# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ad0e482d-1c71-4e75-b67d-01da1992ba32/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 Tl3PbI5 / P2_12_12_1 (19) / materials id 23380](https://mdr.nims.go.jp/datasets/f195f46d-1328-48c6-9951-ce5b32ec2a21)

## 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: "P2_12_12_1"  number: 19  Hall_symbol: "P 2ac 2ab"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.767582709999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.484259150000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.887108050000000 ] # c  points:  - symbol: I  # 1    coordinates: [  0.727660830000000,  0.654887910000000,  0.853848310000000 ]    mass: 126.904470  - symbol: I  # 2    coordinates: [  0.227660830000000,  0.845112090000000,  0.146151690000000 ]    mass: 126.904470  - symbol: I  # 3    coordinates: [  0.272339170000000,  0.154887910000000,  0.646151690000000 ]    mass: 126.904470  - symbol: I  # 4    coordinates: [  0.772339170000000,  0.345112090000000,  0.353848310000000 ]    mass: 126.904470  - symbol: I  # 5    coordinates: [  0.266409310000000,  0.287001550000000,  0.276730050000000 ]    mass: 126.904470  - symbol: I  # 6    coordinates: [  0.766409310000000,  0.212998450000000,  0.723269950000000 ]    mass: 126.904470  - symbol: I  # 7    coordinates: [  0.733590690000000,  0.787001550000000,  0.223269950000000 ]    mass: 126.904470  - symbol: I  # 8    coordinates: [  0.233590690000000,  0.712998450000000,  0.776730050000000 ]    mass: 126.904470  - symbol: I  # 9    coordinates: [  0.917204630000000,  0.854379980000000,  0.632807480000000 ]    mass: 126.904470  - symbol: I  # 10    coordinates: [  0.417204630000000,  0.645620020000000,  0.367192520000000 ]    mass: 126.904470  - symbol: I  # 11    coordinates: [  0.082795370000000,  0.354379980000000,  0.867192520000000 ]    mass: 126.904470  - symbol: I  # 12    coordinates: [  0.582795370000000,  0.145620020000000,  0.132807480000000 ]    mass: 126.904470  - symbol: I  # 13    coordinates: [  0.593076420000000,  0.560737230000000,  0.610330630000000 ]    mass: 126.904470  - symbol: I  # 14    coordinates: [  0.093076420000000,  0.939262770000000,  0.389669370000000 ]    mass: 126.904470  - symbol: I  # 15    coordinates: [  0.406923580000000,  0.060737230000000,  0.889669370000000 ]    mass: 126.904470  - symbol: I  # 16    coordinates: [  0.906923580000000,  0.439262770000000,  0.110330630000000 ]    mass: 126.904470  - symbol: I  # 17    coordinates: [  0.085796780000000,  0.497876240000000,  0.521801830000000 ]    mass: 126.904470  - symbol: I  # 18    coordinates: [  0.585796780000000,  0.002123760000000,  0.478198170000000 ]    mass: 126.904470  - symbol: I  # 19    coordinates: [  0.914203220000000,  0.997876240000000,  0.978198170000000 ]    mass: 126.904470  - symbol: I  # 20    coordinates: [  0.414203220000000,  0.502123760000000,  0.021801830000000 ]    mass: 126.904470  - symbol: Tl # 21    coordinates: [  0.779966930000000,  0.702372660000000,  0.444611160000000 ]    mass: 204.383300  - symbol: Tl # 22    coordinates: [  0.279966930000000,  0.797627340000000,  0.555388840000000 ]    mass: 204.383300  - symbol: Tl # 23    coordinates: [  0.220033070000000,  0.202372660000000,  0.055388840000000 ]    mass: 204.383300  - symbol: Tl # 24    coordinates: [  0.720033070000000,  0.297627340000000,  0.944611160000000 ]    mass: 204.383300  - symbol: Tl # 25    coordinates: [  0.926694630000000,  0.168246210000000,  0.524968890000000 ]    mass: 204.383300  - symbol: Tl # 26    coordinates: [  0.426694630000000,  0.331753790000000,  0.475031110000000 ]    mass: 204.383300  - symbol: Tl # 27    coordinates: [  0.073305370000000,  0.668246210000000,  0.975031110000000 ]    mass: 204.383300  - symbol: Tl # 28    coordinates: [  0.573305370000000,  0.831753790000000,  0.024968890000000 ]    mass: 204.383300  - symbol: Tl # 29    coordinates: [  0.941139630000000,  0.096726740000000,  0.210719770000000 ]    mass: 204.383300  - symbol: Tl # 30    coordinates: [  0.441139630000000,  0.403273260000000,  0.789280230000000 ]    mass: 204.383300  - symbol: Tl # 31    