# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c34ffd93-1094-447c-bd78-2b635824687f/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 CaHClO / P6_3mc (186) / materials id 642725](https://mdr.nims.go.jp/datasets/d6ba2433-697b-405f-8359-606342691c2e)

## 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: "P6_3mc"  number: 186  Hall_symbol: "P 6c -2c"supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.823084329999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.911542170000000,     3.310888149999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.729017089999999 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.500122620000000 ]    mass: 40.078000  - symbol: Ca # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.000122620000000 ]    mass: 40.078000  - symbol: H  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.331324050000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.831324050000000 ]    mass: 1.007940  - symbol: Cl # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.184410130000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.684410130000000 ]    mass: 35.453000  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.432343200000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.932343200000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.261568909728967,     0.151016880865590,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.302033760941154,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.102785306136203 ] # c*unit_cell:  lattice:  - [     3.823084330000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.911542170000000,     3.310888150000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.729017089999999 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.500122620000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.000122620000000 ]    mass: 40.078000    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.331324050000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.831324050000000 ]    mass: 1.007940    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.184410130000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.684410130000000 ]    mass: 35.453000    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.432343200000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.932343200000000 ]    mass: 15.999400    reduced_to: 8supercell:  lattice:  - [    11.469252989999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.734626510000000,     9.932664449999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.458034179999999 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.222222223333333,  0.111111110000000,  0.250061310000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.555555556666667,  0.111111110000000,  0.250061310000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 3    coordinates: [  0.888888890000000,  0.111111110000000,  0.250061310000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 4    coordinates: [  0.222222223333333,  0.444444443333333,  0.250061310000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 5    coordinates: [  0.555555556666667,  0.444444443333333,  0.250061310000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 6    coordinates: [  0.888888890000000,  0.444444443333333,  0.250061310000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 7    coordinates: [  0.222222223333333,  0.777777776666667,  0.250061310000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 8    coordinates: [  0.555555556666667,  0.777777776666667,  0.250061310000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 9    coordinates: [  0.888888890000000,  0.777777776666667,  0.250061310000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 10    coordinates: [  0.222222223333333,  0.111111110000000,  0.750061310000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 11    coordinates: [  0.555555556666667,  0.111111110000000,  0.750061310000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 12    coordinates: [  0.888888890000000,  0.111111110000000,  0.750061310000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 13    coordinates: [  0.222222223333333,  0.444444443333333,  0.750061310000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 14    coordinates: [  0.555555556666667,  0.444444443333333,  0.750061310000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 15    coordinates: [  0.888888890000000,  0.444444443333333,  0.750061310000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 16    coordinates: [  0.222222223333333,  0.777777776666667,  0.750061310000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 17    coordinates: [  0.555555556666667,  0.777777776666667,  0.750061310000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 18    coordinates: [  0.888888890000000,  0.777777776666667,  0.750061310000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 19    coordinates: [  0.111111110000000,  0.222222223333333,  