# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/99521571-6eb6-4435-a301-ee7439aa37b8/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Na3CaPCO7 / P2_1/m (11) / materials id 767552](https://mdr.nims.go.jp/datasets/e0afda9e-a734-4136-81e4-05cfba1f29ed) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.113938440000000, 0.000000000000000, -0.009323150000000 ] # a - [ 0.000000000000000, 6.997814190000000, 0.000000000000000 ] # b - [ -0.048177660000000, 0.000000000000000, 9.150954690000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.740009060000000, 0.750000000000000, 0.416694850000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.258814100000000, 0.997333840000000, 0.248246100000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.258814100000000, 0.502666160000000, 0.248246100000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.741185900000000, 0.497333840000000, 0.751753900000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.741185900000000, 0.002666160000000, 0.751753900000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.259990940000000, 0.250000000000000, 0.583305150000000 ] mass: 22.989769 - symbol: Ca # 7 coordinates: [ 0.731556230000000, 0.250000000000000, 0.132433240000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.268443770000000, 0.750000000000000, 0.867566760000000 ] mass: 40.078000 - symbol: P # 9 coordinates: [ 0.807358120000000, 0.750000000000000, 0.095468710000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.192641880000000, 0.250000000000000, 0.904531290000000 ] mass: 30.973762 - symbol: C # 11 coordinates: [ 0.759786470000000, 0.250000000000000, 0.438245350000000 ] mass: 12.010700 - symbol: C # 12 coordinates: [ 0.240213530000000, 0.750000000000000, 0.561754650000000 ] mass: 12.010700 - symbol: O # 13 coordinates: [ 0.224627660000000, 0.750000000000000, 0.420649930000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.532420420000000, 0.250000000000000, 0.373811150000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.971098750000000, 0.250000000000000, 0.360156700000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.709330330000000, 0.928588860000000, 0.179162580000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.709330330000000, 0.571411140000000, 0.179162580000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.111238970000000, 0.750000000000000, 0.096346900000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.283858440000000, 0.250000000000000, 0.067521060000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.716141560000000, 0.750000000000000, 0.932478940000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.888761030000000, 0.250000000000000, 0.903653100000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.290669670000000, 0.428588860000000, 0.820837420000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.290669670000000, 0.071411140000000, 0.820837420000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.028901250000000, 0.750000000000000, 0.639843300000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.467579580000000, 0.750000000000000, 0.626188850000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.775372340000000, 0.250000000000000, 0.579350070000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.195545881115203, 0.000000000000000, 0.001029503838005 ] # a* - [ 0.000000000000000, 0.142901765158186, 0.000000000000000 ] # b* - [ 0.000199225506330, 0.000000000000000, 0.109279264524334 ] # c*unit_cell: lattice: - [ 5.113938440000000, 0.000000000000000, -0.009323150000000 ] # a - [ 0.000000000000000, 6.997814190000000, 0.000000000000000 ] # b - [ -0.048177660000000, 0.000000000000000, 9.150954690000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.740009060000000, 0.750000000000000, 0.416694850000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.258814100000000, 0.997333840000000, 0.248246100000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.258814100000000, 0.502666160000000, 0.248246100000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.741185900000000, 0.497333840000000, 0.751753900000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.741185900000000, 0.002666160000000, 0.751753900000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.259990940000000, 0.250000000000000, 0.583305150000000 ] mass: 22.989769 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.731556230000000, 0.250000000000000, 0.132433240000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.268443770000000, 0.750000000000000, 0.867566760000000 ] mass: 40.078000 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.807358120000000, 0.750000000000000, 0.095468710000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.192641880000000, 0.250000000000000, 0.904531290000000 ] mass: 30.973762 reduced_to: 10 - symbol: C # 11 coordinates: [ 0.759786470000000, 0.250000000000000, 0.438245350000000 ] mass: 12.010700 reduced_to: 11 - symbol: C # 12 coordinates: [ 0.240213530000000, 0.750000000000000, 0.561754650000000 ] mass: 12.010700 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.224627660000000, 