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{
"id": "mp-757162",
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"structure_string": "Bi6 O8 F2\n1.0\n5.854082 0.000000 0.000000\n0.000000 5.765438 0.000000\n0.000000 1.432541 8.975346\nBi O F\n6 8 2\ndirect\n0.299611 0.138079 0.806940 Bi\n0.700389 0.638079 0.806940 Bi\n0.803037 0.250000 0.500000 Bi\n0.196963 0.750000 0.500000 Bi\n0.299611 0.361921 0.193060 Bi\n0.700389 0.861921 0.193060 Bi\n0.437588 0.471546 0.699625 O\n0.562412 0.971546 0.699625 O\n0.075838 0.041588 0.637896 O\n0.924162 0.541588 0.637896 O\n0.075838 0.458412 0.362104 O\n0.924162 0.958412 0.362104 O\n0.437588 0.028454 0.300375 O\n0.562412 0.528454 0.300375 O\n0.622604 0.250000 0.000000 F\n0.377396 0.750000 0.000000 F\n",
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{
"id": "mp-1103201",
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"structure_string": "Ce4 P4 Au2 O2\n1.0\n0.000000 -4.182589 0.000000\n-7.554252 -2.091295 0.000000\n-1.101423 -2.091295 -7.496978\nCe P Au O\n4 4 2 2\ndirect\n0.869598 0.949391 0.311413 Ce\n0.130402 0.050609 0.688587 Ce\n0.828648 0.612475 0.730230 Ce\n0.171352 0.387525 0.269770 Ce\n0.450028 0.645736 0.454207 P\n0.549972 0.354264 0.545793 P\n0.850465 0.263843 0.035228 P\n0.149535 0.736157 0.964772 P\n0.587118 0.700697 0.125067 Au\n0.412882 0.299303 0.874933 Au\n0.725131 0.922843 0.626895 O\n0.274869 0.077157 0.373105 O\n",
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{
"id": "mp-1212778",
"created_at": "2022-09-04T14:45:53.185913Z",
"structure_string": "Gd4 In4 O12\n1.0\n5.603476 0.000000 0.000000\n0.000000 5.932986 0.000000\n0.000000 0.000000 8.215895\nGd In O\n4 4 12\ndirect\n0.020240 0.436589 0.250000 Gd\n0.979760 0.563411 0.750000 Gd\n0.520240 0.063411 0.750000 Gd\n0.479760 0.936589 0.250000 Gd\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.500000 In\n0.500000 0.500000 0.500000 In\n0.314445 0.189542 0.070570 O\n0.685555 0.810458 0.929430 O\n0.814445 0.310458 0.929430 O\n0.685555 0.810458 0.570570 O\n0.185555 0.689542 0.070570 O\n0.314445 0.189542 0.429430 O\n0.185555 0.689542 0.429430 O\n0.814445 0.310458 0.570570 O\n0.638808 0.565907 0.250000 O\n0.361192 0.434093 0.750000 O\n0.138808 0.934093 0.750000 O\n0.861192 0.065907 0.250000 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Gd-In-O",
"density": 7.783289466450447,
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"volume": 273.14026095991534,
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"formula_full": "Gd4 In4 O12",
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"updated_at": "2021-11-28T01:37:13.395000Z",
"spacegroup": 62
},
{
"id": "mp-573541",
"created_at": "2022-09-04T14:45:27.878045Z",
