# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/da839126-5e53-457c-b74e-5e64dac19b9f/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 Cd4SiS6 / Cc (9) / materials id 18179](https://mdr.nims.go.jp/datasets/e7843543-0daf-4041-8fb3-30e33f84c63f) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Cc" number: 9 Hall_symbol: "C -2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.135641065000000, -3.509198710000000, 0.010887555000000 ] # a - [ 6.135641065000000, 3.509198710000000, 0.010887555000000 ] # b - [ -4.308537110000000, 0.000000000000000, 11.504989040000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.517556990000000, 0.979650770000000, 0.437544790000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.979650770000000, 0.517556990000000, 0.937544790000000 ] mass: 28.085500 - symbol: S # 3 coordinates: [ 0.661428160000000, 0.688341900000000, 0.984772750000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.688341900000000, 0.661428160000000, 0.484772750000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.690606990000000, 0.173109250000000, 0.486203840000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.173109250000000, 0.690606990000000, 0.986203840000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.637722340000000, 0.096463400000000, 0.806118310000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.096463400000000, 0.637722340000000, 0.306118310000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.951191180000000, 0.395420740000000, 0.755046310000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.395420740000000, 0.951191180000000, 0.255046310000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.181408190000000, 0.232973430000000, 0.020749130000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.232973430000000, 0.181408190000000, 0.520749130000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.741930080000000, 0.243674640000000, 0.185803460000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.243674640000000, 0.741930080000000, 0.685803460000000 ] mass: 32.065000 - symbol: Cd # 15 coordinates: [ 0.577932830000000, 0.365545430000000, 0.686692920000000 ] mass: 112.411000 - symbol: Cd # 16 coordinates: [ 0.365545430000000, 0.577932830000000, 0.186692920000000 ] mass: 112.411000 - symbol: Cd # 17 coordinates: [ 0.890940330000000, 0.735906490000000, 0.691936430000000 ] mass: 112.411000 - symbol: Cd # 18 coordinates: [ 0.735906490000000, 0.890940330000000, 0.191936430000000 ] mass: 112.411000 - symbol: Cd # 19 coordinates: [ 0.379505420000000, 0.987876880000000, 0.848867650000000 ] mass: 112.411000 - symbol: Cd # 20 coordinates: [ 0.987876880000000, 0.379505420000000, 0.348867650000000 ] mass: 112.411000 - symbol: Cd # 21 coordinates: [ 0.110436910000000, 0.889177710000000, 0.499964400000000 ] mass: 112.411000 - symbol: Cd # 22 coordinates: [ 0.889177710000000, 0.110436910000000, 0.999964400000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.081436960014077, -0.142482669498075, 0.030497566153808 ] # a* - [ 0.081436960014077, 0.142482669498075, 0.030497566153808 ] # b* - [ -0.000154133024917, 0.000000000000000, 0.086861092059091 ] # c*unit_cell: lattice: - [ 12.271282129999999, 0.000000000000000, 0.021775110000000 ] # a - [ 0.000000000000000, 7.018397420000000, 0.000000000000000 ] # b - [ -4.308537110000000, 0.000000000000000, 11.504989040000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.748603880000000, 0.231046890000000, 0.437544790000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.248603880000000, 0.268953110000000, 0.937544790000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.248603880000000, 0.731046890000000, 0.437544790000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.748603880000000, 0.768953110000000, 0.937544790000000 ] mass: 28.085500 reduced_to: 2 - symbol: S # 5 coordinates: [ 0.174885030000000, 0.513456870000000, 0.984772750000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.174885030000000, 0.486543130000000, 0.484772750000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.931858120000000, 0.241251130000000, 0.486203840000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.431858120000000, 0.258748870000000, 0.986203840000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.367092870000000, 0.729370530000000, 0.806118310000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.867092870000000, 0.770629470000000, 0.306118310000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.173305960000000, 0.222114780000000, 0.755046310000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.673305960000000, 0.277885220000000, 0.255046310000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.707190810000000, 0.525782620000000, 0.020749130000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.207190810000000, 0.974217380000000, 