#------------------------------------------------------------------------------ #$Date: 2012-09-09 19:47:23 +0300 (Sun, 09 Sep 2012) $ #$Revision: 66227 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/00/16/4001671.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4001671 loop_ _publ_author_name 'Fukuda, Koichiro' 'Asaka, Toru' 'Ishizawa, Nobuo' 'Mino, Hiroki' 'Urushihara, Daisuke' 'Berghout, Abid' 'B\'echade, Emilie' 'Masson, Olivier' 'Julien, Isabelle' 'Thomas, Philippe' _publ_section_title ; Combined Effect of Germanium Doping and Grain Alignment on Oxide-Ion Conductivity of Apatite-Type Lanthanum Silicate Polycrystal ; _journal_issue 13 _journal_name_full 'Chemistry of Materials' _journal_page_first 2611 _journal_volume 24 _journal_year 2012 _chemical_formula_moiety 'Ge0.77 La9.33 O14 Si5.23, 12(O)' _chemical_formula_sum 'Ge0.77 La9.33 O26 Si5.23' _chemical_formula_weight 1914.7 _space_group_IT_number 176 _symmetry_cell_setting hexagonal _symmetry_Int_Tables_number 176 _symmetry_space_group_name_Hall '-P 6c' _symmetry_space_group_name_H-M 'P 63/m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 1 _cell_length_a 9.7508(2) _cell_length_b 9.7508(2) _cell_length_c 7.2153(1) _cell_measurement_reflns_used 9966 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 45.30 _cell_measurement_theta_min 2.41 _cell_volume 594.108(19) _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 1 _diffrn_measured_fraction_theta_max 1 _diffrn_measurement_device_type 'Bruker APEXII CCD' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0216 _diffrn_reflns_av_sigmaI/netI 0.0097 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 21510 _diffrn_reflns_theta_full 45.3 _diffrn_reflns_theta_max 45.3 _diffrn_reflns_theta_min 2.41 _exptl_absorpt_coefficient_mu 17.691 _exptl_absorpt_correction_T_max 0.838 _exptl_absorpt_correction_T_min 0.809 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_crystal_density_diffrn 5.3476 _exptl_crystal_F_000 836.5 _exptl_crystal_size_max 0.015 _exptl_crystal_size_mid 0.01 _exptl_crystal_size_min 0.01 _refine_diff_density_max 0.49 _refine_diff_density_min -0.65 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_gt 1.38 _refine_ls_goodness_of_fit_ref 1.35 _refine_ls_number_constraints 6 _refine_ls_number_parameters 74 _refine_ls_number_reflns 1759 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0154 _refine_ls_R_factor_gt 0.0121 _refine_ls_shift/su_max 0.0281 _refine_ls_shift/su_mean 0.0045 _refine_ls_structure_factor_coef F _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_gt 0.0183 _refine_ls_wR_factor_ref 