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{
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"structure_string": "Ba2 Sb1 I1\n1.0\n-11.388430 0.000006 -6.575114\n-11.494323 -0.017112 6.758526\n-7.619520 10.942508 0.047160\nBa Sb I\n2 1 1\ndirect\n0.765310 0.000000 0.000000 Ba\n0.234690 -0.000000 0.000000 Ba\n0.000000 0.000000 -0.000000 Sb\n0.500000 0.000000 0.000000 I\n",
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{
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"structure_string": "Ba2 Sb1 I1\n1.0\n-11.388430 0.000006 -6.575114\n-11.494323 -0.017112 6.758526\n-7.619520 10.942508 0.047160\nBa Sb I\n2 1 1\ndirect\n0.765310 0.000000 0.000000 Ba\n0.234690 -0.000000 0.000000 Ba\n0.000000 0.000000 -0.000000 Sb\n0.500000 0.000000 0.000000 I\n",
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{
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"updated_at": "2022-09-04T14:35:57.192760Z",
"structure_string": "Rb8 Zr6 Te32\n1.0\n11.074563 0.013943 -1.335587\n-4.800679 9.979960 -1.335587\n-0.006386 -0.010172 15.112276\nRb Zr Te\n8 6 32\ndirect\n0.747764 0.448985 0.429039 Rb\n0.551015 0.252236 0.070961 Rb\n0.252236 0.551015 0.570961 Rb\n0.448985 0.747764 0.929039 Rb\n0.245446 0.969844 0.368135 Rb\n0.030156 0.754554 0.131865 Rb\n0.754554 0.030156 0.631865 Rb\n0.969844 0.245446 0.868135 Rb\n0.106683 0.893317 0.750000 Zr\n0.893317 0.106683 0.250000 Zr\n0.432329 0.210162 0.728504 Zr\n0.567671 0.789837 0.271496 Zr\n0.210162 0.432329 0.228503 Zr\n0.789837 0.567671 0.771496 Zr\n0.402103 0.882077 0.159584 Te\n0.623618 0.081441 0.285506 Te\n0.081441 0.623618 0.785506 Te\n0.376382 0.918559 0.714494 Te\n0.117923 0.597897 0.340416 Te\n0.882076 0.402103 0.659584 Te\n0.168172 0.526719 0.055268 Te\n0.455849 0.575271 0.378602 Te\n0.424729 0.544151 0.121398 Te\n0.544150 0.424729 0.621398 Te\n0.575270 0.455849 0.878602 Te\n0.473281 0.831827 0.444732 Te\n0.918558 0.376382 0.214494 Te\n0.597897 0.117923 0.840416 Te\n0.637350 0.734078 0.741440 Te\n0.847619 0.911706 0.376125 Te\n0.362649 0.265922 0.258559 Te\n0.734078 0.637350 0.241440 Te\n0.911705 0.847619 0.876126 Te\n0.152381 0.088294 0.623874 Te\n0.088294 0.152381 0.123874 Te\n0.526718 0.168172 0.555268 Te\n0.198165 0.904818 0.946507 Te\n0.095181 0.801834 0.553493 Te\n0.801834 0.095182 0.053493 Te\n0.904818 0.198166 0.446506 Te\n0.249277 0.156411 0.875177 Te\n0.843589 0.750722 0.624822 Te\n0.750722 0.843589 0.124822 Te\n0.156410 0.249277 0.375177 Te\n0.265922 0.362650 0.758559 Te\n0.831827 0.473281 0.944732 Te\n",
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"structure_string": "Cl1\n1.0\n11.868676 0.000000 0.000000\n0.000000 11.868676 0.000000\n-0.000000 0.000000 11.868676\nCl\n1\ndirect\n0.000000 0.000000 0.000000 Cl\n",
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"updated_at": "2022-09-04T14:38:01.625384Z",
"structure_string": "Ba2 Zn1 Ag1\n1.0\n-11.745480 -0.000000 -6.781255\n-11.612828 0.084802 6.551497\n-7.826078 10.795348 -0.007346\nBa Zn Ag\n2 1 1\ndirect\n0.741768 0.000000 -0.000000 Ba\n0.258231 0.000000 -0.000000 Ba\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 -0.000000 Ag\n",
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{
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"created_at": "2022-09-04T14:35:49.639675Z",
"updated_at": "2022-09-04T14:35:49.639721Z",