0.750000000000000, 0.420649930000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.532420420000000, 0.250000000000000, 0.373811150000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.971098750000000, 0.250000000000000, 0.360156700000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.709330330000000, 0.928588860000000, 0.179162580000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.709330330000000, 0.571411140000000, 0.179162580000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.111238970000000, 0.750000000000000, 0.096346900000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.283858440000000, 0.250000000000000, 0.067521060000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.716141560000000, 0.750000000000000, 0.932478940000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.888761030000000, 0.250000000000000, 0.903653100000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.290669670000000, 0.428588860000000, 0.820837420000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.290669670000000, 0.071411140000000, 0.820837420000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.028901250000000, 0.750000000000000, 0.639843300000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.467579580000000, 0.750000000000000, 0.626188850000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.775372340000000, 0.250000000000000, 0.579350070000000 ] mass: 15.999400 reduced_to: 26supercell: lattice: - [ 10.227876880000000, 0.000000000000000, -0.018646300000000 ] # a - [ 0.000000000000000, 13.995628379999999, 0.000000000000000 ] # b - [ -0.048177660000000, 0.000000000000000, 9.150954690000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.370004530000000, 0.375000000000000, 0.416694850000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.870004530000000, 0.375000000000000, 0.416694850000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.370004530000000, 0.875000000000000, 0.416694850000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.870004530000000, 0.875000000000000, 0.416694850000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.129407050000000, 0.498666920000000, 0.248246100000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.629407050000000, 0.498666920000000, 0.248246100000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.129407050000000, 0.998666920000000, 0.248246100000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.629407050000000, 0.998666920000000, 0.248246100000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.129407050000000, 0.251333080000000, 0.248246100000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.629407050000000, 0.251333080000000, 0.248246100000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.129407050000000, 0.751333080000000, 0.248246100000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.629407050000000, 0.751333080000000, 0.248246100000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.370592950000000, 0.248666920000000, 0.751753900000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.870592950000000, 0.248666920000000, 0.751753900000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.370592950000000, 0.748666920000000, 0.751753900000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.870592950000000, 0.748666920000000, 0.751753900000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.370592950000000, 0.001333080000000, 0.751753900000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.870592950000000, 0.001333080000000, 0.751753900000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.370592950000000, 0.501333080000000, 0.751753900000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.870592950000000, 0.501333080000000, 0.751753900000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.129995470000000, 0.125000000000000, 0.583305150000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.629995470000000, 0.125000000000000, 0.583305150000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.129995470000000, 0.625000000000000, 0.583305150000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.629995470000000, 0.625000000000000, 0.583305150000000 ] mass: 22.989769 reduced_to: 21 - symbol: Ca # 25 coordinates: [ 0.365778115000000, 0.125000000000000, 0.132433240000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.865778115000000, 0.125000000000000, 0.132433240000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 27 coordinates: [ 0.365778115000000, 0.625000000000000, 0.132433240000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 28 coordinates: [ 0.865778115000000, 0.625000000000000, 0.132433240000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 29 coordinates: [ 0.134221885000000, 0.375000000000000, 0.867566760000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 30 coordinates: [ 0.634221885000000, 0.375000000000000, 0.867566760000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 31 coordinates: [ 0.134221885000000, 0.875000000000000, 0.867566760000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 32 coordinates: [ 0.634221885000000, 