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{
"id": "mp-1182674",
"created_at": "2022-09-04T14:40:28.365788Z",
"structure_string": "Ca8 Mn8 B16 O52\n1.0\n9.161185 -0.006116 0.000001\n-0.010282 12.011303 0.000002\n0.000005 0.000004 8.687421\nCa Mn B O\n8 8 16 52\ndirect\n0.759481 0.378706 0.224242 Ca\n0.248125 0.629095 0.229861 Ca\n0.251481 0.128591 0.770203 Ca\n0.739715 0.879958 0.774966 Ca\n0.248125 0.629094 0.770140 Ca\n0.759481 0.378707 0.775759 Ca\n0.739714 0.879958 0.225034 Ca\n0.251483 0.128591 0.229797 Ca\n0.494442 0.497273 0.000000 Mn\n0.006688 0.997063 0.000000 Mn\n0.037235 0.495826 0.000001 Mn\n0.461432 0.994943 0.999999 Mn\n0.023749 0.261440 0.000000 Mn\n0.972195 0.729890 0.000000 Mn\n0.523086 0.229832 0.999999 Mn\n0.480724 0.760529 0.999999 Mn\n0.777146 0.221695 0.500000 B\n0.225061 0.781153 0.500000 B\n0.274509 0.281186 0.500000 B\n0.723880 0.721451 0.500000 B\n0.768880 0.031820 0.500000 B\n0.231967 0.970596 0.500000 B\n0.267572 0.470681 0.500000 B\n0.732236 0.531447 0.500000 B\n0.903301 0.124767 0.287629 B\n0.099170 0.876346 0.287762 B\n0.400108 0.376706 0.712243 B\n0.597923 0.624249 0.712228 B\n0.099171 0.876345 0.712239 B\n0.903300 0.124767 0.712371 B\n0.597922 0.624248 0.287773 B\n0.400107 0.376705 0.287759 B\n0.696363 0.332657 0.499999 O\n0.306517 0.669713 0.500000 O\n0.193057 0.169535 0.500000 O\n0.804574 0.832828 0.499999 O\n0.685784 0.921624 0.500000 O\n0.313146 0.081528 0.500000 O\n0.186381 0.581471 0.500000 O\n0.815194 0.421584 0.500000 O\n0.679223 0.128806 0.499999 O\n0.322750 0.874079 0.500000 O\n0.176890 0.374026 0.500001 O\n0.821726 0.628712 0.499999 O\n0.868873 0.223937 0.355999 O\n0.133121 0.777864 0.357661 O\n0.366395 0.278228 0.642407 O\n0.632172 0.723454 0.643940 O\n0.133121 0.777864 0.642340 O\n0.868871 0.223937 0.644002 O\n0.632172 0.723454 0.356060 O\n0.366396 0.278228 0.357594 O\n0.857842 0.027135 0.353857 O\n0.143168 0.974442 0.353769 O\n0.356367 0.474910 0.646224 O\n0.643094 0.526542 0.646109 O\n0.143168 0.974442 0.646231 O\n0.857842 0.027135 0.646143 O\n0.643094 0.526542 0.353891 O\n0.356366 0.474910 0.353776 O\n0.989187 0.125862 0.152379 O\n0.016992 0.872118 0.151058 O\n0.481957 0.372609 0.849103 O\n0.512166 0.625325 0.847519 O\n0.016992 0.872118 0.848942 O\n0.989187 0.125862 0.847620 O\n0.512166 0.625325 0.152482 O\n0.481957 0.372609 0.150898 O\n0.694265 0.481339 0.000001 O\n0.279254 0.518428 0.000000 O\n0.219779 0.016212 0.000000 O\n0.806011 0.981610 0.000000 O\n0.713558 0.259142 0.000000 O\n0.288548 0.736381 0.000000 O\n0.215799 0.237683 0.000000 O\n0.781556 0.761129 0.000000 O\n0.005032 0.373697 0.140764 O\n0.007317 0.620214 0.140413 O\n0.490563 0.119452 0.859617 O\n0.495867 0.873138 0.859193 O\n0.007316 0.620214 0.859588 O\n0.005032 0.373698 0.859237 O\n0.495866 0.873138 0.140806 O\n0.490563 0.119452 0.140381 O\n",
"nsites": 84,
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"elements": [
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"Mn",
"B",
"O"
],
"chemical_system": "B-Ca-Mn-O",
"density": 3.066051266860624,
"density_atomic": 0.08787126728925582,
"volume": 955.9438778035108,
"volume_molar": 6.853367369991645,
"formula_full": "Ca8 Mn8 B16 O52",