0.520749130000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.992802360000000, 0.250872280000000, 0.185803460000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.992802360000000, 0.749127720000000, 0.685803460000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.674885030000000, 0.013456870000000, 0.984772750000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 18 coordinates: [ 0.674885030000000, 0.986543130000000, 0.484772750000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 19 coordinates: [ 0.431858120000000, 0.741251130000000, 0.486203840000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 20 coordinates: [ 0.931858120000000, 0.758748870000000, 0.986203840000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 21 coordinates: [ 0.867092870000000, 0.229370530000000, 0.806118310000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 22 coordinates: [ 0.367092870000000, 0.270629470000000, 0.306118310000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 23 coordinates: [ 0.673305960000000, 0.722114780000000, 0.755046310000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 24 coordinates: [ 0.173305960000000, 0.777885220000000, 0.255046310000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 25 coordinates: [ 0.207190810000000, 0.025782620000000, 0.020749130000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 26 coordinates: [ 0.707190810000000, 0.474217380000000, 0.520749130000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 27 coordinates: [ 0.492802360000000, 0.750872280000000, 0.185803460000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 28 coordinates: [ 0.492802360000000, 0.249127720000000, 0.685803460000000 ] mass: 32.065000 reduced_to: 16 - symbol: Cd # 29 coordinates: [ 0.971739130000000, 0.393806300000000, 0.686692920000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 30 coordinates: [ 0.971739130000000, 0.606193700000000, 0.186692920000000 ] mass: 112.411000 reduced_to: 30 - symbol: Cd # 31 coordinates: [ 0.313423410000000, 0.422483080000000, 0.691936430000000 ] mass: 112.411000 reduced_to: 31 - symbol: Cd # 32 coordinates: [ 0.813423410000000, 0.077516920000000, 0.191936430000000 ] mass: 112.411000 reduced_to: 32 - symbol: Cd # 33 coordinates: [ 0.183691150000000, 0.804185730000000, 0.848867650000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 34 coordinates: [ 0.683691150000000, 0.695814270000000, 0.348867650000000 ] mass: 112.411000 reduced_to: 34 - symbol: Cd # 35 coordinates: [ 0.999807310000000, 0.889370400000000, 0.499964400000000 ] mass: 112.411000 reduced_to: 35 - symbol: Cd # 36 coordinates: [ 0.499807310000000, 0.610629600000000, 0.999964400000000 ] mass: 112.411000 reduced_to: 36 - symbol: Cd # 37 coordinates: [ 0.471739130000000, 0.893806300000000, 0.686692920000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 38 coordinates: [ 0.471739130000000, 0.106193700000000, 0.186692920000000 ] mass: 112.411000 reduced_to: 30 - symbol: Cd # 39 coordinates: [ 0.813423410000000, 0.922483080000000, 0.691936430000000 ] mass: 112.411000 reduced_to: 31 - symbol: Cd # 40 coordinates: [ 0.313423410000000, 0.577516920000000, 0.191936430000000 ] mass: 112.411000 reduced_to: 32 - symbol: Cd # 41 coordinates: [ 0.683691150000000, 0.304185730000000, 0.848867650000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 42 coordinates: [ 0.183691150000000, 0.195814270000000, 0.348867650000000 ] mass: 112.411000 reduced_to: 34 - symbol: Cd # 43 coordinates: [ 0.499807310000000, 0.389370400000000, 0.499964400000000 ] mass: 112.411000 reduced_to: 35 - symbol: Cd # 44 coordinates: [ 0.999807310000000, 0.110629600000000, 0.999964400000000 ] mass: 112.411000 reduced_to: 36supercell: lattice: - [ 12.271282129999999, 0.000000000000000, 0.021775110000000 ] # a - [ 0.000000000000000, 14.036794840000001, 0.000000000000000 ] # b - [ -4.308537110000000, 0.000000000000000, 11.504989040000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.748603880000000, 0.115523445000000, 0.437544790000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.748603880000000, 0.615523445000000, 0.437544790000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.248603880000000, 0.134476555000000, 0.937544790000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.248603880000000, 0.634476555000000, 0.937544790000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 5 coordinates: [ 0.248603880000000, 0.365523445000000, 0.437544790000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.248603880000000, 0.865523445000000, 0.437544790000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.748603880000000, 0.384476555000000, 0.937544790000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 8 coordinates: [ 0.748603880000000, 0.884476555000000, 0.937544790000000 ] mass: 28.085500 reduced_to: 3 - symbol: S # 