# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6d9d9a19-7164-4790-b041-82446a58eb85/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 Cd4P6SN12 / I-43m (217) / materials id 8921](https://mdr.nims.go.jp/datasets/90ad27e0-1125-401f-a0a6-1b850c8998a1)

## 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: "I-43m"  number: 217  Hall_symbol: "I -4 2 3"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -4.242528030000000,     4.242528030000000,     4.242528030000000 ] # a  - [     4.242528030000000,    -4.242528030000000,     4.242528030000000 ] # b  - [     4.242528030000000,     4.242528030000000,    -4.242528030000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.283287470000000,  0.283287470000000,  0.711172800000000 ]    mass: 14.006700  - symbol: N  # 2    coordinates: [  0.711172800000000,  0.283287470000000,  0.283287470000000 ]    mass: 14.006700  - symbol: N  # 3    coordinates: [  0.572114670000000,  0.572114670000000,  0.288827200000000 ]    mass: 14.006700  - symbol: N  # 4    coordinates: [  0.572114670000000,  0.288827200000000,  0.572114670000000 ]    mass: 14.006700  - symbol: N  # 5    coordinates: [  0.716712530000000,  0.000000000000000,  0.427885330000000 ]    mass: 14.006700  - symbol: N  # 6    coordinates: [  0.716712530000000,  0.427885330000000,  0.000000000000000 ]    mass: 14.006700  - symbol: N  # 7    coordinates: [  0.288827200000000,  0.572114670000000,  0.572114670000000 ]    mass: 14.006700  - symbol: N  # 8    coordinates: [  0.000000000000000,  0.427885330000000,  0.716712530000000 ]    mass: 14.006700  - symbol: N  # 9    coordinates: [  0.000000000000000,  0.716712530000000,  0.427885330000000 ]    mass: 14.006700  - symbol: N  # 10    coordinates: [  0.427885330000000,  0.000000000000000,  0.716712530000000 ]    mass: 14.006700  - symbol: N  # 11    coordinates: [  0.283287470000000,  0.711172800000000,  0.283287470000000 ]    mass: 14.006700  - symbol: N  # 12    coordinates: [  0.427885330000000,  0.716712530000000,  0.000000000000000 ]    mass: 14.006700  - symbol: P  # 13    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 30.973762  - symbol: P  # 15    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 30.973762  - symbol: P  # 16    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 30.973762  - symbol: P  # 17    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 30.973762  - symbol: P  # 18    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 30.973762  - symbol: S  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000  - symbol: Cd # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.665278860000000 ]    mass: 112.411000  - symbol: Cd # 21    coordinates: [  0.000000000000000,  0.665278860000000,  0.000000000000000 ]    mass: 112.411000  - symbol: Cd # 22    coordinates: [  0.665278860000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000  - symbol: Cd # 23    coordinates: [  0.334721140000000,  0.334721140000000,  0.334721140000000 ]    mass: 112.411000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.117854259645280,     0.117854259645280 ] # a*  - [     0.117854259645280,     0.000000000000000,     0.117854259645280 ] # b*  - [     0.117854259645280,     0.117854259645280,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.485056060000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.485056060000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.485056060000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.355586400000000,  0.355586400000000,  0.927701070000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.927701070000000,  0.355586400000000,  0.355586400000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 3    coordinates: [  0.144413600000000,  0.144413600000000,  0.427701070000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 4    coordinates: [  0.144413600000000,  0.427701070000000,  0.144413600000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 5    coordinates: [  0.855586400000000,  0.572298930000000,  0.144413600000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 6    coordinates: [  0.855586400000000,  0.144413600000000,  0.572298930000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 7    coordinates: [  0.427701070000000,  0.144413600000000,  0.144413600000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 8    coordinates: [  0.572298930000000,  0.144413600000000,  0.855586400000000 ]    mass: 14.006700    reduced_to: 8  - symbol: N  # 9    coordinates: [  0.572298930000000,  0.855586400000000,  0.144413600000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 10    coordinates: [  0.144413600000000,  0.572298930000000,  0.855586400000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 11    coordinates: [  0.355586400000000,  0.927701070000000,  0.355586400000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 12    coordinates: [  0.144413600000000,  