# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/14b67002-2973-4d20-a178-1e99e17c9368/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 NaSe2 / I-42d (122) / materials id 15514](https://mdr.nims.go.jp/datasets/545d42ac-4193-4f1f-9b91-849bf4d0c2f9)

## 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-42d"  number: 122  Hall_symbol: "I -4 2bw"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:  - [    -4.994437490000000,     4.994437490000000,     6.085708785000000 ] # a  - [     4.994437490000000,    -4.994437490000000,     6.085708785000000 ] # b  - [     4.994437490000000,     4.994437490000000,    -6.085708785000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.375000000000000,  0.387540180000000,  0.512540180000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.137540180000000,  0.625000000000000,  0.012540180000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.612459820000000,  0.125000000000000,  0.987459820000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.875000000000000,  0.862459820000000,  0.487459820000000 ]    mass: 22.989769  - symbol: Na # 5    coordinates: [  0.807786650000000,  0.807786650000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 6    coordinates: [  0.192213350000000,  0.192213350000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 7    coordinates: [  0.942213350000000,  0.442213350000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 8    coordinates: [  0.557786650000000,  0.057786650000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Se # 9    coordinates: [  0.464894870000000,  0.710963840000000,  0.482166770000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.017271900000000,  0.535105130000000,  0.246068970000000 ]    mass: 78.960000  - symbol: Se # 11    coordinates: [  0.289036160000000,  0.771202930000000,  0.753931030000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.521202930000000,  0.539036160000000,  0.253931030000000 ]    mass: 78.960000  - symbol: Se # 13    coordinates: [  0.285105130000000,  0.267271900000000,  0.746068970000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.228797070000000,  0.982728100000000,  0.517833230000000 ]    mass: 78.960000  - symbol: Se # 15    coordinates: [  0.732728100000000,  0.478797070000000,  0.017833230000000 ]    mass: 78.960000  - symbol: Se # 16    coordinates: [  0.460963840000000,  0.714894870000000,  0.982166770000000 ]    mass: 78.960000  - symbol: Se # 17    coordinates: [  0.691879150000000,  0.985260210000000,  0.259410600000000 ]    mass: 78.960000  - symbol: Se # 18    coordinates: [  0.725849610000000,  0.432468550000000,  0.740589400000000 ]    mass: 78.960000  - symbol: Se # 19    coordinates: [  0.182468550000000,  0.975849610000000,  0.240589400000000 ]    mass: 78.960000  - symbol: Se # 20    coordinates: [  0.014739790000000,  0.274150390000000,  0.706618940000000 ]    mass: 78.960000  - symbol: Se # 21    coordinates: [  0.567531450000000,  0.308120850000000,  0.293381060000000 ]    mass: 78.960000  - symbol: Se # 22    coordinates: [  0.058120850000000,  0.817531450000000,  0.793381060000000 ]    mass: 78.960000  - symbol: Se # 23    coordinates: [  0.024150390000000,  0.264739790000000,  0.206618940000000 ]    mass: 78.960000  - symbol: Se # 24    coordinates: [  0.735260210000000,  0.941879150000000,  0.759410600000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.100111374103913,     0.082159698675099 ] # a*  - [     0.100111374103913,     0.000000000000000,     0.082159698675099 ] # b*  - [     0.100111374103913,     0.100111374103913,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     9.988874980000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.988874980000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.171417569999999 ] # c  points:  - symbol: Na # 1    coordinates: [  0.762540180000000,  0.750000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.750000000000000,  0.262540180000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.750000000000000,  0.237459820000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.737459820000000,  0.750000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.307786650000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.692213350000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.442213350000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.057786650000000 ]    mass: 22.989769    reduced_to: 8  - symbol: Na # 9    coordinates: [  0.262540180000000,  0.250000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 10    coordinates: [  0.250000000000000,  0.762540180000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 11    coordinates: [  0.250000000000000,  0.737459820000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 12    coordinates: [  0.237459820000000,  0.250000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.807786650000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.192213350000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.942213350000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.557786650000000 ]    mass: 22.989769    reduced_to: 8  - symbol: Se # 17    coordinates: [  0.864117870000000,  0.618048900000000,  0.846845970000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.381951100000000,  0.864117870000000,  0.153154030000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.118048900000000,  0.635882130000000,  