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{
"id": "mp-1209440",
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"structure_string": "Sc4 Ge19 Rh6\n1.0\n-5.103523 -5.103523 5.103523\n-5.103523 5.103523 -5.103523\n5.103523 -5.103523 -5.103523\nSc Ge Rh\n4 19 6\ndirect\n0.647289 0.647289 0.647289 Sc\n0.352711 0.000000 0.000000 Sc\n0.000000 0.352711 0.000000 Sc\n0.000000 0.000000 0.352711 Sc\n0.700028 0.700028 0.000000 Ge\n0.299972 0.299972 0.000000 Ge\n0.700028 0.000000 0.700028 Ge\n0.299972 0.000000 0.299972 Ge\n0.000000 0.700028 0.700028 Ge\n0.000000 0.299972 0.299972 Ge\n0.000000 0.000000 0.000000 Ge\n0.331874 0.553987 0.333661 Ge\n0.668126 0.001787 0.222114 Ge\n0.779674 0.446013 0.777886 Ge\n0.553987 0.333661 0.331874 Ge\n0.220326 0.998213 0.666339 Ge\n0.001787 0.222114 0.668126 Ge\n0.446013 0.777886 0.779674 Ge\n0.998213 0.666339 0.220326 Ge\n0.333661 0.331874 0.553987 Ge\n0.777886 0.779674 0.446013 Ge\n0.666339 0.220326 0.998213 Ge\n0.222114 0.668126 0.001787 Ge\n0.357509 0.857509 0.500000 Rh\n0.642491 0.142491 0.500000 Rh\n0.857509 0.500000 0.357509 Rh\n0.142491 0.500000 0.642491 Rh\n0.500000 0.357509 0.857509 Rh\n0.500000 0.642491 0.142491 Rh\n",
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"spacegroup": 197
},
{
"id": "mp-636934",
"created_at": "2022-09-04T14:48:15.618508Z",
"structure_string": "Bi12 O18\n1.0\n-5.416791 5.416791 5.416791\n5.416791 -5.416791 5.416791\n5.416791 5.416791 -5.416791\nBi O\n12 18\ndirect\n0.085139 0.492249 0.281839 Bi\n0.592890 0.789590 0.507751 Bi\n0.196700 0.407110 0.914861 Bi\n0.803300 0.718161 0.210410 Bi\n0.492249 0.281839 0.085139 Bi\n0.914861 0.196700 0.407110 Bi\n0.407110 0.914861 0.196700 Bi\n0.507751 0.592890 0.789590 Bi\n0.210410 0.803300 0.718161 Bi\n0.281839 0.085139 0.492249 Bi\n0.789590 0.507751 0.592890 Bi\n0.718161 0.210410 0.803300 Bi\n0.231066 0.000000 0.231066 O\n0.401631 0.071648 0.831424 O\n0.071648 0.831424 0.401631 O\n0.768934 0.768934 0.000000 O\n0.768934 0.000000 0.768934 O\n0.928352 0.329983 0.759777 O\n0.000000 0.768934 0.768934 O\n0.670016 0.598369 0.429793 O\n0.570207 0.168576 0.240223 O\n0.429793 0.670016 0.598369 O\n0.598369 0.429793 0.670016 O\n0.240223 0.570207 0.168576 O\n0.231066 0.231066 0.000000 O\n0.000000 0.231066 0.231066 O\n0.329983 0.759777 0.928352 O\n0.831424 0.401631 0.071648 O\n0.759777 0.928352 0.329984 O\n0.168576 0.240223 0.570207 O\n",
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"elements": [
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"formula_full": "Bi12 O18",
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"updated_at": "2021-11-28T01:40:06.784000Z",
"spacegroup": 197
},
{
"id": "mp-769405",
"created_at": "2022-09-04T14:48:15.917896Z",