"structure_string": "Sm6 Al4 Ni12\n1.0\n-4.505189 4.505189 4.505189\n4.505189 -4.505189 4.505189\n4.505189 4.505189 -4.505189\nSm Al Ni\n6 4 12\ndirect\n0.292073 0.000000 0.292073 Sm\n0.000000 0.292073 0.292073 Sm\n0.000000 0.707927 0.707927 Sm\n0.707927 0.000000 0.707927 Sm\n0.292073 0.292073 0.000000 Sm\n0.707927 0.707927 0.000000 Sm\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.666065 0.332130 0.666065 Ni\n0.666065 0.333935 0.000000 Ni\n0.333935 0.666065 0.000000 Ni\n0.332130 0.666065 0.666065 Ni\n0.666065 0.666065 0.332130 Ni\n0.333935 0.667870 0.333935 Ni\n0.333935 0.333935 0.667870 Ni\n0.667870 0.333935 0.333935 Ni\n0.000000 0.666065 0.333935 Ni\n0.666065 0.000000 0.333935 Ni\n0.333935 0.000000 0.666065 Ni\n0.000000 0.333935 0.666065 Ni\n",
"nsites": 22,
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"elements": [
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"density": 7.783303771658786,
"density_atomic": 0.06014833976884705,
"volume": 365.7623815478042,
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"formula_full": "Sm6 Al4 Ni12",
"formula_reduced": "Sm3(AlNi3)2",
"formula_anonymous": "A2B3C6",
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"spacegroup": 229
},
{
"id": "mp-642625",
"created_at": "2022-09-04T14:45:38.770595Z",
"structure_string": "Hg36 Sb3 Br3 Cl6 O18\n1.0\n7.182413 -12.440304 0.000000\n7.182413 12.440304 0.000000\n0.000000 0.000000 9.941163\nHg Sb Br Cl O\n36 3 3 6 18\ndirect\n0.838935 0.369751 0.273802 Hg\n0.964215 0.502112 0.939721 Hg\n0.292139 0.491207 0.607538 Hg\n0.497888 0.462103 0.939721 Hg\n0.875670 0.695578 0.600418 Hg\n0.213217 0.844163 0.292287 Hg\n0.458238 0.848223 0.065653 Hg\n0.304422 0.180092 0.600418 Hg\n0.367151 0.222739 0.055928 Hg\n0.028841 0.486632 0.388080 Hg\n0.151777 0.610015 0.065653 Hg\n0.705829 0.865282 0.698443 Hg\n0.389985 0.541762 0.065653 Hg\n0.777261 0.144413 0.055928 Hg\n0.185000 0.091491 0.924566 Hg\n0.630946 0.786783 0.292287 Hg\n0.819908 0.124330 0.600418 Hg\n0.855587 0.632849 0.055928 Hg\n0.530816 0.161065 0.273802 Hg\n0.513368 0.542209 0.388080 Hg\n0.537897 0.035785 0.939721 Hg\n0.155837 0.369054 0.292287 Hg\n0.747235 0.519865 0.738519 Hg\n0.134718 0.840546 0.698443 Hg\n0.199067 0.707861 0.607538 Hg\n0.508793 0.800933 0.607538 Hg\n0.136877 0.968266 0.384700 Hg\n0.906491 0.815000 0.924566 Hg\n0.031734 0.168610 0.384700 Hg\n0.457791 0.971159 0.388080 Hg\n0.630249 0.469184 0.273802 Hg\n0.480135 0.227370 0.738519 Hg\n0.831390 0.863123 0.384700 Hg\n0.772630 0.252765 0.738519 Hg\n0.159454 0.294171 0.698443 Hg\n0.908509 0.093509 0.924566 Hg\n0.333333 0.666667 0.326491 Sb\n0.666667 0.333333 0.005358 Sb\n0.000000 0.000000 0.660154 Sb\n0.000000 0.000000 0.171940 Br\n0.333333 0.666667 0.822664 Br\n0.666667 0.333333 0.491285 Br\n0.761417 0.089802 0.330011 Cl\n0.530940 0.539604 0.672058 Cl\n0.910198 0.671615 0.330011 Cl\n0.328385 0.238583 0.330011 Cl\n0.460396 0.991336 0.672058 Cl\n0.008664 0.469060 0.672058 Cl\n0.465798 0.723532 0.201111 O\n0.276468 