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{
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{
"id": "mp-21925",
"created_at": "2022-09-04T14:42:58.723120Z",
"structure_string": "Fe8 Mo12 O48\n1.0\n9.463205 0.000000 0.000000\n0.000000 9.548117 0.000000\n0.000000 0.000000 13.182885\nFe Mo O\n8 12 48\ndirect\n0.749976 0.465851 0.380967 Fe\n0.749976 0.034149 0.619033 Fe\n0.750024 0.965851 0.119033 Fe\n0.750024 0.534149 0.880967 Fe\n0.250024 0.534149 0.619033 Fe\n0.250024 0.965851 0.380967 Fe\n0.249976 0.034149 0.880967 Fe\n0.249976 0.465851 0.119033 Fe\n0.526659 0.750000 0.500000 Mo\n0.026659 0.750000 0.000000 Mo\n0.473341 0.250000 0.500000 Mo\n0.973341 0.250000 0.000000 Mo\n0.894788 0.116326 0.355263 Mo\n0.894788 0.383674 0.644737 Mo\n0.605212 0.616326 0.144737 Mo\n0.605212 0.883674 0.855263 Mo\n0.105212 0.883674 0.644737 Mo\n0.105212 0.616326 0.355263 Mo\n0.394788 0.383674 0.855263 Mo\n0.394788 0.116326 0.144737 Mo\n0.359780 0.298094 0.168698 O\n0.359780 0.201906 0.831302 O\n0.140220 0.798094 0.331302 O\n0.140220 0.701906 0.668698 O\n0.640220 0.701906 0.831302 O\n0.640220 0.798094 0.168698 O\n0.859780 0.201906 0.668698 O\n0.859780 0.298094 0.331302 O\n0.320579 0.070371 0.024653 O\n0.320579 0.429629 0.975347 O\n0.179421 0.570371 0.475347 O\n0.179421 0.929629 0.524653 O\n0.679421 0.929629 0.975347 O\n0.679421 0.570371 0.024653 O\n0.820579 0.429629 0.524653 O\n0.820579 0.070371 0.475347 O\n0.916660 0.661775 0.909538 O\n0.083340 0.161775 0.909538 O\n0.416660 0.838225 0.409538 O\n0.416660 0.661775 0.590462 O\n0.582565 0.090873 0.141566 O\n0.582565 0.409127 0.858434 O\n0.917435 0.590873 0.358434 O\n0.917435 0.909127 0.641566 O\n0.417435 0.909127 0.858434 O\n0.417435 0.590873 0.141566 O\n0.082565 0.409127 0.641566 O\n0.082565 0.090873 0.358434 O\n0.864627 0.126869 0.066197 O\n0.864627 0.373131 0.933803 O\n0.635373 0.626869 0.433803 O\n0.635373 0.873131 0.566197 O\n0.135373 0.873131 0.933803 O\n0.135373 0.626869 0.066197 O\n0.364627 0.373131 0.566197 O\n0.364627 0.126869 0.433803 O\n0.817801 0.007636 0.258933 O\n0.817801 0.492364 0.741067 O\n0.682199 0.507636 0.241067 O\n0.682199 0.992364 0.758933 O\n0.182199 0.992364 0.741067 O\n0.182199 0.507636 0.258933 O\n0.317801 0.492364 0.758933 O\n0.317801 0.007636 0.241067 O\n0.583340 0.338225 0.409538 O\n0.583340 0.161775 0.590462 O\n0.916660 0.838225 0.090462 O\n0.083340 0.338225 0.090462 O\n",
"nsites": 68,
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"elements": [
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],
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"density": 3.298370592064647,
"density_atomic": 0.057087689837761836,
"volume": 1191.1499693410258,
"volume_molar": 10.54893056123727,
"formula_full": "Fe8 Mo12 O48",
"formula_reduced": "Fe2(MoO4)3",
"formula_anonymous": "A2B3C12",
"energy": -564.4413457100001,
"energy_per_atom": -8.30060802514706,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.172000Z",
"spacegroup": 60
},
{
"id": "mp-22247",
"created_at": "2022-09-04T14:43:04.454570Z",
"structure_string": "Er4 Si4 Ru4\n1.0\n4.305360 0.000000 0.000000\n0.000000 6.944558 0.000000\n0.000000 0.000000 7.113514\nEr Si Ru\n4 4 4\ndirect\n0.250000 0.987955 0.812527 Er\n0.750000 0.012045 0.187473 Er\n0.250000 0.487955 0.687473 Er\n0.750000 0.512045 0.312527 Er\n0.250000 0.302348 0.106562 Si\n0.750000 0.697652 0.893438 Si\n0.250000 0.802348 0.393438 Si\n0.750000 0.197652 0.606562 Si\n0.750000 0.845725 0.566044 Ru\n0.250000 0.154275 0.433956 Ru\n0.750000 0.345725 0.933956 Ru\n0.250000 0.654275 0.066044 Ru\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Er",
