# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/281db0fe-1a09-4c71-af4a-b81471b6ff56/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 Tl3PSe4 / Pnma (62) / materials id 4160](https://mdr.nims.go.jp/datasets/1daaed3e-d763-4141-a671-dadfd17ab931)

## 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:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     8.956953380000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.795217370000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.256598929999999 ] # c  points:  - symbol: P  # 1    coordinates: [  0.781633540000000,  0.750000000000000,  0.529580050000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.281633540000000,  0.750000000000000,  0.970419950000000 ]    mass: 30.973762  - symbol: P  # 3    coordinates: [  0.718366460000000,  0.250000000000000,  0.029580050000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.218366460000000,  0.250000000000000,  0.470419950000000 ]    mass: 30.973762  - symbol: Se # 5    coordinates: [  0.343916260000000,  0.418982900000000,  0.533179100000000 ]    mass: 78.960000  - symbol: Se # 6    coordinates: [  0.843916260000000,  0.081017100000000,  0.966820900000000 ]    mass: 78.960000  - symbol: Se # 7    coordinates: [  0.156083740000000,  0.581017100000000,  0.033179100000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.656083740000000,  0.918982900000000,  0.466820900000000 ]    mass: 78.960000  - symbol: Se # 9    coordinates: [  0.656083740000000,  0.581017100000000,  0.466820900000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.156083740000000,  0.918982900000000,  0.033179100000000 ]    mass: 78.960000  - symbol: Se # 11    coordinates: [  0.843916260000000,  0.418982900000000,  0.966820900000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.343916260000000,  0.081017100000000,  0.533179100000000 ]    mass: 78.960000  - symbol: Se # 13    coordinates: [  0.193001680000000,  0.250000000000000,  0.229746530000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.693001680000000,  0.250000000000000,  0.270253470000000 ]    mass: 78.960000  - symbol: Se # 15    coordinates: [  0.306998320000000,  0.750000000000000,  0.729746530000000 ]    mass: 78.960000  - symbol: Se # 16    coordinates: [  0.806998320000000,  0.750000000000000,  0.770253470000000 ]    mass: 78.960000  - symbol: Se # 17    coordinates: [  0.489956030000000,  0.250000000000000,  0.934371030000000 ]    mass: 78.960000  - symbol: Se # 18    coordinates: [  0.989956030000000,  0.250000000000000,  0.565628970000000 ]    mass: 78.960000  - symbol: Se # 19    coordinates: [  0.010043970000000,  0.750000000000000,  0.434371030000000 ]    mass: 78.960000  - symbol: Se # 20    coordinates: [  0.510043970000000,  0.750000000000000,  0.065628970000000 ]    mass: 78.960000  - symbol: Tl # 21    coordinates: [  0.439423730000000,  0.453109630000000,  0.193433460000000 ]    mass: 204.383300  - symbol: Tl # 22    coordinates: [  0.939423730000000,  0.046890370000000,  0.306566540000000 ]    mass: 204.383300  - symbol: Tl # 23    coordinates: [  0.060576270000000,  0.546890370000000,  0.693433460000000 ]    mass: 204.383300  - symbol: Tl # 24    coordinates: [  0.560576270000000,  0.953109630000000,  0.806566540000000 ]    mass: 204.383300  - symbol: Tl # 25    coordinates: [  0.560576270000000,  0.546890370000000,  0.806566540000000 ]    mass: 204.383300  - symbol: Tl # 26    coordinates: [  0.060576270000000,  0.953109630000000,  0.693433460000000 ]    mass: 204.383300  - symbol: Tl # 27    coordinates: [  0.939423730000000,  0.453109630000000,  0.306566540000000 ]    mass: 204.383300  - symbol: Tl # 28    coordinates: [  0.439423730000000,  0.046890370000000,  0.193433460000000 ]    mass: 204.383300  - symbol: Tl # 29    coordinates: [  0.891854400000000,  0.750000000000000,  0.114270410000000 ]    mass: 204.383300  - symbol: Tl # 30    coordinates: [  0.391854400000000,  0.750000000000000,  0.385729590000000 ]    mass: 204.383300  - symbol: Tl # 31    coordinates: [  0.608145600000000,  0.250000000000000,  0.614270410000000 ]    mass: 204.383300  - symbol: Tl # 32    coordinates: [  0.108145600000000,  0.250000000000000,  0.885729590000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [     0.111645104934107,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.092633614102020,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.108031038998467 ] # c*unit_cell:  lattice:  - [     8.956953380000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.795217370000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.256598929999999 ] # c  points:  - symbol: P  # 1    coordinates: [  0.781633540000000,  0.750000000000000,  0.529580050000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.281633540000000,  0.750000000000000,  0.970419950000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.718366460000000,  0.250000000000000,  0.029580050000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.218366460000000,  0.250000000000000,  0.470419950000000 ]    mass: 30.973762    reduced_to: 4  - symbol: Se # 5    coordinates: [  0.343916260000000,  0.418982900000000,  0.533179100000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.843916260000000,  0.081017100000000,  0.966820900000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 7    coordinates: [  0.156083740000000,  0.581017100000000,  0.033179100000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 8    coordinates: [  0.656083740000000,  0.918982900000000,  0.466820900000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 9    coordinates: [  0.656083740000000,  0.581017100000000,  0.466820900000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.156083740000000,  