# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1e1a05ce-48bc-4a84-a9e9-524f82d2945d/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 Y2InCl7 / Pnma (62) / materials id 29304](https://mdr.nims.go.jp/datasets/4ffea56a-bed8-4eea-9285-9785361b22b0)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    12.622446800000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.823694640000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.500753619999999 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.373305470000000,  0.491914330000000,  0.452882660000000 ]    mass: 35.453000  - symbol: Cl # 2    coordinates: [  0.626694530000000,  0.991914330000000,  0.547117340000000 ]    mass: 35.453000  - symbol: Cl # 3    coordinates: [  0.126694530000000,  0.508085670000000,  0.952882660000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.873305470000000,  0.008085670000000,  0.047117340000000 ]    mass: 35.453000  - symbol: Cl # 5    coordinates: [  0.626694530000000,  0.508085670000000,  0.547117340000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.373305470000000,  0.008085670000000,  0.452882660000000 ]    mass: 35.453000  - symbol: Cl # 7    coordinates: [  0.873305470000000,  0.491914330000000,  0.047117340000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.126694530000000,  0.991914330000000,  0.952882660000000 ]    mass: 35.453000  - symbol: Cl # 9    coordinates: [  0.115814410000000,  0.509919760000000,  0.413516910000000 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.884185590000000,  0.009919760000000,  0.586483090000000 ]    mass: 35.453000  - symbol: Cl # 11    coordinates: [  0.384185590000000,  0.490080240000000,  0.913516910000000 ]    mass: 35.453000  - symbol: Cl # 12    coordinates: [  0.615814410000000,  0.990080240000000,  0.086483090000000 ]    mass: 35.453000  - symbol: Cl # 13    coordinates: [  0.395419350000000,  0.750000000000000,  0.681347220000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.604580650000000,  0.250000000000000,  0.318652780000000 ]    mass: 35.453000  - symbol: Cl # 15    coordinates: [  0.104580650000000,  0.250000000000000,  0.181347220000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.895419350000000,  0.750000000000000,  0.818652780000000 ]    mass: 35.453000  - symbol: Cl # 17    coordinates: [  0.169167180000000,  0.995781560000000,  0.685984850000000 ]    mass: 35.453000  - symbol: Cl # 18    coordinates: [  0.830832820000000,  0.495781560000000,  0.314015150000000 ]    mass: 35.453000  - symbol: Cl # 19    coordinates: [  0.330832820000000,  0.004218440000000,  0.185984850000000 ]    mass: 35.453000  - symbol: Cl # 20    coordinates: [  0.669167180000000,  0.504218440000000,  0.814015150000000 ]    mass: 35.453000  - symbol: Cl # 21    coordinates: [  0.830832820000000,  0.004218440000000,  0.314015150000000 ]    mass: 35.453000  - symbol: Cl # 22    coordinates: [  0.169167180000000,  0.504218440000000,  0.685984850000000 ]    mass: 35.453000  - symbol: Cl # 23    coordinates: [  0.669167180000000,  0.995781560000000,  0.814015150000000 ]    mass: 35.453000  - symbol: Cl # 24    coordinates: [  0.330832820000000,  0.495781560000000,  0.185984850000000 ]    mass: 35.453000  - symbol: Cl # 25    coordinates: [  0.384185590000000,  0.009919760000000,  0.913516910000000 ]    mass: 35.453000  - symbol: Cl # 26    coordinates: [  0.615814410000000,  0.509919760000000,  0.086483090000000 ]    mass: 35.453000  - symbol: Cl # 27    coordinates: [  0.115814410000000,  0.990080240000000,  0.413516910000000 ]    mass: 35.453000  - symbol: Cl # 28    coordinates: [  0.884185590000000,  0.490080240000000,  0.586483090000000 ]    mass: 35.453000  - symbol: Y  # 29    coordinates: [  0.735892640000000,  0.750000000000000,  0.967406020000000 ]    mass: 88.905850  - symbol: Y  # 30    coordinates: [  0.264107360000000,  0.250000000000000,  0.032593980000000 ]    mass: 88.905850  - symbol: Y  # 31    coordinates: [  0.764107360000000,  0.250000000000000,  0.467406020000000 ]    mass: 88.905850  - symbol: Y  # 32    coordinates: [  0.235892640000000,  0.750000000000000,  0.532593980000000 ]    mass: 88.905850  - symbol: Y  # 33    coordinates: [  0.746505410000000,  0.750000000000000,  0.664993380000000 ]    mass: 88.905850  - symbol: Y  # 34    coordinates: [  0.253494590000000,  0.250000000000000,  0.335006620000000 ]    mass: 88.905850  - symbol: Y  # 35    coordinates: [  0.753494590000000,  0.250000000000000,  0.164993380000000 ]    mass: 88.905850  - symbol: Y  # 36    coordinates: [  0.246505410000000,  0.750000000000000,  0.835006620000000 ]    mass: 88.905850  - symbol: In # 37    coordinates: [  0.526370100000000,  0.750000000000000,  0.292441000000000 ]    mass: 114.818000  - symbol: In # 38    coordinates: [  0.473629900000000,  0.250000000000000,  0.707559000000000 ]    mass: 114.818000  - symbol: In # 39    coordinates: [  0.973629900000000,  0.250000000000000,  0.792441000000000 ]    mass: 114.818000  - symbol: In # 40    coordinates: [  0.026370100000000,  0.750000000000000,  0.207559000000000 ]    mass: 114.818000  reciprocal_lattice: # without 2pi  - [     0.079223942540205,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.146548175549661,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.079995177122769 ] # c*unit_cell:  lattice:  - [    12.622446800000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.823694640000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.500753619999999 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.373305470000000,  