"structure_string": "Nd3 Al9 Br36\n1.0\n5.133204 -8.890972 -0.000000\n5.133204 8.890972 0.000000\n-0.000000 -0.000000 18.398225\nNd Al Br\n3 9 36\ndirect\n0.274776 0.274776 0.500000 Nd\n-0.000000 0.725223 0.166667 Nd\n0.725223 -0.000000 0.833333 Nd\n0.688442 0.317263 0.108749 Al\n0.628821 0.311557 0.775415 Al\n0.893323 0.893323 0.000000 Al\n-0.000000 0.106677 0.666667 Al\n0.682736 0.371178 0.442082 Al\n0.371178 0.682736 0.557918 Al\n0.311557 0.628821 0.224585 Al\n0.106677 -0.000000 0.333333 Al\n0.317263 0.688442 0.891251 Al\n0.029967 0.249243 0.770134 Br\n0.201398 0.074527 0.636445 Br\n0.873128 0.798601 0.303112 Br\n0.970032 0.219275 0.563201 Br\n0.780723 0.750756 0.896534 Br\n0.249243 0.029967 0.229867 Br\n0.219275 0.970032 0.436800 Br\n0.411886 0.296757 0.814296 Br\n0.296757 0.411886 0.185705 Br\n0.588113 0.884871 0.519039 Br\n0.115128 0.703242 0.852372 Br\n0.703242 0.115128 0.147629 Br\n0.925473 0.126871 0.969778 Br\n0.884871 0.588113 0.480962 Br\n0.718432 0.214475 0.368545 Br\n0.750756 0.780723 0.103466 Br\n0.126871 0.925473 0.030222 Br\n0.922730 0.495193 0.052901 Br\n0.074527 0.201398 0.363555 Br\n0.503958 0.785524 0.298122 Br\n0.281567 0.496041 0.964788 Br\n0.214475 0.718432 0.631455 Br\n0.537259 0.236290 0.544406 Br\n0.763709 0.300968 0.877740 Br\n0.699031 0.462740 0.211072 Br\n0.462740 0.699031 0.788928 Br\n0.236290 0.537259 0.455594 Br\n0.300968 0.763709 0.122261 Br\n0.504806 0.427536 0.386235 Br\n0.572463 0.077269 0.719568 Br\n0.785524 0.503958 0.701878 Br\n0.495193 0.922730 0.947100 Br\n0.427536 0.504806 0.613765 Br\n0.077269 0.572463 0.280432 Br\n0.798601 0.873128 0.696888 Br\n0.496041 0.281567 0.035212 Br\n",
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{
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{
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"created_at": "2022-09-04T14:38:29.932255Z",
"updated_at": "2022-09-04T14:38:29.932279Z",
"structure_string": "K28 Li4 Si32\n1.0\n12.454053 0.000000 -0.000000\n0.000000 12.454053 0.000000\n-0.000000 0.000000 12.454053\nK Li Si\n28 4 32\ndirect\n0.274068 0.811023 0.043875 K\n0.688976 0.956125 0.774068 K\n0.774068 0.688976 0.956125 K\n0.956125 0.774068 0.688976 K\n0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.188977 0.956125 0.725932 K\n0.688976 0.543875 0.274068 K\n0.811023 0.456125 0.774068 K\n0.543875 0.274068 0.688976 K\n0.774068 0.811023 0.456125 K\n0.725932 0.188977 0.956125 K\n0.274068 0.688976 0.543875 K\n0.543875 0.225932 0.188977 K\n0.456125 0.774068 0.811023 K\n0.043875 0.225932 0.311023 K\n0.225932 0.311023 0.043875 K\n0.311023 0.043875 0.225932 K\n0.811023 0.043875 0.274068 K\n0.311023 0.456125 0.725932 K\n0.188977 0.543875 0.225932 K\n0.456125 0.725932 0.311023 K\n0.225932 0.188977 0.543875 K\n0.725932 0.311023 0.456125 K\n0.043875 0.274068 0.811023 K\n0.956125 0.725932 0.188977 K\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.051864 0.700074 0.932802 Si\n0.303178 0.196822 0.803178 Si\n0.196822 0.803178 0.303178 Si\n0.803178 0.303178 0.196822 Si\n0.696822 0.696822 0.696822 Si\n0.696822 0.803178 0.196822 Si\n0.700074 0.567198 0.551864 Si\n0.196822 0.696822 0.803178 Si\n0.303178 0.303178 0.303178 Si\n0.432802 0.051864 0.799926 Si\n0.932802 0.448136 0.200074 Si\n0.567198 0.551864 0.700074 Si\n0.448136 0.200074 0.932802 Si\n0.700074 0.932802 0.051864 Si\n0.803178 0.196822 0.696822 Si\n0.200074 0.932802 0.448136 Si\n0.799926 0.432802 0.051864 Si\n0.551864 0.700074 0.567198 Si\n0.948136 0.299926 0.067198 Si\n0.299926 0.067198 0.948136 Si\n0.067198 0.948136 0.299926 Si\n0.567198 0.948136 0.200074 Si\n0.067198 0.551864 0.799926 Si\n0.432802 0.448136 0.299926 Si\n0.551864 0.799926 0.067198 Si\n0.299926 0.432802 0.448136 Si\n0.799926 0.067198 0.551864 Si\n0.948136 0.200074 0.567198 Si\n0.200074 0.567198 0.948136 Si\n0.051864 0.799926 0.432802 Si\n0.448136 0.299926 0.432802 Si\n0.932802 0.051864 0.700074 Si\n",
"nsites": 64,
"nelements": 3,
"elements": [
"K",
"Li",
"Si"
],
"chemical_system": "K-Li-Si",
"density": 1.7375508262316541,
"density_atomic": 0.03313201468740828,
"volume": 1931.6664140053942,
"volume_molar": 18.176198510163935,
"formula_full": "K28 Li4 Si32",
"formula_reduced": "K7LiSi8",
"formula_anonymous": "AB7C8",
"energy_above_hull": 1.4929690499999997,
"spacegroup": 205
}
]
}