# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f932a404-3935-4beb-b90a-a5d95ea30e53/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 Zr6FeCl14 / Cmce (64) / materials id 28903](https://mdr.nims.go.jp/datasets/266a12b7-cf0e-4d52-a593-5bf318c4d20a)

## 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: "Cmce"  number: 64  Hall_symbol: "-C 2bc 2"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,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.194000225000000,    -6.400993080000000,     0.000000000000000 ] # a  - [     7.194000225000000,     6.400993080000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.710003349999999 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.119686440000000,  0.634373500000000,  0.492584240000000 ]    mass: 35.453000  - symbol: Cl # 2    coordinates: [  0.595163530000000,  0.904836470000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 3    coordinates: [  0.749766320000000,  0.749766320000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.750233680000000,  0.750233680000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 5    coordinates: [  0.250233680000000,  0.250233680000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.249766320000000,  0.249766320000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 7    coordinates: [  0.842148250000000,  0.157851750000000,  0.758585140000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.657851750000000,  0.342148250000000,  0.258585140000000 ]    mass: 35.453000  - symbol: Cl # 9    coordinates: [  0.342148250000000,  0.657851750000000,  0.741414860000000 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.157851750000000,  0.842148250000000,  0.241414860000000 ]    mass: 35.453000  - symbol: Cl # 11    coordinates: [  0.095163530000000,  0.404836470000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 12    coordinates: [  0.404836470000000,  0.095163530000000,  0.250000000000000 ]    mass: 35.453000  - symbol: Cl # 13    coordinates: [  0.209082800000000,  0.036741160000000,  0.748228310000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.290917200000000,  0.463258840000000,  0.248228310000000 ]    mass: 35.453000  - symbol: Cl # 15    coordinates: [  0.134373500000000,  0.619686440000000,  0.992584240000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.036741160000000,  0.209082800000000,  0.251771690000000 ]    mass: 35.453000  - symbol: Cl # 17    coordinates: [  0.790917200000000,  0.963258840000000,  0.251771690000000 ]    mass: 35.453000  - symbol: Cl # 18    coordinates: [  0.709082800000000,  0.536741160000000,  0.751771690000000 ]    mass: 35.453000  - symbol: Cl # 19    coordinates: [  0.536741160000000,  0.709082800000000,  0.248228310000000 ]    mass: 35.453000  - symbol: Cl # 20    coordinates: [  0.963258840000000,  0.790917200000000,  0.748228310000000 ]    mass: 35.453000  - symbol: Cl # 21    coordinates: [  0.380313560000000,  0.865626500000000,  0.992584240000000 ]    mass: 35.453000  - symbol: Cl # 22    coordinates: [  0.463258840000000,  0.290917200000000,  0.751771690000000 ]    mass: 35.453000  - symbol: Cl # 23    coordinates: [  0.634373500000000,  0.119686440000000,  0.507415760000000 ]    mass: 35.453000  - symbol: Cl # 24    coordinates: [  0.865626500000000,  0.380313560000000,  0.007415760000000 ]    mass: 35.453000  - symbol: Cl # 25    coordinates: [  0.619686440000000,  0.134373500000000,  0.007415760000000 ]    mass: 35.453000  - symbol: Cl # 26    coordinates: [  0.880313560000000,  0.365626500000000,  0.507415760000000 ]    mass: 35.453000  - symbol: Cl # 27    coordinates: [  0.365626500000000,  0.880313560000000,  0.492584240000000 ]    mass: 35.453000  - symbol: Cl # 28    coordinates: [  0.904836470000000,  0.595163530000000,  0.250000000000000 ]    mass: 35.453000  - symbol: Fe # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 55.845000  - symbol: Fe # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 55.845000  - symbol: Zr # 31    coordinates: [  0.805847240000000,  0.952500040000000,  0.619691640000000 ]    mass: 91.224000  - symbol: Zr # 32    coordinates: [  0.845863700000000,  0.154136300000000,  0.386842670000000 ]    mass: 91.224000  - symbol: Zr # 33    coordinates: [  0.154136300000000,  0.845863700000000,  0.613157330000000 ]    mass: 91.224000  - symbol: Zr # 34    coordinates: [  0.345863700000000,  0.654136300000000,  0.113157330000000 ]    mass: 91.224000  - symbol: Zr # 35    coordinates: [  0.694152760000000,  0.547499960000000,  0.119691640000000 ]    mass: 91.224000  - symbol: Zr # 36    coordinates: [  0.654136300000000,  0.345863700000000,  0.886842670000000 ]    mass: 91.224000  - symbol: Zr # 37    coordinates: [  0.952500040000000,  0.805847240000000,  0.380308360000000 ]    mass: 91.224000  - symbol: Zr # 38    coordinates: [  0.547499960000000,  0.694152760000000,  0.880308360000000 ]    mass: 91.224000  - symbol: Zr # 39    coordinates: [  0.305847240000000,  0.452500040000000,  0.880308360000000 ]    mass: 91.224000  - symbol: Zr # 40    coordinates: [  0.194152760000000,  0.047499960000000,  0.380308360000000 ]    mass: 91.224000  - symbol: Zr # 41    coordinates: [  0.047499960000000,  0.194152760000000,  0.619691640000000 ]    mass: 91.224000  - symbol: Zr # 42    coordinates: [  0.452500040000000,  0.305847240000000,  0.119691640000000 ]    mass: 91.224000  reciprocal_lattice: # without 2pi  - [     0.069502360906584,    -0.078112879322157,     0.000000000000000 ] # a*  - [     0.069502360906584,     0.078112879322157,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.085397072068301 ] # c*unit_cell:  lattice:  - [    14.388000450000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.801986160000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.710003349999999 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.877029970000000,  0.757343530000000,  0.492584240000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.250000000000000,  