0.491914330000000,  0.452882660000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.626694530000000,  0.991914330000000,  0.547117340000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.126694530000000,  0.508085670000000,  0.952882660000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.873305470000000,  0.008085670000000,  0.047117340000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.626694530000000,  0.508085670000000,  0.547117340000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.373305470000000,  0.008085670000000,  0.452882660000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.873305470000000,  0.491914330000000,  0.047117340000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.126694530000000,  0.991914330000000,  0.952882660000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.115814410000000,  0.509919760000000,  0.413516910000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.884185590000000,  0.009919760000000,  0.586483090000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.384185590000000,  0.490080240000000,  0.913516910000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.615814410000000,  0.990080240000000,  0.086483090000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.395419350000000,  0.750000000000000,  0.681347220000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.604580650000000,  0.250000000000000,  0.318652780000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.104580650000000,  0.250000000000000,  0.181347220000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.895419350000000,  0.750000000000000,  0.818652780000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 17    coordinates: [  0.169167180000000,  0.995781560000000,  0.685984850000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.830832820000000,  0.495781560000000,  0.314015150000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.330832820000000,  0.004218440000000,  0.185984850000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.669167180000000,  0.504218440000000,  0.814015150000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 21    coordinates: [  0.830832820000000,  0.004218440000000,  0.314015150000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.169167180000000,  0.504218440000000,  0.685984850000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 23    coordinates: [  0.669167180000000,  0.995781560000000,  0.814015150000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 24    coordinates: [  0.330832820000000,  0.495781560000000,  0.185984850000000 ]    mass: 35.453000    reduced_to: 24  - symbol: Cl # 25    coordinates: [  0.384185590000000,  0.009919760000000,  0.913516910000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.615814410000000,  0.509919760000000,  0.086483090000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 27    coordinates: [  0.115814410000000,  0.990080240000000,  0.413516910000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 28    coordinates: [  0.884185590000000,  0.490080240000000,  0.586483090000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Y  # 29    coordinates: [  0.735892640000000,  0.750000000000000,  0.967406020000000 ]    mass: 88.905850    reduced_to: 29  - symbol: Y  # 30    coordinates: [  0.264107360000000,  0.250000000000000,  0.032593980000000 ]    mass: 88.905850    reduced_to: 30  - symbol: Y  # 31    coordinates: [  0.764107360000000,  0.250000000000000,  0.467406020000000 ]    mass: 88.905850    reduced_to: 31  - symbol: Y  # 32    coordinates: [  0.235892640000000,  0.750000000000000,  0.532593980000000 ]    mass: 88.905850    reduced_to: 32  - symbol: Y  # 33    coordinates: [  0.746505410000000,  0.750000000000000,  0.664993380000000 ]    mass: 88.905850    reduced_to: 33  - symbol: Y  # 34    coordinates: [  0.253494590000000,  0.250000000000000,  0.335006620000000 ]    mass: 88.905850    reduced_to: 34  - symbol: Y  # 35    coordinates: [  0.753494590000000,  0.250000000000000,  0.164993380000000 ]    mass: 88.905850    reduced_to: 35  - symbol: Y  # 36    coordinates: [  0.246505410000000,  0.750000000000000,  0.835006620000000 ]    mass: 88.905850    reduced_to: 36  - symbol: In # 37    coordinates: [  0.526370100000000,  0.750000000000000,  0.292441000000000 ]    mass: 114.818000    reduced_to: 37  - symbol: In # 38    coordinates: [  0.473629900000000,  0.250000000000000,  0.707559000000000 ]    mass: 114.818000    reduced_to: 38  - symbol: In # 39    coordinates: [  0.973629900000000,  0.250000000000000,  0.792441000000000 ]    mass: 114.818000    reduced_to: 39  - symbol: In # 40    coordinates: [  0.026370100000000,  0.750000000000000,  0.207559000000000 ]    mass: 114.818000    reduced_to: 40supercell:  lattice:  - [    12.622446800000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.647389280000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.500753619999999 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.373305470000000,  0.245957165000000,  0.452882660000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.373305470000000,  0.745957165000000,  0.452882660000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 3    coordinates: [  0.626694530000000,  0.495957165000000,  0.547117340000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.626694530000000,  0.995957165000000,  0.547117340000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 5    coordinates: [  0.126694530000000,  0.254042835000000,  0.952882660000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.126694530000000,  