# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/71574842-841d-48e2-a2d7-132eb213638f/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 614491](https://mdr.nims.go.jp/datasets/48a708fd-d8fe-4b2f-b4cf-1e5357aed639)

## 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:  - [     8.957220240000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.794883080000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.256871400000000 ] # c  points:  - symbol: Tl # 1    coordinates: [  0.060559120000000,  0.953113750000000,  0.693448060000000 ]    mass: 204.383300  - symbol: Tl # 2    coordinates: [  0.560559120000000,  0.953113750000000,  0.806551940000000 ]    mass: 204.383300  - symbol: Tl # 3    coordinates: [  0.608029680000000,  0.250000000000000,  0.614275720000000 ]    mass: 204.383300  - symbol: Tl # 4    coordinates: [  0.391970320000000,  0.750000000000000,  0.385724280000000 ]    mass: 204.383300  - symbol: Tl # 5    coordinates: [  0.108029680000000,  0.250000000000000,  0.885724280000000 ]    mass: 204.383300  - symbol: Tl # 6    coordinates: [  0.439440880000000,  0.453113750000000,  0.193448060000000 ]    mass: 204.383300  - symbol: Tl # 7    coordinates: [  0.439440880000000,  0.046886250000000,  0.193448060000000 ]    mass: 204.383300  - symbol: Tl # 8    coordinates: [  0.939440880000000,  0.046886250000000,  0.306551940000000 ]    mass: 204.383300  - symbol: Tl # 9    coordinates: [  0.560559120000000,  0.546886250000000,  0.806551940000000 ]    mass: 204.383300  - symbol: Tl # 10    coordinates: [  0.939440880000000,  0.453113750000000,  0.306551940000000 ]    mass: 204.383300  - symbol: Tl # 11    coordinates: [  0.891970320000000,  0.750000000000000,  0.114275720000000 ]    mass: 204.383300  - symbol: Tl # 12    coordinates: [  0.060559120000000,  0.546886250000000,  0.693448060000000 ]    mass: 204.383300  - symbol: P  # 13    coordinates: [  0.281684800000000,  0.750000000000000,  0.970391700000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.781684800000000,  0.750000000000000,  0.529608300000000 ]    mass: 30.973762  - symbol: P  # 15    coordinates: [  0.218315200000000,  0.250000000000000,  0.470391700000000 ]    mass: 30.973762  - symbol: P  # 16    coordinates: [  0.718315200000000,  0.250000000000000,  0.029608300000000 ]    mass: 30.973762  - symbol: Se # 17    coordinates: [  0.343847540000000,  0.081005190000000,  0.533169520000000 ]    mass: 78.960000  - symbol: Se # 18    coordinates: [  0.156152460000000,  0.918994810000000,  0.033169520000000 ]    mass: 78.960000  - symbol: Se # 19    coordinates: [  0.989906790000000,  0.250000000000000,  0.565585530000000 ]    mass: 78.960000  - symbol: Se # 20    coordinates: [  0.010093210000000,  0.750000000000000,  0.434414470000000 ]    mass: 78.960000  - symbol: Se # 21    coordinates: [  0.193014750000000,  0.250000000000000,  0.229715550000000 ]    mass: 78.960000  - symbol: Se # 22    coordinates: [  0.843847540000000,  0.081005190000000,  0.966830480000000 ]    mass: 78.960000  - symbol: Se # 23    coordinates: [  0.656152460000000,  0.918994810000000,  0.466830480000000 ]    mass: 78.960000  - symbol: Se # 24    coordinates: [  0.306985250000000,  0.750000000000000,  0.729715550000000 ]    mass: 78.960000  - symbol: Se # 25    coordinates: [  0.806985250000000,  0.750000000000000,  0.770284450000000 ]    mass: 78.960000  - symbol: Se # 26    coordinates: [  0.693014750000000,  0.250000000000000,  0.270284450000000 ]    mass: 78.960000  - symbol: Se # 27    coordinates: [  0.843847540000000,  0.418994810000000,  0.966830480000000 ]    mass: 78.960000  - symbol: Se # 28    coordinates: [  0.656152460000000,  0.581005190000000,  0.466830480000000 ]    mass: 78.960000  - symbol: Se # 29    coordinates: [  0.489906790000000,  0.250000000000000,  0.934414470000000 ]    mass: 78.960000  - symbol: Se # 30    coordinates: [  0.156152460000000,  0.581005190000000,  0.033169520000000 ]    mass: 78.960000  - symbol: Se # 31    coordinates: [  0.343847540000000,  0.418994810000000,  0.533169520000000 ]    mass: 78.960000  - symbol: Se # 32    coordinates: [  0.510093210000000,  0.750000000000000,  0.065585530000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [     0.111641778722190,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.092636482728815,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.108027859174969 ] # c*unit_cell:  lattice:  - [     8.957220240000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.794883080000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.256871400000000 ] # c  points:  - symbol: Tl # 1    coordinates: [  0.060559120000000,  0.953113750000000,  0.693448060000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 2    coordinates: [  0.560559120000000,  0.953113750000000,  0.806551940000000 ]    mass: 204.383300    reduced_to: 2  - symbol: Tl # 3    coordinates: [  0.608029680000000,  0.250000000000000,  0.614275720000000 ]    mass: 204.383300    reduced_to: 3  - symbol: Tl # 4    coordinates: [  0.391970320000000,  0.750000000000000,  0.385724280000000 ]    mass: 204.383300    reduced_to: 4  - symbol: Tl # 5    coordinates: [  0.108029680000000,  0.250000000000000,  0.885724280000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 6    coordinates: [  0.439440880000000,  0.453113750000000,  0.193448060000000 ]    mass: 204.383300    reduced_to: 6  - symbol: Tl # 7    coordinates: [  0.439440880000000,  0.046886250000000,  0.193448060000000 ]    mass: 204.383300    reduced_to: 7  - symbol: Tl # 8    coordinates: [  0.939440880000000,  0.046886250000000,  0.306551940000000 ]    mass: 204.383300    reduced_to: 8  - symbol: Tl # 9    coordinates: [  0.560559120000000,  0.546886250000000,  0.806551940000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 10    coordinates: [  0.939440880000000,  0.453113750000000,  0.306551940000000 ]    mass: 204.383300    reduced_to: 10  - symbol: Tl # 11    coordinates: [  0.891970320000000,  0.750000000000000,  0.114275720000000 ]    mass: 204.383300    reduced_to: 11  - symbol: Tl # 12    coordinates: [  0.060559120000000,  0.546886250000000,  0.693448060000000 ]    mass: 204.383300    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.281684800000000,  0.750000000000000,  0.970391700000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.781684800000000,  0.750000000000000,  0.529608300000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.218315200000000,  0.250000000000000,  0.470391700000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.718315200000000,  0.250000000000000,  0.029608300000000 ]    mass: 30.973762    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.343847540000000,  0.081005190000000,  0.533169520000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.156152460000000,  0.918994810000000,  0.033169520000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.989906790000000,  0.250000000000000,  0.565585530000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.010093210000000,  0.750000000000000,  0.434414470000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.193014750000000,  0.250000000000000,  0.229715550000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.843847540000000,  0.081005190000000,  0.966830480000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.656152460000000,  0.918994810000000,  0.466830480000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.306985250000000,  0.750000000000000,  0.729715550000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 25    coordinates: [  0.806985250000000,  0.750000000000000,  0.770284450000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.693014750000000,  0.250000000000000,  0.270284450000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 27    coordinates: [  0.843847540000000,  0.418994810000000,  0.966830480000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.656152460000000,  0.581005190000000,  0.466830480000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 29    coordinates: [  0.489906790000000,  0.250000000000000,  0.934414470000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.156152460000000,  0.581005190000000,  0.033169520000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 31    coordinates: [  0.343847540000000,  0.418994810000000,  0.533169520000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.510093210000000,  0.750000000000000,  0.065585530000000 ]    mass: 78.960000    reduced_to: 32supercell:  lattice:  - [    17.914440480000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.794883080000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.513742799999999 ] # c  points:  - symbol: Tl # 