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K\n0.693017 0.283634 0.912641 K\n0.417138 0.651730 0.074904 K\n0.926028 0.348803 0.539689 K\n0.271292 0.161800 0.278508 Fe\n0.961515 0.750891 0.094344 Fe\n0.555789 0.841867 0.419209 P\n0.983042 0.947322 0.763059 P\n0.816680 0.110611 0.257129 P\n0.405226 0.001665 0.700541 P\n0.232296 0.347003 0.977325 H\n0.552526 0.573066 0.528512 H\n0.101623 0.651595 0.980568 H\n0.417078 0.168783 0.666887 H\n0.752695 0.543804 0.209709 H\n0.022233 0.539931 0.906544 H\n0.114966 0.429810 0.231664 O\n0.619109 0.578812 0.628952 O\n0.965438 0.950451 0.949333 O\n0.143207 0.073586 0.687143 O\n0.220802 0.391905 0.862231 O\n0.356154 0.856018 0.819321 O\n0.227006 0.376570 0.356456 O\n0.006007 0.101550 0.331657 O\n0.793020 0.080618 0.702203 O\n0.687202 0.743933 0.571768 O\n0.735731 0.929676 0.345193 O\n0.764507 0.609253 0.105154 O\n0.421815 0.958734 0.517194 O\n0.628604 0.975714 0.772180 O\n0.475548 0.694219 0.376410 O\n0.024249 0.447537 0.845124 O\n0.427397 0.960178 0.247030 F\n0.061895 0.749118 0.289177 F\n0.685891 0.219585 0.370766 F\n0.416783 0.272399 0.096085 F\n","nsites":36,"nelements":6,"elements":["K","Fe","P","H","O","F"],"chemical_system":"F-Fe-H-K-O-P","density":2.3378447557184656,"density_atomic":0.06942890590969246,"volume":518.5160205005377,"volume_molar":8.673823504914678,"formula_full":"K4 Fe2 P4 H6 O16 F4","formula_reduced":"K2FeP2H3(O4F)2","formula_anonymous":"AB2C2D2E3F8","energy":-207.81319427,"energy_per_atom":-5.772588729722222,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-190.46119427,"band_gap":2.3137,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":8.0001248,"is_theoretical":true,"updated_at":"2021-11-28T01:37:50.894000Z","spacegroup":1}]}