0.742266 0.201111 O\n0.614680 0.410064 0.878560 O\n0.956570 0.871259 0.536348 O\n0.868541 0.922604 0.786525 O\n0.795384 0.385320 0.878560 O\n0.589936 0.204616 0.878560 O\n0.054063 0.131459 0.786525 O\n0.402711 0.603850 0.448540 O\n0.396150 0.798861 0.448540 O\n0.712180 0.250502 0.131361 O\n0.749498 0.461678 0.131361 O\n0.257734 0.534202 0.201111 O\n0.538322 0.287820 0.131361 O\n0.128741 0.085311 0.536348 O\n0.201139 0.597289 0.448540 O\n0.914689 0.043430 0.536348 O\n0.077396 0.945937 0.786525 O\n",
"nsites": 66,
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"elements": [
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],
"chemical_system": "Br-Cl-Hg-O-Sb",
"density": 7.78333876648646,
"density_atomic": 0.03715141656071087,
"volume": 1776.5136866893436,
"volume_molar": 16.20972042925722,
"formula_full": "Hg36 Sb3 Br3 Cl6 O18",
"formula_reduced": "Hg12SbBr(ClO3)2",
"formula_anonymous": "ABC2D6E12",
"energy": -174.80403959,
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"updated_at": "2021-11-28T01:37:07.599000Z",
"spacegroup": 143
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{
"id": "mp-1043879",
"created_at": "2022-09-04T14:48:12.945235Z",
"structure_string": "Zn4 Bi12 O28\n1.0\n5.692502 0.000000 0.000000\n0.000000 10.885295 0.000000\n0.000000 0.000000 11.077356\nZn Bi O\n4 12 28\ndirect\n0.691768 0.750000 0.083410 Zn\n0.191768 0.250000 0.416590 Zn\n0.308232 0.250000 0.916590 Zn\n0.808232 0.750000 0.583410 Zn\n0.329799 0.984883 0.635254 Bi\n0.829799 0.015117 0.864746 Bi\n0.670201 0.484883 0.364746 Bi\n0.170201 0.515117 0.135254 Bi\n0.282404 0.750000 0.855406 Bi\n0.782404 0.250000 0.644594 Bi\n0.717596 0.250000 0.144594 Bi\n0.217596 0.750000 0.355406 Bi\n0.829799 0.484883 0.864746 Bi\n0.329799 0.515117 0.635254 Bi\n0.170201 0.984883 0.135254 Bi\n0.670201 0.015117 0.364746 Bi\n0.957602 0.124060 0.227562 O\n0.457602 0.875940 0.272438 O\n0.042398 0.624060 0.772438 O\n0.542398 0.375940 0.727562 O\n0.042398 0.875940 0.772438 O\n0.542398 0.124060 0.727562 O\n0.957602 0.375940 0.227562 O\n0.457602 0.624060 0.272438 O\n0.480675 0.114104 0.204902 O\n0.980675 0.885896 0.295098 O\n0.519325 0.614104 0.795098 O\n0.019325 0.385896 0.704902 O\n0.519325 0.885896 0.795098 O\n0.019325 0.114104 0.704902 O\n0.480675 0.385896 0.204902 O\n0.980675 0.614104 0.295098 O\n0.152805 0.750000 0.540692 O\n0.652805 0.250000 0.959308 O\n0.847195 0.250000 0.459308 O\n0.347195 0.750000 0.040692 O\n0.142578 0.400886 0.963120 O\n0.642578 0.599114 0.536880 O\n0.857422 0.900886 0.036880 O\n0.357422 0.099114 0.463120 O\n0.857422 0.599114 0.036880 O\n0.357422 0.400886 0.463120 O\n0.142578 0.099114 0.963120 O\n0.642578 0.900886 0.536880 O\n",
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"formula_full": "Zn4 Bi12 O28",
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{
"id": "mp-21717",