"structure_string": "Ho1 Bi12 O20\n1.0\n-5.174583 5.174583 5.174583\n5.174583 -5.174583 5.174583\n5.174583 5.174583 -5.174583\nHo Bi O\n1 12 20\ndirect\n0.000000 0.000000 0.000000 Ho\n0.830763 0.325110 0.141006 Bi\n0.494347 0.169237 0.310243 Bi\n0.858994 0.184104 0.689757 Bi\n0.310243 0.494347 0.169237 Bi\n0.689757 0.858994 0.184104 Bi\n0.815896 0.674890 0.505653 Bi\n0.169237 0.310243 0.494347 Bi\n0.674890 0.505653 0.815896 Bi\n0.325110 0.141006 0.830763 Bi\n0.505653 0.815896 0.674890 Bi\n0.141006 0.830763 0.325110 Bi\n0.184104 0.689757 0.858994 Bi\n0.354899 0.000000 0.000000 O\n0.735813 0.114241 0.359733 O\n0.885759 0.621572 0.245492 O\n0.623920 0.378428 0.264187 O\n0.241736 0.241736 0.241736 O\n0.758264 0.000000 0.000000 O\n0.754508 0.376080 0.640267 O\n0.000000 0.354899 0.000000 O\n0.378428 0.264187 0.623920 O\n0.621572 0.245492 0.885759 O\n0.640267 0.754508 0.376080 O\n0.359733 0.735813 0.114241 O\n0.645101 0.645101 0.645101 O\n0.264187 0.623920 0.378428 O\n0.000000 0.000000 0.758264 O\n0.000000 0.758264 0.000000 O\n0.114241 0.359733 0.735813 O\n0.376080 0.640267 0.754508 O\n0.245492 0.885759 0.621572 O\n0.000000 0.000000 0.354899 O\n",
"nsites": 33,
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"elements": [
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],
"chemical_system": "Bi-Ho-O",
"density": 8.966516830138778,
"density_atomic": 0.05954261119332776,
"volume": 554.2249380507169,
"volume_molar": 10.114001786799083,
"formula_full": "Ho1 Bi12 O20",
"formula_reduced": "Ho(Bi3O5)4",
"formula_anonymous": "AB12C20",
"energy": -208.04144209,
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"updated_at": "2021-11-28T01:38:42.014000Z",
"spacegroup": 197
},
{
"id": "mp-680604",
"created_at": "2022-09-04T14:48:21.739879Z",
"structure_string": "Yb12 Cd72\n1.0\n-7.908410 7.908410 7.908410\n7.908410 -7.908410 7.908410\n7.908410 7.908410 -7.908410\nYb Cd\n12 72\ndirect\n0.298386 0.113243 0.810516 Yb\n0.302727 0.487870 0.189484 Yb\n0.185143 0.697273 0.886757 Yb\n0.697273 0.886757 0.185143 Yb\n0.814857 0.701614 0.512130 Yb\n0.886757 0.185143 0.697273 Yb\n0.487870 0.189484 0.302727 Yb\n0.512130 0.814857 0.701614 Yb\n0.189484 0.302727 0.487870 Yb\n0.701614 0.512130 0.814857 Yb\n0.810516 0.298386 0.113243 Yb\n0.113243 0.810516 0.298386 Yb\n0.237944 0.906084 0.145419 Cd\n0.000000 0.000000 0.313718 Cd\n0.539579 0.086841 0.853082 Cd\n0.405175 0.000000 0.405175 Cd\n0.348807 0.749838 0.407872 Cd\n0.133362 0.133362 0.133362 Cd\n0.331860 0.239335 0.093916 Cd\n0.086841 0.853082 0.539579 Cd\n0.906084 0.145419 0.237944 Cd\n0.191258 0.691258 0.500000 Cd\n0.680648 0.459631 0.544364 Cd\n0.350521 0.350521 0.350521 Cd\n0.452738 0.766240 0.913159 Cd\n0.668140 0.762056 0.907475 Cd\n0.313718 0.000000 0.000000 Cd\n0.778983 0.319352 0.863716 Cd\n0.221017 0.084733 0.540369 Cd\n0.313502 0.547262 0.460421 Cd\n0.319352 0.863716 0.778983 Cd\n0.059065 0.401031 0.651193 Cd\n0.145419 0.237944 0.906084 Cd\n0.691258 0.500000 0.191258 Cd\n0.940935 0.592128 0.341966 Cd\n0.239335 0.093916 0.331860 Cd\n0.308742 0.500000 0.808742 Cd\n0.907475 0.668140 0.762056 Cd\n0.093916 0.331860 0.239335 Cd\n0.000000 0.313718 0.000000 Cd\n0.808742 0.308742 0.500000 Cd\n0.760665 0.092525 0.854581 Cd\n0.762056 0.907475 0.668140 Cd\n0.594825 0.594825 0.000000 Cd\n0.766240 0.913159 0.452738 Cd\n0.863716 0.778983 0.319352 Cd\n0.547262 0.460421 0.313502 Cd\n0.455636 0.915267 0.136284 Cd\n0.000000 0.649479 0.000000 Cd\n0.000000 0.000000 0.649479 Cd\n0.686498 0.146918 0.233760 Cd\n0.540369 0.221017 0.084733 Cd\n0.459631 0.544364 0.680648 Cd\n0.460421 0.313502 0.547262 