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{
"id": "jvasp-51952",
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"structure_string": "Sb4 Pb4 O14\n1.0\n6.561016 0.000005 3.788008\n2.187009 6.185817 3.788010\n-0.000012 -0.000006 7.576038\nSb Pb O\n4 4 14\ndirect\n0.000000 -0.000000 0.500001 Sb\n0.000001 -0.000000 0.000000 Sb\n0.000000 0.500000 -0.000000 Sb\n0.500000 0.000000 -0.000000 Sb\n0.499999 0.499999 0.500000 Pb\n1.000000 0.500001 0.500000 Pb\n0.500001 0.500000 0.000000 Pb\n0.500000 0.000000 0.500000 Pb\n0.901072 0.348929 0.348929 O\n0.875000 0.875000 0.875002 O\n0.901073 0.901074 0.348928 O\n0.348929 0.901072 0.901072 O\n0.651071 0.651070 0.098929 O\n0.125002 0.125002 0.124999 O\n0.098929 0.098927 0.651072 O\n0.098928 0.651072 0.651071 O\n0.098928 0.651072 0.098930 O\n0.901073 0.348928 0.901071 O\n0.348931 0.348931 0.901069 O\n0.651072 0.098928 0.651072 O\n0.348930 0.901072 0.348929 O\n0.651072 0.098929 0.098929 O\n",
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{
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"structure_string": "Rb8 Cd2 Br12\n1.0\n9.239878 0.078945 0.056649\n0.056784 9.240041 0.056649\n0.078756 0.078945 9.239716\nRb Cd Br\n8 2 12\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.749999 0.750001 Rb\n0.871212 0.628788 0.250000 Rb\n0.250000 0.871211 0.628789 Rb\n0.628789 0.249999 0.871212 Rb\n0.128789 0.371211 0.750000 Rb\n0.750000 0.128788 0.371212 Rb\n0.371211 0.750000 0.128789 Rb\n0.000000 0.000000 0.000000 Cd\n0.500000 0.499999 0.500000 Cd\n0.706833 0.930847 0.059804 Br\n0.430847 0.206833 0.559804 Br\n0.440196 0.569152 0.793167 Br\n0.793167 0.440195 0.569153 Br\n0.569153 0.793166 0.440197 Br\n0.069153 0.940196 0.293167 Br\n0.293167 0.069152 0.940197 Br\n0.940196 0.293166 0.069153 Br\n0.559804 0.430847 0.206834 Br\n0.206834 0.559803 0.430847 Br\n0.059804 0.706833 0.930848 Br\n0.930847 0.059803 0.706834 Br\n",
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{
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"structure_string": "Nd6 Os2 O14\n1.0\n6.655169 -0.007197 -0.000000\n-2.429978 6.195686 0.000000\n0.000000 0.000000 7.574363\nNd Os O\n6 2 14\ndirect\n0.530499 0.079229 0.250000 Nd\n0.469501 0.920771 0.750000 Nd\n0.079229 0.530499 0.250000 Nd\n0.920770 0.469501 0.750000 Nd\n0.000000 0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Os\n0.500000 0.500000 0.000000 Os\n0.435141 0.184463 0.535296 O\n0.564858 0.815538 0.035296 O\n0.815537 0.564858 0.035296 O\n0.556559 0.556559 0.750000 O\n0.435141 0.184463 0.964703 O\n0.815537 0.564858 0.464704 O\n0.184463 0.435142 0.964703 O\n0.159519 0.896884 0.250000 O\n0.840480 0.103116 0.750000 O\n0.896883 0.159519 0.250000 O\n0.103117 0.840481 0.750000 O\n0.443441 0.443441 0.250000 O\n0.564858 0.815538 0.464704 O\n0.184463 0.435142 0.535296 O\n",
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{
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"created_at": "2022-09-04T14:37:31.831643Z",