"formula_reduced": "Ca2Mn2B4O13",
"formula_anonymous": "A2B2C4D13",
"energy": -648.99615514,
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"band_gap": 0.1125999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.002836,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.456000Z",
"spacegroup": 26
},
{
"id": "mp-863395",
"created_at": "2022-09-04T14:41:05.922536Z",
"structure_string": "Li12 Co12 P12 O48\n1.0\n7.536320 0.000000 0.000000\n0.000000 8.454401 0.000000\n0.000000 8.217752 15.003396\nLi Co P O\n12 12 12 48\ndirect\n0.760731 0.858880 0.593336 Li\n0.731012 0.177266 0.229782 Li\n0.767646 0.463476 0.924161 Li\n0.267646 0.536524 0.575839 Li\n0.231012 0.822734 0.270218 Li\n0.260731 0.141120 0.906664 Li\n0.739269 0.858880 0.093336 Li\n0.768988 0.177266 0.729782 Li\n0.732354 0.463476 0.424161 Li\n0.232354 0.536524 0.075839 Li\n0.268988 0.822734 0.770218 Li\n0.239269 0.141120 0.406664 Li\n0.481685 0.208060 0.064696 Co\n0.523385 0.853390 0.409461 Co\n0.386375 0.509806 0.752943 Co\n0.886375 0.490194 0.747057 Co\n0.023385 0.146610 0.090539 Co\n0.981685 0.791940 0.435304 Co\n0.018315 0.208060 0.564696 Co\n0.976615 0.853390 0.909461 Co\n0.113625 0.509806 0.252943 Co\n0.613625 0.490194 0.247057 Co\n0.476615 0.146610 0.590539 Co\n0.518315 0.791940 0.935304 Co\n0.183819 0.863488 0.588280 P\n0.320422 0.185862 0.227642 P\n0.176539 0.468903 0.928243 P\n0.676539 0.531097 0.571757 P\n0.820422 0.814138 0.272358 P\n0.683819 0.136512 0.911720 P\n0.316181 0.863488 0.088280 P\n0.179578 0.185862 0.727642 P\n0.323461 0.468903 0.428243 P\n0.823461 0.531097 0.071757 P\n0.679578 0.814138 0.772358 P\n0.816181 0.136512 0.411720 P\n0.990021 0.058844 0.394186 O\n0.859632 0.326247 0.121595 O\n0.686080 0.979763 0.466565 O\n0.775151 0.634448 0.793593 O\n0.305115 0.413480 0.008897 O\n0.498580 0.240812 0.174446 O\n0.359016 0.070102 0.328680 O\n0.266490 0.735049 0.681299 O\n0.002104 0.360178 0.964087 O\n0.137774 0.752891 0.539980 O\n0.260707 0.404900 0.864184 O\n0.206515 0.081728 0.192121 O\n0.760707 0.595100 0.635816 O\n0.706515 0.918272 0.307879 O\n0.637774 0.247109 0.960020 O\n0.502104 0.639822 0.535913 O\n0.766490 0.264951 0.818701 O\n0.859016 0.929898 0.171320 O\n0.998580 0.759188 0.325554 O\n0.275151 0.365552 0.706407 O\n0.805115 0.586520 0.491103 O\n0.186080 0.020237 0.033435 O\n0.359632 0.673753 0.378405 O\n0.490021 0.941156 0.105814 O\n0.509979 0.058844 0.894186 O\n0.640368 0.326247 0.621595 O\n0.813920 0.979763 0.966565 O\n0.194885 0.413480 0.508897 O\n0.724849 0.634448 0.293593 O\n0.001420 0.240812 0.674446 O\n0.140984 0.070102 0.828680 O\n0.233510 0.735049 0.181299 O\n0.497896 0.360178 0.464087 O\n0.362226 0.752891 0.039980 O\n0.293485 0.081728 0.692121 O\n0.239293 0.404900 0.364184 O\n0.793485 0.918272 0.807879 O\n0.739293 0.595100 0.135816 O\n0.862226 0.247109 0.460020 O\n0.997896 0.639822 0.035913 O\n0.733510 0.264951 0.318701 O\n0.640984 0.929898 0.671320 O\n0.501420 0.759188 0.825554 O\n0.694885 0.586520 0.991103 O\n0.224849 0.365552 0.206407 O\n0.313920 0.020237 0.533435 O\n0.140368 0.673753 0.878405 O\n0.009979 0.941156 0.605814 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.3528001446398545,
"density_atomic": 0.08787139885189996,
