# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bc57d5ac-ee77-4f27-b4ec-4a9c6c7b7417/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 K3La(PS4)2 / P2_1/c (14) / materials id 16209](https://mdr.nims.go.jp/datasets/0a0de1df-ee97-4258-84c5-29f3e8432d24)

## 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:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.052894849999999,     0.000000000000000,     0.038745170000000 ] # a  - [     0.000000000000000,    17.096137420000002,     0.000000000000000 ] # b  - [    -0.057620980000000,     0.000000000000000,     9.487725420000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.005029160000000,  0.604335040000000,  0.257162980000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.994970840000000,  0.104335040000000,  0.242837020000000 ]    mass: 30.973762  - symbol: P  # 3    coordinates: [  0.994970840000000,  0.395664960000000,  0.742837020000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.005029160000000,  0.895664960000000,  0.757162980000000 ]    mass: 30.973762  - symbol: P  # 5    coordinates: [  0.475131700000000,  0.400438600000000,  0.277683060000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.524868300000000,  0.900438600000000,  0.222316940000000 ]    mass: 30.973762  - symbol: P  # 7    coordinates: [  0.524868300000000,  0.599561400000000,  0.722316940000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.475131700000000,  0.099561400000000,  0.777683060000000 ]    mass: 30.973762  - symbol: S  # 9    coordinates: [  0.668370390000000,  0.656873170000000,  0.592174510000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.331629610000000,  0.156873170000000,  0.907825490000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.331629610000000,  0.343126830000000,  0.407825490000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.668370390000000,  0.843126830000000,  0.092174510000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.432709970000000,  0.374477120000000,  0.074664780000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.567290030000000,  0.874477120000000,  0.425335220000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.567290030000000,  0.625522880000000,  0.925335220000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.432709970000000,  0.125522880000000,  0.574664780000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.036819700000000,  0.872624690000000,  0.968455840000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.963180300000000,  0.372624690000000,  0.531544160000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.963180300000000,  0.127375310000000,  0.031544160000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.036819700000000,  0.627375310000000,  0.468455840000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.952551900000000,  0.985618540000000,  0.249302540000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.047448100000000,  0.485618540000000,  0.250697460000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.047448100000000,  0.014381460000000,  0.750697460000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.952551900000000,  0.514381460000000,  0.749302540000000 ]    mass: 32.065000  - symbol: S  # 25    coordinates: [  0.463599780000000,  0.980407990000000,  0.817759830000000 ]    mass: 32.065000  - symbol: S  # 26    coordinates: [  0.536400220000000,  0.480407990000000,  0.682240170000000 ]    mass: 32.065000  - symbol: S  # 27    coordinates: [  0.536400220000000,  0.019592010000000,  0.182240170000000 ]    mass: 32.065000  - symbol: S  # 28    coordinates: [  0.463599780000000,  0.519592010000000,  0.317759830000000 ]    mass: 32.065000  - symbol: S  # 29    coordinates: [  0.686958650000000,  0.131901500000000,  0.827456190000000 ]    mass: 32.065000  - symbol: S  # 30    coordinates: [  0.313041350000000,  0.631901500000000,  0.672543810000000 ]    mass: 32.065000  - symbol: S  # 31    coordinates: [  0.313041350000000,  0.868098500000000,  0.172543810000000 ]    mass: 32.065000  - symbol: S  # 32    coordinates: [  0.686958650000000,  0.368098500000000,  0.327456190000000 ]    mass: 32.065000  - symbol: S  # 33    coordinates: [  0.784643760000000,  0.881801220000000,  0.722092880000000 ]    mass: 32.065000  - symbol: S  # 34    coordinates: [  0.215356240000000,  0.381801220000000,  0.777907120000000 ]    mass: 32.065000  - symbol: S  # 35    coordinates: [  0.215356240000000,  0.118198780000000,  0.277907120000000 ]    mass: 32.065000  - symbol: S  # 36    coordinates: [  0.784643760000000,  0.618198780000000,  0.222092880000000 ]    mass: 32.065000  - symbol: S  # 37    coordinates: [  0.126533630000000,  0.824532500000000,  0.635334900000000 ]    mass: 32.065000  - symbol: S  # 38    coordinates: [  0.873466370000000,  0.324532500000000,  0.864665100000000 ]    mass: 32.065000  - symbol: S  # 39    coordinates: [  0.873466370000000,  0.175467500000000,  0.364665100000000 ]    mass: 32.065000  - symbol: S  # 40    coordinates: [  0.126533630000000,  0.675467500000000,  0.135334900000000 ]    mass: 32.065000  - symbol: K  # 41    coordinates: [  0.732740520000000,  0.470825600000000,  0.014632010000000 ]    mass: 39.098300  - symbol: K  # 42    coordinates: [  0.267259480000000,  0.970825600000000,  0.485367990000000 ]    mass: 39.098300  - symbol: K  # 43    coordinates: [  0.267259480000000,  0.529174400000000,  0.985367990000000 ]    mass: 39.098300  - symbol: K  # 44    coordinates: [  0.732740520000000,  0.029174400000000,  0.514632010000000 ]    mass: 39.098300  - symbol: K  # 45    coordinates: [  0.611656650000000,  0.211629920000000,  0.130097380000000 ]    mass: 39.098300  - symbol: K  # 46    coordinates: [  0.388343350000000,  0.711629920000000,  0.369902620000000 ]    mass: 39.098300  - symbol: K  # 47    coordinates: [  0.388343350000000,  0.788370080000000,  0.869902620000000 ]    mass: 39.098300  - symbol: K  # 48    coordinates: [  0.611656650000000,  0.288370080000000,  0.630097380000000 ]    mass: 39.098300  - symbol: K  # 49    coordinates: [  0.880068990000000,  0.705263320000000,  0.875206280000000 ]    mass: 39.098300  - symbol: K  # 50    coordinates: [  0.119931010000000,  0.205263320000000,  0.624793720000000 ]    mass: 39.098300  - symbol: K  # 51    coordinates: [  0.119931010000000,  0.294736680000000,  0.124793720000000 ]    mass: 39.098300  - symbol: K  # 52    coordinates: [  0.880068990000000,  0.794736680000000,  0.375206280000000 ]    mass: 39.098300  - symbol: La # 53    coordinates: [  0.773823810000000,  0.512426740000000,  0.469811440000000 ]    mass: 138.905470  - symbol: La # 54    coordinates: [  0.226176190000000,  0.012426740000000,  0.030188560000000 ]    mass: 138.905470  - symbol: La # 55    coordinates: [  0.226176190000000,  0.487573260000000,  0.530188560000000 ]    mass: 138.905470  - symbol: La # 56    coordinates: [  0.773823810000000,  0.987573260000000,  0.969811440000000 ]    mass: 138.905470  reciprocal_lattice: # without 2pi  - [     0.110459032686233,     0.000000000000000,     0.000670841263999 ] # a*  - [     0.000000000000000,     0.058492744614356,     0.000000000000000 ] # b*  - [    -0.000451083248093,     0.000000000000000,     0.105396600752510 ] # c*unit_cell:  lattice:  - [     9.052894849999999,     0.000000000000000,     0.038745170000000 ] # a  - [     0.000000000000000,    17.096137420000002,     0.000000000000000 ] # b  - [    -0.057620980000000,     0.000000000000000,     9.487725420000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.005029160000000,  0.604335040000000,  0.257162980000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.994970840000000,  0.104335040000000,  0.242837020000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.994970840000000,  0.395664960000000,  0.742837020000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.005029160000000,  0.895664960000000,  0.757162980000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.475131700000000,  0.400438600000000,  0.277683060000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.524868300000000,  0.900438600000000,  0.222316940000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.524868300000000,  0.599561400000000,  0.722316940000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.475131700000000,  0.099561400000000,  0.777683060000000 ]    mass: 30.973762    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.668370390000000,  0.656873170000000,  0.592174510000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.331629610000000,  0.156873170000000,  0.907825490000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.331629610000000,  0.343126830000000,  0.407825490000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.668370390000000,  0.843126830000000,  0.092174510000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.432709970000000,  0.374477120000000,  0.074664780000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.567290030000000,  0.874477120000000,  0.425335220000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.567290030000000,  0.625522880000000,  0.925335220000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.432709970000000,  0.125522880000000,  0.574664780000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.036819700000000,  0.872624690000000,  0.968455840000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.963180300000000,  0.372624690000000,  0.531544160000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.963180300000000,  0.127375310000000,  0.031544160000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.036819700000000,  0.627375310000000,  0.468455840000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.952551900000000,  0.985618540000000,  0.249302540000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.047448100000000,  0.485618540000000,  0.250697460000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.047448100000000,  0.014381460000000,  0.750697460000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.952551900000000,  0.514381460000000,  0.749302540000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.463599780000000,  0.980407990000000,  0.817759830000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.536400220000000,  0.480407990000000,  0.682240170000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.536400220000000,  0.019592010000000,  0.182240170000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.463599780000000,  0.519592010000000,  0.317759830000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.686958650000000,  0.131901500000000,  0.827456190000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.313041350000000,  0.631901500000000,  0.672543810000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.313041350000000,  0.868098500000000,  0.172543810000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.686958650000000,  0.368098500000000,  0.327456190000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 33    coordinates: [  0.784643760000000,  0.881801220000000,  0.722092880000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.215356240000000,  