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#====================================================================== # CRYSTAL DATA # obtained from # http://staff.aist.go.jp/nomura-k/japanese/itscgallary.htm # Reference: M. Yashima, T. Hirose, S. Katano, Y. Suzuki, M. Kakihana, # and M. Yoshimura, Physical Review B - Condensed Matter and Materials # Physics, 51, 8018 (1995). #---------------------------------------------------------------------- _pd_phase_name 'ZrO2' _cell_length_a 5.1501(2) _cell_length_b 5.2077(2) _cell_length_c 5.3171(2) _cell_angle_alpha 90 _cell_angle_beta 99.224(2) _cell_angle_gamma 90 _symmetry_space_group_name_H-M 'P 21/c ' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' '-x, y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_thermal_displace_type _atom_site_B_iso_or_equiv _atom_site_type_symbol Zr 1 0.2746(3) 0.0407(3) 0.2078(2) Biso 0.313 Zr O1 1 0.0705(3) 0.3327(3) 0.3447(3) Biso 0.328 O O2 1 0.4499(3) 0.7588(3) 0.4793(3) Biso 0.151 O
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7 entries across 7 versions & 1 rubygems