0.754042835000000,  0.952882660000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 7    coordinates: [  0.873305470000000,  0.004042835000000,  0.047117340000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.873305470000000,  0.504042835000000,  0.047117340000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 9    coordinates: [  0.626694530000000,  0.254042835000000,  0.547117340000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.626694530000000,  0.754042835000000,  0.547117340000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 11    coordinates: [  0.373305470000000,  0.004042835000000,  0.452882660000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.373305470000000,  0.504042835000000,  0.452882660000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 13    coordinates: [  0.873305470000000,  0.245957165000000,  0.047117340000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.873305470000000,  0.745957165000000,  0.047117340000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 15    coordinates: [  0.126694530000000,  0.495957165000000,  0.952882660000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.126694530000000,  0.995957165000000,  0.952882660000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 17    coordinates: [  0.115814410000000,  0.254959880000000,  0.413516910000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.115814410000000,  0.754959880000000,  0.413516910000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 19    coordinates: [  0.884185590000000,  0.004959880000000,  0.586483090000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.884185590000000,  0.504959880000000,  0.586483090000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 21    coordinates: [  0.384185590000000,  0.245040120000000,  0.913516910000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.384185590000000,  0.745040120000000,  0.913516910000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 23    coordinates: [  0.615814410000000,  0.495040120000000,  0.086483090000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 24    coordinates: [  0.615814410000000,  0.995040120000000,  0.086483090000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 25    coordinates: [  0.395419350000000,  0.375000000000000,  0.681347220000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.395419350000000,  0.875000000000000,  0.681347220000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 27    coordinates: [  0.604580650000000,  0.125000000000000,  0.318652780000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 28    coordinates: [  0.604580650000000,  0.625000000000000,  0.318652780000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 29    coordinates: [  0.104580650000000,  0.125000000000000,  0.181347220000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.104580650000000,  0.625000000000000,  0.181347220000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 31    coordinates: [  0.895419350000000,  0.375000000000000,  0.818652780000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.895419350000000,  0.875000000000000,  0.818652780000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 33    coordinates: [  0.169167180000000,  0.497890780000000,  0.685984850000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 34    coordinates: [  0.169167180000000,  0.997890780000000,  0.685984850000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 35    coordinates: [  0.830832820000000,  0.247890780000000,  0.314015150000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 36    coordinates: [  0.830832820000000,  0.747890780000000,  0.314015150000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 37    coordinates: [  0.330832820000000,  0.002109220000000,  0.185984850000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.330832820000000,  0.502109220000000,  0.185984850000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 39    coordinates: [  0.669167180000000,  0.252109220000000,  0.814015150000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 40    coordinates: [  0.669167180000000,  0.752109220000000,  0.814015150000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 41    coordinates: [  0.830832820000000,  0.002109220000000,  0.314015150000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 42    coordinates: [  0.830832820000000,  0.502109220000000,  0.314015150000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 43    coordinates: [  0.169167180000000,  0.252109220000000,  0.685984850000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 44    coordinates: [  0.169167180000000,  0.752109220000000,  0.685984850000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 45    coordinates: [  0.669167180000000,  0.497890780000000,  0.814015150000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 46    coordinates: [  0.669167180000000,  0.997890780000000,  0.814015150000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 47    coordinates: [  0.330832820000000,  0.247890780000000,  0.185984850000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 48    coordinates: [  0.330832820000000,  0.747890780000000,  0.185984850000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 49    coordinates: [  0.384185590000000,  0.004959880000000,  0.913516910000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 50    coordinates: [  0.384185590000000,  0.504959880000000,  0.913516910000000 ]    mass: 35.453000    reduced_to: 49  - 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