# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e051fa5e-c4d8-455f-b780-0675ad29aaa3/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 TlBi(PSe3)2 / P2_1/c (14) / materials id 567917](https://mdr.nims.go.jp/datasets/aa3481c5-b165-46a9-9c5b-7ed70103d799)

## 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_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    12.200020510000000,     0.000000000000000,    -0.020680680000000 ] # a  - [     0.000000000000000,     7.480527400000000,     0.000000000000000 ] # b  - [    -3.049169240000000,     0.000000000000000,    22.536447670000001 ] # c  points:  - symbol: Tl # 1    coordinates: [  0.157178040000000,  0.421103680000000,  0.077599060000000 ]    mass: 204.383300  - symbol: Tl # 2    coordinates: [  0.842821960000000,  0.578896320000000,  0.922400940000000 ]    mass: 204.383300  - symbol: Tl # 3    coordinates: [  0.157178040000000,  0.078896320000000,  0.577599060000000 ]    mass: 204.383300  - symbol: Tl # 4    coordinates: [  0.842821960000000,  0.921103680000000,  0.422400940000000 ]    mass: 204.383300  - symbol: Tl # 5    coordinates: [  0.084270860000000,  0.908096250000000,  0.175790050000000 ]    mass: 204.383300  - symbol: Tl # 6    coordinates: [  0.915729140000000,  0.408096250000000,  0.324209950000000 ]    mass: 204.383300  - symbol: Tl # 7    coordinates: [  0.915729140000000,  0.091903750000000,  0.824209950000000 ]    mass: 204.383300  - symbol: Tl # 8    coordinates: [  0.084270860000000,  0.591903750000000,  0.675790050000000 ]    mass: 204.383300  - symbol: Bi # 9    coordinates: [  0.303619810000000,  0.857283940000000,  0.922909460000000 ]    mass: 208.980400  - symbol: Bi # 10    coordinates: [  0.435013580000000,  0.135860900000000,  0.325099480000000 ]    mass: 208.980400  - symbol: Bi # 11    coordinates: [  0.435013580000000,  0.364139100000000,  0.825099480000000 ]    mass: 208.980400  - symbol: Bi # 12    coordinates: [  0.696380190000000,  0.357283940000000,  0.577090540000000 ]    mass: 208.980400  - symbol: Bi # 13    coordinates: [  0.303619810000000,  0.642716060000000,  0.422909460000000 ]    mass: 208.980400  - symbol: Bi # 14    coordinates: [  0.564986420000000,  0.635860900000000,  0.174900520000000 ]    mass: 208.980400  - symbol: Bi # 15    coordinates: [  0.564986420000000,  0.864139100000000,  0.674900520000000 ]    mass: 208.980400  - symbol: Bi # 16    coordinates: [  0.696380190000000,  0.142716060000000,  0.077090540000000 ]    mass: 208.980400  - symbol: P  # 17    coordinates: [  0.099612480000000,  0.905377700000000,  0.347071300000000 ]    mass: 30.973762  - symbol: P  # 18    coordinates: [  0.900387520000000,  0.094622300000000,  0.652928700000000 ]    mass: 30.973762  - symbol: P  # 19    coordinates: [  0.834650120000000,  0.871948050000000,  0.591634220000000 ]    mass: 30.973762  - symbol: P  # 20    coordinates: [  0.418420070000000,  0.129657650000000,  0.156609320000000 ]    mass: 30.973762  - symbol: P  # 21    coordinates: [  0.642347750000000,  0.095221200000000,  0.904565900000000 ]    mass: 30.973762  - symbol: P  # 22    coordinates: [  0.357652250000000,  0.595221200000000,  0.595434100000000 ]    mass: 30.973762  - symbol: P  # 23    coordinates: [  0.900387520000000,  0.405377700000000,  0.152928700000000 ]    mass: 30.973762  - symbol: P  # 24    coordinates: [  0.165349880000000,  0.128051950000000,  0.408365780000000 ]    mass: 30.973762  - symbol: P  # 25    coordinates: [  0.418420070000000,  0.370342350000000,  0.656609320000000 ]    mass: 30.973762  - symbol: P  # 26    coordinates: [  0.581579930000000,  0.629657650000000,  0.343390680000000 ]    mass: 30.973762  - symbol: P  # 27    coordinates: [  0.581579930000000,  0.870342350000000,  0.843390680000000 ]    mass: 30.973762  - symbol: P  # 28    coordinates: [  0.165349880000000,  0.371948050000000,  0.908365780000000 ]    mass: 30.973762  - symbol: P  # 29    coordinates: [  0.642347750000000,  0.404778800000000,  0.404565900000000 ]    mass: 30.973762  - symbol: P  # 30    coordinates: [  0.099612480000000,  0.594622300000000,  0.847071300000000 ]    mass: 30.973762  - symbol: P  # 31    coordinates: [  0.357652250000000,  0.904778800000000,  0.095434100000000 ]    mass: 30.973762  - symbol: P  # 32    coordinates: [  0.834650120000000,  0.628051950000000,  0.091634220000000 ]    mass: 30.973762  - symbol: Se # 33    coordinates: [  0.777445810000000,  0.514226190000000,  0.467695560000000 ]    mass: 78.960000  - symbol: Se # 34    coordinates: [  0.958158470000000,  0.996232710000000,  0.288188290000000 ]    mass: 78.960000  - symbol: Se # 35    coordinates: [  0.775323990000000,  0.677580270000000,  0.654702980000000 ]    mass: 78.960000  - symbol: Se # 36    coordinates: [  0.552722040000000,  0.496382890000000,  0.720583810000000 ]    mass: 78.960000  - symbol: Se # 37    coordinates: [  0.552722040000000,  0.003617110000000,  0.220583810000000 ]    mass: 78.960000  - symbol: Se # 38    coordinates: [  0.697434630000000,  0.507669040000000,  0.029554070000000 ]    mass: 78.960000  - symbol: Se # 39    coordinates: [  0.222554190000000,  0.014226190000000,  0.032304440000000 ]    mass: 78.960000  - symbol: Se # 40    coordinates: [  0.494262160000000,  0.308915680000000,  0.442642420000000 ]    mass: 78.960000  - symbol: Se # 41    coordinates: [  0.283365870000000,  0.276579640000000,  0.702888260000000 ]    mass: 78.960000  - symbol: Se # 42    coordinates: [  0.521632690000000,  0.673036460000000,  0.904213060000000 ]    mass: 78.960000  - symbol: Se # 43    coordinates: [  0.041841530000000,  0.496232710000000,  0.211811710000000 ]    mass: 78.960000  - symbol: Se # 44    coordinates: [  0.716634130000000,  0.723420360000000,  0.297111740000000 ]    mass: 78.960000  - symbol: Se # 45    coordinates: [  0.682955920000000,  0.198057910000000,  0.342708530000000 ]    mass: 78.960000  - symbol: Se # 46    coordinates: [  0.751420740000000,  0.186038540000000,  0.692803380000000 ]    mass: 78.960000  - symbol: Se # 47    coordinates: [  0.030593840000000,  0.262920560000000,  0.950675720000000 ]    mass: 78.960000  - symbol: Se # 48    coordinates: [  0.478367310000000,  0.173036460000000,  0.595786940000000 ]    mass: 78.960000  - symbol: Se # 49    coordinates: [  0.283365870000000,  0.223420360000000,  0.202888260000000 ]    mass: 78.960000  - symbol: Se # 50    coordinates: [  0.494262160000000,  0.191084320000000,  0.942642420000000 ]    mass: 78.960000  - symbol: Se # 51    coordinates: [  0.716634130000000,  0.776579640000000,  0.797111740000000 ]    mass: 78.960000  - symbol: Se # 52    coordinates: [  0.505737840000000,  0.808915680000000,  0.057357580000000 ]    mass: 78.960000  - symbol: Se # 53    coordinates: [  0.478367310000000,  0.326963540000000,  0.095786940000000 ]    mass: 78.960000  - symbol: Se # 54    coordinates: [  0.067237200000000,  0.691173090000000,  0.409720750000000 ]    mass: 78.960000  - symbol: Se # 55    coordinates: [  0.067237200000000,  0.808826910000000,  0.909720750000000 ]    mass: 78.960000  - symbol: Se # 56    coordinates: [  