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{
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"structure_string": "In12 Se14\n1.0\n0.000000 -4.124501 0.000000\n-9.392602 0.000000 1.877406\n-0.006542 0.000000 -18.242092\nIn Se\n12 14\ndirect\n0.750000 0.969309 0.274883 In\n0.250000 0.030691 0.725117 In\n0.750000 0.565806 0.122558 In\n0.250000 0.434194 0.877442 In\n0.750000 0.319927 0.187332 In\n0.250000 0.680073 0.812668 In\n0.750000 0.520169 0.602752 In\n0.250000 0.479831 0.397248 In\n0.750000 0.826180 0.468091 In\n0.250000 0.173820 0.531909 In\n0.750000 0.145883 0.953738 In\n0.250000 0.854117 0.046262 In\n0.750000 0.664860 0.994015 Se\n0.250000 0.335140 0.005985 Se\n0.750000 0.618011 0.345004 Se\n0.250000 0.381989 0.654996 Se\n0.750000 0.741667 0.727785 Se\n0.250000 0.258333 0.272215 Se\n0.750000 0.056819 0.091191 Se\n0.250000 0.943181 0.908809 Se\n0.750000 0.253377 0.822789 Se\n0.250000 0.746623 0.177211 Se\n0.750000 0.033670 0.591715 Se\n0.250000 0.966330 0.408285 Se\n0.750000 0.330837 0.467674 Se\n0.250000 0.669163 0.532326 Se\n",
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{
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{
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"structure_string": "Nb4 Sb4 O16\n1.0\n5.078465 0.000000 0.000000\n0.000000 5.691681 0.000000\n0.000000 0.000000 11.994385\nNb Sb O\n4 4 16\ndirect\n0.750000 0.134865 0.250000 Nb\n0.750000 0.365135 0.750000 Nb\n0.250000 0.865135 0.750000 Nb\n0.250000 0.634865 0.250000 Nb\n0.810419 0.750000 0.000000 Sb\n0.689581 0.750000 0.500000 Sb\n0.189581 0.250000 0.000000 Sb\n0.310419 0.250000 0.500000 Sb\n0.508058 0.842681 0.198538 O\n0.508058 0.657319 0.801462 O\n0.991942 0.842681 0.301462 O\n0.991942 0.657319 0.698538 O\n0.491942 0.157319 0.801462 O\n0.491942 0.342681 0.198538 O\n0.008058 0.157319 0.698538 O\n0.008058 0.342681 0.301462 O\n0.084095 0.576567 0.094623 O\n0.084095 0.923433 0.905377 O\n0.415905 0.576567 0.405377 O\n0.415905 0.923433 0.594623 O\n0.915905 0.423433 0.905377 O\n0.915905 0.076567 0.094623 O\n0.584095 0.423433 0.594623 O\n0.584095 0.076567 0.405377 O\n",
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{
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"structure_string": "Mg30 Cd1 Fe1 O32\n1.0\n8.576925 0.000000 0.000000\n0.000000 8.576925 0.000000\n0.000000 0.000000 8.562230\nMg Cd Fe O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.253389 0.000000 0.247914 Mg\n0.253389 0.000000 0.752086 Mg\n0.746611 0.000000 0.247914 Mg\n0.746611 0.000000 0.752086 Mg\n0.249979 0.500000 0.249764 Mg\n0.249979 0.500000 0.750236 Mg\n0.750021 0.500000 0.249764 Mg\n0.750021 0.500000 0.750236 Mg\n0.000000 0.253389 0.247914 Mg\n0.000000 0.253389 0.752086 Mg\n0.500000 0.249979 0.249764 Mg\n0.500000 0.249979 0.750236 Mg\n0.000000 0.746611 0.247914 Mg\n0.000000 0.746611 0.752086 Mg\n0.500000 0.750021 0.249764 Mg\n0.500000 0.750021 0.750236 Mg\n0.249605 0.249605 0.000000 Mg\n0.252175 0.252175 0.500000 Mg\n0.750395 0.249605 0.000000 Mg\n0.747825 0.252175 0.500000 Mg\n0.249605 0.750395 0.000000 Mg\n0.252175 0.747825 0.500000 Mg\n0.750395 0.750395 0.000000 Mg\n0.747825 0.747825 0.500000 Mg\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Fe\n0.000000 0.257589 0.000000 O\n0.000000 0.263400 0.500000 O\n0.500000 0.250819 0.000000 O\n0.500000 0.251712 0.500000 O\n0.000000 0.742411 0.000000 O\n0.000000 0.736600 0.500000 O\n0.500000 0.749181 0.000000 O\n0.500000 0.748288 0.500000 O\n0.249145 0.249145 0.250496 O\n0.249145 0.249145 0.749504 O\n0.750855 0.249145 0.250496 O\n0.750855 0.249145 0.749504 O\n0.249145 0.750855 0.250496 O\n0.249145 0.750855 0.749504 O\n0.750855 0.750855 0.250496 O\n0.750855 0.750855 0.749504 O\n0.000000 0.000000 0.237415 O\n0.000000 0.000000 0.762585 O\n0.500000 0.000000 0.249041 O\n0.500000 0.000000 0.750959 O\n0.000000 0.500000 0.249041 O\n0.000000 0.500000 0.750959 O\n0.500000 0.500000 0.250009 O\n0.500000 0.500000 0.749991 O\n0.257589 0.000000 0.000000 O\n0.263400 0.000000 0.500000 O\n0.742411 0.000000 0.000000 O\n0.736600 0.000000 0.500000 O\n0.250819 0.500000 0.000000 O\n0.251712 0.500000 0.500000 O\n0.749181 0.500000 0.000000 O\n0.748288 0.500000 0.500000 O\n",
