# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d768d536-8f98-446c-a0ff-2f668570d843/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 K4SnSe4 / Pnma (62) / materials id 18132](https://mdr.nims.go.jp/datasets/139cdb2b-f51e-4f01-889c-6172fd9e4959)

## 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:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    14.478312940000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.312178820000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.298217220000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.418587070000000,  0.250000000000000,  0.986986390000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.081412930000000,  0.750000000000000,  0.486986390000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.581412930000000,  0.750000000000000,  0.013013610000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.918587070000000,  0.250000000000000,  0.513013610000000 ]    mass: 39.098300  - symbol: K  # 9    coordinates: [  0.273431350000000,  0.548688330000000,  0.838486580000000 ]    mass: 39.098300  - symbol: K  # 10    coordinates: [  0.226568650000000,  0.451311670000000,  0.338486580000000 ]    mass: 39.098300  - symbol: K  # 11    coordinates: [  0.726568650000000,  0.048688330000000,  0.161513420000000 ]    mass: 39.098300  - symbol: K  # 12    coordinates: [  0.773431350000000,  0.951311670000000,  0.661513420000000 ]    mass: 39.098300  - symbol: K  # 13    coordinates: [  0.726568650000000,  0.451311670000000,  0.161513420000000 ]    mass: 39.098300  - symbol: K  # 14    coordinates: [  0.773431350000000,  0.548688330000000,  0.661513420000000 ]    mass: 39.098300  - symbol: K  # 15    coordinates: [  0.273431350000000,  0.951311670000000,  0.838486580000000 ]    mass: 39.098300  - symbol: K  # 16    coordinates: [  0.226568650000000,  0.048688330000000,  0.338486580000000 ]    mass: 39.098300  - symbol: Se # 17    coordinates: [  0.824841510000000,  0.750000000000000,  0.958826020000000 ]    mass: 78.960000  - symbol: Se # 18    coordinates: [  0.324841510000000,  0.750000000000000,  0.541173980000000 ]    mass: 78.960000  - symbol: Se # 19    coordinates: [  0.675158490000000,  0.250000000000000,  0.458826020000000 ]    mass: 78.960000  - symbol: Se # 20    coordinates: [  0.175158490000000,  0.250000000000000,  0.041173980000000 ]    mass: 78.960000  - symbol: Se # 21    coordinates: [  0.081054460000000,  0.049739310000000,  0.640166670000000 ]    mass: 78.960000  - symbol: Se # 22    coordinates: [  0.418945540000000,  0.950260690000000,  0.140166670000000 ]    mass: 78.960000  - symbol: Se # 23    coordinates: [  0.918945540000000,  0.549739310000000,  0.359833330000000 ]    mass: 78.960000  - symbol: Se # 24    coordinates: [  0.581054460000000,  0.450260690000000,  0.859833330000000 ]    mass: 78.960000  - symbol: Se # 25    coordinates: [  0.918945540000000,  0.950260690000000,  0.359833330000000 ]    mass: 78.960000  - symbol: Se # 26    coordinates: [  0.581054460000000,  0.049739310000000,  0.859833330000000 ]    mass: 78.960000  - symbol: Se # 27    coordinates: [  0.081054460000000,  0.450260690000000,  0.640166670000000 ]    mass: 78.960000  - symbol: Se # 28    coordinates: [  0.418945540000000,  0.549739310000000,  0.140166670000000 ]    mass: 78.960000  - symbol: Se # 29    coordinates: [  0.328087410000000,  0.250000000000000,  0.614470580000000 ]    mass: 78.960000  - symbol: Se # 30    coordinates: [  0.171912590000000,  0.750000000000000,  0.114470580000000 ]    mass: 78.960000  - symbol: Se # 31    coordinates: [  0.671912590000000,  0.750000000000000,  0.385529420000000 ]    mass: 78.960000  - symbol: Se # 32    coordinates: [  0.828087410000000,  0.250000000000000,  0.885529420000000 ]    mass: 78.960000  - symbol: Sn # 33    coordinates: [  0.665075110000000,  0.250000000000000,  0.765751900000000 ]    mass: 118.710000  - symbol: Sn # 34    coordinates: [  0.334924890000000,  0.750000000000000,  0.234248100000000 ]    mass: 118.710000  - symbol: Sn # 35    coordinates: [  0.165075110000000,  0.250000000000000,  0.734248100000000 ]    mass: 118.710000  - symbol: Sn # 36    coordinates: [  0.834924890000000,  0.750000000000000,  0.265751900000000 ]    mass: 118.710000  reciprocal_lattice: # without 2pi  - [     0.069068820666063,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.096972717158526,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.120507811917702 ] # c*unit_cell:  lattice:  - [    14.478312940000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.312178820000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.298217220000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.418587070000000,  0.250000000000000,  0.986986390000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.081412930000000,  0.750000000000000,  0.486986390000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.581412930000000,  0.750000000000000,  0.013013610000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.918587070000000,  0.250000000000000,  0.513013610000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.273431350000000,  0.548688330000000,  0.838486580000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.226568650000000,  0.451311670000000,  0.338486580000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.726568650000000,  0.048688330000000,  0.161513420000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.773431350000000,  0.951311670000000,  0.661513420000000 ]    mass: 39.098300    reduced_to: 12  - symbol: K  # 13    coordinates: [  0.726568650000000,  0.451311670000000,  0.161513420000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.773431350000000,  0.548688330000000,  0.661513420000000 ]    mass: 39.098300    reduced_to: 14  - symbol: K  # 15    coordinates: [  0.273431350000000,  0.951311670000000,  0.838486580000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 16    coordinates: [  0.226568650000000,  0.048688330000000,  0.338486580000000 ]    mass: 39.098300    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.824841510000000,  0.750000000000000,  0.958826020000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.324841510000000,  0.750000000000000,  0.541173980000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.675158490000000,  0.250000000000000,  0.458826020000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.175158490000000,  0.250000000000000,  