9 coordinates: [ 0.174885030000000, 0.256728435000000, 0.984772750000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.174885030000000, 0.756728435000000, 0.984772750000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.174885030000000, 0.243271565000000, 0.484772750000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.174885030000000, 0.743271565000000, 0.484772750000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 13 coordinates: [ 0.931858120000000, 0.120625565000000, 0.486203840000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.931858120000000, 0.620625565000000, 0.486203840000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 15 coordinates: [ 0.431858120000000, 0.129374435000000, 0.986203840000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.431858120000000, 0.629374435000000, 0.986203840000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 17 coordinates: [ 0.367092870000000, 0.364685265000000, 0.806118310000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.367092870000000, 0.864685265000000, 0.806118310000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.867092870000000, 0.385314735000000, 0.306118310000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.867092870000000, 0.885314735000000, 0.306118310000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.173305960000000, 0.111057390000000, 0.755046310000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.173305960000000, 0.611057390000000, 0.755046310000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.673305960000000, 0.138942610000000, 0.255046310000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.673305960000000, 0.638942610000000, 0.255046310000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 25 coordinates: [ 0.707190810000000, 0.262891310000000, 0.020749130000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.707190810000000, 0.762891310000000, 0.020749130000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.207190810000000, 0.487108690000000, 0.520749130000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.207190810000000, 0.987108690000000, 0.520749130000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.992802360000000, 0.125436140000000, 0.185803460000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.992802360000000, 0.625436140000000, 0.185803460000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.992802360000000, 0.374563860000000, 0.685803460000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.992802360000000, 0.874563860000000, 0.685803460000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.674885030000000, 0.006728435000000, 0.984772750000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 34 coordinates: [ 0.674885030000000, 0.506728435000000, 0.984772750000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 35 coordinates: [ 0.674885030000000, 0.493271565000000, 0.484772750000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 36 coordinates: [ 0.674885030000000, 0.993271565000000, 0.484772750000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 37 coordinates: [ 0.431858120000000, 0.370625565000000, 0.486203840000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 38 coordinates: [ 0.431858120000000, 0.870625565000000, 0.486203840000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 39 coordinates: [ 0.931858120000000, 0.379374435000000, 0.986203840000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 40 coordinates: [ 0.931858120000000, 0.879374435000000, 0.986203840000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 41 coordinates: [ 0.867092870000000, 0.114685265000000, 0.806118310000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 42 coordinates: [ 0.867092870000000, 0.614685265000000, 0.806118310000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 43 coordinates: [ 0.367092870000000, 0.135314735000000, 0.306118310000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 44 coordinates: [ 0.367092870000000, 0.635314735000000, 0.306118310000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 45 coordinates: [ 0.673305960000000, 0.361057390000000, 0.755046310000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 46 coordinates: [ 0.673305960000000, 0.861057390000000, 0.755046310000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 47 coordinates: [ 0.173305960000000, 0.388942610000000, 0.255046310000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 48 coordinates: [ 0.173305960000000, 0.888942610000000, 0.255046310000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 49 coordinates: [ 0.207190810000000, 0.012891310000000, 0.020749130000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 50 coordinates: [ 0.207190810000000, 0.512891310000000, 0.020749130000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 51 coordinates: [ 0.707190810000000, 0.237108690000000, 0.520749130000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 52 coordinates: [ 0.707190810000000, 0.737108690000000, 0.520749130000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 53 coordinates: [ 0.492802360000000, 0.375436140000000, 0.185803460000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 54 coordinates: [ 0.492802360000000, 0.875436140000000, 0.185803460000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 55 coordinates: [ 0.492802360000000, 0.124563860000000, 0.685803460000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 56 coordinates: [ 0.492802360000000, 0.624563860000000, 0.685803460000000 ] mass: 32.065000 reduced_to: 31 - symbol: Cd # 57 coordinates: [ 0.971739130000000, 0.196903150000000, 0.686692920000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 58 coordinates: [ 0.971739130000000, 0.696903150000000, 0.686692920000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 59 coordinates: [ 0.971739130000000, 0.303096850000000, 0.186692920000000 ] mass: 112.411000 reduced_to: 59 - symbol: Cd # 60 coordinates: [ 0.971739130000000, 0.803096850000000, 0.186692920000000 ] mass: 112.411000 reduced_to: 59 - symbol: Cd # 61 coordinates: [ 0.313423410000000, 0.211241540000000, 0.691936430000000 ] mass: 112.411000 reduced_to: 61 - symbol: Cd # 62 coordinates: [ 0.313423410000000, 0.711241540000000, 0.691936430000000 ] mass: 112.411000 reduced_to: 61 - symbol: Cd # 63 coordinates: [ 0.813423410000000, 0.038758460000000, 0.191936430000000 ] mass: 112.411000 reduced_to: 63 - symbol: Cd # 64 coordinates: [ 0.813423410000000, 0.538758460000000, 0.191936430000000 ] mass: 112.411000 reduced_to: 63 - symbol: Cd # 65 coordinates: [ 0.183691150000000, 0.402092865000000, 0.848867650000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 66 coordinates: [ 0.183691150000000, 0.902092865000000, 0.848867650000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 67 coordinates: [ 0.683691150000000, 0.347907135000000, 0.348867650000000 ] mass: 112.411000 reduced_to: 67 - symbol: Cd # 68 coordinates: [ 0.683691150000000, 0.847907135000000, 0.348867650000000 ] mass: 112.411000 reduced_to: 67 - symbol: Cd # 69 coordinates: [ 0.999807310000000, 0.444685200000000, 0.499964400000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 70 coordinates: [ 0.999807310000000, 0.944685200000000, 0.499964400000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 71 coordinates: [ 0.499807310000000, 0.305314800000000, 0.999964400000000 ] mass: 112.411000 reduced_to: 71 - symbol: Cd # 72 coordinates: [ 0.499807310000000, 0.805314800000000, 0.999964400000000 ] mass: 112.411000 reduced_to: 71 - symbol: Cd # 73 coordinates: [ 0.471739130000000, 0.446903150000000, 0.686692920000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 74 coordinates: [ 0.471739130000000, 0.946903150000000, 0.686692920000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 75 coordinates: [ 0.471739130000000, 0.053096850000000, 0.186692920000000 ] mass: 112.411000 reduced_to: 59 - symbol: Cd # 76 coordinates: [ 0.471739130000000, 0.553096850000000, 0.186692920000000 ] mass: 112.411000 reduced_to: 59 - symbol: Cd # 77 coordinates: [ 0.813423410000000, 0.461241540000000, 0.691936430000000 ] mass: 112.411000 reduced_to: 61 - symbol: Cd # 78 coordinates: [ 0.813423410000000, 0.961241540000000, 0.691936430000000 ] mass: 112.411000 reduced_to: 61 - symbol: Cd # 79 coordinates: [ 0.313423410000000, 0.288758460000000, 0.191936430000000 ] mass: 112.411000 reduced_to: 63 - symbol: Cd # 80 coordinates: [ 0.313423410000000, 0.788758460000000, 0.191936430000000 ] mass: 112.411000 reduced_to: 63 - symbol: Cd # 81 coordinates: [ 0.683691150000000, 0.152092865000000, 0.848867650000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 82 coordinates: [ 0.683691150000000, 0.652092865000000, 0.848867650000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 83 coordinates: [ 0.183691150000000, 0.097907135000000, 0.348867650000000 ] mass: 112.411000 reduced_to: 67 - symbol: Cd # 84 coordinates: [ 0.183691150000000, 0.597907135000000, 0.348867650000000 ] mass: 112.411000 reduced_to: 67 - symbol: Cd # 85 coordinates: [ 0.499807310000000, 0.194685200000000, 0.499964400000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 86 coordinates: [ 0.499807310000000, 0.694685200000000, 0.499964400000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 87 coordinates: [ 0.999807310000000, 0.055314800000000, 0.999964400000000 ] mass: 112.411000 reduced_to: 71 - symbol: Cd # 88 coordinates: [ 0.999807310000000, 0.555314800000000, 0.999964400000000 ] mass: 112.411000 reduced_to: 71displacements:- atom: 1 displacement: [ 0.0099999842561910, 0.0000000000000000, 0.0000177447437741 ] forces: - 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