0.875000000000000, 0.867566760000000 ] mass: 40.078000 reduced_to: 29 - symbol: P # 33 coordinates: [ 0.403679060000000, 0.375000000000000, 0.095468710000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.903679060000000, 0.375000000000000, 0.095468710000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 35 coordinates: [ 0.403679060000000, 0.875000000000000, 0.095468710000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 36 coordinates: [ 0.903679060000000, 0.875000000000000, 0.095468710000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 37 coordinates: [ 0.096320940000000, 0.125000000000000, 0.904531290000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.596320940000000, 0.125000000000000, 0.904531290000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 39 coordinates: [ 0.096320940000000, 0.625000000000000, 0.904531290000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 40 coordinates: [ 0.596320940000000, 0.625000000000000, 0.904531290000000 ] mass: 30.973762 reduced_to: 37 - symbol: C # 41 coordinates: [ 0.379893235000000, 0.125000000000000, 0.438245350000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 42 coordinates: [ 0.879893235000000, 0.125000000000000, 0.438245350000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 43 coordinates: [ 0.379893235000000, 0.625000000000000, 0.438245350000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 44 coordinates: [ 0.879893235000000, 0.625000000000000, 0.438245350000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 45 coordinates: [ 0.120106765000000, 0.375000000000000, 0.561754650000000 ] mass: 12.010700 reduced_to: 45 - symbol: C # 46 coordinates: [ 0.620106765000000, 0.375000000000000, 0.561754650000000 ] mass: 12.010700 reduced_to: 45 - symbol: C # 47 coordinates: [ 0.120106765000000, 0.875000000000000, 0.561754650000000 ] mass: 12.010700 reduced_to: 45 - symbol: C # 48 coordinates: [ 0.620106765000000, 0.875000000000000, 0.561754650000000 ] mass: 12.010700 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.112313830000000, 0.375000000000000, 0.420649930000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.612313830000000, 0.375000000000000, 0.420649930000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.112313830000000, 0.875000000000000, 0.420649930000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.612313830000000, 0.875000000000000, 0.420649930000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.266210210000000, 0.125000000000000, 0.373811150000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.766210210000000, 0.125000000000000, 0.373811150000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.266210210000000, 0.625000000000000, 0.373811150000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.766210210000000, 0.625000000000000, 0.373811150000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.485549375000000, 0.125000000000000, 0.360156700000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.985549375000000, 0.125000000000000, 0.360156700000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.485549375000000, 0.625000000000000, 0.360156700000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.985549375000000, 0.625000000000000, 0.360156700000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.354665165000000, 0.464294430000000, 0.179162580000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.854665165000000, 0.464294430000000, 0.179162580000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.354665165000000, 0.964294430000000, 0.179162580000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.854665165000000, 0.964294430000000, 0.179162580000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.354665165000000, 0.285705570000000, 0.179162580000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.854665165000000, 0.285705570000000, 0.179162580000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.354665165000000, 0.785705570000000, 0.179162580000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.854665165000000, 0.785705570000000, 0.179162580000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.055619485000000, 0.375000000000000, 0.096346900000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.555619485000000, 0.375000000000000, 0.096346900000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.055619485000000, 0.875000000000000, 0.096346900000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.555619485000000, 0.875000000000000, 0.096346900000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.141929220000000, 0.125000000000000, 0.067521060000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.641929220000000, 0.125000000000000, 0.067521060000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.141929220000000, 0.625000000000000, 0.067521060000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.641929220000000, 0.625000000000000, 0.067521060000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.358070780000000, 0.375000000000000, 0.932478940000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.858070780000000, 0.375000000000000, 