387 0.495316 0.875511 Fe\n0.256984 0.493163 0.622915 Fe\n0.743016 0.506837 0.377085 Fe\n0.249613 0.504684 0.124489 Fe\n0.245403 0.608025 0.309726 Fe\n0.796912 0.612759 0.050883 Fe\n0.296912 0.887241 0.449117 Fe\n0.745403 0.891975 0.190274 Fe\n0.749613 0.995316 0.375511 Fe\n0.243016 0.993163 0.122915 Fe\n0.755841 0.113512 0.216777 P\n0.200062 0.121812 0.455702 P\n0.309587 0.133120 0.965239 P\n0.746537 0.141546 0.707602 P\n0.246537 0.358454 0.792398 P\n0.809587 0.366880 0.534761 P\n0.700062 0.378188 0.044298 P\n0.255841 0.386488 0.283223 P\n0.744159 0.613512 0.716777 P\n0.299938 0.621812 0.955702 P\n0.190413 0.633120 0.465239 P\n0.753463 0.641546 0.207602 P\n0.253463 0.858454 0.292398 P\n0.690413 0.866880 0.034761 P\n0.799938 0.878188 0.544298 P\n0.244159 0.886488 0.783223 P\n0.590896 0.026575 0.188889 O\n0.368562 0.045582 0.416384 O\n0.125469 0.059446 0.927238 O\n0.909179 0.086106 0.456395 O\n0.377381 0.097385 0.046455 O\n0.868725 0.092068 0.295239 O\n0.854190 0.092889 0.780861 O\n0.461248 0.108840 0.691623 O\n0.930299 0.112188 0.642940 O\n0.997079 0.128814 0.164623 O\n0.295906 0.122722 0.538621 O\n0.571892 0.138698 0.919929 O\n0.562137 0.200275 0.218685 O\n0.212237 0.224306 0.419825 O\n0.180573 0.233969 0.967314 O\n0.756686 0.252136 0.709420 O\n0.256686 0.247864 0.790580 O\n0.680573 0.266031 0.532686 O\n0.712237 0.275694 0.080175 O\n0.062137 0.299725 0.281315 O\n0.071892 0.361302 0.580071 O\n0.795906 0.377278 0.961379 O\n0.497079 0.371186 0.335377 O\n0.430299 0.387812 0.857060 O\n0.961248 0.391160 0.808377 O\n0.368725 0.407932 0.204761 O\n0.354190 0.407111 0.719139 O\n0.877381 0.402615 0.453545 O\n0.409179 0.413894 0.043605 O\n0.625469 0.440554 0.572762 O\n0.868562 0.454418 0.083616 O\n0.090896 0.473425 0.311111 O\n0.909104 0.526575 0.688889 O\n0.131438 0.545582 0.916384 O\n0.374531 0.559446 0.427238 O\n0.590821 0.586106 0.956395 O\n0.122619 0.597385 0.546455 O\n0.645810 0.592889 0.280861 O\n0.631275 0.592068 0.795239 O\n0.038752 0.608840 0.191623 O\n0.569701 0.612188 0.142940 O\n0.502921 0.628814 0.664623 O\n0.204094 0.622722 0.038621 O\n0.928108 0.638698 0.419929 O\n0.937863 0.700275 0.718685 O\n0.287763 0.724306 0.919825 O\n0.319427 0.733969 0.467314 O\n0.743314 0.752136 0.209420 O\n0.243314 0.747864 0.290580 O\n0.819427 0.766031 0.032686 O\n0.787763 0.775694 0.580175 O\n0.437863 0.799725 0.781315 O\n0.428108 0.861302 0.080071 O\n0.704094 0.877278 0.461379 O\n0.002921 0.871186 0.835377 O\n0.069701 0.887812 0.357060 O\n0.538752 0.891160 0.308377 O\n0.145810 0.907111 0.219139 O\n0.131275 0.907932 0.704761 O\n0.622619 0.902615 0.953545 O\n0.090821 0.913894 0.543605 O\n0.874531 0.940554 0.072762 O\n0.631438 0.954418 0.583616 O\n0.409104 0.973425 0.811111 O\n",
