# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/345a743a-8941-4976-9e63-3eef746eaac8/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 TlNO3 / Pnma (62) / materials id 5915](https://mdr.nims.go.jp/datasets/ab5e8a9b-5dcb-4cb1-98b8-de616eed736c)

## 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,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    12.129359089999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.874647310000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.173398360000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.862491920000000,  0.250000000000000,  0.663647730000000 ]    mass: 14.006700  - symbol: N  # 2    coordinates: [  0.637508080000000,  0.750000000000000,  0.163647730000000 ]    mass: 14.006700  - symbol: N  # 3    coordinates: [  0.137508080000000,  0.750000000000000,  0.336352270000000 ]    mass: 14.006700  - symbol: N  # 4    coordinates: [  0.362491920000000,  0.250000000000000,  0.836352270000000 ]    mass: 14.006700  - symbol: N  # 5    coordinates: [  0.890880540000000,  0.750000000000000,  0.731063420000000 ]    mass: 14.006700  - symbol: N  # 6    coordinates: [  0.609119460000000,  0.250000000000000,  0.231063420000000 ]    mass: 14.006700  - symbol: N  # 7    coordinates: [  0.109119460000000,  0.250000000000000,  0.268936580000000 ]    mass: 14.006700  - symbol: N  # 8    coordinates: [  0.390880540000000,  0.750000000000000,  0.768936580000000 ]    mass: 14.006700  - symbol: O  # 9    coordinates: [  0.322941790000000,  0.250000000000000,  0.648248140000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.177058210000000,  0.750000000000000,  0.148248140000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.677058210000000,  0.750000000000000,  0.351751860000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.822941790000000,  0.250000000000000,  0.851751860000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.464276650000000,  0.250000000000000,  0.871847220000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.035723350000000,  0.750000000000000,  0.371847220000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.535723350000000,  0.750000000000000,  0.128152780000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.964276650000000,  0.250000000000000,  0.628152780000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.356318310000000,  0.889536350000000,  0.840276040000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.143681690000000,  0.110463650000000,  0.340276040000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.643681690000000,  0.389536350000000,  0.159723960000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.856318310000000,  0.610463650000000,  0.659723960000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.643681690000000,  0.110463650000000,  0.159723960000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.856318310000000,  0.889536350000000,  0.659723960000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.356318310000000,  0.610463650000000,  0.840276040000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.143681690000000,  0.389536350000000,  0.340276040000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.463093220000000,  0.750000000000000,  0.617734810000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.036906780000000,  0.250000000000000,  0.117734810000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.536906780000000,  0.250000000000000,  0.382265190000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.963093220000000,  0.750000000000000,  0.882265190000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.295843340000000,  0.250000000000000,  0.997419160000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.204156660000000,  0.750000000000000,  0.497419160000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.704156660000000,  0.750000000000000,  0.002580840000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.795843340000000,  0.250000000000000,  0.502580840000000 ]    mass: 15.999400  - symbol: Tl # 33    coordinates: [  0.372047150000000,  0.994495880000000,  0.296597970000000 ]    mass: 204.383300  - symbol: Tl # 34    coordinates: [  0.127952850000000,  0.005504120000000,  0.796597970000000 ]    mass: 204.383300  - symbol: Tl # 35    coordinates: [  0.627952850000000,  0.494495880000000,  0.703402030000000 ]    mass: 204.383300  - symbol: Tl # 36    coordinates: [  0.872047150000000,  0.505504120000000,  0.203402030000000 ]    mass: 204.383300  - symbol: Tl # 37    coordinates: [  0.627952850000000,  0.005504120000000,  0.703402030000000 ]    mass: 204.383300  - symbol: Tl # 38    coordinates: [  0.872047150000000,  0.994495880000000,  0.203402030000000 ]    mass: 204.383300  - symbol: Tl # 39    coordinates: [  0.372047150000000,  0.505504120000000,  0.296597970000000 ]    mass: 204.383300  - symbol: Tl # 40    coordinates: [  0.127952850000000,  0.494495880000000,  0.796597970000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [     0.082444586938188,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.126989814353984,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.161985334767867 ] # c*unit_cell:  lattice:  - [    12.129359089999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.874647310000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.173398360000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.862491920000000,  0.250000000000000,  0.663647730000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.637508080000000,  0.750000000000000,  0.163647730000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 3    coordinates: [  0.137508080000000,  0.750000000000000,  0.336352270000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 4    coordinates: [  0.362491920000000,  0.250000000000000,  0.836352270000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 5    coordinates: [  0.890880540000000,  0.750000000000000,  0.731063420000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 6    coordinates: [  0.609119460000000,  0.250000000000000,  0.231063420000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 7    coordinates: [  0.109119460000000,  0.250000000000000,  0.268936580000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 8    coordinates: [  0.390880540000000,  0.750000000000000,  0.768936580000000 ]    mass: 14.006700    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.322941790000000,  0.250000000000000,  0.648248140000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.177058210000000,  0.750000000000000,  0.148248140000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.677058210000000,  0.750000000000000,  0.351751860000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.822941790000000,  0.250000000000000,  0.851751860000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.464276650000000,  0.250000000000000,  0.871847220000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.035723350000000,  0.750000000000000,  0.371847220000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.535723350000000,  0.750000000000000,  0.128152780000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.964276650000000,  0.250000000000000,  0.628152780000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.356318310000000,  0.889536350000000,  0.840276040000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.143681690000000,  0.110463650000000,  0.340276040000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.643681690000000,  0.389536350000000,  0.159723960000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.856318310000000,  0.610463650000000,  0.659723960000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.643681690000000,  0.110463650000000,  0.159723960000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.856318310000000,  0.889536350000000,  0.659723960000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.356318310000000,  0.610463650000000,  0.840276040000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.143681690000000,  