0.932478940000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.358070780000000, 0.875000000000000, 0.932478940000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.858070780000000, 0.875000000000000, 0.932478940000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.444380515000000, 0.125000000000000, 0.903653100000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.944380515000000, 0.125000000000000, 0.903653100000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.444380515000000, 0.625000000000000, 0.903653100000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.944380515000000, 0.625000000000000, 0.903653100000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.145334835000000, 0.214294430000000, 0.820837420000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.645334835000000, 0.214294430000000, 0.820837420000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.145334835000000, 0.714294430000000, 0.820837420000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.645334835000000, 0.714294430000000, 0.820837420000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.145334835000000, 0.035705570000000, 0.820837420000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.645334835000000, 0.035705570000000, 0.820837420000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.145334835000000, 0.535705570000000, 0.820837420000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.645334835000000, 0.535705570000000, 0.820837420000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.014450625000000, 0.375000000000000, 0.639843300000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.514450625000000, 0.375000000000000, 0.639843300000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.014450625000000, 0.875000000000000, 0.639843300000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.514450625000000, 0.875000000000000, 0.639843300000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.233789790000000, 0.375000000000000, 0.626188850000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.733789790000000, 0.375000000000000, 0.626188850000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.233789790000000, 0.875000000000000, 0.626188850000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.733789790000000, 0.875000000000000, 0.626188850000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.387686170000000, 0.125000000000000, 0.579350070000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.887686170000000, 0.125000000000000, 0.579350070000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.387686170000000, 0.625000000000000, 0.579350070000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.887686170000000, 0.625000000000000, 0.579350070000000 ] mass: 15.999400 reduced_to: 101born_effective_charge:- # 1 (Na) - [ 1.108722850000000, 0.000000000000000, -0.022716830000000 ] - [ 0.000000000000000, 0.952340770000000, 0.000000000000000 ] - [ 0.001936730000000, 0.000000000000000, 1.156480800000000 ]- # 2 (Na) - [ 1.167117400000000, 0.041155350000000, 0.037033430000000 ] - [ 0.011293660000000, 1.090805110000000, 0.017925360000000 ] - [ -0.013997370000000, -0.036348290000000, 1.130401640000000 ]- # 3 (Na) - [ 1.167117400000000, -0.041155350000000, 0.037033430000000 ] - [ -0.011293660000000, 1.090805110000000, -0.017925360000000 ] - [ -0.013997370000000, 0.036348290000000, 1.130401640000000 ]- # 4 (Na) - [ 1.167117400000000, -0.041155350000000, 0.037033430000000 ] - [ -0.011293660000000, 1.090805110000000, -0.017925360000000 ] - [ -0.013997370000000, 0.036348290000000, 1.130401640000000 ]- # 5 (Na) - [ 1.167117400000000, 0.041155350000000, 0.037033430000000 ] - [ 0.011293660000000, 1.090805110000000, 0.017925360000000 ] - [ -0.013997370000000, -0.036348290000000, 1.130401640000000 ]- # 6 (Na) - [ 1.108722850000000, 0.000000000000000, -0.022716830000000 ] - [ 0.000000000000000, 0.952340770000000, 0.000000000000000 ] - [ 0.001936730000000, 0.000000000000000, 1.156480800000000 ]- # 7 (Ca) - [ 2.141563080000000, 0.000000000000000, -0.126969750000000 ] - [ 0.000000000000000, 2.507886460000000, 0.000000000000000 ] - [ 0.009031700000000, 0.000000000000000, 2.403744620000000 ]- # 8 (Ca) - [ 2.141563080000000, 0.000000000000000, -0.126969750000000 ] - [ 0.000000000000000, 2.507886460000000, 0.000000000000000 ] - [ 0.009031700000000, 0.000000000000000, 2.403744620000000 ]- # 9 (P) - [ 2.956893240000000, 0.000000000000000, 0.060878870000000 ] - [ 0.000000000000000, 3.274572200000000, 0.000000000000000 ] - [ -0.259366480000000, 0.000000000000000, 2.974214070000000 ]- # 10 (P) - [ 2.956893240000000, 0.000000000000000, 0.060878870000000 ] - [ 0.000000000000000, 3.274572200000000, 0.000000000000000 ] - [ -0.259366480000000, 0.000000000000000, 2.974214070000000 ]- # 11 (C) - [ 2.559667350000000, 0.000000000000000, -0.010807750000000 ] - [ 0.000000000000000, 0.155800020000000, 0.000000000000000 ] - [ 0.002465110000000, 0.000000000000000, 3.139686630000000 ]- # 12 (C) - [ 2.559667350000000, 0.000000000000000, -0.010807750000000 ] - 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