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"elements": [
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"O"
],
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"density": 3.2939756479971023,
"density_atomic": 0.08801966093585004,
"volume": 1272.442983865016,
"volume_molar": 6.841813176704942,
"formula_full": "Li16 Fe16 P16 O64",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -836.08404289,
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"updated_at": "2021-11-28T01:36:13.796000Z",
"spacegroup": 14
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{
"id": "mp-1173376",
"created_at": "2022-09-04T14:44:10.085196Z",
"structure_string": "Sr12 Y4 Fe8 Co8 O43\n1.0\n15.419618 0.000000 0.000000\n0.000000 7.891726 0.000000\n0.000000 0.008365 7.897236\nSr Y Fe Co O\n12 4 8 8 43\ndirect\n0.878500 0.499172 0.476176 Sr\n0.872813 0.999998 0.496374 Sr\n0.629300 0.999705 0.503710 Sr\n0.381089 0.002430 0.972358 Sr\n0.370386 0.500393 0.003065 Sr\n0.130204 0.499798 0.009211 Sr\n0.869796 0.499798 0.009211 Sr\n0.629614 0.500393 0.003065 Sr\n0.618911 0.002430 0.972358 Sr\n0.370700 0.999705 0.503710 Sr\n0.127187 0.999998 0.496374 Sr\n0.121500 0.499172 0.476176 Sr\n0.645130 0.498981 0.512082 Y\n0.151924 0.999132 0.010084 Y\n0.848076 0.999132 0.010084 Y\n0.354870 0.498981 0.512082 Y\n0.748284 0.749863 0.251289 Fe\n0.748232 0.250412 0.251641 Fe\n0.245525 0.250161 0.752095 Fe\n0.245894 0.749873 0.751347 Fe\n0.754106 0.749873 0.751347 Fe\n0.754475 0.250161 0.752095 Fe\n0.251768 0.250412 0.251641 Fe\n0.251716 0.749863 0.251289 Fe\n0.000000 0.734127 0.744671 Co\n0.000000 0.264933 0.744505 Co\n0.500000 0.238400 0.233932 Co\n0.500000 0.762329 0.234111 Co\n0.000000 0.751711 0.251563 Co\n0.000000 0.248552 0.247861 Co\n0.500000 0.275369 0.735020 Co\n0.500000 0.738328 0.738066 Co\n0.735415 0.000177 0.244441 O\n0.609208 0.296003 0.305379 O\n0.608355 0.701768 0.305558 O\n0.000000 0.226876 0.511341 O\n0.000000 0.770970 0.511271 O\n0.764534 0.253371 0.501721 O\n0.763461 0.746657 0.501829 O\n0.236261 0.500043 0.747738 O\n0.112603 0.204287 0.804614 O\n0.112615 0.796264 0.804089 O\n0.000000 0.499598 0.808337 O\n0.618825 0.721939 0.708452 O\n0.620152 0.276503 0.712491 O\n0.763739 0.500043 0.747738 O\n0.742602 0.999748 0.756995 O\n0.887397 0.204287 0.804614 O\n0.887385 0.796264 0.804089 O\n0.500000 0.717974 0.994344 O\n0.268566 0.758209 0.000007 O\n0.266547 0.241823 0.001432 O\n0.731434 0.758209 0.000007 O\n0.733453 0.241823 0.001432 O\n0.000000 0.998681 0.037781 O\n0.500000 0.000320 0.280060 O\n0.123560 0.231358 0.209560 O\n0.124502 0.770376 0.206184 O\n0.264585 0.000177 0.244441 O\n0.248066 0.499396 0.255808 O\n0.391645 0.701768 0.305558 O\n0.390792 0.296003 0.305379 O\n0.000000 0.494616 0.234915 O\n0.875498 0.770376 0.206184 O\n0.876440 0.231358 0.209560 O\n0.000000 0.006124 0.224989 O\n0.751934 0.499396 0.255808 O\n0.235466 0.253371 0.501721 O\n0.236539 0.746657 0.501829 O\n0.500000 0.493319 0.595846 O\n0.500000 0.998988 0.724995 O\n0.379848 0.276503 0.712491 O\n0.381175 0.721939 0.708452 O\n0.257398 0.999748 0.756995 O\n0.500000 0.285204 0.995232 O\n",