0.389536350000000,  0.340276040000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.463093220000000,  0.750000000000000,  0.617734810000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.036906780000000,  0.250000000000000,  0.117734810000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.536906780000000,  0.250000000000000,  0.382265190000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.963093220000000,  0.750000000000000,  0.882265190000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.295843340000000,  0.250000000000000,  0.997419160000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.204156660000000,  0.750000000000000,  0.497419160000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.704156660000000,  0.750000000000000,  0.002580840000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.795843340000000,  0.250000000000000,  0.502580840000000 ]    mass: 15.999400    reduced_to: 32  - symbol: Tl # 33    coordinates: [  0.372047150000000,  0.994495880000000,  0.296597970000000 ]    mass: 204.383300    reduced_to: 33  - symbol: Tl # 34    coordinates: [  0.127952850000000,  0.005504120000000,  0.796597970000000 ]    mass: 204.383300    reduced_to: 34  - symbol: Tl # 35    coordinates: [  0.627952850000000,  0.494495880000000,  0.703402030000000 ]    mass: 204.383300    reduced_to: 35  - symbol: Tl # 36    coordinates: [  0.872047150000000,  0.505504120000000,  0.203402030000000 ]    mass: 204.383300    reduced_to: 36  - symbol: Tl # 37    coordinates: [  0.627952850000000,  0.005504120000000,  0.703402030000000 ]    mass: 204.383300    reduced_to: 37  - symbol: Tl # 38    coordinates: [  0.872047150000000,  0.994495880000000,  0.203402030000000 ]    mass: 204.383300    reduced_to: 38  - symbol: Tl # 39    coordinates: [  0.372047150000000,  0.505504120000000,  0.296597970000000 ]    mass: 204.383300    reduced_to: 39  - symbol: Tl # 40    coordinates: [  0.127952850000000,  0.494495880000000,  0.796597970000000 ]    mass: 204.383300    reduced_to: 40supercell:  lattice:  - [    12.129359089999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.874647310000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.346796720000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.862491920000000,  0.250000000000000,  0.331823865000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.862491920000000,  0.250000000000000,  0.831823865000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 3    coordinates: [  0.637508080000000,  0.750000000000000,  0.081823865000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 4    coordinates: [  0.637508080000000,  0.750000000000000,  0.581823865000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 5    coordinates: [  0.137508080000000,  0.750000000000000,  0.168176135000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 6    coordinates: [  0.137508080000000,  0.750000000000000,  0.668176135000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 7    coordinates: [  0.362491920000000,  0.250000000000000,  0.418176135000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 8    coordinates: [  0.362491920000000,  0.250000000000000,  0.918176135000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 9    coordinates: [  0.890880540000000,  0.750000000000000,  0.365531710000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 10    coordinates: [  0.890880540000000,  0.750000000000000,  0.865531710000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 11    coordinates: [  0.609119460000000,  0.250000000000000,  0.115531710000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 12    coordinates: [  0.609119460000000,  0.250000000000000,  0.615531710000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 13    coordinates: [  0.109119460000000,  0.250000000000000,  0.134468290000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 14    coordinates: [  0.109119460000000,  0.250000000000000,  0.634468290000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 15    coordinates: [  0.390880540000000,  0.750000000000000,  0.384468290000000 ]    mass: 14.006700    reduced_to: 15  - symbol: N  # 16    coordinates: [  0.390880540000000,  0.750000000000000,  0.884468290000000 ]    mass: 14.006700    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.322941790000000,  0.250000000000000,  0.324124070000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.322941790000000,  0.250000000000000,  0.824124070000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.177058210000000,  0.750000000000000,  0.074124070000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.177058210000000,  0.750000000000000,  0.574124070000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.677058210000000,  0.750000000000000,  0.175875930000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.677058210000000,  0.750000000000000,  0.675875930000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.822941790000000,  0.250000000000000,  0.425875930000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.822941790000000,  0.250000000000000,  0.925875930000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.464276650000000,  0.250000000000000,  0.435923610000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.464276650000000,  0.250000000000000,  0.935923610000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.035723350000000,  0.750000000000000,  0.185923610000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.035723350000000,  0.750000000000000,  0.685923610000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.535723350000000,  0.750000000000000,  0.064076390000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.535723350000000,  0.750000000000000,  0.564076390000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.964276650000000,  0.250000000000000,  0.314076390000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.964276650000000,  0.250000000000000,  0.814076390000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.356318310000000,  0.889536350000000,  0.420138020000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.356318310000000,  0.889536350000000,  0.920138020000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.143681690000000,  0.110463650000000,  0.170138020000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.143681690000000,  0.110463650000000,  0.670138020000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.643681690000000,  0.389536350000000,  0.079861980000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.643681690000000,  0.389536350000000,  0.579861980000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.856318310000000,  0.610463650000000,  0.329861980000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.856318310000000,  0.610463650000000,  0.829861980000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.643681690000000,  0.110463650000000,  0.079861980000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.643681690000000,  0.110463650000000,  0.579861980000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.856318310000000,  0.889536350000000,  0.329861980000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.856318310000000,  0.889536350000000,  0.829861980000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.356318310000000,  0.610463650000000,  0.420138020000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.356318310000000,  0.610463650000000,  0.920138020000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.143681690000000,  0.389536350000000,  0.170138020000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.143681690000000,  0.389536350000000,  0.670138020000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.463093220000000,  0.750000000000000,  0.308867405000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.463093220000000,  0.750000000000000,  0.808867405000000 ]    mass: 15.999400    reduced_to: 49  - 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