# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ea5061ed-04a0-4605-b036-4b2420bdfb4e/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 Ag2PSe3 / P2_12_12_1 (19) / materials id 13956](https://mdr.nims.go.jp/datasets/749a228e-0d82-4ac7-8b49-6dc14e8b02c2)

## 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,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.453585440000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.423695090000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.052682230000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.112683930000000,  0.470330550000000,  0.796859730000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.612683930000000,  0.029669450000000,  0.203140270000000 ]    mass: 30.973762  - symbol: P  # 3    coordinates: [  0.887316070000000,  0.970330550000000,  0.703140270000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.387316070000000,  0.529669450000000,  0.296859730000000 ]    mass: 30.973762  - symbol: P  # 5    coordinates: [  0.073758660000000,  0.509017490000000,  0.956729860000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.573758660000000,  0.990982510000000,  0.043270140000000 ]    mass: 30.973762  - symbol: P  # 7    coordinates: [  0.926241340000000,  0.009017490000000,  0.543270140000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.426241340000000,  0.490982510000000,  0.456729860000000 ]    mass: 30.973762  - symbol: Se # 9    coordinates: [  0.266495390000000,  0.297499160000000,  0.785496940000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.766495390000000,  0.202500840000000,  0.214503060000000 ]    mass: 78.960000  - symbol: Se # 11    coordinates: [  0.733504610000000,  0.797499160000000,  0.714503060000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.233504610000000,  0.702500840000000,  0.285496940000000 ]    mass: 78.960000  - symbol: Se # 13    coordinates: [  0.797319230000000,  0.472271850000000,  0.736501990000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.297319230000000,  0.027728150000000,  0.263498010000000 ]    mass: 78.960000  - symbol: Se # 15    coordinates: [  0.202680770000000,  0.972271850000000,  0.763498010000000 ]    mass: 78.960000  - symbol: Se # 16    coordinates: [  0.702680770000000,  0.527728150000000,  0.236501990000000 ]    mass: 78.960000  - symbol: Se # 17    coordinates: [  0.116805130000000,  0.481885960000000,  0.521800320000000 ]    mass: 78.960000  - symbol: Se # 18    coordinates: [  0.616805130000000,  0.018114040000000,  0.478199680000000 ]    mass: 78.960000  - symbol: Se # 19    coordinates: [  0.883194870000000,  0.981885960000000,  0.978199680000000 ]    mass: 78.960000  - symbol: Se # 20    coordinates: [  0.383194870000000,  0.518114040000000,  0.021800320000000 ]    mass: 78.960000  - symbol: Se # 21    coordinates: [  0.609268980000000,  0.635466140000000,  0.521501300000000 ]    mass: 78.960000  - symbol: Se # 22    coordinates: [  0.109268980000000,  0.864533860000000,  0.478498700000000 ]    mass: 78.960000  - symbol: Se # 23    coordinates: [  0.390731020000000,  0.135466140000000,  0.978498700000000 ]    mass: 78.960000  - symbol: Se # 24    coordinates: [  0.890731020000000,  0.364533860000000,  0.021501300000000 ]    mass: 78.960000  - symbol: Se # 25    coordinates: [  0.580339620000000,  0.315229510000000,  0.460695820000000 ]    mass: 78.960000  - symbol: Se # 26    coordinates: [  0.080339620000000,  0.184770490000000,  0.539304180000000 ]    mass: 78.960000  - symbol: Se # 27    coordinates: [  0.419660380000000,  0.815229510000000,  0.039304180000000 ]    mass: 78.960000  - symbol: Se # 28    coordinates: [  0.919660380000000,  0.684770490000000,  0.960695820000000 ]    mass: 78.960000  - symbol: Se # 29    coordinates: [  0.201133830000000,  0.380767630000000,  0.236648850000000 ]    mass: 78.960000  - symbol: Se # 30    coordinates: [  0.701133830000000,  0.119232370000000,  0.763351150000000 ]    mass: 78.960000  - symbol: Se # 31    coordinates: [  0.798866170000000,  0.880767630000000,  0.263351150000000 ]    mass: 78.960000  - symbol: Se # 32    coordinates: [  0.298866170000000,  0.619232370000000,  0.736648850000000 ]    mass: 78.960000  - symbol: Ag # 33    coordinates: [  0.752524450000000,  0.284774400000000,  0.629907490000000 ]    mass: 107.868200  - symbol: Ag # 34    coordinates: [  0.252524450000000,  0.215225600000000,  0.370092510000000 ]    mass: 107.868200  - symbol: Ag # 35    coordinates: [  0.247475550000000,  0.784774400000000,  0.870092510000000 ]    mass: 107.868200  - symbol: Ag # 36    coordinates: [  0.747475550000000,  0.715225600000000,  0.129907490000000 ]    mass: 107.868200  - symbol: Ag # 37    coordinates: [  0.474811770000000,  0.301309020000000,  0.103132190000000 ]    mass: 107.868200  - symbol: Ag # 38    coordinates: [  0.974811770000000,  0.198690980000000,  0.896867810000000 ]    mass: 107.868200  - symbol: Ag # 39    coordinates: [  0.525188230000000,  0.801309020000000,  0.396867810000000 ]    mass: 107.868200  - symbol: Ag # 40    coordinates: [  0.025188230000000,  0.698690980000000,  0.603132190000000 ]    mass: 107.868200  - symbol: Ag # 41    coordinates: [  0.587068020000000,  0.614180210000000,  0.870400120000000 ]    mass: 107.868200  - symbol: Ag # 42    coordinates: [  0.087068020000000,  0.885819790000000,  0.129599880000000 ]    mass: 107.868200  - symbol: Ag # 43    coordinates: [  0.412931980000000,  0.114180210000000,  0.629599880000000 ]    mass: 107.868200  - symbol: Ag # 44    coordinates: [  0.912931980000000,  