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"formula_full": "Sr12 Y4 Fe8 Co8 O43",
"formula_reduced": "Sr12Y4Fe8Co8O43",
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{
"id": "mp-779350",
"created_at": "2022-09-04T14:46:00.471695Z",
"structure_string": "Li4 Cr16 P12 O48\n1.0\n6.460777 0.000000 0.000000\n0.000000 9.974603 0.000000\n0.000000 0.000000 16.344092\nLi Cr P O\n4 16 12 48\ndirect\n0.000000 0.282909 0.471569 Li\n0.000000 0.717091 0.528431 Li\n0.500000 0.782909 0.028431 Li\n0.500000 0.217091 0.971569 Li\n0.000000 0.542120 0.098303 Cr\n0.000000 0.981183 0.144058 Cr\n0.000000 0.018817 0.855943 Cr\n0.000000 0.457880 0.901697 Cr\n0.248941 0.753983 0.295388 Cr\n0.248941 0.246017 0.704612 Cr\n0.251059 0.253983 0.204612 Cr\n0.251059 0.746017 0.795388 Cr\n0.500000 0.957880 0.598303 Cr\n0.500000 0.481183 0.355942 Cr\n0.500000 0.042120 0.401697 Cr\n0.500000 0.518817 0.644057 Cr\n0.748941 0.253983 0.204612 Cr\n0.748941 0.746017 0.795388 Cr\n0.751059 0.753983 0.295388 Cr\n0.751059 0.246017 0.704612 Cr\n0.000000 0.214922 0.027435 P\n0.000000 0.045746 0.335467 P\n0.000000 0.465621 0.289876 P\n0.000000 0.534379 0.710124 P\n0.000000 0.954254 0.664533 P\n0.000000 0.785078 0.972565 P\n0.500000 0.965621 0.210124 P\n0.500000 0.714922 0.472565 P\n0.500000 0.285078 0.527435 P\n0.500000 0.034379 0.789876 P\n0.500000 0.545746 0.164533 P\n0.500000 0.454254 0.835467 P\n0.000000 0.369222 0.013679 O\n0.000000 0.116742 0.245398 O\n0.000000 0.398591 0.199252 O\n0.000000 0.848663 0.056879 O\n0.000000 0.621291 0.276314 O\n0.000000 0.109626 0.682134 O\n0.000000 0.890374 0.317866 O\n0.000000 0.378709 0.723686 O\n0.000000 0.151337 0.943121 O\n0.000000 0.601409 0.800748 O\n0.000000 0.883258 0.754602 O\n0.000000 0.630778 0.986321 O\n0.192565 0.091049 0.380905 O\n0.192565 0.908951 0.619095 O\n0.195373 0.414748 0.331176 O\n0.195373 0.585252 0.668824 O\n0.198285 0.174961 0.076428 O\n0.198285 0.825039 0.923572 O\n0.301715 0.325039 0.576428 O\n0.301715 0.674961 0.423572 O\n0.304627 0.914748 0.168824 O\n0.304627 0.085252 0.831176 O\n0.307435 0.408951 0.880905 O\n0.307435 0.591049 0.119095 O\n0.500000 0.348663 0.443121 O\n0.500000 0.869222 0.486321 O\n0.500000 0.130778 0.513679 O\n0.500000 0.651337 0.556879 O\n0.500000 0.878709 0.776314 O\n0.500000 0.609626 0.817866 O\n0.500000 0.616742 0.254602 O\n0.500000 0.898591 0.300748 O\n0.500000 0.101409 