0.932762800000000,  0.308826910000000,  0.590279250000000 ]    mass: 78.960000  - symbol: Se # 57    coordinates: [  0.248579260000000,  0.686038540000000,  0.807196620000000 ]    mass: 78.960000  - symbol: Se # 58    coordinates: [  0.317044080000000,  0.801942090000000,  0.657291470000000 ]    mass: 78.960000  - symbol: Se # 59    coordinates: [  0.248579260000000,  0.813961460000000,  0.307196620000000 ]    mass: 78.960000  - symbol: Se # 60    coordinates: [  0.222554190000000,  0.485773810000000,  0.532304440000000 ]    mass: 78.960000  - symbol: Se # 61    coordinates: [  0.317044080000000,  0.698057910000000,  0.157291470000000 ]    mass: 78.960000  - symbol: Se # 62    coordinates: [  0.751420740000000,  0.313961460000000,  0.192803380000000 ]    mass: 78.960000  - symbol: Se # 63    coordinates: [  0.932762800000000,  0.191173090000000,  0.090279250000000 ]    mass: 78.960000  - symbol: Se # 64    coordinates: [  0.030593840000000,  0.237079440000000,  0.450675720000000 ]    mass: 78.960000  - symbol: Se # 65    coordinates: [  0.505737840000000,  0.691084320000000,  0.557357580000000 ]    mass: 78.960000  - symbol: Se # 66    coordinates: [  0.447277960000000,  0.503617110000000,  0.279416190000000 ]    mass: 78.960000  - symbol: Se # 67    coordinates: [  0.447277960000000,  0.996382890000000,  0.779416190000000 ]    mass: 78.960000  - symbol: Se # 68    coordinates: [  0.958158470000000,  0.503767290000000,  0.788188290000000 ]    mass: 78.960000  - symbol: Se # 69    coordinates: [  0.697434630000000,  0.992330960000000,  0.529554070000000 ]    mass: 78.960000  - symbol: Se # 70    coordinates: [  0.682955920000000,  0.301942090000000,  0.842708530000000 ]    mass: 78.960000  - symbol: Se # 71    coordinates: [  0.041841530000000,  0.003767290000000,  0.711811710000000 ]    mass: 78.960000  - symbol: Se # 72    coordinates: [  0.302565370000000,  0.492330960000000,  0.970445930000000 ]    mass: 78.960000  - symbol: Se # 73    coordinates: [  0.302565370000000,  0.007669040000000,  0.470445930000000 ]    mass: 78.960000  - symbol: Se # 74    coordinates: [  0.775323990000000,  0.822419730000000,  0.154702980000000 ]    mass: 78.960000  - symbol: Se # 75    coordinates: [  0.224676010000000,  0.177580270000000,  0.845297020000000 ]    mass: 78.960000  - symbol: Se # 76    coordinates: [  0.969406160000000,  0.737079440000000,  0.049324280000000 ]    mass: 78.960000  - symbol: Se # 77    coordinates: [  0.777445810000000,  0.985773810000000,  0.967695560000000 ]    mass: 78.960000  - symbol: Se # 78    coordinates: [  0.224676010000000,  0.322419730000000,  0.345297020000000 ]    mass: 78.960000  - symbol: Se # 79    coordinates: [  0.521632690000000,  0.826963540000000,  0.404213060000000 ]    mass: 78.960000  - symbol: Se # 80    coordinates: [  0.969406160000000,  0.762920560000000,  0.549324280000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [     0.081985878845658,     0.000000000000000,     0.011092645280708 ] # a*  - [     0.000000000000000,     0.133680414030701,     0.000000000000000 ] # b*  - [     0.000075234737513,     0.000000000000000,     0.044382744702879 ] # c*unit_cell:  lattice:  - [    12.200020510000000,     0.000000000000000,    -0.020680680000000 ] # a  - [     0.000000000000000,     7.480527400000000,     0.000000000000000 ] # b  - [    -3.049169240000000,     0.000000000000000,    22.536447670000001 ] # c  points:  - symbol: Tl # 1    coordinates: [  0.157178040000000,  0.421103680000000,  0.077599060000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 