0.385819790000000,  0.370400120000000 ]    mass: 107.868200  - symbol: Ag # 45    coordinates: [  0.589394510000000,  0.358194380000000,  0.890832430000000 ]    mass: 107.868200  - symbol: Ag # 46    coordinates: [  0.089394510000000,  0.141805620000000,  0.109167570000000 ]    mass: 107.868200  - symbol: Ag # 47    coordinates: [  0.410605490000000,  0.858194380000000,  0.609167570000000 ]    mass: 107.868200  - symbol: Ag # 48    coordinates: [  0.910605490000000,  0.641805620000000,  0.390832430000000 ]    mass: 107.868200  reciprocal_lattice: # without 2pi  - [     0.154952624288802,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.087537350403844,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.071160792198458 ] # c*unit_cell:  lattice:  - [     6.453585440000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.423695090000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.052682230000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.112683930000000,  0.470330550000000,  0.796859730000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.612683930000000,  0.029669450000000,  0.203140270000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.887316070000000,  0.970330550000000,  0.703140270000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.387316070000000,  0.529669450000000,  0.296859730000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.073758660000000,  0.509017490000000,  0.956729860000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.573758660000000,  0.990982510000000,  0.043270140000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.926241340000000,  0.009017490000000,  0.543270140000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.426241340000000,  0.490982510000000,  0.456729860000000 ]    mass: 30.973762    reduced_to: 8  - symbol: Se # 9    coordinates: [  0.266495390000000,  0.297499160000000,  0.785496940000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.766495390000000,  0.202500840000000,  0.214503060000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 11    coordinates: [  0.733504610000000,  0.797499160000000,  0.714503060000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 12    coordinates: [  0.233504610000000,  0.702500840000000,  0.285496940000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 13    coordinates: [  0.797319230000000,  0.472271850000000,  0.736501990000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.297319230000000,  0.027728150000000,  0.263498010000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 15    coordinates: [  0.202680770000000,  0.972271850000000,  0.763498010000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.702680770000000,  0.527728150000000,  0.236501990000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.116805130000000,  0.481885960000000,  0.521800320000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.616805130000000,  0.018114040000000,  0.478199680000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.883194870000000,  0.981885960000000,  0.978199680000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.383194870000000,  0.518114040000000,  0.021800320000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.609268980000000,  0.635466140000000,  0.521501300000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.109268980000000,  0.864533860000000,  0.478498700000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.390731020000000,  0.135466140000000,  0.978498700000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.890731020000000,  0.364533860000000,  0.021501300000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 25    coordinates: [  0.580339620000000,  0.315229510000000,  0.460695820000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.080339620000000,  0.184770490000000,  0.539304180000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 27    coordinates: [  0.419660380000000,  0.815229510000000,  0.039304180000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.919660380000000,  0.684770490000000,  0.960695820000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 29    coordinates: [  0.201133830000000,  0.380767630000000,  0.236648850000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.701133830000000,  0.119232370000000,  0.763351150000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 31    coordinates: [  0.798866170000000,  0.880767630000000,  0.263351150000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.298866170000000,  0.619232370000000,  0.736648850000000 ]    mass: 78.960000    reduced_to: 32  - symbol: Ag # 33    coordinates: [  0.752524450000000,  0.284774400000000,  0.629907490000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 34    coordinates: [  0.252524450000000,  0.215225600000000,  0.370092510000000 ]    mass: 107.868200    reduced_to: 34  - symbol: Ag # 35    coordinates: [  0.247475550000000,  0.784774400000000,  0.870092510000000 ]    mass: 107.868200    reduced_to: 35  - symbol: Ag # 36    coordinates: [  0.747475550000000,  0.715225600000000,  0.129907490000000 ]    mass: 107.868200    reduced_to: 36  - symbol: Ag # 37    coordinates: [  0.474811770000000,  0.301309020000000,  0.103132190000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 38    coordinates: [  0.974811770000000,  0.198690980000000,  0.896867810000000 ]    mass: 107.868200    reduced_to: 38  - symbol: Ag # 39    coordinates: [  0.525188230000000,  0.801309020000000,  0.396867810000000 ]    mass: 107.868200    reduced_to: 39  - symbol: Ag # 40    coordinates: [  0.025188230000000,  