"Si",
"Ru"
],
"chemical_system": "Er-Ru-Si",
"density": 9.25699995983067,
"density_atomic": 0.056421285186129155,
"volume": 212.68569052287611,
"volume_molar": 10.67352638305465,
"formula_full": "Er4 Si4 Ru4",
"formula_reduced": "ErSiRu",
"formula_anonymous": "ABC",
"energy": -87.31802478,
"energy_per_atom": -7.276502065,
"energy_above_hull": null,
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"energy_uncorrected": -87.31802478,
"band_gap": 0.0,
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"total_magnetization": 8.13e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.727000Z",
"spacegroup": 62
},
{
"id": "mp-669388",
"created_at": "2022-09-04T14:42:59.266141Z",
"structure_string": "Gd8 Se8 O4\n1.0\n3.974908 0.000000 0.000000\n0.000000 7.102995 0.000000\n0.000000 0.000000 16.265151\nGd Se O\n8 8 4\ndirect\n0.250000 0.698107 0.038426 Gd\n0.750000 0.740699 0.838683 Gd\n0.250000 0.240699 0.661317 Gd\n0.250000 0.259301 0.161317 Gd\n0.250000 0.801893 0.538426 Gd\n0.750000 0.759301 0.338683 Gd\n0.750000 0.301893 0.961574 Gd\n0.750000 0.198107 0.461574 Gd\n0.750000 0.551736 0.179924 Se\n0.750000 0.490155 0.599903 Se\n0.250000 0.448264 0.820076 Se\n0.750000 0.009845 0.099903 Se\n0.250000 0.051736 0.320076 Se\n0.250000 0.990155 0.900097 Se\n0.750000 0.948264 0.679924 Se\n0.250000 0.509845 0.400097 Se\n0.250000 0.128494 0.530742 O\n0.750000 0.871506 0.469258 O\n0.750000 0.628494 0.969258 O\n0.250000 0.371506 0.030742 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 7.064400374009595,
"density_atomic": 0.0435515188913302,
"volume": 459.22623387496594,
"volume_molar": 13.827625105398626,
"formula_full": "Gd8 Se8 O4",
"formula_reduced": "Gd2Se2O",
"formula_anonymous": "AB2C2",
"energy": -216.36561497,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.198000Z",
"spacegroup": 62
},
{
"id": "mp-1365",
"created_at": "2022-09-04T14:42:57.567347Z",
"structure_string": "Ti12 Ge10\n1.0\n-2.615492 3.987149 8.496017\n2.615492 -3.987149 8.496017\n2.615492 3.987149 -8.496017\nTi Ge\n12 10\ndirect\n0.254973 0.142060 0.112913 Ti\n0.745027 0.857940 0.887087 Ti\n0.970853 0.357940 0.612913 Ti\n0.029147 0.642060 0.387087 Ti\n0.678817 0.436912 0.241904 Ti\n0.321183 0.563088 0.758096 Ti\n0.804992 0.063088 0.741904 Ti\n0.195008 0.936912 0.258096 Ti\n0.308527 0.058527 0.750000 Ti\n0.691473 0.441473 0.750000 Ti\n0.691473 0.941473 0.250000 Ti\n0.308527 0.558527 0.250000 Ti\n0.588303 0.289025 0.299278 Ge\n0.411697 0.710975 0.700722 Ge\n0.010253 0.210975 0.799278 Ge\n0.989747 0.789025 0.200722 Ge\n0.469908 0.067906 0.402001 Ge\n0.530092 0.932094 0.597999 Ge\n0.334095 0.432094 0.902001 Ge\n0.665905 0.567906 0.097999 Ge\n0.000000 0.750000 0.750000 Ge\n0.000000 0.250000 0.250000 Ge\n",
"nsites": 22,
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"elements": [
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"Ge"
],
"chemical_system": "Ge-Ti",
"density": 6.094944222482371,
"density_atomic": 0.06207710500475724,
"volume": 354.39797004570437,
"volume_molar": 9.70106573033407,
"formula_full": "Ti12 Ge10",
"formula_reduced": "Ti6Ge5",
"formula_anonymous": "A5B6",
"energy": -155.56106572,
"energy_per_atom": -7.070957532727272,
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"energy_uncorrected": -155.56106572,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:09.115000Z",
"spacegroup": 72
},
{
"id": "mp-1191110",
"created_at": "2022-09-04T14:42:58.079178Z",