"created_at": "2022-09-04T14:45:40.105967Z",
"structure_string": "Fe28 C12\n1.0\n4.517344 0.000000 0.000000\n0.000000 6.857112 0.000000\n0.000000 0.000000 11.762107\nFe C\n28 12\ndirect\n0.942001 0.563747 0.190959 Fe\n0.057999 0.436253 0.809041 Fe\n0.423036 0.750000 0.127903 Fe\n0.697773 0.750000 0.800598 Fe\n0.802227 0.250000 0.300598 Fe\n0.302227 0.250000 0.199402 Fe\n0.942001 0.936253 0.190959 Fe\n0.275428 0.250000 0.412284 Fe\n0.224572 0.750000 0.912284 Fe\n0.442001 0.563747 0.309041 Fe\n0.252419 0.066330 0.016153 Fe\n0.057999 0.063747 0.809041 Fe\n0.442001 0.936253 0.309041 Fe\n0.576964 0.250000 0.872097 Fe\n0.747581 0.566330 0.983847 Fe\n0.247581 0.933670 0.516153 Fe\n0.197773 0.750000 0.699402 Fe\n0.747581 0.933670 0.983847 Fe\n0.247581 0.566330 0.516153 Fe\n0.557999 0.063747 0.690959 Fe\n0.775428 0.250000 0.087716 Fe\n0.923036 0.750000 0.372097 Fe\n0.724572 0.750000 0.587716 Fe\n0.252419 0.433670 0.016153 Fe\n0.752419 0.433670 0.483847 Fe\n0.076964 0.250000 0.627903 Fe\n0.752419 0.066330 0.483847 Fe\n0.557999 0.436253 0.690959 Fe\n0.043555 0.026072 0.352068 C\n0.956445 0.973928 0.647932 C\n0.543555 0.473928 0.147932 C\n0.467380 0.250000 0.561339 C\n0.456445 0.973928 0.852068 C\n0.456445 0.526072 0.852068 C\n0.043555 0.473928 0.352068 C\n0.967380 0.250000 0.938661 C\n0.956445 0.526072 0.647932 C\n0.032620 0.750000 0.061339 C\n0.532620 0.750000 0.438661 C\n0.543555 0.026072 0.147932 C\n",
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"formula_full": "Fe28 C12",
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{
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"created_at": "2022-09-04T14:39:10.183135Z",
"structure_string": "Li1 In2 Pd1\n1.0\n0.000000 3.319797 3.319797\n3.319797 0.000000 3.319797\n3.319797 3.319797 0.000000\nLi In Pd\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n0.500000 0.500000 0.500000 Pd\n",
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{
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"created_at": "2022-09-04T14:41:59.345359Z",
"structure_string": "Sc1 Mn3 Bi4 O12\n1.0\n4.592046 2.894781 -1.579944\n4.591969 -2.894727 -1.580072\n0.042346 -0.000219 -9.946624\nSc Mn Bi O\n1 3 4 12\ndirect\n0.775240 0.224784 0.749995 Sc\n0.209810 0.790177 0.250022 Mn\n0.995625 0.493506 0.998628 Mn\n0.506160 0.004492 0.501354 Mn\n0.929396 0.354815 0.372114 Bi\n0.645309 0.070554 0.127856 Bi\n0.084014 0.653496 0.619513 Bi\n0.346592 0.915939 0.880497 Bi\n0.571459 0.712770 0.129929 O\n0.287265 0.428525 0.370076 O\n0.408088 0.275082 0.879213 O\n0.724903 0.591960 0.620743 O\n0.808175 0.900211 0.336084 O\n0.099916 0.191707 0.163983 O\n0.211852 0.102267 0.664735 O\n0.897725 0.788143 0.835274 O\n0.912784 0.256860 0.920899 O\n0.743131 0.087258 0.579091 O\n0.067640 0.725048 0.082931 O\n0.274916 0.932406 0.417065 O\n",
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