0.000061310000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 20    coordinates: [  0.444444443333333,  0.222222223333333,  0.000061310000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 21    coordinates: [  0.777777776666667,  0.222222223333333,  0.000061310000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 22    coordinates: [  0.111111110000000,  0.555555556666667,  0.000061310000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 23    coordinates: [  0.444444443333333,  0.555555556666667,  0.000061310000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 24    coordinates: [  0.777777776666667,  0.555555556666667,  0.000061310000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 25    coordinates: [  0.111111110000000,  0.888888890000000,  0.000061310000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 26    coordinates: [  0.444444443333333,  0.888888890000000,  0.000061310000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 27    coordinates: [  0.777777776666667,  0.888888890000000,  0.000061310000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 28    coordinates: [  0.111111110000000,  0.222222223333333,  0.500061310000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 29    coordinates: [  0.444444443333333,  0.222222223333333,  0.500061310000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 30    coordinates: [  0.777777776666667,  0.222222223333333,  0.500061310000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 31    coordinates: [  0.111111110000000,  0.555555556666667,  0.500061310000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 32    coordinates: [  0.444444443333333,  0.555555556666667,  0.500061310000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 33    coordinates: [  0.777777776666667,  0.555555556666667,  0.500061310000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 34    coordinates: [  0.111111110000000,  0.888888890000000,  0.500061310000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 35    coordinates: [  0.444444443333333,  0.888888890000000,  0.500061310000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 36    coordinates: [  0.777777776666667,  0.888888890000000,  0.500061310000000 ]    mass: 40.078000    reduced_to: 19  - symbol: H  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.165662025000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.165662025000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.165662025000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.165662025000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.165662025000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.165662025000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.165662025000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.165662025000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.165662025000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.665662025000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 47    coordinates: [  0.333333333333333,  0.000000000000000,  0.665662025000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 48    coordinates: [  0.666666666666667,  0.000000000000000,  0.665662025000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 49    coordinates: [  0.000000000000000,  0.333333333333333,  0.665662025000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 50    coordinates: [  0.333333333333333,  0.333333333333333,  0.665662025000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 51    coordinates: [  0.666666666666667,  0.333333333333333,  0.665662025000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 52    coordinates: [  0.000000000000000,  0.666666666666667,  0.665662025000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 53    coordinates: [  0.333333333333333,  0.666666666666667,  0.665662025000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 54    coordinates: [  0.666666666666667,  0.666666666666667,  0.665662025000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.415662025000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.415662025000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.415662025000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.415662025000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.415662025000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.415662025000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.415662025000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.415662025000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.415662025000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 64    coordinates: [  0.000000000000000,  0.000000000000000,  0.915662025000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 65    coordinates: [  0.333333333333333,  0.000000000000000,  0.915662025000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 66    coordinates: [  0.666666666666667,  0.000000000000000,  0.915662025000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 67    