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{
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"structure_string": "Sm8 I16\n1.0\n7.400346 0.000000 0.000000\n0.000000 8.247399 0.000000\n0.000000 0.000000 14.130884\nSm I\n8 16\ndirect\n0.674972 0.549754 0.094379 Sm\n0.174972 0.950246 0.094379 Sm\n0.674972 0.049754 0.405621 Sm\n0.825028 0.549754 0.594379 Sm\n0.825028 0.049754 0.905621 Sm\n0.325028 0.450246 0.905621 Sm\n0.325028 0.950246 0.594379 Sm\n0.174972 0.450246 0.405621 Sm\n0.195186 0.615860 0.704822 I\n0.695186 0.884140 0.704822 I\n0.804814 0.384140 0.295178 I\n0.804814 0.884140 0.204822 I\n0.304814 0.615860 0.204822 I\n0.982225 0.706720 0.953836 I\n0.982225 0.206720 0.546164 I\n0.017775 0.793280 0.453836 I\n0.195186 0.115860 0.795178 I\n0.517775 0.206720 0.046164 I\n0.695186 0.384140 0.795178 I\n0.517775 0.706720 0.453836 I\n0.304814 0.115860 0.295178 I\n0.482225 0.793280 0.953836 I\n0.017775 0.293280 0.046164 I\n0.482225 0.293280 0.546164 I\n",
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{
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{
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{
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{
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},
{
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"structure_string": "Sr2 Co1 O3\n1.0\n2.515062 2.480849 0.000000\n-2.515062 2.480849 0.000000\n0.000000 1.055643 10.853887\nSr Co O\n2 1 3\ndirect\n0.455802 0.455802 0.708269 Sr\n0.544198 0.544198 0.291731 Sr\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 O\n0.959704 0.959704 0.689922 O\n0.040296 0.040296 0.310078 O\n",
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],
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"density": 3.459375971314559,
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"formula_full": "Sr2 Co1 O3",
"formula_reduced": "Sr2CoO3",
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{
"id": "mp-4472",
"created_at": "2022-09-04T14:46:14.613415Z",
"structure_string": "B2 Mo4 C2\n1.0\n1.557690 -8.770299 0.000000\n1.557690 8.770299 0.000000\n0.000000 0.000000 3.076998\nB Mo C\n2 4 2\ndirect\n0.527947 0.472053 0.750000 B\n0.472053 0.527947 0.250000 B\n0.314540 0.685461 0.250000 Mo\n0.685461 0.314539 0.750000 Mo\n0.071888 0.928112 0.250000 Mo\n0.928112 0.071888 0.750000 Mo\n0.808778 0.191222 0.750000 C\n0.191222 0.808778 0.250000 C\n",
"nsites": 8,
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"elements": [
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"density": 8.481290426631558,
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"formula_full": "B2 Mo4 C2",
"formula_reduced": "BMo2C",
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"energy": -77.15853903,
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"spacegroup": 63
},
{
"id": "mp-757037",
"created_at": "2022-09-04T14:46:13.052497Z",
"structure_string": "Li2 Fe2 Si6 O16\n1.0\n3.978632 6.590703 -0.024666\n-3.989099 6.585162 -0.108296\n-3.145928 -0.823653 6.323334\nLi Fe Si O\n2 2 6 16\ndirect\n0.268996 0.726529 0.146385 Li\n0.731004 0.273471 0.853615 Li\n0.452820 0.790460 0.632982 Fe\n0.547180 0.209540 0.367018 Fe\n0.226575 0.566520 0.706686 Si\n0.854939 0.849282 0.804138 Si\n0.156093 0.206615 0.758778 Si\n0.843907 0.793385 0.241222 Si\n0.145061 0.150718 0.195862 Si\n0.773425 0.433480 0.293314 Si\n0.106199 0.730066 0.819799 O\n0.318346 0.988847 0.744917 O\n0.072492 0.655240 0.454638 O\n0.286095 0.903569 0.330577 O\n0.082152 0.167470 0.945091 O\n0.457037 0.545082 0.741514 O\n0.270610 0.340549 0.809008 O\n0.738446 0.728034 0.717905 O\n0.261554 0.271966 0.282095 O\n0.729390 0.659451 0.190992 O\n0.542963 0.454918 0.258486 O\n0.917848 0.832530 0.054909 O\n0.713905 0.096431 0.669423 O\n0.927508 0.344760 0.545362 O\n0.681654 0.011153 0.255083 O\n0.893801 0.269934 0.180201 O\n",
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],
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"formula_full": "Li2 Fe2 Si6 O16",
"formula_reduced": "LiFeSi3O8",
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"updated_at": "2021-11-28T01:37:29.616000Z",
"spacegroup": 2
}
]
}