0.0189 _reflns_number_gt 1567 _reflns_number_total 1759 _reflns_threshold_expression I>3\s(I) _[local]_cod_data_source_file cm301484q_si_002.cif _[local]_cod_data_source_block global _cod_original_cell_volume 594.11(2) _cod_database_code 4001671 _atom_site_anharm_details ; The atomic anharmonic pdf is approximated by a Gram-Charlier expansion about the harmonic pdf, according to the expression : P(u) = (1 + Cijk*Hijk/3! + Dijkl*Hijkl/4!)*P(0) The coefficients Cijk and Dijkl are refined in the least squares procedure. The reported coefficients Cijk are multiplied by 1000 and Dijkl by 10000. ; loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 -x,-y,z+1/2 5 y,-x+y,z+1/2 6 x-y,x,z+1/2 7 -x,-y,-z 8 y,-x+y,-z 9 x-y,x,-z 10 x,y,-z+1/2 11 -y,x-y,-z+1/2 12 -x+y,-x,-z+1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag La1 La 0.333333 0.666667 0.00011(4) Uani 0.01834(13) 4 0.8717(9) d La2 La 0.24284(2) 0.23055(3) 0.25 Uani 0.01193(10) 6 0.9739(6) d Ge Ge 0.02888(4) 0.40126(4) 0.25 Uani 0.01050(10) 6 0.128(2) d Si Si 0.02888(4) 0.40126(4) 0.25 Uani 0.01050(10) 6 0.872(2) d O1 O 0.12424(15) 0.5959(2) 0.25 Uani 0.0202(4) 6 1 d O2 O 0.4867(2) 0.1630(2) 0.25 Uani 0.0235(5) 6 1 d O3a O 0.0598(7) 0.3038(7) 0.0884(8) Uani 0.0184(17) 12 0.228(3) d O3b O 0.0972(2) 0.3532(2) 0.0652(2) Uani 0.0185(5) 12 0.772(3) d O4 O 0 0 0.25 Uani 0.0310(8) 2 1 d loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 La1 0.0150(2) 0.0150(2) 0.0249(2) 0.00752(8) 0 0 La2 0.00987(12) 0.01292(13) 0.01324(15) 0.00588(8) 0 0 Ge 0.00993(13) 0.00969(13) 0.01264(14) 0.00546(10) 0 0 Si 0.00993(13) 0.00969(13) 0.01264(14) 0.00546(10) 0 0 O1 0.0143(4) 0.0144(4) 0.0288 0.0049(4) 0 0 O2 0.0269(6) 0.0310(7) 0.0221(5) 0.0215(6) 0 0 O3a 0.0159(16) 0.027(3) 0.016(2) 0.013(2) -0.0017(12) -0.005(2) O3b 0.0184(5) 0.0263(7) 0.0129(5) 0.0128(6) -0.0041(4) -0.0059(5) O4 0.0162(5) 0.0162(5) 0.060(2) 0.0081(3) 0 0 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c Ge 0.1547 1.8001 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 16.0816 2.8509 6.3747 0.2516 3.7068 11.4468 3.683 54.762501 2.1313 La -0.2871 2.4523 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 20.577999 2.94817 19.599001 0.244475 11.3727 18.7726 3.28719 133.123993 2.14678 O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.908901 0.2508 Si 0.0817 0.0704 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 6.2915 2.4386 3.0353 32.333698 1.9891 0.6785 1.541 81.693703 1.1407 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle O1 Ge O2 . 2_555 112.98(11) O1 Ge O3a . . 120.76(19) O1 Ge O3a . 