2    coordinates: [  0.842821960000000,  0.578896320000000,  0.922400940000000 ]    mass: 204.383300    reduced_to: 2  - symbol: Tl # 3    coordinates: [  0.157178040000000,  0.078896320000000,  0.577599060000000 ]    mass: 204.383300    reduced_to: 3  - symbol: Tl # 4    coordinates: [  0.842821960000000,  0.921103680000000,  0.422400940000000 ]    mass: 204.383300    reduced_to: 4  - symbol: Tl # 5    coordinates: [  0.084270860000000,  0.908096250000000,  0.175790050000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 6    coordinates: [  0.915729140000000,  0.408096250000000,  0.324209950000000 ]    mass: 204.383300    reduced_to: 6  - symbol: Tl # 7    coordinates: [  0.915729140000000,  0.091903750000000,  0.824209950000000 ]    mass: 204.383300    reduced_to: 7  - symbol: Tl # 8    coordinates: [  0.084270860000000,  0.591903750000000,  0.675790050000000 ]    mass: 204.383300    reduced_to: 8  - symbol: Bi # 9    coordinates: [  0.303619810000000,  0.857283940000000,  0.922909460000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 10    coordinates: [  0.435013580000000,  0.135860900000000,  0.325099480000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 11    coordinates: [  0.435013580000000,  0.364139100000000,  0.825099480000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 12    coordinates: [  0.696380190000000,  0.357283940000000,  0.577090540000000 ]    mass: 208.980400    reduced_to: 12  - symbol: Bi # 13    coordinates: [  0.303619810000000,  0.642716060000000,  0.422909460000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 14    coordinates: [  0.564986420000000,  0.635860900000000,  0.174900520000000 ]    mass: 208.980400    reduced_to: 14  - symbol: Bi # 15    coordinates: [  0.564986420000000,  0.864139100000000,  0.674900520000000 ]    mass: 208.980400    reduced_to: 15  - symbol: Bi # 16    coordinates: [  0.696380190000000,  0.142716060000000,  0.077090540000000 ]    mass: 208.980400    reduced_to: 16  - symbol: P  # 17    coordinates: [  0.099612480000000,  0.905377700000000,  0.347071300000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.900387520000000,  0.094622300000000,  0.652928700000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 19    coordinates: [  0.834650120000000,  0.871948050000000,  0.591634220000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.418420070000000,  0.129657650000000,  0.156609320000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 21    coordinates: [  0.642347750000000,  0.095221200000000,  0.904565900000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.357652250000000,  0.595221200000000,  0.595434100000000 ]    mass: 30.973762    reduced_to: 22  - symbol: P  # 23    coordinates: [  0.900387520000000,  0.405377700000000,  0.152928700000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.165349880000000,  0.128051950000000,  0.408365780000000 ]    mass: 30.973762    reduced_to: 24  - symbol: P  # 25    coordinates: [  0.418420070000000,  0.370342350000000,  0.656609320000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.581579930000000,  0.629657650000000,  0.343390680000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 27    coordinates: [  0.581579930000000,  0.870342350000000,  0.843390680000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.165349880000000,  0.371948050000000,  0.908365780000000 ]    mass: 30.973762    reduced_to: 28  - symbol: P  # 29    coordinates: [  0.642347750000000,  0.404778800000000,  0.404565900000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.099612480000000,  