0.855586400000000,  0.572298930000000 ]    mass: 14.006700    reduced_to: 12  - symbol: N  # 13    coordinates: [  0.855586400000000,  0.855586400000000,  0.427701070000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 14    coordinates: [  0.427701070000000,  0.855586400000000,  0.855586400000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 15    coordinates: [  0.644413600000000,  0.644413600000000,  0.927701070000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 16    coordinates: [  0.644413600000000,  0.927701070000000,  0.644413600000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 17    coordinates: [  0.355586400000000,  0.072298930000000,  0.644413600000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 18    coordinates: [  0.355586400000000,  0.644413600000000,  0.072298930000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 19    coordinates: [  0.927701070000000,  0.644413600000000,  0.644413600000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 20    coordinates: [  0.072298930000000,  0.644413600000000,  0.355586400000000 ]    mass: 14.006700    reduced_to: 8  - symbol: N  # 21    coordinates: [  0.072298930000000,  0.355586400000000,  0.644413600000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 22    coordinates: [  0.644413600000000,  0.072298930000000,  0.355586400000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 23    coordinates: [  0.855586400000000,  0.427701070000000,  0.855586400000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 24    coordinates: [  0.644413600000000,  0.355586400000000,  0.072298930000000 ]    mass: 14.006700    reduced_to: 12  - symbol: P  # 25    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 27    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 28  - symbol: P  # 29    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 30  - symbol: P  # 31    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 32    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 33    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 34    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 28  - symbol: P  # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 36    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 30  - symbol: S  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: Cd # 39    coordinates: [  0.332639430000000,  0.332639430000000,  0.667360570000000 ]    mass: 112.411000    reduced_to: 39  - symbol: Cd # 40    coordinates: [  0.332639430000000,  0.667360570000000,  0.332639430000000 ]    mass: 112.411000    reduced_to: 40  - symbol: Cd # 41    coordinates: [  0.667360570000000,  0.332639430000000,  0.332639430000000 ]    mass: 112.411000    reduced_to: 41  - symbol: Cd # 42    coordinates: [  0.167360570000000,  0.167360570000000,  0.167360570000000 ]    mass: 112.411000    reduced_to: 42  - symbol: Cd # 43    coordinates: [  0.832639430000000,  0.832639430000000,  0.167360570000000 ]    mass: 112.411000    reduced_to: 39  - symbol: Cd # 44    coordinates: [  0.832639430000000,  0.167360570000000,  0.832639430000000 ]    mass: 112.411000    reduced_to: 40  - symbol: Cd # 45    coordinates: [  0.167360570000000,  0.832639430000000,  0.832639430000000 ]    mass: 112.411000    reduced_to: 41  - symbol: Cd # 46    coordinates: [  0.667360570000000,  0.667360570000000,  0.667360570000000 ]    mass: 112.411000    reduced_to: 42supercell:  lattice:  - [     8.485056060000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.485056060000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.485056060000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.355586400000000,  0.355586400000000,  0.927701070000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.927701070000000,  0.355586400000000,  0.355586400000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 3    coordinates: [  0.144413600000000,  0.144413600000000,  0.427701070000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 4    coordinates: [  0.144413600000000,  0.427701070000000,  0.144413600000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 5    coordinates: [  0.855586400000000,  0.572298930000000,  0.144413600000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 6    coordinates: [  0.855586400000000,  0.144413600000000,  0.572298930000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 7    coordinates: [  0.427701070000000,  0.144413600000000,  0.144413600000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 8    coordinates: [  0.572298930000000,  0.144413600000000,  0.855586400000000 ]    mass: 14.006700    reduced_to: 8  - symbol: N  # 9    coordinates: [  0.572298930000000,  0.855586400000000,  0.144413600000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 10    coordinates: [  0.144413600000000,  0.572298930000000,  0.855586400000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 11    coordinates: [  