"updated_at": "2022-09-04T14:37:31.831659Z",
"structure_string": "Nd6 Ru2 O14\n1.0\n6.627213 -0.022074 -0.000000\n-2.481628 6.145076 0.000000\n0.000000 0.000000 7.546433\nNd Ru O\n6 2 14\ndirect\n0.000000 0.000000 0.000000 Nd\n0.533769 0.090953 0.250000 Nd\n0.466231 0.909048 0.750000 Nd\n0.090952 0.533769 0.250000 Nd\n0.909047 0.466232 0.750000 Nd\n0.000000 0.000000 0.500000 Nd\n0.500000 0.500001 0.000000 Ru\n0.500000 0.500001 0.500000 Ru\n0.438666 0.187386 0.539888 O\n0.561334 0.812615 0.039888 O\n0.812614 0.561335 0.039888 O\n0.571311 0.571312 0.750000 O\n0.438666 0.187386 0.960112 O\n0.812614 0.561335 0.460112 O\n0.187386 0.438667 0.960112 O\n0.161078 0.899478 0.250000 O\n0.838922 0.100524 0.750000 O\n0.899477 0.161079 0.250000 O\n0.100523 0.838923 0.750000 O\n0.428689 0.428690 0.250000 O\n0.561334 0.812615 0.460112 O\n0.187386 0.438667 0.539888 O\n",
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{
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"structure_string": "Na2 V2 P2 C2 O14\n1.0\n0.000000 5.171873 -0.271637\n6.234166 0.000000 0.000000\n0.000000 0.062932 -8.865331\nNa V P C O\n2 2 2 2 14\ndirect\n0.820169 0.547414 0.214213 Na\n0.179830 0.047413 0.785787 Na\n0.233571 0.226668 0.329972 V\n0.766428 0.726669 0.670028 V\n0.297277 0.734860 0.439547 P\n0.702722 0.234859 0.560454 P\n0.365686 0.258866 0.067465 C\n0.634313 0.758867 0.932535 C\n0.476243 0.764049 0.819299 O\n0.759010 0.436546 0.660130 O\n0.774040 0.043424 0.658336 O\n0.125703 0.749215 0.585950 O\n0.414273 0.233244 0.527639 O\n0.585726 0.733244 0.472361 O\n0.523756 0.264048 0.180701 O\n0.225959 0.543424 0.341665 O\n0.240989 0.936546 0.339870 O\n0.880104 0.752932 0.874010 O\n0.119895 0.252931 0.125991 O\n0.569228 0.754938 0.067862 O\n0.874296 0.249215 0.414050 O\n0.430771 0.254938 0.932139 O\n",
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{
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"structure_string": "Li4 Cr4 O14\n1.0\n6.427631 0.022465 -0.054203\n0.732085 6.339803 -0.146052\n2.720132 0.360078 6.726279\nLi Cr O\n4 4 14\ndirect\n0.085222 0.543601 0.338419 Li\n0.758305 0.841941 0.204231 Li\n0.578947 0.594529 0.902176 Li\n0.051998 0.238490 0.649098 Li\n0.211415 0.031376 0.209477 Cr\n0.612425 0.370688 0.308274 Cr\n0.088135 0.700776 0.778394 Cr\n0.523144 0.141975 0.744243 Cr\n0.291460 0.608290 0.859763 O\n0.288344 0.138875 0.959950 O\n0.638943 0.906945 0.694135 O\n0.746124 0.550395 0.354909 O\n0.053198 0.838996 0.242572 O\n0.455833 0.248229 0.543494 O\n0.442882 0.476085 0.198121 O\n0.126379 0.944422 0.693346 O\n0.788164 0.191245 0.169989 O\n0.703434 0.282054 0.774035 O\n0.084217 0.217296 0.367198 O\n0.440864 0.936658 0.239580 O\n0.087611 0.545510 0.602905 O\n0.835502 0.696868 0.960349 O\n",
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{
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"created_at": "2022-09-04T14:38:00.688177Z",
"updated_at": "2022-09-04T14:38:00.688210Z",