"structure_string": "La6 Mn4 Sb6 O28\n1.0\n-3.817508 -6.611974 0.000091\n-3.817589 -2.204110 11.975216\n-7.634954 -0.000037 0.000065\nLa Mn Sb O\n6 4 6 28\ndirect\n0.999992 0.000005 0.500005 La\n0.500002 0.500007 0.999994 La\n0.500001 0.999995 0.000003 La\n0.000006 0.500003 0.499991 La\n0.499990 0.999990 0.500003 La\n0.000007 0.500002 0.999993 La\n0.499999 0.500000 0.500002 Mn\n0.000000 0.999999 0.000000 Mn\n0.250000 0.250007 0.250001 Mn\n0.750002 0.749994 0.750001 Mn\n0.749998 0.750007 0.249995 Sb\n0.250004 0.249991 0.750003 Sb\n0.249994 0.750008 0.749999 Sb\n0.750004 0.249992 0.250000 Sb\n0.249998 0.750009 0.249998 Sb\n0.750002 0.249992 0.750006 Sb\n0.192612 0.422178 0.192607 O\n0.692604 0.922181 0.692607 O\n0.307396 0.077816 0.307395 O\n0.807388 0.577825 0.807390 O\n0.039993 0.278198 0.039988 O\n0.539968 0.778209 0.539977 O\n0.641805 0.278197 0.039993 O\n0.141834 0.778209 0.539972 O\n0.039997 0.278195 0.641806 O\n0.539969 0.778208 0.141839 O\n0.460028 0.221790 0.460030 O\n0.960009 0.721803 0.960009 O\n0.858167 0.221791 0.460027 O\n0.358192 0.721803 0.960010 O\n0.460027 0.221790 0.858168 O\n0.960006 0.721806 0.358192 O\n0.323315 0.586629 0.323317 O\n0.823309 0.086631 0.823310 O\n0.766734 0.586631 0.323321 O\n0.266742 0.086635 0.823316 O\n0.323326 0.586631 0.766726 O\n0.823320 0.086632 0.266744 O\n0.176694 0.913368 0.176691 O\n0.676685 0.413372 0.676684 O\n0.733260 0.913364 0.176683 O\n0.233268 0.413370 0.676677 O\n0.176679 0.913365 0.733259 O\n0.676676 0.413373 0.233269 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"Sb",
"O"
],
"chemical_system": "La-Mn-O-Sb",
"density": 6.130170899234271,
"density_atomic": 0.07278382243121258,
"volume": 604.5299426474071,
"volume_molar": 8.274010018766846,
"formula_full": "La6 Mn4 Sb6 O28",
"formula_reduced": "La3Mn2Sb3O14",
"formula_anonymous": "A2B3C3D14",
"energy": -349.64534834,
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"updated_at": "2021-11-28T01:36:04.567000Z",
"spacegroup": 166
},
{
"id": "mp-568718",
"created_at": "2022-09-04T14:42:59.180521Z",
"structure_string": "Hf2 Al6\n1.0\n-1.999424 1.999424 8.608668\n1.999424 -1.999424 8.608668\n1.999424 1.999424 -8.608668\nHf Al\n2 6\ndirect\n0.119753 0.119753 0.000000 Hf\n0.880247 0.880247 0.000000 Hf\n0.374492 0.374492 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.625508 0.625508 0.000000 Al\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n",
"nsites": 8,
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],
"chemical_system": "Al-Hf",
"density": 6.258946848105553,
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"volume": 137.65936194030976,
"volume_molar": 10.362550681704152,
"formula_full": "Hf2 Al6",
"formula_reduced": "HfAl3",
"formula_anonymous": "AB3",
"energy": -45.55022144,
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"updated_at": "2021-11-28T01:36:08.852000Z",
"spacegroup": 139
},
{
"id": "mp-555319",
"created_at": "2022-09-04T14:42:57.768725Z",
"structure_string": "Rb12 Ti12 P20 O80\n1.0\n6.375058 0.000000 0.000000\n0.000000 15.085318 0.000000\n0.000000 0.000000 18.679486\nRb Ti P O\n12 12 20 80\ndirect\n0.633001 0.472225 0.849056 Rb\n0.659530 0.750000 0.826644 Rb\n0.366999 0.027775 0.349056 Rb\n0.633001 0.527775 0.650944 Rb\n0.366999 0.527775 0.150944 Rb\n0.633001 0.027775 0.849056 Rb\n0.633001 0.972225 0.650944 Rb\n0.659530 0.250000 0.673356 Rb\n0.340470 0.750000 0.326644 Rb\n0.340470 0.250000 0.173356 Rb\n0.366999 0.972225 0.150944 Rb\n0.366999 0.472225 0.349056 Rb\n0.254723 0.250000 0.853074 Ti\n0.756419 