10_555 120.76(19) O1 Ge O3b . . 104.53(6) O1 Ge O3b . 10_555 104.53(6) O2 Ge O3a 2_555 . 103.6(2) O2 Ge O3a 2_555 10_555 103.6(2) O2 Ge O3b 2_555 . 113.51(7) O2 Ge O3b 2_555 10_555 113.51(7) O3a Ge O3a . 10_555 91.8(4) O3b Ge O3b . 10_555 106.94(11) O3b Ge O3a . 10_555 101.2(3) O3b Ge O3a 10_555 . 101.2(3) O1 Si O2 . 2_555 112.98(11) O1 Si O3a . . 120.76(19) O1 Si O3a . 10_555 120.76(19) O1 Si O3b . . 104.53(6) O1 Si O3b . 10_555 104.53(6) O2 Si O3a 2_555 . 103.6(2) O2 Si O3a 2_555 10_555 103.6(2) O2 Si O3b 2_555 . 113.51(7) O2 Si O3b 2_555 10_555 113.51(7) O3a Si O3a . 10_555 91.8(4) O3b Si O3b . 10_555 106.94(11) O3b Si O3a . 10_555 101.2(3) O3b Si O3a 10_555 . 101.2(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance La1 O1 . 2.5450(10) La1 O1 2_665 2.5451(16) La1 O1 3_565 2.5450(9) La1 O2 4_664 2.4859(9) La1 O2 5_564 2.4859(15) La1 O2 6_554 2.4859(15) La1 O3a . 3.255(5) La1 O3a 2_665 3.255(7) La1 O3a 3_565 3.255(9) La1 O3b . 2.7977(15) La1 O3b 2_665 2.798(2) La1 O3b 3_565 2.798(3) La2 O1 2_665 2.5172(18) La2 O2 . 2.768(2) La2 O3a . 2.516(8) La2 O3a 5_555 2.500(6) La2 O3a 8_555 2.500(6) La2 O3a 10_555 2.516(8) La2 O3b . 2.631(2) La2 O3b 5_555 2.4748(16) La2 O3b 8_555 2.4748(16) La2 O3b 10_555 2.631(2) La2 O4 . 2.31030(17) Ge O1 . 1.6441(13) Ge O2 2_555 1.6299(17) Ge O3a . 1.625(7) Ge O3a 10_555 1.625(7) Ge O3b . 1.6594(19) Ge O3b 10_555 1.6594(19) Si O1 . 1.6441(13) Si O2 2_555 1.6299(17) Si O3a . 1.625(7) Si O3a 10_555 1.625(7) Si O3b . 1.6594(19) Si O3b 10_555 1.6594(19) loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 0 1 0 29.02 23.15 1.93 o -1 2 0 2105.81 2069.59 21.22 o 0 2 0 20381.40 20497.30 214.10 o -2 3 0 36685.80 37385.80 418.55 o -1 3 0 16969.90 17202.90 177.45 o 0 3 0 61718.70 61648.00 592.14 o -3 4 0 7871.82 8010.27 90.65 o -2 4 0 2350.71 2266.33 28.93 o -1 4 0 10594.60 11144.60 115.73 o 0 4 0 16608.70 17195.20 177.45 o -4 5 0 40080.70 40421.70 451.34 o -3 5 0 9234.76 9491.58 108.01 o -2 5 0 12046.60 12377.10 119.58 o -1 5 0 74473.30 74194.80 763.80 o 0 5 0 7089.52 7634.16 81.01 o -5 6 0 11895.80 12120.50 96.44 o -4 6 0 14196.60 14485.20 163.95 o -3 6 0 1120.27 1176.56 17.36 o -2 6 0 19417.60 19542.50 183.24 o -1 6 0 1306.90 1259.50 11.57 o 0 6 0 3537.70 3394.67 27.00 o -6 7 0 21930.00 21691.20 162.02 o -5 7 0 12828.00 12498.60 94.51 o -4 7 0 3525.79 3516.19 28.93 o -3 7 0 2153.98 2272.12 19.29 o -2 7 0 1749.42 1647.19 13.50 o -1 7 0 18332.70 18018.80 129.23 o 0 7 0 3665.35 3645.42 28.93 o -7 8 0 2535.51 2495.86 21.22 o -6 8 0 4123.99 4119.90 30.86 o -5 8 0 4438.88 4279.99 30.86 o -4 8 0 50111.70 49282.60 329.82 o -3 