coordinates: [  0.058860370000000,  0.596726740000000,  0.289280230000000 ]    mass: 204.383300  - symbol: Tl # 32    coordinates: [  0.558860370000000,  0.903273260000000,  0.710719770000000 ]    mass: 204.383300  - symbol: Pb # 33    coordinates: [  0.572846160000000,  0.459595680000000,  0.205972540000000 ]    mass: 207.200000  - symbol: Pb # 34    coordinates: [  0.072846160000000,  0.040404320000000,  0.794027460000000 ]    mass: 207.200000  - symbol: Pb # 35    coordinates: [  0.427153840000000,  0.959595680000000,  0.294027460000000 ]    mass: 207.200000  - symbol: Pb # 36    coordinates: [  0.927153840000000,  0.540404320000000,  0.705972540000000 ]    mass: 207.200000  reciprocal_lattice: # without 2pi  - [     0.114056523112059,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.105437861216603,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.062944117762200 ] # c*unit_cell:  lattice:  - [     8.767582709999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.484259150000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.887108050000000 ] # c  points:  - symbol: I  # 1    coordinates: [  0.727660830000000,  0.654887910000000,  0.853848310000000 ]    mass: 126.904470    reduced_to: 1  - symbol: I  # 2    coordinates: [  0.227660830000000,  0.845112090000000,  0.146151690000000 ]    mass: 126.904470    reduced_to: 2  - symbol: I  # 3    coordinates: [  0.272339170000000,  0.154887910000000,  0.646151690000000 ]    mass: 126.904470    reduced_to: 3  - symbol: I  # 4    coordinates: [  0.772339170000000,  0.345112090000000,  0.353848310000000 ]    mass: 126.904470    reduced_to: 4  - symbol: I  # 5    coordinates: [  0.266409310000000,  0.287001550000000,  0.276730050000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 6    coordinates: [  0.766409310000000,  0.212998450000000,  0.723269950000000 ]    mass: 126.904470    reduced_to: 6  - symbol: I  # 7    coordinates: [  0.733590690000000,  0.787001550000000,  0.223269950000000 ]    mass: 126.904470    reduced_to: 7  - symbol: I  # 8    coordinates: [  0.233590690000000,  0.712998450000000,  0.776730050000000 ]    mass: 126.904470    reduced_to: 8  - symbol: I  # 9    coordinates: [  0.917204630000000,  0.854379980000000,  0.632807480000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 10    coordinates: [  0.417204630000000,  0.645620020000000,  0.367192520000000 ]    mass: 126.904470    reduced_to: 10  - symbol: I  # 11    coordinates: [  0.082795370000000,  0.354379980000000,  0.867192520000000 ]    mass: 126.904470    reduced_to: 11  - symbol: I  # 12    coordinates: [  0.582795370000000,  0.145620020000000,  0.132807480000000 ]    mass: 126.904470    reduced_to: 12  - symbol: I  # 13    coordinates: [  0.593076420000000,  0.560737230000000,  0.610330630000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 14    coordinates: [  0.093076420000000,  0.939262770000000,  0.389669370000000 ]    mass: 126.904470    reduced_to: 14  - symbol: I  # 15    coordinates: [  0.406923580000000,  0.060737230000000,  0.889669370000000 ]    mass: 126.904470    reduced_to: 15  - symbol: I  # 16    coordinates: [  0.906923580000000,  0.439262770000000,  0.110330630000000 ]    mass: 126.904470    reduced_to: 16  - symbol: I  # 17    coordinates: [  0.085796780000000,  0.497876240000000,  0.521801830000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 18    coordinates: [  0.585796780000000,  0.002123760000000,  0.478198170000000 ]    mass: 126.904470    reduced_to: 18  - symbol: I  # 19    coordinates: [  0.914203220000000,  0.997876240000000,  0.978198170000000 ]    mass: 126.904470    reduced_to: 19  - symbol: I  # 20    coordinates: [  0.414203220000000,  0.502123760000000,  0.021801830000000 ]    mass: 126.904470    reduced_to: 20  - symbol: Tl # 21    coordinates: [  0.779966930000000,  0.702372660000000,  0.444611160000000 ]    mass: 204.383300    reduced_to: 21  - symbol: Tl # 22    coordinates: [  0.279966930000000,  0.797627340000000,  0.555388840000000 ]    mass: 204.383300    reduced_to: 22  - symbol: Tl # 23    coordinates: [  0.220033070000000,  0.202372660000000,  0.055388840000000 ]    mass: 