0.653154030000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.135882130000000,  0.118048900000000,  0.403154030000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.864117870000000,  0.881951100000000,  0.403154030000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.635882130000000,  0.881951100000000,  0.346845970000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.881951100000000,  0.135882130000000,  0.596845970000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.118048900000000,  0.864117870000000,  0.596845970000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 25    coordinates: [  0.276395830000000,  0.983014770000000,  0.708864380000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.723604170000000,  0.016985230000000,  0.708864380000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 27    coordinates: [  0.516985230000000,  0.723604170000000,  0.458864380000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.983014770000000,  0.723604170000000,  0.291135620000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 29    coordinates: [  0.016985230000000,  0.276395830000000,  0.291135620000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.776395830000000,  0.016985230000000,  0.041135620000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 31    coordinates: [  0.723604170000000,  0.483014770000000,  0.541135620000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.983014770000000,  0.776395830000000,  0.958864380000000 ]    mass: 78.960000    reduced_to: 32  - symbol: Se # 33    coordinates: [  0.364117870000000,  0.118048900000000,  0.346845970000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 34    coordinates: [  0.881951100000000,  0.364117870000000,  0.653154030000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 35    coordinates: [  0.618048900000000,  0.135882130000000,  0.153154030000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 36    coordinates: [  0.635882130000000,  0.618048900000000,  0.903154030000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 37    coordinates: [  0.364117870000000,  0.381951100000000,  0.903154030000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 38    coordinates: [  0.135882130000000,  0.381951100000000,  0.846845970000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 39    coordinates: [  0.381951100000000,  0.635882130000000,  0.096845970000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 40    coordinates: [  0.618048900000000,  0.364117870000000,  0.096845970000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 41    coordinates: [  0.776395830000000,  0.483014770000000,  0.208864380000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 42    coordinates: [  0.223604170000000,  0.516985230000000,  0.208864380000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 43    coordinates: [  0.016985230000000,  0.223604170000000,  0.958864380000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 44    coordinates: [  0.483014770000000,  0.223604170000000,  0.791135620000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 45    coordinates: [  0.516985230000000,  0.776395830000000,  0.791135620000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 46    coordinates: [  0.276395830000000,  0.516985230000000,  0.541135620000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 47    coordinates: [  0.223604170000000,  0.983014770000000,  0.041135620000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 48    coordinates: [  0.483014770000000,  0.276395830000000,  0.458864380000000 ]    mass: 78.960000    reduced_to: 32supercell:  lattice:  - [     9.988874980000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.988874980000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.171417569999999 ] # c  points:  - symbol: Na # 1    coordinates: [  0.762540180000000,  0.750000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.750000000000000,  0.262540180000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.750000000000000,  0.237459820000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.737459820000000,  0.750000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.307786650000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.692213350000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.442213350000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.057786650000000 ]    mass: 22.989769    reduced_to: 8  - symbol: Na # 9    coordinates: [  0.262540180000000,  0.250000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 10    coordinates: [  0.250000000000000,  0.762540180000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 11    coordinates: [  0.250000000000000,  0.737459820000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 12    coordinates: [  0.237459820000000,  0.250000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.807786650000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.192213350000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.942213350000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.557786650000000 ]    mass: 22.989769    reduced_to: 8  - symbol: Se # 17    coordinates: [  0.864117870000000,  0.618048900000000,  0.846845970000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.381951100000000,  0.864117870000000,  0.153154030000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.118048900000000,  