"structure_string": "Hg4 Sb4 O14\n1.0\n6.442727 0.000000 3.719710\n2.147575 6.074261 3.719710\n0.000000 0.000000 7.439420\nHg Sb O\n4 4 14\ndirect\n0.500000 -0.000000 0.500000 Hg\n0.500001 0.500000 0.500000 Hg\n0.500001 0.500000 -0.000000 Hg\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 -0.000000 Sb\n-0.000000 -0.000000 0.500000 Sb\n0.500000 -0.000000 -0.000000 Sb\n0.375000 0.375000 0.375000 O\n0.929130 0.320871 0.320871 O\n0.929130 0.320871 0.929129 O\n0.625001 0.625000 0.625000 O\n0.679129 0.070871 0.679129 O\n0.929130 0.929129 0.320871 O\n0.070872 0.679129 0.679129 O\n0.679129 0.070871 0.070871 O\n0.320871 0.320871 0.929129 O\n0.679130 0.679129 0.070871 O\n0.320872 0.929129 0.320871 O\n0.320872 0.929129 0.929129 O\n0.070872 0.679129 0.070871 O\n0.070871 0.070871 0.679129 O\n",
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"updated_at": "2022-09-04T14:37:38.416329Z",
"structure_string": "K4 Zn2 C8 N8\n1.0\n7.650830 0.000000 4.417209\n2.550276 7.213271 4.417209\n-0.000000 -0.000000 8.834417\nK Zn C N\n4 2 8 8\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.125000 0.125000 0.125000 Zn\n0.875000 0.875000 0.875000 Zn\n0.782184 0.782183 0.153451 C\n0.217817 0.846549 0.217817 C\n0.153451 0.782183 0.782183 C\n0.782183 0.153451 0.782183 C\n0.846549 0.217817 0.217817 C\n0.217817 0.217817 0.846550 C\n0.782184 0.782183 0.782183 C\n0.217817 0.217817 0.217817 C\n0.315557 0.728148 0.728148 N\n0.728148 0.315557 0.728148 N\n0.728148 0.728148 0.728148 N\n0.271852 0.684443 0.271852 N\n0.271852 0.271852 0.684443 N\n0.271852 0.271852 0.271852 N\n0.728148 0.728148 0.315557 N\n0.684443 0.271852 0.271852 N\n",
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"created_at": "2022-09-04T14:37:37.493956Z",
"updated_at": "2022-09-04T14:37:37.493980Z",
"structure_string": "Na4 Mg2 Al2 F14\n1.0\n6.162167 -0.000000 3.513332\n2.141845 5.939132 3.404033\n-0.006866 -0.001186 7.172739\nNa Mg Al F\n4 2 2 14\ndirect\n0.500000 0.500000 -0.000000 Na\n-0.000000 0.500000 0.000000 Na\n0.500000 0.499999 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.500000 -0.000000 0.500000 Mg\n-0.000000 -0.000000 0.500000 Mg\n0.500000 -0.000000 -0.000000 Al\n-0.000000 0.499999 0.500000 Al\n0.913006 0.364392 0.809594 F\n0.086993 0.635607 0.190406 F\n0.586993 0.690405 0.135607 F\n0.299078 0.318414 0.456000 F\n0.249999 0.886283 0.613717 F\n0.573493 0.044000 0.181585 F\n0.799078 0.955999 0.818415 F\n0.926508 0.318414 0.456000 F\n0.700922 0.681585 0.544000 F\n0.426507 0.955999 0.818415 F\n0.200922 0.044000 0.181586 F\n0.073492 0.681585 0.544000 F\n0.750000 0.113716 0.386284 F\n0.413006 0.309594 0.864393 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Al",
"F"
],
"chemical_system": "Al-F-Mg-Na",
"density": 2.9112745802675533,
"density_atomic": 0.08375637560041778,
"volume": 262.66657125849014,
"volume_molar": 7.190068477569081,
"formula_full": "Na4 Mg2 Al2 F14",
"formula_reduced": "Na2MgAlF7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 0.0,
"spacegroup": 74
}
]
}