204.383300    reduced_to: 23  - symbol: Tl # 24    coordinates: [  0.720033070000000,  0.297627340000000,  0.944611160000000 ]    mass: 204.383300    reduced_to: 24  - symbol: Tl # 25    coordinates: [  0.926694630000000,  0.168246210000000,  0.524968890000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 26    coordinates: [  0.426694630000000,  0.331753790000000,  0.475031110000000 ]    mass: 204.383300    reduced_to: 26  - symbol: Tl # 27    coordinates: [  0.073305370000000,  0.668246210000000,  0.975031110000000 ]    mass: 204.383300    reduced_to: 27  - symbol: Tl # 28    coordinates: [  0.573305370000000,  0.831753790000000,  0.024968890000000 ]    mass: 204.383300    reduced_to: 28  - symbol: Tl # 29    coordinates: [  0.941139630000000,  0.096726740000000,  0.210719770000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 30    coordinates: [  0.441139630000000,  0.403273260000000,  0.789280230000000 ]    mass: 204.383300    reduced_to: 30  - symbol: Tl # 31    coordinates: [  0.058860370000000,  0.596726740000000,  0.289280230000000 ]    mass: 204.383300    reduced_to: 31  - symbol: Tl # 32    coordinates: [  0.558860370000000,  0.903273260000000,  0.710719770000000 ]    mass: 204.383300    reduced_to: 32  - symbol: Pb # 33    coordinates: [  0.572846160000000,  0.459595680000000,  0.205972540000000 ]    mass: 207.200000    reduced_to: 33  - symbol: Pb # 34    coordinates: [  0.072846160000000,  0.040404320000000,  0.794027460000000 ]    mass: 207.200000    reduced_to: 34  - symbol: Pb # 35    coordinates: [  0.427153840000000,  0.959595680000000,  0.294027460000000 ]    mass: 207.200000    reduced_to: 35  - symbol: Pb # 36    coordinates: [  0.927153840000000,  0.540404320000000,  0.705972540000000 ]    mass: 207.200000    reduced_to: 36supercell:  lattice:  - [    17.535165419999998,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    18.968518299999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.887108050000000 ] # c  points:  - symbol: I  # 1    coordinates: [  0.363830415000000,  0.327443955000000,  0.853848310000000 ]    mass: 126.904470    reduced_to: 1  - symbol: I  # 2    coordinates: [  0.863830415000000,  0.327443955000000,  0.853848310000000 ]    mass: 126.904470    reduced_to: 1  - symbol: I  # 3    coordinates: [  0.363830415000000,  0.827443955000000,  0.853848310000000 ]    mass: 126.904470    reduced_to: 1  - symbol: I  # 4    coordinates: [  0.863830415000000,  0.827443955000000,  0.853848310000000 ]    mass: 126.904470    reduced_to: 1  - symbol: I  # 5    coordinates: [  0.113830415000000,  0.422556045000000,  0.146151690000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 6    coordinates: [  0.613830415000000,  0.422556045000000,  0.146151690000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 7    coordinates: [  0.113830415000000,  0.922556045000000,  0.146151690000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 8    coordinates: [  0.613830415000000,  0.922556045000000,  0.146151690000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 9    coordinates: [  0.136169585000000,  0.077443955000000,  0.646151690000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 10    coordinates: [  0.636169585000000,  0.077443955000000,  0.646151690000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 11    coordinates: [  0.136169585000000,  0.577443955000000,  0.646151690000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 12    coordinates: [  0.636169585000000,  0.577443955000000,  0.646151690000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 13    coordinates: [  0.386169585000000,  0.172556045000000,  0.353848310000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 14    coordinates: [  0.886169585000000,  0.172556045000000,  0.353848310000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 15    coordinates: [  0.386169585000000,  0.672556045000000,  0.353848310000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 16    coordinates: [  0.886169585000000,  0.672556045000000,  0.353848310000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 17    coordinates: [  0.133204655000000,  0.143500775000000,  