8 0 3.90 3.86 3.86 < -2 8 0 10463.20 10594.90 77.15 o -1 8 0 28798.30 28175.80 202.52 o 0 8 0 11328.60 11080.90 84.87 o -8 9 0 97.13 121.51 5.79 o -7 9 0 11687.30 11379.90 79.08 o -6 9 0 7390.26 7394.99 52.08 o -5 9 0 7482.20 7360.27 52.08 o -4 9 0 20.84 27.00 3.86 o -3 9 0 127.00 138.87 5.79 o -2 9 0 3126.98 3091.85 27.00 o -1 9 0 4909.11 4901.06 40.50 o 0 9 0 22502.90 22003.70 165.88 o -9 10 0 2949.46 2929.83 25.07 o -8 10 0 1993.70 1951.94 17.36 o -7 10 0 10941.50 10839.80 75.22 o -6 10 0 416.23 403.12 7.72 o -5 10 0 9919.50 9680.60 67.51 o -4 10 0 8108.30 7857.90 57.86 o -3 10 0 5770.54 5680.29 44.36 o -2 10 0 4533.75 4490.23 38.58 o -1 10 0 77.05 79.08 5.79 o 0 10 0 2123.82 2166.03 21.22 o -10 11 0 173.72 160.09 7.72 o -9 11 0 2101.17 2167.96 21.22 o -8 11 0 1004.71 995.26 11.57 o -7 11 0 1393.95 1417.66 13.50 o -6 11 0 5783.60 5794.09 42.43 o -5 11 0 8093.54 7908.04 55.93 o -4 11 0 4555.04 4382.21 36.65 o -3 11 0 1489.29 1440.81 15.43 o -2 11 0 8298.82 8183.86 67.51 o -1 11 0 2777.23 2704.17 25.07 o 0 11 0 2824.67 2789.03 27.00 o -11 12 0 1899.63 1896.00 21.22 o -10 12 0 916.01 904.60 13.50 o -9 12 0 18481.50 18371.70 136.94 o -8 12 0 1960.66 1957.72 17.36 o -7 12 0 5401.40 5421.83 40.50 o -6 12 0 956.05 908.46 11.57 o -5 12 0 256.84 258.46 7.72 o -4 12 0 841.59 821.66 13.50 o -3 12 0 1658.20 1681.91 19.29 o -2 12 0 6058.41 5917.53 50.15 o -1 12 0 71.41 55.94 7.72 o 0 12 0 9007.84 8965.02 73.29 o -12 13 0 995.39 1006.83 15.43 o -11 13 0 820.92 810.09 13.50 o -10 13 0 29.09 28.93 7.72 o -9 13 0 5941.65 5850.02 44.36 o -8 13 0 7444.99 7493.35 54.01 o -7 13 0 4556.49 4557.73 34.72 o -6 13 0 1254.57 1261.43 15.43 o -5 13 0 19259.00 19158.70 162.02 o -4 13 0 583.95 538.13 11.57 o -3 13 0 1547.03 1541.10 19.29 o -2 13 0 1610.08 1558.46 19.29 o -1 13 0 5067.32 4858.63 46.29 o 0 13 0 1083.67 1097.48 15.43 o -13 14 0 479.42 430.12 13.50 o -12 14 0 3717.29 3645.42 36.65 o -11 14 0 2266.93 2216.18 23.15 o -10 14 0 1997.28 1975.08 21.22 o -9 14 0 770.83 754.16 11.57 o -8 14 0 5629.93 5674.50 44.36 o -7 14 0 129.11 138.87 7.72 o -6 14 0 98.76 90.65 7.72 o -5 14 0 43.36 44.36 7.72 o -4 14 0 688.72 682.79 13.50 o -3 14 0 3020.18 2931.76 30.86 o -2 14 0 130.79 127.30 9.64 o -1 14 0 6866.75 6663.97 71.37 o 0 14 0 1066.51 1018.40 21.22 o -14 15 0 1505.85 1440.81 25.07 o -13 15 0 219.87 181.31 11.57 o -12 15 0 997.14 999.11 19.29 o -11 15 0 903.02 887.24 17.36 o -10 15 0 2760.93 2748.53 30.86 o -9 15 0 430.16 455.20 11.57 o -8 15 0 334.92 356.83 9.64 o -7 15 0 2645.14 2627.01 27.00 o -6 15 0 440.96 455.20 11.57 o -5 15 0 2171.93 2171.82 28.93 o -4 15 