0.594622300000000,  0.847071300000000 ]    mass: 30.973762    reduced_to: 30  - symbol: P  # 31    coordinates: [  0.357652250000000,  0.904778800000000,  0.095434100000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.834650120000000,  0.628051950000000,  0.091634220000000 ]    mass: 30.973762    reduced_to: 32  - symbol: Se # 33    coordinates: [  0.777445810000000,  0.514226190000000,  0.467695560000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.958158470000000,  0.996232710000000,  0.288188290000000 ]    mass: 78.960000    reduced_to: 34  - symbol: Se # 35    coordinates: [  0.775323990000000,  0.677580270000000,  0.654702980000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 36    coordinates: [  0.552722040000000,  0.496382890000000,  0.720583810000000 ]    mass: 78.960000    reduced_to: 36  - symbol: Se # 37    coordinates: [  0.552722040000000,  0.003617110000000,  0.220583810000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.697434630000000,  0.507669040000000,  0.029554070000000 ]    mass: 78.960000    reduced_to: 38  - symbol: Se # 39    coordinates: [  0.222554190000000,  0.014226190000000,  0.032304440000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 40    coordinates: [  0.494262160000000,  0.308915680000000,  0.442642420000000 ]    mass: 78.960000    reduced_to: 40  - symbol: Se # 41    coordinates: [  0.283365870000000,  0.276579640000000,  0.702888260000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 42    coordinates: [  0.521632690000000,  0.673036460000000,  0.904213060000000 ]    mass: 78.960000    reduced_to: 42  - symbol: Se # 43    coordinates: [  0.041841530000000,  0.496232710000000,  0.211811710000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 44    coordinates: [  0.716634130000000,  0.723420360000000,  0.297111740000000 ]    mass: 78.960000    reduced_to: 44  - symbol: Se # 45    coordinates: [  0.682955920000000,  0.198057910000000,  0.342708530000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 46    coordinates: [  0.751420740000000,  0.186038540000000,  0.692803380000000 ]    mass: 78.960000    reduced_to: 46  - symbol: Se # 47    coordinates: [  0.030593840000000,  0.262920560000000,  0.950675720000000 ]    mass: 78.960000    reduced_to: 47  - symbol: Se # 48    coordinates: [  0.478367310000000,  0.173036460000000,  0.595786940000000 ]    mass: 78.960000    reduced_to: 48  - symbol: Se # 49    coordinates: [  0.283365870000000,  0.223420360000000,  0.202888260000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 50    coordinates: [  0.494262160000000,  0.191084320000000,  0.942642420000000 ]    mass: 78.960000    reduced_to: 50  - symbol: Se # 51    coordinates: [  0.716634130000000,  0.776579640000000,  0.797111740000000 ]    mass: 78.960000    reduced_to: 51  - symbol: Se # 52    coordinates: [  0.505737840000000,  0.808915680000000,  0.057357580000000 ]    mass: 78.960000    reduced_to: 52  - symbol: Se # 53    coordinates: [  0.478367310000000,  0.326963540000000,  0.095786940000000 ]    mass: 78.960000    reduced_to: 53  - symbol: Se # 54    coordinates: [  0.067237200000000,  0.691173090000000,  0.409720750000000 ]    mass: 78.960000    reduced_to: 54  - symbol: Se # 55    coordinates: [  0.067237200000000,  0.808826910000000,  0.909720750000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 56    coordinates: [  0.932762800000000,  0.308826910000000,  0.590279250000000 ]    mass: 78.960000    reduced_to: 56  - 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