0.276730050000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 18    coordinates: [  0.633204655000000,  0.143500775000000,  0.276730050000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 19    coordinates: [  0.133204655000000,  0.643500775000000,  0.276730050000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 20    coordinates: [  0.633204655000000,  0.643500775000000,  0.276730050000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 21    coordinates: [  0.383204655000000,  0.106499225000000,  0.723269950000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 22    coordinates: [  0.883204655000000,  0.106499225000000,  0.723269950000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 23    coordinates: [  0.383204655000000,  0.606499225000000,  0.723269950000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 24    coordinates: [  0.883204655000000,  0.606499225000000,  0.723269950000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 25    coordinates: [  0.366795345000000,  0.393500775000000,  0.223269950000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 26    coordinates: [  0.866795345000000,  0.393500775000000,  0.223269950000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 27    coordinates: [  0.366795345000000,  0.893500775000000,  0.223269950000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 28    coordinates: [  0.866795345000000,  0.893500775000000,  0.223269950000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 29    coordinates: [  0.116795345000000,  0.356499225000000,  0.776730050000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 30    coordinates: [  0.616795345000000,  0.356499225000000,  0.776730050000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 31    coordinates: [  0.116795345000000,  0.856499225000000,  0.776730050000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 32    coordinates: [  0.616795345000000,  0.856499225000000,  0.776730050000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 33    coordinates: [  0.458602315000000,  0.427189990000000,  0.632807480000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 34    coordinates: [  0.958602315000000,  0.427189990000000,  0.632807480000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 35    coordinates: [  0.458602315000000,  0.927189990000000,  0.632807480000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 36    coordinates: [  0.958602315000000,  0.927189990000000,  0.632807480000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 37    coordinates: [  0.208602315000000,  0.322810010000000,  0.367192520000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 38    coordinates: [  0.708602315000000,  0.322810010000000,  0.367192520000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 39    coordinates: [  0.208602315000000,  0.822810010000000,  0.367192520000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 40    coordinates: [  0.708602315000000,  0.822810010000000,  0.367192520000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 41    coordinates: [  0.041397685000000,  0.177189990000000,  0.867192520000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 42    coordinates: [  0.541397685000000,  0.177189990000000,  0.867192520000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 43    coordinates: [  0.041397685000000,  0.677189990000000,  0.867192520000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 44    coordinates: [  0.541397685000000,  0.677189990000000,  0.867192520000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 45    coordinates: [  0.291397685000000,  0.072810010000000,  0.132807480000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 46    coordinates: [  0.791397685000000,  0.072810010000000,  0.132807480000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 47    coordinates: [  0.291397685000000,  0.572810010000000,  0.132807480000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 48    coordinates: [  0.791397685000000,  0.572810010000000,  0.132807480000000 ]    mass: 126.904470    reduced_to: 45  - 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