"volume": 955.9424465470854,
"volume_molar": 6.853357109006339,
"formula_full": "Li12 Co12 P12 O48",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -604.82276109,
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"updated_at": "2021-11-28T01:35:18.354000Z",
"spacegroup": 14
},
{
"id": "mp-1177947",
"created_at": "2022-09-04T14:46:18.850009Z",
"structure_string": "Li8 Fe4 P4 C4 O28\n1.0\n6.474160 0.000000 0.000000\n-0.092065 8.317319 0.000000\n-0.025053 -0.932794 10.144363\nLi Fe P C O\n8 4 4 4 28\ndirect\n0.747776 0.901246 0.381004 Li\n0.742103 0.900709 0.882986 Li\n0.965243 0.721977 0.127155 Li\n0.538361 0.721873 0.627426 Li\n0.033072 0.278055 0.374538 Li\n0.031770 0.275026 0.875411 Li\n0.260831 0.098536 0.118875 Li\n0.258548 0.097691 0.618473 Li\n0.247086 0.671426 0.399875 Fe\n0.252313 0.671768 0.899179 Fe\n0.737611 0.328513 0.099820 Fe\n0.745341 0.328154 0.600043 Fe\n0.756311 0.580186 0.361799 P\n0.752946 0.579328 0.861807 P\n0.236765 0.420017 0.137587 P\n0.251744 0.419392 0.637890 P\n0.239863 0.960025 0.350023 C\n0.243449 0.960405 0.849877 C\n0.767303 0.040675 0.149903 C\n0.751608 0.040193 0.650245 C\n0.259353 0.924943 0.472696 O\n0.787672 0.899212 0.184062 O\n0.239992 0.925038 0.973123 O\n0.244827 0.834731 0.261755 O\n0.721239 0.900141 0.685988 O\n0.274472 0.836472 0.762857 O\n0.938322 0.697741 0.401230 O\n0.564836 0.682924 0.405176 O\n0.933801 0.698570 0.904446 O\n0.559929 0.679100 0.903161 O\n0.223440 0.579122 0.071374 O\n0.763037 0.538299 0.209715 O\n0.282989 0.578014 0.572141 O\n0.745356 0.538374 0.709642 O\n0.214662 0.460833 0.289235 O\n0.768093 0.421580 0.428587 O\n0.216281 0.461993 0.788184 O\n0.773684 0.421029 0.928408 O\n0.432704 0.320086 0.105155 O\n0.060348 0.300826 0.086891 O\n0.438309 0.305498 0.613443 O\n0.066925 0.315006 0.579902 O\n0.764133 0.166537 0.237835 O\n0.216785 0.101953 0.316096 O\n0.783760 0.165321 0.736750 O\n0.745661 0.075366 0.027120 O\n0.216440 0.100972 0.814365 O\n0.746881 0.075121 0.526749 O\n",
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"elements": [
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"density": 2.7323392993316413,
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"volume": 546.2501486414874,
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"formula_full": "Li8 Fe4 P4 C4 O28",
"formula_reduced": "Li2FePCO7",
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"spacegroup": 1
},
{
"id": "mp-754139",
"created_at": "2022-09-04T14:43:57.747983Z",
"structure_string": "Li2 Cr3 Te1 O8\n1.0\n5.366781 -3.009602 0.000000\n5.366781 3.009602 0.000000\n3.679046 0.000000 4.932004\nLi Cr Te O\n2 3 1 8\ndirect\n0.871582 0.871582 0.871582 Li\n0.128418 0.128418 0.128418 Li\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Te\n0.734437 0.734437 0.734437 O\n0.741394 0.284585 0.741394 O\n0.284585 0.741394 0.741394 O\n0.741394 0.741394 0.284585 O\n0.258606 0.258606 0.715415 O\n0.715415 0.258606 0.258606 O\n0.258606 0.715415 0.258606 O\n0.265563 0.265563 0.265563 O\n",
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"elements": [
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],
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"formula_full": "Li2 Cr3 Te1 O8",