coordinates: [  0.000000000000000,  0.333333333333333,  0.915662025000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 68    coordinates: [  0.333333333333333,  0.333333333333333,  0.915662025000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 69    coordinates: [  0.666666666666667,  0.333333333333333,  0.915662025000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 70    coordinates: [  0.000000000000000,  0.666666666666667,  0.915662025000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 71    coordinates: [  0.333333333333333,  0.666666666666667,  0.915662025000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 72    coordinates: [  0.666666666666667,  0.666666666666667,  0.915662025000000 ]    mass: 1.007940    reduced_to: 55  - symbol: Cl # 73    coordinates: [  0.222222223333333,  0.111111110000000,  0.092205065000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 74    coordinates: [  0.555555556666667,  0.111111110000000,  0.092205065000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 75    coordinates: [  0.888888890000000,  0.111111110000000,  0.092205065000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 76    coordinates: [  0.222222223333333,  0.444444443333333,  0.092205065000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 77    coordinates: [  0.555555556666667,  0.444444443333333,  0.092205065000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 78    coordinates: [  0.888888890000000,  0.444444443333333,  0.092205065000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 79    coordinates: [  0.222222223333333,  0.777777776666667,  0.092205065000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 80    coordinates: [  0.555555556666667,  0.777777776666667,  0.092205065000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 81    coordinates: [  0.888888890000000,  0.777777776666667,  0.092205065000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 82    coordinates: [  0.222222223333333,  0.111111110000000,  0.592205065000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 83    coordinates: [  0.555555556666667,  0.111111110000000,  0.592205065000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 84    coordinates: [  0.888888890000000,  0.111111110000000,  0.592205065000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 85    coordinates: [  0.222222223333333,  0.444444443333333,  0.592205065000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 86    coordinates: [  0.555555556666667,  0.444444443333333,  0.592205065000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 87    coordinates: [  0.888888890000000,  0.444444443333333,  0.592205065000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 88    coordinates: [  0.222222223333333,  0.777777776666667,  0.592205065000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 89    coordinates: [  0.555555556666667,  0.777777776666667,  0.592205065000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 90    coordinates: [  0.888888890000000,  0.777777776666667,  0.592205065000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 91    coordinates: [  0.111111110000000,  0.222222223333333,  0.342205065000000 ]    mass: 35.453000    reduced_to: 91  - symbol: Cl # 92    coordinates: [  0.444444443333333,  0.222222223333333,  0.342205065000000 ]    mass: 35.453000    reduced_to: 91  - symbol: Cl # 93    coordinates: [  0.777777776666667,  0.222222223333333,  0.342205065000000 ]    mass: 35.453000    reduced_to: 91  - 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symbol: Cl # 102    coordinates: [  0.777777776666667,  0.222222223333333,  0.842205065000000 ]    mass: 35.453000    reduced_to: 91  - symbol: Cl # 103    coordinates: [  0.111111110000000,  0.555555556666667,  0.842205065000000 ]    mass: 35.453000    reduced_to: 91  - symbol: Cl # 104    coordinates: [  0.444444443333333,  0.555555556666667,  0.842205065000000 ]    mass: 35.453000    reduced_to: 91  - symbol: Cl # 105    coordinates: [  0.777777776666667,  0.555555556666667,  0.842205065000000 ]    mass: 35.453000    reduced_to: 91  - symbol: Cl # 106    coordinates: [  0.111111110000000,  0.888888890000000,  0.842205065000000 ]    mass: 35.453000    reduced_to: 91  - symbol: Cl # 107    coordinates: [  0.444444443333333,  0.888888890000000,  0.842205065000000 ]    mass: 35.453000    reduced_to: 91  - symbol: Cl # 108    coordinates: [  0.777777776666667,  0.888888890000000,  0.842205065000000 ]    mass: 35.453000    reduced_to: 91  - symbol: O  # 109    coordinates: [  0.000000000000000,  0.000000000000000,  0.216171600000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 110    coordinates: [  0.333333333333333,  0.000000000000000,  0.216171600000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 111    coordinates: [  0.666666666666667,  0.000000000000000,  0.216171600000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 112    coordinates: [  0.000000000000000,  0.333333333333333,  