0 1969.83 1886.36 28.93 o -3 15 0 244.10 241.10 13.50 o -2 15 0 1349.97 1323.15 25.07 o -1 15 0 1035.40 1008.76 21.22 o 0 15 0 53.05 50.15 11.57 o -15 16 0 1550.36 1554.61 25.07 o -14 16 0 1335.45 1282.65 23.15 o -13 16 0 814.12 831.31 19.29 o -12 16 0 71.67 63.65 11.57 o -11 16 0 157.49 150.45 11.57 o -10 16 0 721.86 702.08 17.36 o -9 16 0 733.25 692.44 17.36 o -8 16 0 3723.95 3726.43 40.50 o -7 16 0 1180.47 1186.21 21.22 o -6 16 0 1237.39 1251.79 23.15 o -5 16 0 2681.14 2607.73 34.72 o -4 16 0 524.14 557.42 17.36 o -3 16 0 911.58 881.46 21.22 o -2 16 0 18.79 17.36 11.57 < -1 16 0 20.25 17.36 11.57 < 0 16 0 18.11 15.43 13.50 < -16 17 0 521.33 547.78 17.36 o -15 17 0 559.42 557.42 17.36 o -14 17 0 468.92 447.48 15.43 o -13 17 0 6532.12 6476.88 111.87 o -12 17 0 711.48 700.15 19.29 o -11 17 0 1251.46 1230.57 25.07 o -10 17 0 3812.48 3801.65 57.86 o -9 17 0 1703.73 1732.05 30.86 o -8 17 0 35.45 42.43 11.57 o -7 17 0 95.22 108.01 11.57 o -6 17 0 6.57 25.07 11.57 < -5 17 0 1543.24 1539.18 27.00 o -4 17 0 2485.40 2607.73 36.65 o -3 17 0 1705.04 1780.27 28.93 o -2 17 0 140.55 142.73 13.50 o -1 17 0 4461.94 4598.24 71.37 o -15 18 0 143.96 123.44 13.50 o -14 18 0 115.48 127.30 11.57 o -13 18 0 326.55 295.11 15.43 o -12 18 0 33.31 38.58 13.50 < -11 18 0 183.55 181.31 15.43 o -10 18 0 23.70 23.15 13.50 < -9 18 0 2093.28 2040.66 32.79 o -8 18 0 1238.15 1265.29 30.86 o -7 18 0 1021.73 1029.97 21.22 o -6 18 0 3919.65 4002.24 48.22 o -5 18 0 104.01 86.80 13.50 o -4 18 0 374.23 314.39 15.43 o -3 18 0 68.54 42.43 13.50 o -13 19 0 890.73 939.32 23.15 o -12 19 0 615.54 609.50 21.22 o -11 19 0 116.73 121.51 17.36 o -10 19 0 970.87 1033.83 25.07 o -9 19 0 732.97 769.59 23.15 o -8 19 0 19.62 7.72 13.50 < -7 19 0 328.79 324.04 15.43 o -6 19 0 491.35 474.48 17.36 o 0 1 1 56.50 65.58 1.93 o -1 2 1 7628.95 7954.34 55.94 o 0 2 1 86.48 28.93 1.93 o -2 3 1 59609.10 60458.00 424.33 o -1 3 1 33008.20 33269.70 243.03 o 0 3 1 50.09 54.01 1.93 o -3 4 1 1887.38 2002.09 15.43 o -2 4 1 6143.46 6447.95 46.29 o -1 4 1 275.77 281.60 5.79 o 0 4 1 159.73 125.37 3.86 o -4 5 1 2043.22 2086.95 17.36 o -3 5 1 23713.50 24626.80 187.09 o -2 5 1 15355.60 15839.20 115.73 o -1 5 1 229.42 231.46 3.86 o 0 5 1 158.14 154.30 3.86 o -5 6 1 13746.80 13860.30 79.08 o -4 6 1 2359.95 2428.35 17.36 o -3 6 1 28142.00 27869.10 200.59 o -2 6 1 1935.11 2005.94 13.50 o -1 6 1 4985.30 4962.78 27.00 o 0 6 1 1590.58 1589.32 9.64 o -6 7 1 16177.30 16462.20 84.87 o -5 7 1 7684.63 7607.15 38.58 o -4 7 1 11768.90 11563.10 57.86 o -3 7 1 52.94 59.79 1.93 o -2 7 1 14750.70 14541.20 79.08 o -1 7 1 7304.23 7024.66 