# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/698d9506-b9d0-45e6-a921-0e2252e4ffdc/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 Ca(NdS2)2 / I-42d (122) / materials id 35876](https://mdr.nims.go.jp/datasets/689f1dc1-fccc-43ac-95e9-b3327b7d179c) ## 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: "I-42d" number: 122 Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.214557995000000, 4.214557995000000, 4.239087575000000 ] # a - [ 4.214557995000000, -4.214557995000000, 4.239087575000000 ] # b - [ 4.214557995000000, 4.214557995000000, -4.239087575000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Nd # 3 coordinates: [ 0.375000000000000, 0.997046210000000, 0.122046210000000 ] mass: 144.242000 - symbol: Nd # 4 coordinates: [ 0.002953790000000, 0.125000000000000, 0.377953790000000 ] mass: 144.242000 - symbol: Nd # 5 coordinates: [ 0.875000000000000, 0.252953790000000, 0.877953790000000 ] mass: 144.242000 - symbol: Nd # 6 coordinates: [ 0.747046210000000, 0.625000000000000, 0.622046210000000 ] mass: 144.242000 - symbol: S # 7 coordinates: [ 0.625020940000000, 0.877000140000000, 0.898476400000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.627000140000000, 0.875020940000000, 0.398476400000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.122999860000000, 0.021476260000000, 0.748020800000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.476544540000000, 0.228523740000000, 0.601523600000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.771476260000000, 0.372999860000000, 0.248020800000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.124979060000000, 0.523455460000000, 0.751979200000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.273455460000000, 0.374979060000000, 0.251979200000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.978523740000000, 0.726544540000000, 0.101523600000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.118636402819271, 0.117949910482800 ] # a* - [ 0.118636402819271, 0.000000000000000, 0.117949910482800 ] # b* - [ 0.118636402819271, 0.118636402819271, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.429115990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.429115990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.478175150000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Nd # 5 coordinates: [ 0.872046210000000, 0.250000000000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 6 coordinates: [ 0.750000000000000, 0.627953790000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 6 - symbol: Nd # 7 coordinates: [ 0.627953790000000, 0.250000000000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 7 - symbol: Nd # 8 coordinates: [ 0.250000000000000, 0.372046210000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 8 - symbol: Nd # 9 coordinates: [ 0.372046210000000, 0.750000000000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 10 coordinates: [ 0.250000000000000, 0.127953790000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 6 - symbol: Nd # 11 coordinates: [ 0.127953790000000, 0.750000000000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 7 - symbol: Nd # 12 coordinates: [ 0.750000000000000, 0.872046210000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 8 - symbol: S # 13 coordinates: [ 0.575227800000000, 0.323248600000000, 0.301772340000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.823248600000000, 0.575227800000000, 0.051772340000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.823248600000000, 0.924772200000000, 0.198227660000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.176751400000000, 0.424772200000000, 0.051772340000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.924772200000000, 0.323248600000000, 0.448227660000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.575227800000000, 0.176751400000000, 0.948227660000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.176751400000000, 0.075227800000000, 0.198227660000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.924772200000000, 0.176751400000000, 0.801772340000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.075227800000000, 0.823248600000000, 0.801772340000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 22 coordinates: [ 0.323248600000000, 0.075227800000000, 0.551772340000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 23 coordinates: [ 0.323248600000000, 0.424772200000000, 0.698227660000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 24 coordinates: [ 0.676751400000000, 0.924772200000000, 0.551772340000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 25 coordinates: [ 0.424772200000000, 0.823248600000000, 0.948227660000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 26 coordinates: [ 0.075227800000000, 0.676751400000000, 0.448227660000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 27 coordinates: [ 0.676751400000000, 0.575227800000000, 0.698227660000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 28 coordinates: [ 0.424772200000000, 0.676751400000000, 0.301772340000000 ] mass: 32.065000 reduced_to: 20supercell: lattice: - [ 16.858231979999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.858231979999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.478175150000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Nd # 17 coordinates: [ 0.436023105000000, 0.125000000000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 18 coordinates: [ 0.936023105000000, 0.125000000000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 19 coordinates: [ 0.436023105000000, 0.625000000000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 20 coordinates: [ 0.936023105000000, 0.625000000000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 21 coordinates: [ 0.375000000000000, 0.313976895000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 21 - symbol: Nd # 22 coordinates: [ 0.875000000000000, 0.313976895000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 21 - symbol: Nd # 23 coordinates: [ 0.375000000000000, 0.813976895000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 21 - symbol: Nd # 24 coordinates: [ 0.875000000000000, 0.813976895000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 21 - symbol: Nd # 25 coordinates: [ 0.313976895000000, 0.125000000000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 25 - symbol: Nd # 26 coordinates: [ 0.813976895000000, 0.125000000000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 25 - symbol: Nd # 27 coordinates: [ 0.313976895000000, 0.625000000000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 25 - symbol: Nd # 28 coordinates: [ 0.813976895000000, 0.625000000000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 25 - symbol: Nd # 29 coordinates: [ 0.125000000000000, 0.186023105000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 29 - symbol: Nd # 30 coordinates: [ 0.625000000000000, 0.186023105000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 29 - symbol: Nd # 31 coordinates: [ 0.125000000000000, 0.686023105000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 29 - symbol: Nd # 32 coordinates: [ 0.625000000000000, 0.686023105000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 29 - symbol: Nd # 33 coordinates: [ 0.186023105000000, 0.375000000000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 34 coordinates: [ 0.686023105000000, 0.375000000000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 35 coordinates: [ 0.186023105000000, 0.875000000000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 36 coordinates: [ 0.686023105000000, 0.875000000000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 37 coordinates: [ 0.125000000000000, 0.063976895000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 21 - symbol: Nd # 38 coordinates: [ 0.625000000000000, 0.063976895000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 21 - symbol: Nd # 39 coordinates: [ 0.125000000000000, 0.563976895000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 21 - symbol: Nd # 40 coordinates: [ 0.625000000000000, 0.563976895000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 21 - symbol: Nd # 41 coordinates: [ 0.063976895000000, 0.375000000000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 25 - symbol: Nd # 42 coordinates: [ 0.563976895000000, 0.375000000000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 25 - symbol: Nd # 43 coordinates: [ 0.063976895000000, 0.875000000000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 25 - symbol: Nd # 44 coordinates: [ 0.563976895000000, 0.875000000000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 25 - symbol: Nd # 45 coordinates: [ 0.375000000000000, 0.436023105000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 29 - symbol: Nd # 46 coordinates: [ 0.875000000000000, 0.436023105000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 29 - symbol: Nd # 47 coordinates: [ 0.375000000000000, 0.936023105000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 29 - symbol: Nd # 48 coordinates: [ 0.875000000000000, 0.936023105000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 29 - symbol: S # 49 coordinates: [ 0.287613900000000, 0.161624300000000, 0.301772340000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.787613900000000, 0.161624300000000, 0.301772340000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.287613900000000, 0.661624300000000, 0.301772340000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.787613900000000, 0.661624300000000, 0.301772340000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.411624300000000, 0.287613900000000, 0.051772340000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.911624300000000, 0.287613900000000, 0.051772340000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.411624300000000, 0.787613900000000, 0.051772340000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.911624300000000, 0.787613900000000, 0.051772340000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.411624300000000, 0.462386100000000, 0.198227660000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.911624300000000, 0.462386100000000, 0.198227660000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.411624300000000, 0.962386100000000, 0.198227660000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.911624300000000, 0.962386100000000, 0.198227660000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.088375700000000, 0.212386100000000, 0.051772340000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.588375700000000, 0.212386100000000, 0.051772340000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.088375700000000, 0.712386100000000, 0.051772340000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.588375700000000, 0.712386100000000, 0.051772340000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.462386100000000, 0.161624300000000, 0.448227660000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.962386100000000, 0.161624300000000, 0.448227660000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.462386100000000, 0.661624300000000, 0.448227660000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.962386100000000, 0.661624300000000, 0.448227660000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.287613900000000, 0.088375700000000, 0.948227660000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.787613900000000, 0.088375700000000, 0.948227660000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.287613900000000, 0.588375700000000, 0.948227660000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.787613900000000, 0.588375700000000, 0.948227660000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.088375700000000, 0.037613900000000, 