1    coordinates: [  0.030279560000000,  0.953113750000000,  0.346724030000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 2    coordinates: [  0.530279560000000,  0.953113750000000,  0.346724030000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 3    coordinates: [  0.030279560000000,  0.953113750000000,  0.846724030000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 4    coordinates: [  0.530279560000000,  0.953113750000000,  0.846724030000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 5    coordinates: [  0.280279560000000,  0.953113750000000,  0.403275970000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 6    coordinates: [  0.780279560000000,  0.953113750000000,  0.403275970000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 7    coordinates: [  0.280279560000000,  0.953113750000000,  0.903275970000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 8    coordinates: [  0.780279560000000,  0.953113750000000,  0.903275970000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 9    coordinates: [  0.304014840000000,  0.250000000000000,  0.307137860000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 10    coordinates: [  0.804014840000000,  0.250000000000000,  0.307137860000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 11    coordinates: [  0.304014840000000,  0.250000000000000,  0.807137860000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 12    coordinates: [  0.804014840000000,  0.250000000000000,  0.807137860000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 13    coordinates: [  0.195985160000000,  0.750000000000000,  0.192862140000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 14    coordinates: [  0.695985160000000,  0.750000000000000,  0.192862140000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 15    coordinates: [  0.195985160000000,  0.750000000000000,  0.692862140000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 16    coordinates: [  0.695985160000000,  0.750000000000000,  0.692862140000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 17    coordinates: [  0.054014840000000,  0.250000000000000,  0.442862140000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 18    coordinates: [  0.554014840000000,  0.250000000000000,  0.442862140000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 19    coordinates: [  0.054014840000000,  0.250000000000000,  0.942862140000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 20    coordinates: [  0.554014840000000,  0.250000000000000,  0.942862140000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 21    coordinates: [  0.219720440000000,  0.453113750000000,  0.096724030000000 ]    mass: 204.383300    reduced_to: 21  - symbol: Tl # 22    coordinates: [  0.719720440000000,  0.453113750000000,  0.096724030000000 ]    mass: 204.383300    reduced_to: 21  - symbol: Tl # 23    coordinates: [  0.219720440000000,  0.453113750000000,  0.596724030000000 ]    mass: 204.383300    reduced_to: 21  - symbol: Tl # 24    coordinates: [  0.719720440000000,  0.453113750000000,  0.596724030000000 ]    mass: 204.383300    reduced_to: 21  - symbol: Tl # 25    coordinates: [  0.219720440000000,  0.046886250000000,  0.096724030000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 26    coordinates: [  0.719720440000000,  0.046886250000000,  0.096724030000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 27    coordinates: [  0.219720440000000,  0.046886250000000,  0.596724030000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 28    coordinates: [  0.719720440000000,  0.046886250000000,  0.596724030000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 29    coordinates: [  0.469720440000000,  0.046886250000000,  0.153275970000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 30    coordinates: [  0.969720440000000,  0.046886250000000,  0.153275970000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 31    coordinates: [  0.469720440000000,  0.046886250000000,  0.653275970000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 32    coordinates: [  0.969720440000000,  0.046886250000000,  0.653275970000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 33    coordinates: [  0.280279560000000,  0.546886250000000,  0.403275970000000 ]    mass: 204.383300    reduced_to: 33  - symbol: Tl # 34    coordinates: [  