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"structure_string": "Ba5 Hf4 S13\n1.0\n4.950425 0.010255 -0.573759\n-0.076774 4.949841 -0.573759\n0.165430 0.168366 23.074064\nBa Hf S\n5 4 13\ndirect\n0.710948 0.710947 0.421882 Ba\n0.607128 0.607127 0.214292 Ba\n0.289052 0.289052 0.578118 Ba\n0.500000 0.499999 -0.000000 Ba\n0.392872 0.392872 0.785707 Ba\n0.833918 0.833918 0.667855 Hf\n0.055090 0.055090 0.110235 Hf\n0.166081 0.166082 0.332145 Hf\n0.944910 0.944910 0.889765 Hf\n0.163081 0.663077 0.326139 S\n0.445505 0.945518 0.890966 S\n0.663077 0.163080 0.326139 S\n0.336923 0.836920 0.673861 S\n0.220673 0.220673 0.441325 S\n0.836919 0.336922 0.673861 S\n0.109677 0.109677 0.219348 S\n0.554495 0.054481 0.109034 S\n0.945518 0.445504 0.890966 S\n0.000000 0.000000 0.000000 S\n0.890323 0.890323 0.780651 S\n0.779327 0.779326 0.558674 S\n0.054482 0.554496 0.109034 S\n",
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"structure_string": "V4 Zn4 O14\n1.0\n5.415817 -0.107889 1.388965\n-0.957174 5.331653 1.388965\n-0.028389 -0.033260 10.194715\nV Zn O\n4 4 14\ndirect\n0.498010 0.001816 0.705103 V\n-0.001816 0.501990 0.794896 V\n0.501990 -0.001817 0.294897 V\n0.001817 0.498010 0.205104 V\n0.612948 0.756856 0.018699 Zn\n0.243143 0.387053 0.481302 Zn\n0.387053 0.243143 0.981302 Zn\n0.756858 0.612947 0.518698 Zn\n0.437551 0.980653 0.138773 O\n0.019347 0.562449 0.361228 O\n0.198370 0.801630 0.750000 O\n0.801631 0.198370 0.250000 O\n0.296627 0.482662 0.106862 O\n0.517338 0.703373 0.393139 O\n0.283570 0.118713 0.390796 O\n0.482663 0.296626 0.606861 O\n0.881288 0.716429 0.109205 O\n0.980654 0.437550 0.638773 O\n0.118713 0.283570 0.890796 O\n0.716431 0.881286 0.609204 O\n0.703374 0.517337 0.893139 O\n0.562450 0.019347 0.861227 O\n",
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"structure_string": "Lu4 Sn4 O14\n1.0\n6.331065 -0.000000 3.655242\n2.110355 5.968986 3.655242\n0.000000 0.000000 7.310485\nLu Sn O\n4 4 14\ndirect\n0.500001 0.500000 0.499999 Lu\n0.000000 0.500000 0.499999 Lu\n0.500000 0.000000 0.499999 Lu\n0.500001 0.500000 -0.000001 Lu\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.000000 -0.000000 Sn\n0.000000 0.500000 -0.000000 Sn\n0.093035 0.656965 0.093034 O\n0.656965 0.093035 0.656964 O\n0.656965 0.093035 0.093034 O\n0.625001 0.625000 0.624999 O\n0.906966 0.343035 0.343034 O\n0.343036 0.906966 0.343034 O\n0.343035 0.343035 0.906964 O\n0.906966 0.906966 0.343033 O\n0.906966 0.343035 0.906963 O\n0.093035 0.656965 0.656964 O\n0.343036 0.906966 0.906963 O\n0.375000 0.375000 0.374999 O\n0.656966 0.656965 0.093034 O\n0.093035 0.093035 0.656964 O\n",
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"structure_string": "Nb6 Cl16\n1.0\n3.396725 -5.883299 0.000000\n3.396725 5.883299 0.000000\n0.000000 0.000000 12.281528\nNb Cl\n6 16\ndirect\n0.527892 0.055786 0.246310 Nb\n0.944213 0.472106 0.246310 Nb\n0.527892 0.472107 0.246310 Nb\n0.472106 0.944213 0.753691 Nb\n0.472107 0.527892 0.753691 Nb\n0.055786 0.527892 0.753691 Nb\n0.167869 0.832129 0.618668 Cl\n0.832129 0.664258 0.381332 Cl\n0.832129 0.167869 0.381332 Cl\n0.335741 0.167870 0.381332 Cl\n0.835831 0.671663 0.864347 Cl\n0.328336 0.164168 0.864347 Cl\n0.835831 0.164167 0.864347 Cl\n0.671663 0.835831 0.135653 Cl\n0.164167 0.835831 0.135653 Cl\n0.664258 0.832129 0.618668 Cl\n0.666666 0.333332 0.642839 Cl\n0.333332 0.666666 0.357161 Cl\n0.333332 0.666666 0.904666 Cl\n0.666666 0.333332 0.095334 Cl\n0.164168 0.328336 0.135653 Cl\n0.167870 0.335741 0.618668 Cl\n",
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"created_at": "2022-09-04T14:38:36.565339Z",
"updated_at": "2022-09-04T14:38:36.565365Z",
"structure_string": "Nd4 Sn4 O14\n1.0\n6.547991 0.000000 3.780484\n2.182663 6.173505 3.780484\n0.000000 0.000000 7.560968\nNd Sn O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Nd\n-0.000000 0.500000 0.500000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.500000 0.500000 -0.000001 Nd\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 -0.000000 -0.000000 Sn\n-0.000000 0.500000 -0.000000 Sn\n0.084150 0.665850 0.084150 O\n0.665849 0.084151 0.665849 O\n0.665849 0.084151 0.084150 O\n0.624999 0.625001 0.624999 O\n0.915849 0.334151 0.334150 O\n0.334150 0.915850 0.334150 O\n0.334150 0.334151 0.915849 O\n0.915848 0.915850 0.334150 O\n0.915849 0.334151 0.915849 O\n0.084150 0.665850 0.665849 O\n0.334150 0.915850 0.915849 O\n0.375000 0.375000 0.375000 O\n0.665849 0.665850 0.084150 O\n0.084151 0.084151 0.665849 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Nd",
"Sn",
"O"
],
"chemical_system": "Nd-O-Sn",
"density": 6.9312933719227745,
"density_atomic": 0.07197893271623339,
"volume": 305.64498763453247,
"volume_molar": 8.366532446016427,
"formula_full": "Nd4 Sn4 O14",
"formula_reduced": "Nd2Sn2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.059958263636364,
"spacegroup": 227
}
]
}