Cd\n0.592128 0.341966 0.940935 Cd\n0.146918 0.233760 0.686498 Cd\n0.500000 0.191258 0.691258 Cd\n0.092525 0.854581 0.760665 Cd\n0.407872 0.348807 0.749838 Cd\n0.250162 0.598969 0.658034 Cd\n0.405175 0.405175 0.000000 Cd\n0.233760 0.686498 0.146918 Cd\n0.854581 0.760665 0.092525 Cd\n0.000000 0.000000 0.866638 Cd\n0.500000 0.808742 0.308742 Cd\n0.915267 0.136284 0.455636 Cd\n0.866638 0.000000 0.000000 Cd\n0.658034 0.250162 0.598969 Cd\n0.401031 0.651193 0.059065 Cd\n0.651193 0.059065 0.401031 Cd\n0.000000 0.405175 0.405175 Cd\n0.594825 0.000000 0.594825 Cd\n0.749838 0.407872 0.348807 Cd\n0.136284 0.455636 0.915267 Cd\n0.084733 0.540369 0.221017 Cd\n0.649479 0.000000 0.000000 Cd\n0.000000 0.866638 0.000000 Cd\n0.913159 0.452738 0.766240 Cd\n0.686282 0.686282 0.686282 Cd\n0.544364 0.680648 0.459631 Cd\n0.000000 0.594825 0.594825 Cd\n0.598969 0.658034 0.250162 Cd\n0.341966 0.940935 0.592128 Cd\n0.853082 0.539579 0.086841 Cd\n",
"nsites": 84,
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"elements": [
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],
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"density": 8.535826990041079,
"density_atomic": 0.042457240607569766,
"volume": 1978.4611246031734,
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"formula_full": "Yb12 Cd72",
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"updated_at": "2021-11-28T01:38:52.334000Z",
"spacegroup": 197
},
{
"id": "mp-772198",
"created_at": "2022-09-04T14:48:23.281642Z",
"structure_string": "Be1 Bi12 O20\n1.0\n-5.057346 5.057346 5.057346\n5.057346 -5.057346 5.057346\n5.057346 5.057346 -5.057346\nBe Bi O\n1 12 20\ndirect\n0.000000 0.000000 0.000000 Be\n0.163049 0.304089 0.487002 Bi\n0.141039 0.836951 0.323953 Bi\n0.182913 0.695911 0.858961 Bi\n0.304089 0.487002 0.163049 Bi\n0.512998 0.817087 0.676047 Bi\n0.323953 0.141039 0.836951 Bi\n0.695911 0.858961 0.182913 Bi\n0.487002 0.163049 0.304089 Bi\n0.676047 0.512998 0.817087 Bi\n0.836951 0.323953 0.141039 Bi\n0.858961 0.182913 0.695911 Bi\n0.817087 0.676047 0.512998 Bi\n0.120745 0.359947 0.739922 O\n0.260078 0.620025 0.380823 O\n0.000000 0.400321 0.000000 O\n0.000000 0.000000 0.400321 O\n0.239202 0.879255 0.619177 O\n0.379975 0.640053 0.760798 O\n0.000000 0.805304 0.000000 O\n0.000000 0.000000 0.805304 O\n0.359947 0.739922 0.120745 O\n0.380823 0.260078 0.620025 O\n0.400321 0.000000 0.000000 O\n0.194696 0.194696 0.194696 O\n0.619177 0.239202 0.879255 O\n0.640053 0.760798 0.379975 O\n0.805304 0.000000 0.000000 O\n0.739922 0.120745 0.359947 O\n0.620025 0.380823 0.260078 O\n0.879255 0.619177 0.239202 O\n0.760798 0.379975 0.640053 O\n0.599679 0.599679 0.599679 O\n",
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"volume": 517.4018681668593,
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"formula_full": "Be1 Bi12 O20",
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{
"id": "mp-1214214",
"created_at": "2022-09-04T14:41:18.825509Z",