0.698690980000000,  0.603132190000000 ]    mass: 107.868200    reduced_to: 40  - symbol: Ag # 41    coordinates: [  0.587068020000000,  0.614180210000000,  0.870400120000000 ]    mass: 107.868200    reduced_to: 41  - symbol: Ag # 42    coordinates: [  0.087068020000000,  0.885819790000000,  0.129599880000000 ]    mass: 107.868200    reduced_to: 42  - symbol: Ag # 43    coordinates: [  0.412931980000000,  0.114180210000000,  0.629599880000000 ]    mass: 107.868200    reduced_to: 43  - symbol: Ag # 44    coordinates: [  0.912931980000000,  0.385819790000000,  0.370400120000000 ]    mass: 107.868200    reduced_to: 44  - symbol: Ag # 45    coordinates: [  0.589394510000000,  0.358194380000000,  0.890832430000000 ]    mass: 107.868200    reduced_to: 45  - symbol: Ag # 46    coordinates: [  0.089394510000000,  0.141805620000000,  0.109167570000000 ]    mass: 107.868200    reduced_to: 46  - symbol: Ag # 47    coordinates: [  0.410605490000000,  0.858194380000000,  0.609167570000000 ]    mass: 107.868200    reduced_to: 47  - symbol: Ag # 48    coordinates: [  0.910605490000000,  0.641805620000000,  0.390832430000000 ]    mass: 107.868200    reduced_to: 48supercell:  lattice:  - [    12.907170880000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.423695090000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.052682230000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.056341965000000,  0.470330550000000,  0.796859730000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.556341965000000,  0.470330550000000,  0.796859730000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 3    coordinates: [  0.306341965000000,  0.029669450000000,  0.203140270000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.806341965000000,  0.029669450000000,  0.203140270000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 5    coordinates: [  0.443658035000000,  0.970330550000000,  0.703140270000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.943658035000000,  0.970330550000000,  0.703140270000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 7    coordinates: [  0.193658035000000,  0.529669450000000,  0.296859730000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.693658035000000,  0.529669450000000,  0.296859730000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 9    coordinates: [  0.036879330000000,  0.509017490000000,  0.956729860000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.536879330000000,  0.509017490000000,  0.956729860000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 11    coordinates: [  0.286879330000000,  0.990982510000000,  0.043270140000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.786879330000000,  0.990982510000000,  0.043270140000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 13    coordinates: [  0.463120670000000,  0.009017490000000,  0.543270140000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.963120670000000,  0.009017490000000,  0.543270140000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 15    coordinates: [  0.213120670000000,  0.490982510000000,  0.456729860000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.713120670000000,  0.490982510000000,  0.456729860000000 ]    mass: 30.973762    reduced_to: 15  - symbol: Se # 17    coordinates: [  0.133247695000000,  0.297499160000000,  0.785496940000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.633247695000000,  0.297499160000000,  0.785496940000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 19    coordinates: [  0.383247695000000,  0.202500840000000,  0.214503060000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.883247695000000,  0.202500840000000,  0.214503060000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 21    coordinates: [  0.366752305000000,  0.797499160000000,  0.714503060000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.866752305000000,  0.797499160000000,  0.714503060000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 23    coordinates: [  0.116752305000000,  0.702500840000000,  0.285496940000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.616752305000000,  0.702500840000000,  0.285496940000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 25    coordinates: [  0.398659615000000,  0.472271850000000,  0.736501990000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.898659615000000,  0.472271850000000,  0.736501990000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 27    coordinates: [  0.148659615000000,  0.027728150000000,  0.263498010000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.648659615000000,  0.027728150000000,  0.263498010000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 29    coordinates: [  0.101340385000000,  0.972271850000000,  0.763498010000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.601340385000000,  0.972271850000000,  0.763498010000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 31    coordinates: [  0.351340385000000,  0.527728150000000,  0.236501990000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.851340385000000,  0.527728150000000,  0.236501990000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 33    coordinates: [  0.058402565000000,  0.481885960000000,  0.521800320000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.558402565000000,  0.481885960000000,  0.521800320000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 35    coordinates: [  0.308402565000000,  0.018114040000000,  0.478199680000000 ]    mass: 78.960000    reduced_to: 35  - 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