0.654836470000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.249766320000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.250233680000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.750233680000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.749766320000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.000000000000000,  0.157851750000000,  0.758585140000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.000000000000000,  0.342148250000000,  0.258585140000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.000000000000000,  0.657851750000000,  0.741414860000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.000000000000000,  0.842148250000000,  0.241414860000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.750000000000000,  0.654836470000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.750000000000000,  0.345163530000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.622911980000000,  0.413829180000000,  0.748228310000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.877088020000000,  0.586170820000000,  0.248228310000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.877029970000000,  0.742656470000000,  0.992584240000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.622911980000000,  0.586170820000000,  0.251771690000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 17    coordinates: [  0.377088020000000,  0.586170820000000,  0.251771690000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.122911980000000,  0.413829180000000,  0.751771690000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.122911980000000,  0.586170820000000,  0.248228310000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.377088020000000,  0.413829180000000,  0.748228310000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 21    coordinates: [  0.122970030000000,  0.742656470000000,  0.992584240000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.877088020000000,  0.413829180000000,  0.751771690000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 23    coordinates: [  0.877029970000000,  0.242656470000000,  0.507415760000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 24    coordinates: [  0.122970030000000,  0.257343530000000,  0.007415760000000 ]    mass: 35.453000    reduced_to: 24  - 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symbol: Fe # 57    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 57  - symbol: Fe # 58    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 58  - symbol: Fe # 59    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 57  - symbol: Fe # 60    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 58  - symbol: Zr # 61    coordinates: [  0.379173640000000,  0.573326400000000,  0.619691640000000 ]    mass: 91.224000    reduced_to: 61  - symbol: Zr # 62    coordinates: [  0.000000000000000,  0.154136300000000,  0.386842670000000 ]    mass: 91.224000    reduced_to: 62  - symbol: Zr # 63    coordinates: [  0.000000000000000,  0.845863700000000,  0.613157330000000 ]    mass: 91.224000    reduced_to: 63  - symbol: Zr # 64    coordinates: [  0.000000000000000,  0.654136300000000,  0.113157330000000 ]    mass: 91.224000    reduced_to: 64  - 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symbol: Zr # 73    coordinates: [  0.879173640000000,  0.073326400000000,  0.619691640000000 ]    mass: 91.224000    reduced_to: 61  - symbol: Zr # 74    coordinates: [  0.500000000000000,  0.654136300000000,  0.386842670000000 ]    mass: 91.224000    reduced_to: 62  - symbol: Zr # 75    coordinates: [  0.500000000000000,  0.345863700000000,  0.613157330000000 ]    mass: 91.224000    reduced_to: 63  - symbol: Zr # 76    coordinates: [  0.500000000000000,  0.154136300000000,  0.113157330000000 ]    mass: 91.224000    reduced_to: 64  - symbol: Zr # 77    coordinates: [  0.620826360000000,  0.926673600000000,  0.119691640000000 ]    mass: 91.224000    reduced_to: 65  - symbol: Zr # 78    coordinates: [  0.500000000000000,  0.845863700000000,  0.886842670000000 ]    mass: 91.224000    reduced_to: 66  - symbol: Zr # 79    coordinates: [  0.879173640000000,  0.926673600000000,  0.380308360000000 ]    mass: 91.224000    reduced_to: 67  - symbol: Zr # 80    coordinates: [  0.620826360000000,  0.073326400000000,  0.880308360000000 ]    mass: 91.224000    reduced_to: 68  - symbol: Zr # 81    coordinates: [  0.379173640000000,  0.073326400000000,  0.880308360000000 ]    mass: 91.224000    reduced_to: 69  - symbol: Zr # 82    coordinates: [  0.120826360000000,  0.926673600000000,  0.380308360000000 ]    mass: 91.224000    reduced_to: 70  - symbol: Zr # 83    coordinates: [  0.120826360000000,  0.073326400000000,  0.619691640000000 ]    mass: 91.224000    reduced_to: 71  - symbol: Zr # 84    coordinates: [  0.379173640000000,  0.926673600000000,  0.119691640000000 ]    mass: 91.224000    reduced_to: 72supercell:  lattice:  - [    14.388000450000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.801986160000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.710003349999999 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.877029970000000,  0.757343530000000,  0.492584240000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.250000000000000,  0.654836470000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.249766320000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.250233680000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.750233680000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.749766320000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.000000000000000,  0.157851750000000,  0.758585140000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.000000000000000,  0.342148250000000,  0.258585140000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.000000000000000,  0.657851750000000,  0.741414860000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.000000000000000,  0.842148250000000,  0.241414860000000 ]    mass: 35.453000    reduced_to: 10  - 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