0.918982900000000,  0.033179100000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 11    coordinates: [  0.843916260000000,  0.418982900000000,  0.966820900000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 12    coordinates: [  0.343916260000000,  0.081017100000000,  0.533179100000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 13    coordinates: [  0.193001680000000,  0.250000000000000,  0.229746530000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.693001680000000,  0.250000000000000,  0.270253470000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 15    coordinates: [  0.306998320000000,  0.750000000000000,  0.729746530000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.806998320000000,  0.750000000000000,  0.770253470000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.489956030000000,  0.250000000000000,  0.934371030000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.989956030000000,  0.250000000000000,  0.565628970000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.010043970000000,  0.750000000000000,  0.434371030000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.510043970000000,  0.750000000000000,  0.065628970000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Tl # 21    coordinates: [  0.439423730000000,  0.453109630000000,  0.193433460000000 ]    mass: 204.383300    reduced_to: 21  - symbol: Tl # 22    coordinates: [  0.939423730000000,  0.046890370000000,  0.306566540000000 ]    mass: 204.383300    reduced_to: 22  - symbol: Tl # 23    coordinates: [  0.060576270000000,  0.546890370000000,  0.693433460000000 ]    mass: 204.383300    reduced_to: 23  - symbol: Tl # 24    coordinates: [  0.560576270000000,  0.953109630000000,  0.806566540000000 ]    mass: 204.383300    reduced_to: 24  - symbol: Tl # 25    coordinates: [  0.560576270000000,  0.546890370000000,  0.806566540000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 26    coordinates: [  0.060576270000000,  0.953109630000000,  0.693433460000000 ]    mass: 204.383300    reduced_to: 26  - symbol: Tl # 27    coordinates: [  0.939423730000000,  0.453109630000000,  0.306566540000000 ]    mass: 204.383300    reduced_to: 27  - symbol: Tl # 28    coordinates: [  0.439423730000000,  0.046890370000000,  0.193433460000000 ]    mass: 204.383300    reduced_to: 28  - symbol: Tl # 29    coordinates: [  0.891854400000000,  0.750000000000000,  0.114270410000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 30    coordinates: [  0.391854400000000,  0.750000000000000,  0.385729590000000 ]    mass: 204.383300    reduced_to: 30  - symbol: Tl # 31    coordinates: [  0.608145600000000,  0.250000000000000,  0.614270410000000 ]    mass: 204.383300    reduced_to: 31  - symbol: Tl # 32    coordinates: [  0.108145600000000,  0.250000000000000,  0.885729590000000 ]    mass: 204.383300    reduced_to: 32supercell:  lattice:  - [    17.913906760000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.795217370000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.513197859999998 ] # c  points:  - symbol: P  # 1    coordinates: [  0.390816770000000,  0.750000000000000,  0.264790025000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.890816770000000,  0.750000000000000,  0.264790025000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 3    coordinates: [  0.390816770000000,  0.750000000000000,  0.764790025000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 4    coordinates: [  0.890816770000000,  0.750000000000000,  0.764790025000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 5    coordinates: [  0.140816770000000,  0.750000000000000,  0.485209975000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.640816770000000,  0.750000000000000,  0.485209975000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 7    coordinates: [  0.140816770000000,  0.750000000000000,  0.985209975000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 8    coordinates: [  0.640816770000000,  0.750000000000000,  0.985209975000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 9    coordinates: [  0.359183230000000,  0.250000000000000,  0.014790025000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.859183230000000,  0.250000000000000,  0.014790025000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 11    coordinates: [  0.359183230000000,  0.250000000000000,  0.514790025000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 12    coordinates: [  0.859183230000000,  0.250000000000000,  0.514790025000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 13    coordinates: [  0.109183230000000,  0.250000000000000,  0.235209975000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.609183230000000,  0.250000000000000,  0.235209975000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 15    coordinates: [  0.109183230000000,  0.250000000000000,  0.735209975000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 16    coordinates: [  0.609183230000000,  0.250000000000000,  0.735209975000000 ]    mass: 30.973762    reduced_to: 13  - symbol: Se # 17    coordinates: [  0.171958130000000,  0.418982900000000,  0.266589550000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.671958130000000,  0.418982900000000,  0.266589550000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 19    coordinates: [  0.171958130000000,  0.418982900000000,  0.766589550000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 20    coordinates: [  0.671958130000000,  0.418982900000000,  0.766589550000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 21    coordinates: [  0.421958130000000,  0.081017100000000,  0.483410450000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.921958130000000,  