# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b4b69e4f-6e59-4581-a5df-1ae247ad7783/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 Na2Ge2S5 / Cmcm (63) / materials id 18568](https://mdr.nims.go.jp/datasets/50fcbbe8-ab40-4378-85d3-e402f85ea1b0)

## 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: "Cmcm"  number: 63  Hall_symbol: "-C 2c 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,   2 ]primitive_cell:  lattice:  - [     6.368560620000000,    -6.409909515000000,     0.000000000000000 ] # a  - [     6.368560620000000,     6.409909515000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.483421290000001 ] # c  points:  - symbol: Na # 1    coordinates: [  0.418168060000000,  0.918763540000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.581831940000000,  0.081236460000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.918763540000000,  0.418168060000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.081236460000000,  0.581831940000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 5    coordinates: [  0.146969880000000,  0.146969880000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 6    coordinates: [  0.853030120000000,  0.853030120000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 7    coordinates: [  0.853030120000000,  0.853030120000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 8    coordinates: [  0.146969880000000,  0.146969880000000,  0.000000000000000 ]    mass: 22.989769  - symbol: S  # 9    coordinates: [  0.438971620000000,  0.561028380000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.561028380000000,  0.438971620000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.792014840000000,  0.500943200000000,  0.075919150000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.207985160000000,  0.499056800000000,  0.575919150000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.500943200000000,  0.792014840000000,  0.924080850000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.499056800000000,  0.207985160000000,  0.424080850000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.207985160000000,  0.499056800000000,  0.924080850000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.792014840000000,  0.500943200000000,  0.424080850000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.499056800000000,  0.207985160000000,  0.075919150000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.500943200000000,  0.792014840000000,  0.575919150000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.846370360000000,  0.153629640000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.153629640000000,  0.846370360000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.842467620000000,  0.157532380000000,  0.914000520000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.157532380000000,  0.842467620000000,  0.414000520000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.157532380000000,  0.842467620000000,  0.085999480000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.842467620000000,  0.157532380000000,  0.585999480000000 ]    mass: 32.065000  - symbol: S  # 25    coordinates: [  0.727937630000000,  0.829095530000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 26    coordinates: [  0.272062370000000,  0.170904470000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 27    coordinates: [  0.829095530000000,  0.727937630000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 28    coordinates: [  0.170904470000000,  0.272062370000000,  0.250000000000000 ]    mass: 32.065000  - symbol: Ge # 29    coordinates: [  0.403831280000000,  0.317564160000000,  0.250000000000000 ]    mass: 72.640000  - symbol: Ge # 30    coordinates: [  0.596168720000000,  0.682435840000000,  0.750000000000000 ]    mass: 72.640000  - symbol: Ge # 31    coordinates: [  0.317564160000000,  0.403831280000000,  0.750000000000000 ]    mass: 72.640000  - symbol: Ge # 32    coordinates: [  0.682435840000000,  0.596168720000000,  0.250000000000000 ]    mass: 72.640000  - symbol: Ge # 33    coordinates: [  0.743145830000000,  0.256854170000000,  0.420644110000000 ]    mass: 72.640000  - symbol: Ge # 34    coordinates: [  0.256854170000000,  0.743145830000000,  0.920644110000000 ]    mass: 72.640000  - symbol: Ge # 35    coordinates: [  0.256854170000000,  0.743145830000000,  0.579355890000000 ]    mass: 72.640000  - symbol: Ge # 36    coordinates: [  0.743145830000000,  0.256854170000000,  0.079355890000000 ]    mass: 72.640000  reciprocal_lattice: # without 2pi  - [     0.078510676090573,    -0.078004221249916,     0.000000000000000 ] # a*  - [     0.078510676090573,     0.078004221249916,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.095388706829314 ] # c*unit_cell:  lattice:  - [    12.737121240000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.819819030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.483421290000001 ] # c  points:  - symbol: Na # 1    coordinates: [  0.168465800000000,  0.750297740000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.831534200000000,  0.249702260000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.168465800000000,  0.249702260000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.831534200000000,  0.750297740000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.646969880000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.353030120000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 7    coordinates: [  0.353030120000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.646969880000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 8  - symbol: Na # 9    coordinates: [  0.668465800000000,  0.250297740000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 10    coordinates: [  0.331534200000000,  0.749702260000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 11    coordinates: [  0.668465800000000,  0.749702260000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 12    coordinates: [  0.331534200000000,  0.250297740000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 13    coordinates: [  0.146969880000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 14    coordinates: [  0.853030120000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 15    coordinates: [  0.853030120000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 16    coordinates: [  0.146969880000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 8  - symbol: S  # 17    coordinates: [  0.000000000000000,  0.561028380000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.000000000000000,  0.438971620000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.146479020000000,  0.354464180000000,  0.075919150000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.853520980000000,  0.645535820000000,  0.575919150000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.146479020000000,  0.645535820000000,  0.924080850000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.853520980000000,  0.354464180000000,  0.424080850000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.853520980000000,  0.645535820000000,  0.924080850000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.146479020000000,  0.354464180000000,  0.424080850000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.853520980000000,  0.354464180000000,  0.075919150000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.146479020000000,  0.645535820000000,  0.575919150000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.000000000000000,  0.153629640000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.000000000000000,  0.846370360000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.000000000000000,  0.157532380000000,  0.914000520000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.000000000000000,  0.842467620000000,  0.414000520000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.000000000000000,  0.842467620000000,  0.085999480000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.000000000000000,  0.157532380000000,  