36.65 o 0 7 1 1756.66 1654.90 11.57 o -7 8 1 3040.92 3016.63 17.36 o -6 8 1 1857.54 1832.35 11.57 o -5 8 1 699.22 692.44 5.79 o -4 8 1 1314.75 1222.85 7.72 o -3 8 1 2663.64 2721.52 15.43 o -2 8 1 8417.44 8282.23 42.43 o -1 8 1 774.16 794.66 7.72 o 0 8 1 166.01 163.95 3.86 o -8 9 1 643.25 663.50 7.72 o -7 9 1 6911.91 6851.07 34.72 o -6 9 1 5578.23 5402.54 27.00 o -5 9 1 803.53 786.95 5.79 o -4 9 1 2220.86 2171.82 11.57 o -3 9 1 3732.87 3749.57 19.29 o -2 9 1 492.90 480.27 5.79 o -1 9 1 6.31 25.07 3.86 o 0 9 1 655.03 632.64 7.72 o -9 10 1 737.83 723.30 7.72 o -8 10 1 8623.72 8415.32 44.36 o -7 10 1 8906.60 8694.99 42.43 o -6 10 1 112.68 119.58 3.86 o -5 10 1 1660.97 1585.47 9.64 o -4 10 1 8990.41 8793.36 44.36 o -3 10 1 9885.41 9696.04 50.15 o -2 10 1 1476.79 1429.23 11.57 o -1 10 1 274.40 266.17 5.79 o 0 10 1 2311.98 2310.69 15.43 o -10 11 1 13844.10 13628.80 79.08 o -9 11 1 106.30 113.80 3.86 o -8 11 1 586.66 615.28 7.72 o -7 11 1 2051.85 2027.16 11.57 o -6 11 1 10351.20 10133.90 50.15 o -5 11 1 3388.14 3367.67 19.29 o -4 11 1 2933.18 2837.25 17.36 o -3 11 1 79.71 79.08 3.86 o -2 11 1 10835.60 10498.40 59.79 o -1 11 1 1815.28 1784.13 13.50 o 0 11 1 1240.60 1267.22 11.57 o -11 12 1 1255.20 1238.28 11.57 o -10 12 1 420.28 432.05 7.72 o -9 12 1 263.11 268.10 5.79 o -8 12 1 102.78 109.94 3.86 o -7 12 1 963.59 952.82 7.72 o -6 12 1 2407.12 2434.13 15.43 o -5 12 1 347.06 331.75 5.79 o -4 12 1 623.70 603.71 7.72 o -3 12 1 4307.17 4231.77 27.00 o -2 12 1 4186.21 4170.05 27.00 o -1 12 1 63.55 73.29 5.79 o 0 12 1 1.64 11.57 5.79 < -12 13 1 421.52 428.19 7.72 o -11 13 1 1728.33 1672.26 13.50 o -10 13 1 160.44 156.23 5.79 o -9 13 1 120.11 117.66 3.86 o -8 13 1 174.46 187.09 3.86 o -7 13 1 899.17 904.60 7.72 o -6 13 1 323.99 329.82 5.79 o -5 13 1 6.69 7.72 3.86 < -4 13 1 129.84 138.87 5.79 o -3 13 1 266.95 271.96 5.79 o -2 13 1 92.07 88.72 5.79 o -1 13 1 0.70 9.64 5.79 < 0 13 1 19.80 17.36 5.79 < -13 14 1 6.17 3.86 7.72 < -12 14 1 5090.69 4962.78 34.72 o -11 14 1 1817.82 1805.35 15.43 o -10 14 1 849.66 842.88 9.64 o -9 14 1 72.96 77.15 3.86 o -8 14 1 2192.79 2218.11 15.43 o -7 14 1 4243.59 4260.70 25.07 o -6 14 1 66.97 75.22 5.79 o -5 14 1 904.89 910.39 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682.62 663.50 13.50 o -3 7 11 4.81 1.93 7.72 < -2 7 11 2097.45 2048.38 21.22 o -1 7 11 864.62 896.89 15.43 o 0 7 11 377.58 379.97 11.57 o -7 8 11 368.95 385.76 11.57 o -6 8 11 193.30 196.74 9.64 o -5 8 11 42.05 48.22 7.72 o -4 8 11 126.49 135.01 7.72 o -3 8 11 395.73 378.04 9.64 o -2 8 11 949.57 933.53 15.43 o -1 8 11 160.54 138.87 9.64 o 0 8 11 3.22 