0.635882130000000,  0.653154030000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.135882130000000,  0.118048900000000,  0.403154030000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.864117870000000,  0.881951100000000,  0.403154030000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.635882130000000,  0.881951100000000,  0.346845970000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.881951100000000,  0.135882130000000,  0.596845970000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.118048900000000,  0.864117870000000,  0.596845970000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 25    coordinates: [  0.276395830000000,  0.983014770000000,  0.708864380000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.723604170000000,  0.016985230000000,  0.708864380000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 27    coordinates: [  0.516985230000000,  0.723604170000000,  0.458864380000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.983014770000000,  0.723604170000000,  0.291135620000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 29    coordinates: [  0.016985230000000,  0.276395830000000,  0.291135620000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.776395830000000,  0.016985230000000,  0.041135620000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 31    coordinates: [  0.723604170000000,  0.483014770000000,  0.541135620000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.983014770000000,  0.776395830000000,  0.958864380000000 ]    mass: 78.960000    reduced_to: 32  - symbol: Se # 33    coordinates: [  0.364117870000000,  0.118048900000000,  0.346845970000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 34    coordinates: [  0.881951100000000,  0.364117870000000,  0.653154030000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 35    coordinates: [  0.618048900000000,  0.135882130000000,  0.153154030000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 36    coordinates: [  0.635882130000000,  0.618048900000000,  0.903154030000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 37    coordinates: [  0.364117870000000,  0.381951100000000,  0.903154030000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 38    coordinates: [  0.135882130000000,  0.381951100000000,  0.846845970000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 39    coordinates: [  0.381951100000000,  0.635882130000000,  0.096845970000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 40    coordinates: [  0.618048900000000,  0.364117870000000,  0.096845970000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 41    coordinates: [  0.776395830000000,  0.483014770000000,  0.208864380000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 42    coordinates: [  0.223604170000000,  0.516985230000000,  0.208864380000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 43    coordinates: [  0.016985230000000,  0.223604170000000,  0.958864380000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 44    coordinates: [  0.483014770000000,  0.223604170000000,  0.791135620000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 45    coordinates: [  0.516985230000000,  0.776395830000000,  0.791135620000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 46    coordinates: [  0.276395830000000,  0.516985230000000,  0.541135620000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 47    coordinates: [  0.223604170000000,  0.983014770000000,  0.041135620000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 48    coordinates: [  0.483014770000000,  0.276395830000000,  0.458864380000000 ]    mass: 78.960000    reduced_to: 32displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0061623600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000300500000000,  0.0001612200000000, -0.0000382300000000 ]  - [   0.0000300500000000, -0.0001612200000000,  0.0000382300000000 ]  - [  -0.0003978400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000229900000000,  0.0003059800000000,  0.0002603300000000 ]  - [   0.0010569900000000,  0.0014036600000000, -0.0004787300000000 ]  - [   0.0001431600000000, -0.0006580000000000, -0.0006603600000000 ]  - [   0.0000774400000000, -0.0000649100000000,  0.0002559000000000 ]  - [   0.0002195400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003984000000000,  0.0001609500000000, -0.0002529200000000 ]  - [   0.0003984000000000, -0.0001609500000000,  0.0002529200000000 ]  - [  -0.0002750900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001431600000000,  0.0006580000000000,  0.0006603600000000 ]  - [   0.0000774400000000,  0.0000649100000000, -0.0002559000000000 ]  - [   0.0000229900000000, -0.0003059800000000, -0.0002603300000000 ]  - [   0.0010569900000000, -0.0014036600000000,  0.0004787300000000 ]  - [   0.0015557100000000, -0.0013128700000000,  0.0002842300000000 ]  - [   0.0003349600000000,  0.0008287300000000,  0.0002496500000000 ]  - [  -0.0003512300000000, -0.0017661600000000,  0.0003769600000000 ]  - [  -0.0007716600000000, -0.0003615800000000,  0.0002153000000000 ]  - [   0.0015557100000000,  0.0013128700000000, -0.0002842300000000 ]  - [  -0.0022835900000000, -0.0009283300000000,  0.0005407500000000 ]  - [   0.0005147400000000, -0.0008194600000000, -0.0003197600000000 ]  - [  -0.0003512300000000,  0.0017661600000000, -0.0003769600000000 ]  - 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