0.216171600000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 113    coordinates: [  0.333333333333333,  0.333333333333333,  0.216171600000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 114    coordinates: [  0.666666666666667,  0.333333333333333,  0.216171600000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 115    coordinates: [  0.000000000000000,  0.666666666666667,  0.216171600000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 116    coordinates: [  0.333333333333333,  0.666666666666667,  0.216171600000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 117    coordinates: [  0.666666666666667,  0.666666666666667,  0.216171600000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 118    coordinates: [  0.000000000000000,  0.000000000000000,  0.716171600000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 119    coordinates: [  0.333333333333333,  0.000000000000000,  0.716171600000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 120    coordinates: [  0.666666666666667,  0.000000000000000,  0.716171600000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 121    coordinates: [  0.000000000000000,  0.333333333333333,  0.716171600000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 122    coordinates: [  0.333333333333333,  0.333333333333333,  0.716171600000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 123    coordinates: [  0.666666666666667,  0.333333333333333,  0.716171600000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 124    coordinates: [  0.000000000000000,  0.666666666666667,  0.716171600000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 125    coordinates: [  0.333333333333333,  0.666666666666667,  0.716171600000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 126    coordinates: [  0.666666666666667,  0.666666666666667,  0.716171600000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 127    coordinates: [  0.000000000000000,  0.000000000000000,  0.466171600000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 128    coordinates: [  0.333333333333333,  0.000000000000000,  0.466171600000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 129    coordinates: [  0.666666666666667,  0.000000000000000,  0.466171600000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 130    coordinates: [  0.000000000000000,  0.333333333333333,  0.466171600000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 131    coordinates: [  0.333333333333333,  0.333333333333333,  0.466171600000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 132    coordinates: [  0.666666666666667,  0.333333333333333,  0.466171600000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 133    coordinates: [  0.000000000000000,  0.666666666666667,  0.466171600000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 134    coordinates: [  0.333333333333333,  0.666666666666667,  0.466171600000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 135    coordinates: [  0.666666666666667,  0.666666666666667,  0.466171600000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 136    coordinates: [  0.000000000000000,  0.000000000000000,  0.966171600000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 137    coordinates: [  0.333333333333333,  0.000000000000000,  0.966171600000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 138    coordinates: [  0.666666666666667,  0.000000000000000,  0.966171600000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 139    coordinates: [  0.000000000000000,  0.333333333333333,  0.966171600000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 140    coordinates: [  0.333333333333333,  0.333333333333333,  0.966171600000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 141    coordinates: [  0.666666666666667,  0.333333333333333,  0.966171600000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 142    coordinates: [  0.000000000000000,  0.666666666666667,  0.966171600000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 143    coordinates: [  0.333333333333333,  0.666666666666667,  0.966171600000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 144    coordinates: [  0.666666666666667,  0.666666666666667,  0.966171600000000 ]    mass: 15.999400    reduced_to: 127born_effective_charge:- # 1 (Ca)  - [  2.392993620000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.392993620000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.255508510000000 ]- # 2 (Ca)  - [  2.392993620000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  2.392993620000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.255508510000000 ]- # 3 (H)  - [  0.446521820000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.446521820000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.409178240000000 ]- # 4 (H)  - [  0.446521820000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.446521820000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.409178240000000 ]- # 5 (Cl)  - [ -1.118656050000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.118656050000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.260836000000000 ]- # 6 (Cl)  - [ -1.118656050000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.118656050000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.260836000000000 ]- # 7 (O)  - [ -1.720859390000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.720859390000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.403850760000000 ]- # 8 (O)  - [ -1.720859390000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.720859390000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.403850760000000 ]dielectric_constant:  - [  3.043451960000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.043451960000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.961312880000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0871048300000000,  0.0006340400000000, -0.0000464000000000 ]  - [   0.0135327400000000,  0.0006967400000000, -0.0000504200000000 ]  - [   0.0133906900000000, -0.0006948100000000, -0.0006312700000000 ]  - [  -0.0000886400000000, -0.0071337700000000,  0.0010605700000000 ]  - [  -0.0001363100000000,  0.0071476000000000, -0.0017588300000000 ]  - [   0.0021099900000000,  0.0000052500000000, -0.0003421100000000 ]  - [  -0.0001183500000000, -0.0085503300000000,  0.0013587100000000 ]  - [   0.0021096700000000, -0.0000068700000000, -0.0003458900000000 ]  - [  -0.0001063600000000,  0.0085145700000000, -0.0020420300000000 ]  - [  -0.0000700000000000,  0.0000008000000000, -0.0003436900000000 ]  - [   0.0000339900000000,  0.0000004700000000, -0.0002701000000000 ]  - [   0.0000340400000000,  0.0000002600000000, -0.0004185200000000 ]  - [  -0.0000182900000000, -0.0000307000000000, -0.0003990400000000 ]  - [  -0.0000186100000000,  0.0000301000000000, -0.0002896000000000 ]  - [   0.0000346800000000,  0.0000004400000000, -0.0003447100000000 ]  - [  -0.0000190800000000, -0.0000301900000000, -0.0003254900000000 ]  - [   0.0000350800000000,  0.0000006200000000, -0.0003439600000000 ]  - [  -0.0000183100000000,  0.0000305200000000, -0.0003636700000000 ]  - [  -0.0006803800000000, -0.0001775300000000,  0.0002967000000000 ]  - [  -0.0006965600000000,  0.0001762900000000, -0.0009835100000000 ]  - [   0.0012743000000000,  0.0000015400000000, -0.0003473600000000 ]  - [   0.0000741300000000, -0.0006949400000000, -0.0005688500000000 ]  - [  -0.0001472700000000, -0.0000035200000000, -0.0003428600000000 ]  - [   0.0000705700000000,  0.0006928200000000, -0.0001195900000000 ]  - [  -0.0009949700000000,  0.0000069200000000, -0.0003426900000000 ]  - [   0.0005271300000000, -0.0003915800000000, -0.0011053600000000 ]  - [   0.0005291900000000,  0.0003883900000000,  0.0004120200000000 ]  - [  -0.0006889900000000, -0.0001760900000000, -0.0035972400000000 ]  - [  -0.0006868600000000,  0.0001754000000000,  0.0029111800000000 ]  - [   0.0012731600000000,  0.0000009600000000, -0.0003428700000000 ]  - [   0.0000717700000000, -0.0006926700000000, -0.0006032900000000 ]  - [  -0.0001482700000000, -0.0000003600000000, -0.0003449800000000 ]  - [   0.0000738100000000,  0.0006931200000000, -0.0000867000000000 ]  - [  -0.0009920100000000, -0.0000011500000000, -0.0003485100000000 ]  - [   0.0005255100000000, -0.0003901600000000,  0.0004331700000000 ]  - [   0.0005277600000000,  0.0003893500000000, -0.0011181800000000 ]  - [   0.0022244600000000,  0.0019157600000000,  0.0035895700000000 ]  - [   0.0022565200000000, -0.0019518000000000, -0.0036842900000000 ]  - [   0.0005463700000000, -0.0000003900000000, -0.0000244900000000 ]  - [   0.0002045000000000, -0.0003035700000000,  0.0003634500000000 ]  - 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[  -0.0002118300000000, -0.0012310100000000,  0.0007306900000000 ]  - [   0.0005954100000000,  0.0000002000000000, -0.0000153200000000 ]  - [   0.0013435400000000, -0.0006607300000000, -0.0004327500000000 ]  - [  -0.0023399400000000, -0.0000002200000000, -0.0000174300000000 ]  - [   0.0013389600000000,  0.0006588900000000,  0.0003851000000000 ]  - [   0.0001983700000000,  0.0000019300000000, -0.0000172600000000 ]  - [  -0.0000678400000000, -0.0003841300000000,  0.0000941000000000 ]  - [  -0.0000681500000000,  0.0003819300000000, -0.0001312300000000 ]  - [   0.0000430900000000,  0.0000241900000000,  0.0000194600000000 ]  - [   0.0000437700000000, -0.0000241900000000, -0.0000571700000000 ]  - [  -0.0000548200000000,  0.0000000700000000, -0.0000170500000000 ]  - [  -0.0000010400000000,  0.0000277800000000, -0.0000245200000000 ]  - [   0.0000015200000000,  0.0000000500000000, -0.0000213300000000 ]  - [  -0.0000011700000000, -0.0000282700000000, -0.0000211300000000 ]  - [   0.0000473900000000, -0.0000000200000000, -0.0000191200000000 ]  - 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[   0.0000196600000000, -0.0000172100000000,  0.0004796600000000 ]  - [  -0.0000369000000000,  0.0000001000000000,  0.0004466500000000 ]  - [   0.0000079700000000,  0.0000253400000000,  0.0004617500000000 ]  - [  -0.0000151000000000,  0.0000006000000000,  0.0004448000000000 ]  - [   0.0000072000000000, -0.0000260400000000,  0.0004304300000000 ]  - [   0.0000490200000000, -0.0000005700000000,  0.0004438600000000 ]  - [  -0.0000223000000000,  0.0000039000000000,  0.0004971200000000 ]  - [  -0.0000234000000000, -0.0000049900000000,  0.0003929500000000 ]  - [   0.0203163400000000,  0.0067999500000000,  0.0075645300000000 ]  - [   0.0213819800000000, -0.0074885000000000, -0.0081574100000000 ]  - [  -0.0040382900000000,  0.0000057500000000, -0.0000749700000000 ]  - [  -0.0023014900000000,  0.0024326500000000, -0.0006300600000000 ]  - [   0.0084782700000000, -0.0000168900000000, -0.0000708300000000 ]  - [  -0.0023097100000000, -0.0024573500000000,  0.0004696400000000 ]  - [   0.0019291500000000, -0.0000019300000000, -0.0000834600000000 ]  - [  -0.0009548500000000,  0.0017859000000000, -0.0000370400000000 ]  - [  -0.0009506800000000, -0.0017767100000000, -0.0001215300000000 ]  - [   0.0000553300000000, -0.0000073000000000, -0.0000602000000000 ]  - [   0.0000555300000000,  0.0000069200000000, -0.0000996200000000 ]  - [  -0.0001100900000000, -0.0000003700000000, -0.0000847200000000 ]  - [  -0.0000335500000000,  0.0000420800000000, -0.0000388400000000 ]  - [   0.0000675500000000, -0.0000002200000000, -0.0000841400000000 ]  - [  -0.0000336300000000, -0.0000429000000000, -0.0001198600000000 ]  - [   0.0000400500000000, -0.0000001600000000, -0.0000791500000000 ]  - [  -0.0000193900000000,  0.0000521500000000, -0.0000594900000000 ]  - [  -0.0000197500000000, -0.0000522700000000, -0.0000988300000000 ]  - [   0.0004822200000000, -0.0013591600000000,  0.0010193600000000 ]  - [   0.0004871200000000,  0.0013616000000000, -0.0011822000000000 ]  - [  -0.0009428300000000, -0.0000002200000000, -0.0000830200000000 ]  - [  -0.0015871300000000,  0.0007801400000000,  0.0011170700000000 ]  - [   0.0028411200000000, -0.0000006800000000, -0.0000827900000000 ]  - [  -0.0015833600000000, -0.0007787900000000, -0.0012685800000000 ]  - [  -0.0002351400000000, -0.0000017800000000, -0.0000776400000000 ]  - [   0.0000902500000000,  0.0005977000000000, -0.0002826900000000 ]  - [   0.0000902100000000, -0.0005952200000000,  0.0001208300000000 ]  - [   0.0003005200000000,  0.0000413800000000, -0.0002573800000000 ]  - [   0.0003058700000000, -0.0000436700000000,  0.0000955500000000 ]  - [  -0.0005465300000000,  0.0000008400000000, -0.0000792100000000 ]  - [  -0.0001000800000000,  0.0002206800000000, -0.0002569700000000 ]  - [   0.0002294800000000,  0.0000016500000000, -0.0000787100000000 ]  - [  -0.0000962300000000, -0.0002213100000000,  0.0000950200000000 ]  - [   0.0002845000000000, -0.0000008300000000, -0.0000800600000000 ]  - [  -0.0001432400000000,  0.0002342900000000,  0.0000258000000000 ]  - [  -0.0001428500000000, -0.0002317500000000, -0.0001855000000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000, -0.0460049700000000 ]  - [  -0.0003063200000000, -0.0018016300000000, -0.0057297600000000 ]  - [   0.0003063200000000, -0.0018016300000000, -0.0057297600000000 ]  - [   0.0017134200000000,  0.0006355400000000, -0.0057297600000000 ]  - [  -0.0017134200000000,  0.0006355400000000, -0.0057297600000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0027085400000000 ]  - [   0.0014071000000000,  0.0011660900000000, -0.0057297600000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0027098900000000 ]  - [  -0.0014071000000000,  0.0011660900000000, -0.0057297600000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0012654900000000 ]  - [  -0.0000735000000000,  0.0000204300000000,  0.0010555100000000 ]  - [   0.0000735000000000,  0.0000204300000000,  0.0010555100000000 ]  - [   0.0000190500000000, -0.0000738700000000,  0.0010555100000000 ]  - [  -0.0000190500000000, -0.0000738700000000,  0.0010555100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0009552300000000 ]  - [  -0.0000544400000000,  0.0000534300000000,  0.0010555100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0009572400000000 ]  - [   0.0000544400000000,  0.0000534300000000,  0.0010555100000000 ]  - [   0.0032451600000000, -0.0018735900000000,  0.0024646700000000 ]  - [  -0.0032451600000000, -0.0018735900000000,  0.0024646700000000 ]  - [   0.0000000000000000, -0.0002983900000000,  0.0003126800000000 ]  - [   0.0002584200000000,  0.0001492000000000,  0.0003126800000000 ]  - [   0.0000000000000000, -0.0008949100000000,  0.0002693300000000 ]  - [  -0.0002584200000000,  0.0001492000000000,  0.0003126800000000 ]  - [   0.0000000000000000,  0.0037471900000000,  0.0024646700000000 ]  - [  -0.0007750200000000,  0.0004474600000000,  0.0002693300000000 ]  - [   0.0007750200000000,  0.0004474600000000,  0.0002693300000000 ]  - [  -0.0006459800000000,  0.0003729600000000,  0.0024718000000000 ]  - [   0.0006459800000000,  0.0003729600000000,  0.0024718000000000 ]  - [   0.0000000000000000, -0.0002574900000000,  0.0003083700000000 ]  - 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