9.64 9.64 < -8 9 11 127.65 111.87 9.64 o -7 9 11 1284.53 1215.14 17.36 o -6 9 11 718.42 713.65 13.50 o -5 9 11 118.49 127.30 7.72 o -4 9 11 355.97 360.68 9.64 o -3 9 11 695.09 669.29 13.50 o -2 9 11 39.73 40.50 9.64 o -1 9 11 6.78 13.50 9.64 < 0 9 11 31.40 25.07 11.57 < -9 10 11 64.30 69.44 11.57 o -8 10 11 1178.77 1190.06 19.29 o -7 10 11 1092.69 1093.62 17.36 o -6 10 11 24.99 17.36 7.72 < -5 10 11 223.14 239.17 11.57 o -4 10 11 1232.98 1199.71 17.36 o -3 10 11 1882.20 1853.57 23.15 o -2 10 11 140.99 167.80 9.64 o -1 10 11 65.66 55.94 9.64 o 0 10 11 536.86 578.64 19.29 o -10 11 11 2106.84 2160.25 40.50 o -9 11 11 39.87 27.00 11.57 < -8 11 11 156.20 150.45 11.57 o -7 11 11 282.80 273.89 11.57 o -6 11 11 1918.57 1894.07 27.00 o -5 11 11 515.63 532.35 15.43 o -4 11 11 462.49 455.20 15.43 o -3 11 11 0.02 3.86 11.57 < -2 11 11 1624.45 1635.62 27.00 o -1 11 11 308.85 268.10 17.36 o -9 12 11 26.74 30.86 11.57 < -8 12 11 38.42 32.79 11.57 < -7 12 11 131.51 113.80 11.57 o -6 12 11 487.62 470.62 15.43 o -5 12 11 71.01 73.29 11.57 o -4 12 11 128.71 125.37 13.50 o -3 12 11 819.48 796.59 46.29 o 0 0 12 11506.90 11474.40 190.95 o 0 1 12 93.37 88.72 7.72 o -1 2 12 1.03 11.57 7.72 < 0 2 12 697.54 667.36 11.57 o -2 3 12 1499.68 1473.60 17.36 o -1 3 12 854.26 823.59 13.50 o 0 3 12 1539.73 1531.46 15.43 o -3 4 12 94.45 96.44 7.72 o -2 4 12 3.42 -1.93 7.72 < -1 4 12 225.38 237.24 7.72 o 0 4 12 1679.79 1643.33 17.36 o -4 5 12 1103.74 1132.20 15.43 o -3 5 12 484.64 501.49 9.64 o -2 5 12 338.40 345.25 9.64 o -1 5 12 3429.71 3400.46 27.00 o 0 5 12 835.35 827.45 11.57 o -5 6 12 727.53 721.37 13.50 o -4 6 12 1025.36 1002.97 15.43 o -3 6 12 19.69 17.36 7.72 < -2 6 12 898.06 858.31 13.50 o -1 6 12 85.28 82.94 7.72 o 0 6 12 16.93 15.43 7.72 < -6 7 12 1372.09 1338.58 19.29 o -5 7 12 191.82 210.24 9.64 o -4 7 12 48.43 46.29 7.72 o -3 7 12 113.97 104.15 7.72 o -2 7 12 42.95 52.08 7.72 o -1 7 12 1099.59 1101.34 17.36 o 0 7 12 164.87 190.95 9.64 o -7 8 12 23.46 25.07 9.64 < -6 8 12 203.21 212.17 9.64 o -5 8 12 643.12 650.00 13.50 o -4 8 12 3449.27 3410.10 32.79 o -3 8 12 1.41 3.86 7.72 < -2 8 12 772.43 771.52 15.43 o -1 8 12 1706.92 1749.41 23.15 o 0 8 12 1167.96 1151.49 17.36 o -8 9 12 3.97 1.93 9.64 < -7 9 12 934.48 902.67 17.36 o -6 9 12 319.48 293.18 9.64 o -5 9 12 821.28 831.31 13.50 o -4 9 12 64.76 77.15 9.64 o -3 9 12 25.54 30.86 9.64 o -2 9 12 137.23 129.23 9.64 o -1 9 12 948.29 894.96 17.36 o 0 9 12 1758.51 1778.35 27.00 o -8 10 12 8.02 7.72 9.64 < -7 10 12 849.11 817.81 17.36 o -6 10 12 37.79 44.36 9.64 o -5 10 12 373.85 385.76 11.57 o -4 10 12 697.69 702.08 