0.381801220000000,  0.777907120000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 35    coordinates: [  0.215356240000000,  0.118198780000000,  0.277907120000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.784643760000000,  0.618198780000000,  0.222092880000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 37    coordinates: [  0.126533630000000,  0.824532500000000,  0.635334900000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.873466370000000,  0.324532500000000,  0.864665100000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 39    coordinates: [  0.873466370000000,  0.175467500000000,  0.364665100000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 40    coordinates: [  0.126533630000000,  0.675467500000000,  0.135334900000000 ]    mass: 32.065000    reduced_to: 40  - symbol: K  # 41    coordinates: [  0.732740520000000,  0.470825600000000,  0.014632010000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 42    coordinates: [  0.267259480000000,  0.970825600000000,  0.485367990000000 ]    mass: 39.098300    reduced_to: 42  - symbol: K  # 43    coordinates: [  0.267259480000000,  0.529174400000000,  0.985367990000000 ]    mass: 39.098300    reduced_to: 43  - symbol: K  # 44    coordinates: [  0.732740520000000,  0.029174400000000,  0.514632010000000 ]    mass: 39.098300    reduced_to: 44  - symbol: K  # 45    coordinates: [  0.611656650000000,  0.211629920000000,  0.130097380000000 ]    mass: 39.098300    reduced_to: 45  - symbol: K  # 46    coordinates: [  0.388343350000000,  0.711629920000000,  0.369902620000000 ]    mass: 39.098300    reduced_to: 46  - symbol: K  # 47    coordinates: [  0.388343350000000,  0.788370080000000,  0.869902620000000 ]    mass: 39.098300    reduced_to: 47  - symbol: K  # 48    coordinates: [  0.611656650000000,  0.288370080000000,  0.630097380000000 ]    mass: 39.098300    reduced_to: 48  - symbol: K  # 49    coordinates: [  0.880068990000000,  0.705263320000000,  0.875206280000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 50    coordinates: [  0.119931010000000,  0.205263320000000,  0.624793720000000 ]    mass: 39.098300    reduced_to: 50  - symbol: K  # 51    coordinates: [  0.119931010000000,  0.294736680000000,  0.124793720000000 ]    mass: 39.098300    reduced_to: 51  - symbol: K  # 52    coordinates: [  0.880068990000000,  0.794736680000000,  0.375206280000000 ]    mass: 39.098300    reduced_to: 52  - symbol: La # 53    coordinates: [  0.773823810000000,  0.512426740000000,  0.469811440000000 ]    mass: 138.905470    reduced_to: 53  - symbol: La # 54    coordinates: [  0.226176190000000,  0.012426740000000,  0.030188560000000 ]    mass: 138.905470    reduced_to: 54  - symbol: La # 55    coordinates: [  0.226176190000000,  0.487573260000000,  0.530188560000000 ]    mass: 138.905470    reduced_to: 55  - symbol: La # 56    coordinates: [  0.773823810000000,  0.987573260000000,  0.969811440000000 ]    mass: 138.905470    reduced_to: 56supercell:  lattice:  - [    18.105789699999999,     0.000000000000000,     0.077490340000000 ] # a  - [     0.000000000000000,    17.096137420000002,     0.000000000000000 ] # b  - [    -0.057620980000000,     0.000000000000000,     9.487725420000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.002514580000000,  0.604335040000000,  0.257162980000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.502514580000000,  0.604335040000000,  0.257162980000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 3    coordinates: [  0.497485420000000,  0.104335040000000,  0.242837020000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.997485420000000,  0.104335040000000,  0.242837020000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 5    coordinates: [  0.497485420000000,  0.395664960000000,  0.742837020000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.997485420000000,  0.395664960000000,  0.742837020000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 7    coordinates: [  0.002514580000000,  0.895664960000000,  0.757162980000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.502514580000000,  0.895664960000000,  0.757162980000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 9    coordinates: [  0.237565850000000,  0.400438600000000,  0.277683060000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.737565850000000,  0.400438600000000,  0.277683060000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 11    coordinates: [  0.262434150000000,  0.900438600000000,  0.222316940000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.762434150000000,  0.900438600000000,  0.222316940000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 13    coordinates: [  0.262434150000000,  0.599561400000000,  0.722316940000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.762434150000000,  0.599561400000000,  0.722316940000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 15    coordinates: [  0.237565850000000,  0.099561400000000,  0.777683060000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.737565850000000,  0.099561400000000,  0.777683060000000 ]    mass: 30.973762    reduced_to: 15  - symbol: S  # 17    coordinates: [  0.334185195000000,  0.656873170000000,  0.592174510000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.834185195000000,  0.656873170000000,  0.592174510000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 19    coordinates: [  0.165814805000000,  0.156873170000000,  0.907825490000000 ]    mass: 32.065000    reduced_to: 19  - 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