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"structure_string": "Li1 Fe2 P2 O8\n1.0\n2.397278 1.979262 -4.054612\n-2.397278 4.511628 -0.050636\n4.787206 2.525916 3.993778\nLi Fe P O\n1 2 2 8\ndirect\n0.501618 0.501618 -0.000000 Li\n0.991195 0.991194 -0.000000 Fe\n0.510356 0.510356 0.500000 Fe\n0.485063 0.013401 0.252222 P\n0.013401 0.485063 0.747779 P\n0.561130 0.706672 0.254610 O\n0.136498 0.574697 0.554997 O\n0.626606 0.121375 0.067880 O\n0.185804 0.085589 0.223899 O\n0.085589 0.185804 0.776102 O\n0.121376 0.626606 0.932121 O\n0.574696 0.136498 0.445004 O\n0.706672 0.561129 0.745390 O\n",
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"structure_string": "Ce1 Sc3 B4 O12\n1.0\n6.117905 -0.018740 -1.456156\n-1.839273 5.834911 -1.456156\n-0.013786 -0.018740 6.288797\nCe Sc B O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Ce\n-0.000000 0.451758 0.548242 Sc\n0.548242 -0.000000 0.451758 Sc\n0.451759 0.548241 -0.000001 Sc\n0.500000 0.500000 0.500000 B\n0.500000 0.049816 0.950184 B\n0.950184 0.500000 0.049816 B\n0.049817 0.950183 0.500000 B\n0.500000 0.640249 0.359750 O\n0.359750 0.500000 0.640249 O\n0.640250 0.359750 0.500000 O\n0.627373 0.030729 0.799170 O\n0.030729 0.799170 0.627373 O\n0.969272 0.372627 0.200829 O\n0.200830 0.969271 0.372626 O\n0.372627 0.200830 0.969271 O\n0.500001 0.909741 0.090258 O\n0.090258 0.500000 0.909742 O\n0.909742 0.090258 0.500000 O\n0.799171 0.627373 0.030728 O\n",
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"structure_string": "K6 Sc2 Si4 O14\n1.0\n2.826282 -4.895265 0.000000\n2.826282 4.895265 -0.000000\n-0.000000 0.000000 13.793198\nK Sc Si O\n6 2 4 14\ndirect\n0.333333 0.666666 0.592787 K\n0.000000 0.000000 0.750000 K\n0.666666 0.333333 0.407213 K\n0.333333 0.666666 0.907213 K\n0.666666 0.333333 0.092787 K\n0.000000 0.000000 0.250000 K\n0.000000 0.000000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.333333 0.666666 0.128868 Si\n0.666666 0.333333 0.871132 Si\n0.333333 0.666666 0.371132 Si\n0.666666 0.333333 0.628868 Si\n0.174448 0.348896 0.407920 O\n0.825551 0.174448 0.592080 O\n0.825551 0.174448 0.907920 O\n0.174448 0.825551 0.092080 O\n0.825551 0.651104 0.592080 O\n0.348896 0.174448 0.907920 O\n0.348896 0.174448 0.592080 O\n0.651104 0.825551 0.092080 O\n0.174448 0.348896 0.092080 O\n0.174448 0.825551 0.407920 O\n0.825551 0.651104 0.907920 O\n0.666666 0.333333 0.750000 O\n0.651104 0.825551 0.407920 O\n0.333333 0.666666 0.250000 O\n",
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"id": "jvasp-26334",
"created_at": "2022-09-04T14:37:53.550610Z",
"updated_at": "2022-09-04T14:37:53.550636Z",
"structure_string": "Ba2 Nd1 Bi1 O6\n1.0\n5.404410 0.005444 -3.068074\n-3.590534 5.072237 -0.035251\n0.018088 0.003748 6.252432\nBa Nd Bi O\n2 1 1 6\ndirect\n0.007373 0.751736 0.759108 Ba\n0.992628 0.248264 0.240893 Ba\n0.500000 -0.000000 0.500000 Nd\n0.500000 0.500000 0.000001 Bi\n0.425602 0.261324 0.686926 O\n0.574400 0.738676 0.313075 O\n0.020191 0.299136 0.803330 O\n0.979810 0.700864 0.196671 O\n0.495814 0.216864 0.196676 O\n0.504187 0.783136 0.803325 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Nd",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Nd-O",
"density": 6.994983021707719,
"density_atomic": 0.05819361134316891,
"volume": 171.8401688637228,
"volume_molar": 10.348456851195081,
"formula_full": "Ba2 Nd1 Bi1 O6",
"formula_reduced": "Ba2NdBiO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.721015874,
"spacegroup": 12
}
]
}