"structure_string": "Ca14 Al12 Zn4 O35\n1.0\n0.000000 7.509051 7.509051\n7.509051 0.000000 7.509051\n7.509051 7.509051 0.000000\nCa Al Zn O\n14 12 4 35\ndirect\n0.468808 0.031192 0.031192 Ca\n0.031192 0.468808 0.468808 Ca\n0.031192 0.468808 0.031192 Ca\n0.468808 0.031192 0.468808 Ca\n0.031192 0.031192 0.468808 Ca\n0.468808 0.468808 0.031192 Ca\n0.863683 0.863683 0.863683 Ca\n0.863683 0.863683 0.408950 Ca\n0.863683 0.408950 0.863683 Ca\n0.408950 0.863683 0.863683 Ca\n0.636506 0.636506 0.636506 Ca\n0.636506 0.636506 0.090482 Ca\n0.636506 0.090482 0.636506 Ca\n0.090482 0.636506 0.636506 Ca\n0.750000 0.750000 0.750000 Al\n0.387828 0.387828 0.387828 Al\n0.387828 0.387828 0.836516 Al\n0.387828 0.836516 0.387828 Al\n0.836516 0.387828 0.387828 Al\n0.744061 0.255939 0.255939 Al\n0.255939 0.744061 0.744061 Al\n0.255939 0.744061 0.255939 Al\n0.744061 0.255939 0.744061 Al\n0.255939 0.255939 0.744061 Al\n0.744061 0.744061 0.255939 Al\n0.250000 0.250000 0.250000 Al\n0.077716 0.077716 0.077716 Zn\n0.077716 0.077716 0.766851 Zn\n0.077716 0.766851 0.077716 Zn\n0.766851 0.077716 0.077716 Zn\n0.879633 0.620367 0.620367 O\n0.620367 0.879633 0.879633 O\n0.620367 0.879633 0.620367 O\n0.879633 0.620367 0.879633 O\n0.620367 0.620367 0.879633 O\n0.879633 0.879633 0.620367 O\n0.318334 0.318334 0.318334 O\n0.318334 0.318334 0.044997 O\n0.318334 0.044997 0.318334 O\n0.044997 0.318334 0.318334 O\n0.293655 0.908977 0.095263 O\n0.908977 0.293655 0.702104 O\n0.095263 0.702104 0.293655 O\n0.095263 0.293655 0.908977 O\n0.702104 0.095263 0.908977 O\n0.702104 0.908977 0.293655 O\n0.293655 0.095263 0.702104 O\n0.908977 0.702104 0.095263 O\n0.908977 0.095263 0.293655 O\n0.702104 0.293655 0.095263 O\n0.095263 0.908977 0.702104 O\n0.293655 0.702104 0.908977 O\n0.414319 0.239094 0.782355 O\n0.239094 0.414319 0.564231 O\n0.782355 0.564231 0.414319 O\n0.782355 0.414319 0.239094 O\n0.564231 0.782355 0.239094 O\n0.564231 0.239094 0.414319 O\n0.414319 0.782355 0.564231 O\n0.239094 0.564231 0.782355 O\n0.239094 0.782355 0.414319 O\n0.564231 0.414319 0.782355 O\n0.782355 0.239094 0.564231 O\n0.414319 0.564231 0.239094 O\n0.000000 0.000000 0.000000 O\n",
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"formula_full": "Ca14 Al12 Zn4 O35",
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"spacegroup": 196
},
{
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"created_at": "2022-09-04T14:46:53.935201Z",
"structure_string": "K2 Cu1 Pb1 N6 O12\n1.0\n0.000000 5.262853 5.262853\n5.262853 0.000000 5.262853\n5.262853 5.262853 0.000000\nK Cu Pb N O\n2 1 1 6 12\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.250000 0.250000 0.250000 Cu\n0.750000 0.750000 0.750000 Pb\n0.450248 0.049752 0.450248 N\n0.049752 0.450248 0.450248 N\n0.049752 0.049752 0.450248 N\n0.450248 0.049752 0.049752 N\n0.450248 0.450248 0.049752 N\n0.049752 0.450248 0.049752 N\n0.902253 0.395826 0.629588 O\n0.629588 0.902253 0.395826 O\n0.395826 0.629588 0.902253 O\n0.902253 0.629588 0.072332 O\n0.072332 0.395826 0.902253 O\n0.072332 0.902253 0.629588 O\n0.629588 0.072332 0.902253 O\n0.395826 0.902253 0.072332 O\n0.629588 0.395826 0.072332 O\n0.902253 0.072332 0.395826 O\n0.072332 0.629588 0.395826 O\n0.395826 0.072332 0.629588 O\n",
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"formula_full": "K2 Cu1 Pb1 N6 O12",
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