0.780279560000000,  0.546886250000000,  0.403275970000000 ]    mass: 204.383300    reduced_to: 33  - symbol: Tl # 35    coordinates: [  0.280279560000000,  0.546886250000000,  0.903275970000000 ]    mass: 204.383300    reduced_to: 33  - symbol: Tl # 36    coordinates: [  0.780279560000000,  0.546886250000000,  0.903275970000000 ]    mass: 204.383300    reduced_to: 33  - symbol: Tl # 37    coordinates: [  0.469720440000000,  0.453113750000000,  0.153275970000000 ]    mass: 204.383300    reduced_to: 37  - symbol: Tl # 38    coordinates: [  0.969720440000000,  0.453113750000000,  0.153275970000000 ]    mass: 204.383300    reduced_to: 37  - symbol: Tl # 39    coordinates: [  0.469720440000000,  0.453113750000000,  0.653275970000000 ]    mass: 204.383300    reduced_to: 37  - symbol: Tl # 40    coordinates: [  0.969720440000000,  0.453113750000000,  0.653275970000000 ]    mass: 204.383300    reduced_to: 37  - symbol: Tl # 41    coordinates: [  0.445985160000000,  0.750000000000000,  0.057137860000000 ]    mass: 204.383300    reduced_to: 41  - symbol: Tl # 42    coordinates: [  0.945985160000000,  0.750000000000000,  0.057137860000000 ]    mass: 204.383300    reduced_to: 41  - symbol: Tl # 43    coordinates: [  0.445985160000000,  0.750000000000000,  0.557137860000000 ]    mass: 204.383300    reduced_to: 41  - symbol: Tl # 44    coordinates: [  0.945985160000000,  0.750000000000000,  0.557137860000000 ]    mass: 204.383300    reduced_to: 41  - symbol: Tl # 45    coordinates: [  0.030279560000000,  0.546886250000000,  0.346724030000000 ]    mass: 204.383300    reduced_to: 45  - symbol: Tl # 46    coordinates: [  0.530279560000000,  0.546886250000000,  0.346724030000000 ]    mass: 204.383300    reduced_to: 45  - symbol: Tl # 47    coordinates: [  0.030279560000000,  0.546886250000000,  0.846724030000000 ]    mass: 204.383300    reduced_to: 45  - symbol: Tl # 48    coordinates: [  0.530279560000000,  0.546886250000000,  0.846724030000000 ]    mass: 204.383300    reduced_to: 45  - symbol: P  # 49    coordinates: [  0.140842400000000,  0.750000000000000,  0.485195850000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 50    coordinates: [  0.640842400000000,  0.750000000000000,  0.485195850000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 51    coordinates: [  0.140842400000000,  0.750000000000000,  0.985195850000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 52    coordinates: [  0.640842400000000,  0.750000000000000,  0.985195850000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 53    coordinates: [  0.390842400000000,  0.750000000000000,  0.264804150000000 ]    mass: 30.973762    reduced_to: 53  - symbol: P  # 54    coordinates: [  0.890842400000000,  0.750000000000000,  0.264804150000000 ]    mass: 30.973762    reduced_to: 53  - symbol: P  # 55    coordinates: [  0.390842400000000,  0.750000000000000,  0.764804150000000 ]    mass: 30.973762    reduced_to: 53  - symbol: P  # 56    coordinates: [  0.890842400000000,  0.750000000000000,  0.764804150000000 ]    mass: 30.973762    reduced_to: 53  - symbol: P  # 57    coordinates: [  0.109157600000000,  0.250000000000000,  0.235195850000000 ]    mass: 30.973762    reduced_to: 57  - symbol: P  # 58    coordinates: [  0.609157600000000,  0.250000000000000,  0.235195850000000 ]    mass: 30.973762    reduced_to: 57  - symbol: P  # 59    coordinates: [  0.109157600000000,  0.250000000000000,  0.735195850000000 ]    mass: 30.973762    reduced_to: 57  - symbol: P  # 60    coordinates: [  0.609157600000000,  0.250000000000000,  0.735195850000000 ]    mass: 30.973762    reduced_to: 57  - symbol: P  # 61    coordinates: [  0.359157600000000,  0.250000000000000,  0.014804150000000 ]    mass: 30.973762    reduced_to: 61  - symbol: P  # 62    coordinates: [  0.859157600000000,  0.250000000000000,  0.014804150000000 ]    mass: 30.973762    reduced_to: 61  - symbol: P  # 63    coordinates: [  0.359157600000000,  0.250000000000000,  0.514804150000000 ]    mass: 30.973762    reduced_to: 61  - symbol: P  # 64    coordinates: [  0.859157600000000,  0.250000000000000,  0.514804150000000 ]    mass: 30.973762    reduced_to: 61  - symbol: Se # 65    coordinates: [  0.171923770000000,  0.081005190000000,  0.266584760000000 ]    mass: 78.960000    reduced_to: 65  - 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