0.368203 0.047117 Ti\n0.756419 0.631797 0.452883 Ti\n0.243581 0.131797 0.547117 Ti\n0.756419 0.868203 0.452883 Ti\n0.254723 0.750000 0.646926 Ti\n0.243581 0.631797 0.952883 Ti\n0.243581 0.368203 0.547117 Ti\n0.745277 0.750000 0.146926 Ti\n0.745277 0.250000 0.353074 Ti\n0.756419 0.131797 0.047117 Ti\n0.243581 0.868203 0.952883 Ti\n0.745595 0.101031 0.495558 P\n0.243066 0.250000 0.398379 P\n0.745595 0.398969 0.495558 P\n0.254405 0.601031 0.504442 P\n0.146468 0.595899 0.775667 P\n0.745595 0.601031 0.004442 P\n0.146468 0.404101 0.724333 P\n0.853532 0.904101 0.275667 P\n0.853532 0.095899 0.224333 P\n0.243066 0.750000 0.101621 P\n0.745595 0.898969 0.004442 P\n0.254405 0.898969 0.504442 P\n0.853532 0.404101 0.224333 P\n0.146468 0.904101 0.775667 P\n0.254405 0.101031 0.995558 P\n0.756934 0.250000 0.898379 P\n0.254405 0.398969 0.995558 P\n0.853532 0.595899 0.275667 P\n0.756934 0.750000 0.601621 P\n0.146468 0.095899 0.724333 P\n0.744277 0.002037 0.477489 O\n0.088471 0.098805 0.225088 O\n0.753939 0.835577 0.556443 O\n0.954925 0.250000 0.850411 O\n0.255723 0.997963 0.522511 O\n0.911529 0.401195 0.725088 O\n0.261573 0.343341 0.925575 O\n0.432994 0.250000 0.346728 O\n0.748413 0.396594 0.149996 O\n0.246061 0.335577 0.443557 O\n0.059904 0.874698 0.458626 O\n0.940096 0.374698 0.541374 O\n0.246061 0.664423 0.056443 O\n0.255723 0.497963 0.977489 O\n0.251587 0.603406 0.850004 O\n0.744277 0.502037 0.022511 O\n0.738252 0.840617 0.224074 O\n0.555673 0.374896 0.543982 O\n0.251587 0.103406 0.649996 O\n0.261748 0.659383 0.724074 O\n0.261748 0.159383 0.775926 O\n0.261573 0.843341 0.574425 O\n0.432994 0.750000 0.153272 O\n0.255723 0.502037 0.522511 O\n0.236686 0.500000 0.750000 O\n0.738252 0.659383 0.224074 O\n0.738252 0.159383 0.275926 O\n0.236686 0.000000 0.750000 O\n0.251587 0.896594 0.850004 O\n0.763314 0.500000 0.250000 O\n0.088471 0.901195 0.274912 O\n0.248625 0.750000 0.931505 O\n0.246061 0.164423 0.443557 O\n0.911529 0.598805 0.774912 O\n0.744277 0.497963 0.477489 O\n0.753939 0.335577 0.943557 O\n0.940096 0.125302 0.541374 O\n0.444327 0.625104 0.456018 O\n0.059904 0.374698 0.041374 O\n0.738427 0.156659 0.425575 O\n0.753939 0.664423 0.556443 O\n0.753939 0.164423 0.943557 O\n0.444327 0.874896 0.456018 O\n0.045075 0.750000 0.149589 O\n0.954925 0.750000 0.649589 O\n0.261573 0.656659 0.574425 O\n0.555673 0.125104 0.543982 O\n0.738427 0.843341 0.074425 O\n0.567006 0.750000 0.653272 O\n0.261748 0.340617 0.775926 O\n0.751375 0.250000 0.068495 O\n0.738427 0.343341 0.425575 O\n0.059904 0.125302 0.041374 O\n0.940096 0.625302 0.958626 O\n0.059904 0.625302 0.458626 O\n0.444327 0.125104 0.043982 O\n0.763314 0.000000 0.250000 O\n0.555673 0.625104 0.956018 O\n0.261573 0.156659 0.925575 O\n0.255723 0.002037 0.977489 O\n0.444327 0.374896 0.043982 O\n0.567006 0.250000 0.846728 O\n0.248625 0.250000 0.568495 O\n0.748413 0.603406 0.350004 O\n0.261748 0.840617 0.724074 O\n0.940096 0.874698 0.958626 O\n0.744277 0.997963 0.022511 O\n0.738252 0.340617 0.275926 O\n0.251587 0.396594 0.649996 O\n0.246061 0.835577 0.056443 O\n0.045075 0.250000 0.350411 O\n0.748413 0.896594 0.350004 O\n0.555673 0.874896 0.956018 O\n0.911529 0.901195 0.774912 O\n0.751375 0.750000 0.431505 O\n0.748413 0.103406 0.149996 O\n0.088471 0.598805 0.274912 O\n0.911529 0.098805 0.725088 O\n0.738427 0.656659 0.074425 O\n0.088471 0.401195 0.225088 O\n",
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"elements": [
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],
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