0.355586400000000,  0.927701070000000,  0.355586400000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 12    coordinates: [  0.144413600000000,  0.855586400000000,  0.572298930000000 ]    mass: 14.006700    reduced_to: 12  - symbol: N  # 13    coordinates: [  0.855586400000000,  0.855586400000000,  0.427701070000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 14    coordinates: [  0.427701070000000,  0.855586400000000,  0.855586400000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 15    coordinates: [  0.644413600000000,  0.644413600000000,  0.927701070000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 16    coordinates: [  0.644413600000000,  0.927701070000000,  0.644413600000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 17    coordinates: [  0.355586400000000,  0.072298930000000,  0.644413600000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 18    coordinates: [  0.355586400000000,  0.644413600000000,  0.072298930000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 19    coordinates: [  0.927701070000000,  0.644413600000000,  0.644413600000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 20    coordinates: [  0.072298930000000,  0.644413600000000,  0.355586400000000 ]    mass: 14.006700    reduced_to: 8  - symbol: N  # 21    coordinates: [  0.072298930000000,  0.355586400000000,  0.644413600000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 22    coordinates: [  0.644413600000000,  0.072298930000000,  0.355586400000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 23    coordinates: [  0.855586400000000,  0.427701070000000,  0.855586400000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 24    coordinates: [  0.644413600000000,  0.355586400000000,  0.072298930000000 ]    mass: 14.006700    reduced_to: 12  - symbol: P  # 25    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 27    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 28  - symbol: P  # 29    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 30  - symbol: P  # 31    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 32    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 33    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 34    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 28  - symbol: P  # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 36    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 30  - symbol: S  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: Cd # 39    coordinates: [  0.332639430000000,  0.332639430000000,  0.667360570000000 ]    mass: 112.411000    reduced_to: 39  - symbol: Cd # 40    coordinates: [  0.332639430000000,  0.667360570000000,  0.332639430000000 ]    mass: 112.411000    reduced_to: 40  - symbol: Cd # 41    coordinates: [  0.667360570000000,  0.332639430000000,  0.332639430000000 ]    mass: 112.411000    reduced_to: 41  - symbol: Cd # 42    coordinates: [  0.167360570000000,  0.167360570000000,  0.167360570000000 ]    mass: 112.411000    reduced_to: 42  - symbol: Cd # 43    coordinates: [  0.832639430000000,  0.832639430000000,  0.167360570000000 ]    mass: 112.411000    reduced_to: 39  - symbol: Cd # 44    coordinates: [  0.832639430000000,  0.167360570000000,  0.832639430000000 ]    mass: 112.411000    reduced_to: 40  - symbol: Cd # 45    coordinates: [  0.167360570000000,  0.832639430000000,  0.832639430000000 ]    mass: 112.411000    reduced_to: 41  - symbol: Cd # 46    coordinates: [  0.667360570000000,  0.667360570000000,  0.667360570000000 ]    mass: 112.411000    reduced_to: 42displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.2971990400000000,  0.2157485800000000, -0.0234457000000000 ]  - [   0.0048801400000000,  0.0015547500000000, -0.0002384400000000 ]  - [  -0.0010157900000000,  0.0014196900000000, -0.0005823500000000 ]  - [   0.0223593800000000, -0.0117100500000000, -0.0248222400000000 ]  - [   0.0073414000000000,  0.0022173200000000,  0.0018262400000000 ]  - [   0.0027985300000000,  0.0018206600000000, -0.0007402600000000 ]  - [  -0.0016101500000000, -0.0068505900000000,  0.0072908400000000 ]  - [   0.0151840900000000, -0.0251932100000000, -0.0073599000000000 ]  - [  -0.0002366000000000, -0.0018294300000000,  0.0006000800000000 ]  - [   0.0223197200000000, -0.0223978800000000,  0.0068019500000000 ]  - [  -0.0021102000000000, -0.0015634700000000,  0.0015631300000000 ]  - [  -0.0013093500000000, -0.0018169100000000,  0.0006788300000000 ]  - [   0.0023494800000000, -0.0018842700000000,  0.0000217800000000 ]  - [  -0.0038758500000000, -0.0039297200000000,  0.0002942900000000 ]  - [   0.0006377900000000,  0.0040350400000000, -0.0005959300000000 ]  - [   0.0011755600000000, -0.0021177100000000, -0.0037892900000000 ]  - [  -0.0038707400000000, -0.0004043000000000, -0.0023494900000000 ]  - [  -0.0077029300000000, -0.0010703900000000, -0.0012019100000000 ]  - 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