15.43 o -3 10 12 644.99 651.93 15.43 o -2 10 12 122.41 113.80 9.64 o 0 1 13 0.22 7.72 7.72 < -1 2 13 660.33 667.36 11.57 o 0 2 13 73.03 77.15 7.72 o -2 3 13 1921.69 1938.44 19.29 o -1 3 13 1386.85 1398.37 15.43 o 0 3 13 5.33 30.86 7.72 o -3 4 13 2.02 11.57 7.72 < -2 4 13 186.64 177.45 7.72 o -1 4 13 8.65 23.15 7.72 o 0 4 13 15.75 17.36 7.72 < -4 5 13 105.66 117.66 7.72 o -3 5 13 1123.09 1139.92 15.43 o -2 5 13 447.92 453.27 9.64 o -1 5 13 34.66 44.36 7.72 o 0 5 13 34.18 46.29 7.72 o -5 6 13 652.00 667.36 13.50 o -4 6 13 203.57 206.38 9.64 o -3 6 13 1247.06 1236.36 17.36 o -2 6 13 57.43 55.94 7.72 o -1 6 13 353.72 362.61 11.57 o 0 6 13 55.36 65.58 9.64 o -6 7 13 1245.57 1215.14 17.36 o -5 7 13 490.16 499.56 13.50 o -4 7 13 640.45 663.50 13.50 o -3 7 13 3.04 13.50 7.72 < -2 7 13 1144.96 1130.27 19.29 o -1 7 13 441.12 432.05 13.50 o 0 7 13 46.58 44.36 9.64 o -6 8 13 200.64 223.74 9.64 o -5 8 13 47.84 48.22 9.64 o -4 8 13 7.15 17.36 7.72 < -3 8 13 190.82 196.74 9.64 o -2 8 13 562.42 568.99 13.50 o 0 0 14 1383.70 1473.60 40.50 o 0 1 14 474.99 528.49 11.57 o -1 2 14 791.11 875.67 13.50 o 0 2 14 4.90 7.72 7.72 < -2 3 14 120.72 121.51 7.72 o -1 3 14 82.64 86.80 7.72 o 0 3 14 11.94 27.00 7.72 o -3 4 14 111.43 133.09 7.72 o -2 4 14 973.77 1097.48 15.43 o -1 4 14 392.64 447.48 11.57 o 0 4 14 1971.60 2050.31 21.22 o loop_ _atom_site_anharm_gc_c_label _atom_site_anharm_gc_c_111 _atom_site_anharm_gc_c_112 _atom_site_anharm_gc_c_113 _atom_site_anharm_gc_c_122 _atom_site_anharm_gc_c_123 _atom_site_anharm_gc_c_133 _atom_site_anharm_gc_c_222 _atom_site_anharm_gc_c_223 _atom_site_anharm_gc_c_233 _atom_site_anharm_gc_c_333 La1 -0.00023(2) -0.00037(2) -0.00055(2) -0.00013(2) -0.000275(11) 0.0 0.00023(2) -0.00055(2) 0.0 -0.00111(9) La2 0.00018(3) 0.00003(2) 0.0 0.00000(2) 0.0 0.00017(2) -0.00009(3) 0.0 -0.00004(2) 0.0 loop_ _atom_site_anharm_gc_d_label _atom_site_anharm_gc_d_1111 _atom_site_anharm_gc_d_1112 _atom_site_anharm_gc_d_1113 _atom_site_anharm_gc_d_1122 _atom_site_anharm_gc_d_1123 _atom_site_anharm_gc_d_1133 _atom_site_anharm_gc_d_1222 _atom_site_anharm_gc_d_1223 _atom_site_anharm_gc_d_1233 _atom_site_anharm_gc_d_1333 _atom_site_anharm_gc_d_2222 _atom_site_anharm_gc_d_2223 _atom_site_anharm_gc_d_2233 _atom_site_anharm_gc_d_2333 _atom_site_anharm_gc_d_3333 La1 0.00034(3) 0.00017(2) -0.000008(10) 0.00017(2) -0.000003(10) 0.00009(2) 0.00017(2) 0.000005(10) 0.000047(9) 0.0 0.00034(3) 0.000008(10) 0.00009(2) 0.0 0.00160(11) La2 0.00005(2) 0.000019(14) 0.0 0.000027(13) 0.0 0.000148(12) 0.000031(14) 0.0 0.000066(8) 0.0 0.00008(3) 0.0 0.000175(12) 0.0 0.00035(5)