0.198227660000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.588375700000000, 0.037613900000000, 0.198227660000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.088375700000000, 0.537613900000000, 0.198227660000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.588375700000000, 0.537613900000000, 0.198227660000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.462386100000000, 0.088375700000000, 0.801772340000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.962386100000000, 0.088375700000000, 0.801772340000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.462386100000000, 0.588375700000000, 0.801772340000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.962386100000000, 0.588375700000000, 0.801772340000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 81 coordinates: [ 0.037613900000000, 0.411624300000000, 0.801772340000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 82 coordinates: [ 0.537613900000000, 0.411624300000000, 0.801772340000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 83 coordinates: [ 0.037613900000000, 0.911624300000000, 0.801772340000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 84 coordinates: [ 0.537613900000000, 0.911624300000000, 0.801772340000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 85 coordinates: [ 0.161624300000000, 0.037613900000000, 0.551772340000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 86 coordinates: [ 0.661624300000000, 0.037613900000000, 0.551772340000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 87 coordinates: [ 0.161624300000000, 0.537613900000000, 0.551772340000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 88 coordinates: [ 0.661624300000000, 0.537613900000000, 0.551772340000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 89 coordinates: [ 0.161624300000000, 0.212386100000000, 0.698227660000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 90 coordinates: [ 0.661624300000000, 0.212386100000000, 0.698227660000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 91 coordinates: [ 0.161624300000000, 0.712386100000000, 0.698227660000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 92 coordinates: [ 0.661624300000000, 0.712386100000000, 0.698227660000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 93 coordinates: [ 0.338375700000000, 0.462386100000000, 0.551772340000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 94 coordinates: [ 0.838375700000000, 0.462386100000000, 0.551772340000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 95 coordinates: [ 0.338375700000000, 0.962386100000000, 0.551772340000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 96 coordinates: [ 0.838375700000000, 0.962386100000000, 0.551772340000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 97 coordinates: [ 0.212386100000000, 0.411624300000000, 0.948227660000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 98 coordinates: [ 0.712386100000000, 0.411624300000000, 0.948227660000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 99 coordinates: [ 0.212386100000000, 0.911624300000000, 0.948227660000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 100 coordinates: [ 0.712386100000000, 0.911624300000000, 0.948227660000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 101 coordinates: [ 0.037613900000000, 0.338375700000000, 0.448227660000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 102 coordinates: [ 0.537613900000000, 0.338375700000000, 0.448227660000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 103 coordinates: [ 0.037613900000000, 0.838375700000000, 0.448227660000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 104 coordinates: [ 0.537613900000000, 0.838375700000000, 0.448227660000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 105 coordinates: [ 0.338375700000000, 0.287613900000000, 0.698227660000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 106 coordinates: [ 0.838375700000000, 0.287613900000000, 0.698227660000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 107 coordinates: [ 0.338375700000000, 0.787613900000000, 0.698227660000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 108 coordinates: [ 0.838375700000000, 0.787613900000000, 0.698227660000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 109 coordinates: [ 0.212386100000000, 0.338375700000000, 0.301772340000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 110 coordinates: [ 0.712386100000000, 0.338375700000000, 0.301772340000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 111 coordinates: [ 0.212386100000000, 0.838375700000000, 0.301772340000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 112 coordinates: [ 0.712386100000000, 0.838375700000000, 0.301772340000000 ] mass: 32.065000 reduced_to: 77born_effective_charge:- # 1 (Ca) - [ 2.525146370000000, -0.064844130000000, 0.000000000000000 ] - [ 0.064844130000000, 2.525146370000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.897508860000000 ]- # 2 (Ca) - [ 2.525146370000000, 0.064844130000000, -0.000000000000000 ] - [ -0.064844130000000, 2.525146370000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.897508860000000 ]- # 3 (Nd) - [ 3.968564850000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 4.328402680000000, 0.304776040000000 ] - [ 0.000000000000000, 0.159785770000000, 3.907961680000000 ]- # 4 (Nd) - [ 4.328402680000000, -0.000000000000000, -0.304776040000000 ] - [ -0.000000000000000, 3.968564850000000, -0.000000000000000 ] - [ -0.159785770000000, 0.000000000000000, 3.907961680000000 ]- # 5 (Nd) - [ 3.968564850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.328402680000000, -0.304776040000000 ] - [ -0.000000000000000, -0.159785770000000, 3.907961680000000 ]- # 6 (Nd) - [ 4.328402680000000, -0.000000000000000, 0.304776040000000 ] - 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