0.081017100000000,  0.483410450000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 23    coordinates: [  0.421958130000000,  0.081017100000000,  0.983410450000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 24    coordinates: [  0.921958130000000,  0.081017100000000,  0.983410450000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 25    coordinates: [  0.078041870000000,  0.581017100000000,  0.016589550000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.578041870000000,  0.581017100000000,  0.016589550000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 27    coordinates: [  0.078041870000000,  0.581017100000000,  0.516589550000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 28    coordinates: [  0.578041870000000,  0.581017100000000,  0.516589550000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 29    coordinates: [  0.328041870000000,  0.918982900000000,  0.233410450000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.828041870000000,  0.918982900000000,  0.233410450000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 31    coordinates: [  0.328041870000000,  0.918982900000000,  0.733410450000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 32    coordinates: [  0.828041870000000,  0.918982900000000,  0.733410450000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 33    coordinates: [  0.328041870000000,  0.581017100000000,  0.233410450000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.828041870000000,  0.581017100000000,  0.233410450000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 35    coordinates: [  0.328041870000000,  0.581017100000000,  0.733410450000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 36    coordinates: [  0.828041870000000,  0.581017100000000,  0.733410450000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 37    coordinates: [  0.078041870000000,  0.918982900000000,  0.016589550000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.578041870000000,  0.918982900000000,  0.016589550000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 39    coordinates: [  0.078041870000000,  0.918982900000000,  0.516589550000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 40    coordinates: [  0.578041870000000,  0.918982900000000,  0.516589550000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 41    coordinates: [  0.421958130000000,  0.418982900000000,  0.483410450000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 42    coordinates: [  0.921958130000000,  0.418982900000000,  0.483410450000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 43    coordinates: [  0.421958130000000,  0.418982900000000,  0.983410450000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 44    coordinates: [  0.921958130000000,  0.418982900000000,  0.983410450000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 45    coordinates: [  0.171958130000000,  0.081017100000000,  0.266589550000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 46    coordinates: [  0.671958130000000,  0.081017100000000,  0.266589550000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 47    coordinates: [  0.171958130000000,  0.081017100000000,  0.766589550000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 48    coordinates: [  0.671958130000000,  0.081017100000000,  0.766589550000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 49    coordinates: [  0.096500840000000,  0.250000000000000,  0.114873265000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 50    coordinates: [  0.596500840000000,  0.250000000000000,  0.114873265000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 51    coordinates: [  0.096500840000000,  0.250000000000000,  0.614873265000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 52    coordinates: [  0.596500840000000,  0.250000000000000,  0.614873265000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 53    coordinates: [  0.346500840000000,  0.250000000000000,  0.135126735000000 ]    mass: 78.960000    reduced_to: 53  - symbol: Se # 54    coordinates: [  0.846500840000000,  0.250000000000000,  0.135126735000000 ]    mass: 78.960000    reduced_to: 53  - symbol: Se # 55    coordinates: [  0.346500840000000,  0.250000000000000,  0.635126735000000 ]    mass: 78.960000    reduced_to: 53  - symbol: Se # 56    coordinates: [  0.846500840000000,  0.250000000000000,  0.635126735000000 ]    mass: 78.960000    reduced_to: 53  - symbol: Se # 57    coordinates: [  0.153499160000000,  0.750000000000000,  0.364873265000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 58    coordinates: [  0.653499160000000,  0.750000000000000,  0.364873265000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 59    coordinates: [  0.153499160000000,  0.750000000000000,  0.864873265000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 60    coordinates: [  0.653499160000000,  0.750000000000000,  0.864873265000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 61    coordinates: [  0.403499160000000,  0.750000000000000,  0.385126735000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 62    coordinates: [  0.903499160000000,  0.750000000000000,  0.385126735000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 63    coordinates: [  0.403499160000000,  0.750000000000000,  0.885126735000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 64    coordinates: [  0.903499160000000,  0.750000000000000,  0.885126735000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 65    coordinates: [  0.244978015000000,  0.250000000000000,  0.467185515000000 ]    mass: 78.960000    reduced_to: 65  - 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