0.699252 O\n0.500000 0.390374 0.182134 O\n0.500000 0.121291 0.223686 O\n0.500000 0.383258 0.745398 O\n0.692565 0.591049 0.119095 O\n0.692565 0.408951 0.880905 O\n0.695373 0.914748 0.168824 O\n0.695373 0.085252 0.831176 O\n0.698285 0.674961 0.423572 O\n0.698285 0.325039 0.576428 O\n0.801715 0.174961 0.076428 O\n0.801715 0.825039 0.923572 O\n0.804627 0.414748 0.331176 O\n0.804627 0.585252 0.668824 O\n0.807435 0.091049 0.380905 O\n0.807435 0.908951 0.619095 O\n",
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"formula_full": "Li4 Cr16 P12 O48",
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{
"id": "mp-1003641",
"created_at": "2022-09-04T14:42:59.216850Z",
"structure_string": "Mg8 Mn16 O32\n1.0\n5.691713 0.000000 0.000000\n0.000000 11.270925 0.000000\n0.000000 10.715773 11.623513\nMg Mn O\n8 16 32\ndirect\n0.113620 0.388317 0.174142 Mg\n0.388969 0.745343 0.075301 Mg\n0.388969 0.254657 0.424699 Mg\n0.113620 0.611683 0.325858 Mg\n0.611031 0.745343 0.575301 Mg\n0.886380 0.388317 0.674142 Mg\n0.886380 0.611683 0.825858 Mg\n0.611031 0.254657 0.924699 Mg\n0.877212 0.729752 0.936856 Mn\n0.380634 0.692897 0.931873 Mn\n0.872869 0.913683 0.140560 Mn\n0.379352 0.917124 0.149960 Mn\n0.379352 0.082876 0.350040 Mn\n0.872869 0.086317 0.359440 Mn\n0.380634 0.307103 0.568127 Mn\n0.877212 0.270248 0.563144 Mn\n0.122788 0.729752 0.436856 Mn\n0.619366 0.692897 0.431873 Mn\n0.127131 0.913683 0.640560 Mn\n0.620648 0.917124 0.649960 Mn\n0.127131 0.086317 0.859440 Mn\n0.620648 0.082876 0.850040 Mn\n0.122788 0.270248 0.063144 Mn\n0.619366 0.307103 0.068127 Mn\n0.113328 0.267760 0.658905 O\n0.645652 0.266027 0.660141 O\n0.118330 0.952761 0.382009 O\n0.632401 0.931862 0.400050 O\n0.118330 0.047239 0.117991 O\n0.632401 0.068138 0.099950 O\n0.113328 0.732240 0.841095 O\n0.645652 0.733973 0.839859 O\n0.354348 0.266027 0.160141 O\n0.886672 0.267760 0.158905 O\n0.367599 0.931862 0.900050 O\n0.881670 0.952761 0.882009 O\n0.881670 0.047239 0.617991 O\n0.367599 0.068138 0.599950 O\n0.886672 0.732240 0.341095 O\n0.354348 0.733973 0.339859 O\n0.850882 0.621759 0.552074 O\n0.385111 0.637493 0.540654 O\n0.386468 0.807119 0.637802 O\n0.858174 0.780331 0.656050 O\n0.385111 0.362507 0.959346 O\n0.850882 0.378241 0.947926 O\n0.858174 0.219669 0.843950 O\n0.386468 0.192881 0.862198 O\n0.149118 0.621759 0.052074 O\n0.614889 0.637493 0.040654 O\n0.141826 0.780331 0.156050 O\n0.613532 0.807119 0.137802 O\n0.149118 0.378241 0.447926 O\n0.614889 0.362507 0.459346 O\n0.141826 0.219669 0.343950 O\n0.613532 0.192881 0.362198 O\n",
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"formula_full": "Mg8 Mn16 O32",
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{
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