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"energy": -105.81361076,
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{
"id": "mp-760364",
"created_at": "2022-09-04T14:42:59.204339Z",
"structure_string": "Li8 Nb4 Fe12 O32\n1.0\n8.605511 0.000000 0.000000\n0.000000 8.605511 0.000000\n0.000000 0.000000 8.605511\nLi Nb Fe O\n8 4 12 32\ndirect\n0.999516 0.999516 0.999516 Li\n0.250484 0.250484 0.250484 Li\n0.249516 0.749516 0.750484 Li\n0.500484 0.000484 0.499516 Li\n0.499516 0.500484 0.000484 Li\n0.750484 0.249516 0.749516 Li\n0.749516 0.750484 0.249516 Li\n0.000484 0.499516 0.500484 Li\n0.125000 0.875000 0.375000 Nb\n0.375000 0.125000 0.875000 Nb\n0.625000 0.625000 0.625000 Nb\n0.875000 0.375000 0.125000 Nb\n0.117919 0.132081 0.625000 Fe\n0.125000 0.382081 0.867919 Fe\n0.132081 0.625000 0.117919 Fe\n0.367919 0.375000 0.617919 Fe\n0.375000 0.617919 0.367919 Fe\n0.382081 0.867919 0.125000 Fe\n0.617919 0.367919 0.375000 Fe\n0.625000 0.117919 0.132081 Fe\n0.632081 0.875000 0.882081 Fe\n0.867919 0.125000 0.382081 Fe\n0.875000 0.882081 0.632081 Fe\n0.882081 0.632081 0.875000 Fe\n0.112105 0.110677 0.384255 O\n0.115745 0.887895 0.610677 O\n0.114712 0.614712 0.885288 O\n0.139323 0.137895 0.865745 O\n0.110677 0.384255 0.112105 O\n0.135288 0.364712 0.635288 O\n0.134255 0.639323 0.362105 O\n0.137895 0.865745 0.139323 O\n0.362105 0.134255 0.639323 O\n0.365745 0.360677 0.862105 O\n0.364712 0.635288 0.135288 O\n0.389323 0.615745 0.612105 O\n0.360677 0.862105 0.365745 O\n0.385288 0.385288 0.385288 O\n0.384255 0.112105 0.110677 O\n0.387895 0.889323 0.884255 O\n0.612105 0.389323 0.615745 O\n0.615745 0.612105 0.389323 O\n0.614712 0.885288 0.114712 O\n0.639323 0.362105 0.134255 O\n0.610677 0.115745 0.887895 O\n0.635288 0.135288 0.364712 O\n0.634255 0.860677 0.637895 O\n0.637895 0.634255 0.860677 O\n0.862105 0.365745 0.360677 O\n0.865745 0.139323 0.137895 O\n0.864712 0.864712 0.864712 O\n0.889323 0.884255 0.387895 O\n0.860677 0.637895 0.634255 O\n0.885288 0.114712 0.614712 O\n0.884255 0.387895 0.889323 O\n0.887895 0.610677 0.115745 O\n",
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"elements": [
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"volume": 637.2795644222971,
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"formula_full": "Li8 Nb4 Fe12 O32",
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"spacegroup": 212
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{
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{
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"created_at": "2022-09-04T14:41:18.138456Z",
"structure_string": "Tb2 Ga2 O6\n1.0\n4.621320 -2.751299 0.000000\n4.621320 2.751299 0.000000\n2.983336 0.000000 4.475037\nTb Ga O\n2 2 6\ndirect\n0.750000 0.750000 0.750000 Tb\n0.250000 0.250000 0.250000 Tb\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.843185 0.250000 0.656815 O\n0.750000 0.343185 0.156815 O\n0.343185 0.156815 0.750000 O\n0.656815 0.843185 0.250000 O\n0.250000 0.656815 0.843185 O\n0.156815 0.750000 0.343185 O\n",
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{
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