0.585999480000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 33    coordinates: [  0.278516580000000,  0.550578950000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.721483420000000,  0.449421050000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 35    coordinates: [  0.278516580000000,  0.449421050000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.721483420000000,  0.550578950000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 37    coordinates: [  0.500000000000000,  0.061028380000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 38    coordinates: [  0.500000000000000,  0.938971620000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 39    coordinates: [  0.646479020000000,  0.854464180000000,  0.075919150000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 40    coordinates: [  0.353520980000000,  0.145535820000000,  0.575919150000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 41    coordinates: [  0.646479020000000,  0.145535820000000,  0.924080850000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 42    coordinates: [  0.353520980000000,  0.854464180000000,  0.424080850000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 43    coordinates: [  0.353520980000000,  0.145535820000000,  0.924080850000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 44    coordinates: [  0.646479020000000,  0.854464180000000,  0.424080850000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 45    coordinates: [  0.353520980000000,  0.854464180000000,  0.075919150000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 46    coordinates: [  0.646479020000000,  0.145535820000000,  0.575919150000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 47    coordinates: [  0.500000000000000,  0.653629640000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 48    coordinates: [  0.500000000000000,  0.346370360000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 49    coordinates: [  0.500000000000000,  0.657532380000000,  0.914000520000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 50    coordinates: [  0.500000000000000,  0.342467620000000,  0.414000520000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 51    coordinates: [  0.500000000000000,  0.342467620000000,  0.085999480000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 52    coordinates: [  0.500000000000000,  0.657532380000000,  0.585999480000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 53    coordinates: [  0.778516580000000,  0.050578950000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 54    coordinates: [  0.221483420000000,  0.949421050000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 55    coordinates: [  0.778516580000000,  0.949421050000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 56    coordinates: [  0.221483420000000,  0.050578950000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 36  - symbol: Ge # 57    coordinates: [  0.860697720000000,  0.456866440000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 57  - symbol: Ge # 58    coordinates: [  0.139302280000000,  0.543133560000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 58  - symbol: Ge # 59    coordinates: [  0.860697720000000,  0.543133560000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 59  - symbol: Ge # 60    coordinates: [  0.139302280000000,  0.456866440000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 60  - symbol: Ge # 61    coordinates: [  0.000000000000000,  0.256854170000000,  0.420644110000000 ]    mass: 72.640000    reduced_to: 61  - symbol: Ge # 62    coordinates: [  0.000000000000000,  0.743145830000000,  0.920644110000000 ]    mass: 72.640000    reduced_to: 62  - symbol: Ge # 63    coordinates: [  0.000000000000000,  0.743145830000000,  0.579355890000000 ]    mass: 72.640000    reduced_to: 63  - symbol: Ge # 64    coordinates: [  0.000000000000000,  0.256854170000000,  0.079355890000000 ]    mass: 72.640000    reduced_to: 64  - symbol: Ge # 65    coordinates: [  0.360697720000000,  0.956866440000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 57  - symbol: Ge # 66    coordinates: [  0.639302280000000,  0.043133560000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 58  - symbol: Ge # 67    coordinates: [  0.360697720000000,  0.043133560000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 59  - symbol: Ge # 68    coordinates: [  0.639302280000000,  0.956866440000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 60  - symbol: Ge # 69    coordinates: [  0.500000000000000,  0.756854170000000,  0.420644110000000 ]    mass: 72.640000    reduced_to: 61  - symbol: Ge # 70    coordinates: [  0.500000000000000,  0.243145830000000,  0.920644110000000 ]    mass: 72.640000    reduced_to: 62  - symbol: Ge # 71    coordinates: [  0.500000000000000,  0.243145830000000,  0.579355890000000 ]    mass: 72.640000    reduced_to: 63  - symbol: Ge # 72    coordinates: [  0.500000000000000,  0.756854170000000,  0.079355890000000 ]    mass: 72.640000    reduced_to: 64supercell:  lattice:  - [    12.737121240000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.819819030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.966842580000002 ] # c  points:  - symbol: Na # 1    coordinates: [  0.168465800000000,  0.750297740000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.168465800000000,  0.750297740000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.831534200000000,  0.249702260000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.831534200000000,  0.249702260000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 5    coordinates: [  0.168465800000000,  0.249702260000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.168465800000000,  0.249702260000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 7    coordinates: [  0.831534200000000,  0.750297740000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.831534200000000,  0.750297740000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 9    coordinates: [  0.646969880000000,  0.500000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 10    coordinates: [  0.646969880000000,  0.500000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 11    coordinates: [  0.353030120000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 11  - symbol: Na # 12    coordinates: [  0.353030120000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 11  - symbol: Na # 13    coordinates: [  0.353030120000000,  0.500000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 14    coordinates: [  0.353030120000000,  0.500000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 15    coordinates: [  0.646969880000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 15  - symbol: Na # 16    coordinates: [  0.646969880000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 15  - symbol: Na # 17    coordinates: [  0.668465800000000,  0.250297740000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 18    coordinates: [  0.668465800000000,  0.250297740000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 19    coordinates: [  0.331534200000000,  0.749702260000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 20    coordinates: [  0.331534200000000,  0.749702260000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 21    coordinates: [  0.668465800000000,  0.749702260000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 22    coordinates: [  0.668465800000000,  0.749702260000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 23    coordinates: [  0.331534200000000,  0.250297740000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 24    coordinates: [  0.331534200000000,  0.250297740000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 25    coordinates: [  0.146969880000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 26    coordinates: [  0.146969880000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 27    coordinates: [  0.853030120000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 11  - 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