# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1cc77e86-692d-435c-80ec-a63613091bc4/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 CaF2 / Fm-3m (225) / materials id 2741](https://mdr.nims.go.jp/datasets/e656e00b-aeae-46a8-b882-7e828ae0bbb7)

## 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: "Fm-3m"  number: 225  Hall_symbol: "-F 4 2 3"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     0.000000000000000,     2.706597105000000,     2.706597105000000 ] # a  - [     2.706597105000000,     0.000000000000000,     2.706597105000000 ] # b  - [     2.706597105000000,     2.706597105000000,     0.000000000000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 18.998403  - symbol: Ca # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000  reciprocal_lattice: # without 2pi  - [    -0.184733811721121,     0.184733811721121,     0.184733811721121 ] # a*  - [     0.184733811721121,    -0.184733811721121,     0.184733811721121 ] # b*  - [     0.184733811721121,     0.184733811721121,    -0.184733811721121 ] # c*unit_cell:  lattice:  - [     5.413194210000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.413194210000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.413194210000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 5    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 7    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: Ca # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 9supercell:  lattice:  - [    10.826388420000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.826388420000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.826388420000001 ] # c  points:  - symbol: F  # 1    coordinates: [  0.375000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.875000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.375000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.875000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 5    coordinates: [  0.375000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 6    coordinates: [  0.875000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 7    coordinates: [  0.375000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.875000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 9    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 12    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 13    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 14    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 15    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 16    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 17    coordinates: [  0.375000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 18    coordinates: [  0.875000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 19    coordinates: [  0.375000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 20    coordinates: [  0.875000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 21    coordinates: [  0.375000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 22    coordinates: [  0.875000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 23    coordinates: [  0.375000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 24    coordinates: [  0.875000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 25    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 26    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 27    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 28    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 29    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 30    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 31    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 32    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 33    coordinates: [  0.125000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 34    coordinates: [  0.625000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 35    coordinates: [  0.125000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 36    coordinates: [  0.625000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 37    coordinates: [  0.125000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 38    coordinates: [  0.625000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 39    coordinates: [  0.125000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 40    coordinates: [  0.625000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 41    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 42    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 43    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 44    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 45    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 46    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 47    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 48    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 49    coordinates: [  0.125000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 50    coordinates: [  0.625000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 51    coordinates: [  0.125000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 52    coordinates: [  0.625000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 53    coordinates: [  0.125000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 54    coordinates: [  0.625000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 55    coordinates: [  0.125000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 56    coordinates: [  0.625000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 57    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 58    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 59    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 60    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 61    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 62    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 63    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 64    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: Ca # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 70    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 71    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 72    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 73    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 74    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 75    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 76    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 77    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 78    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 79    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 80    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 81    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 82    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 83    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 84    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 85    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 86    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 87    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 88    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 89    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 90    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 91    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 92    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 93    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 94    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 95    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 96    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 65born_effective_charge:- # 1 (F)  - [ -1.187377560000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.187377560000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.187377560000000 ]- # 2 (F)  - [ -1.187377560000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.187377560000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.187377560000000 ]- # 3 (Ca)  - [  2.374755110000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  2.374755110000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.374755110000000 ]dielectric_constant:  - [  2.325409910000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.325409910000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.325409910000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0541436600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0030276600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0004527100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005502800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0004527100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005502800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003496100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002665400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000719200000000,  0.0004537500000000,  0.0004537500000000 ]  - [   0.0013673300000000, -0.0014964900000000, -0.0014964900000000 ]  - [   0.0013649200000000, -0.0014928100000000,  0.0014928100000000 ]  - [  -0.0000795200000000,  0.0004554500000000, -0.0004554500000000 ]  - [   0.0013649200000000,  0.0014928100000000, -0.0014928100000000 ]  - [  -0.0000795200000000, -0.0004554500000000,  0.0004554500000000 ]  - [  -0.0000719200000000, -0.0004537500000000, -0.0004537500000000 ]  - [   0.0013673300000000,  0.0014964900000000,  0.0014964900000000 ]  - [  -0.0014838100000000, -0.0005402700000000, -0.0005402700000000 ]  - [   0.0008127700000000,  0.0001722000000000,  0.0001722000000000 ]  - [  -0.0014780900000000, -0.0005442200000000,  0.0005442200000000 ]  - [   0.0008139400000000,  0.0001746900000000, -0.0001746900000000 ]  - [  -0.0014780900000000,  0.0005442200000000, -0.0005442200000000 ]  - [   0.0008139400000000, -0.0001746900000000,  0.0001746900000000 ]  - [  -0.0014838100000000,  0.0005402700000000,  0.0005402700000000 ]  - 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