0.041173980000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.081054460000000,  0.049739310000000,  0.640166670000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.418945540000000,  0.950260690000000,  0.140166670000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.918945540000000,  0.549739310000000,  0.359833330000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.581054460000000,  0.450260690000000,  0.859833330000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 25    coordinates: [  0.918945540000000,  0.950260690000000,  0.359833330000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.581054460000000,  0.049739310000000,  0.859833330000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 27    coordinates: [  0.081054460000000,  0.450260690000000,  0.640166670000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.418945540000000,  0.549739310000000,  0.140166670000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 29    coordinates: [  0.328087410000000,  0.250000000000000,  0.614470580000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.171912590000000,  0.750000000000000,  0.114470580000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 31    coordinates: [  0.671912590000000,  0.750000000000000,  0.385529420000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.828087410000000,  0.250000000000000,  0.885529420000000 ]    mass: 78.960000    reduced_to: 32  - symbol: Sn # 33    coordinates: [  0.665075110000000,  0.250000000000000,  0.765751900000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 34    coordinates: [  0.334924890000000,  0.750000000000000,  0.234248100000000 ]    mass: 118.710000    reduced_to: 34  - symbol: Sn # 35    coordinates: [  0.165075110000000,  0.250000000000000,  0.734248100000000 ]    mass: 118.710000    reduced_to: 35  - symbol: Sn # 36    coordinates: [  0.834924890000000,  0.750000000000000,  0.265751900000000 ]    mass: 118.710000    reduced_to: 36supercell:  lattice:  - [    14.478312940000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    20.624357639999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.596434439999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 5    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 7    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 8    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 17    coordinates: [  0.418587070000000,  0.125000000000000,  0.493493195000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.418587070000000,  0.625000000000000,  0.493493195000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 19    coordinates: [  0.418587070000000,  0.125000000000000,  0.993493195000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 20    coordinates: [  0.418587070000000,  0.625000000000000,  0.993493195000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 21    coordinates: [  0.081412930000000,  0.375000000000000,  0.243493195000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 22    coordinates: [  0.081412930000000,  0.875000000000000,  0.243493195000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 23    coordinates: [  0.081412930000000,  0.375000000000000,  0.743493195000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 24    coordinates: [  0.081412930000000,  0.875000000000000,  0.743493195000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 25    coordinates: [  0.581412930000000,  0.375000000000000,  0.006506805000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 26    coordinates: [  0.581412930000000,  0.875000000000000,  0.006506805000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 27    coordinates: [  0.581412930000000,  0.375000000000000,  0.506506805000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 28    coordinates: [  0.581412930000000,  0.875000000000000,  0.506506805000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 29    coordinates: [  0.918587070000000,  0.125000000000000,  0.256506805000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 30    coordinates: [  0.918587070000000,  0.625000000000000,  0.256506805000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 31    coordinates: [  0.918587070000000,  0.125000000000000,  0.756506805000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 32    coordinates: [  0.918587070000000,  0.625000000000000,  0.756506805000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 33    coordinates: [  0.273431350000000,  0.274344165000000,  0.419243290000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 34    coordinates: [  0.273431350000000,  0.774344165000000,  0.419243290000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 35    coordinates: [  0.273431350000000,  0.274344165000000,  0.919243290000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 36    coordinates: [  0.273431350000000,  0.774344165000000,  0.919243290000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 37    coordinates: [  0.226568650000000,  0.225655835000000,  0.169243290000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 38    coordinates: [  0.226568650000000,  0.725655835000000,  0.169243290000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 39    coordinates: [  0.226568650000000,  0.225655835000000,  0.669243290000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 40    coordinates: [  0.226568650000000,  0.725655835000000,  0.669243290000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 41    coordinates: [  0.726568650000000,  0.024344165000000,  0.080756710000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 42    coordinates: [  0.726568650000000,  0.524344165000000,  0.080756710000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 43    coordinates: [  0.726568650000000,  0.024344165000000,  0.580756710000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 44    coordinates: [  0.726568650000000,  0.524344165000000,  0.580756710000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 45    coordinates: [  0.773431350000000,  0.475655835000000,  0.330756710000000 ]    mass: 39.098300    reduced_to: 45  - symbol: K  # 46    coordinates: [  0.773431350000000,  0.975655835000000,  0.330756710000000 ]    mass: 39.098300    reduced_to: 45  - symbol: K  # 47    coordinates: [  0.773431350000000,  0.475655835000000,  0.830756710000000 ]    mass: 39.098300    reduced_to: 45  - symbol: K  # 48    coordinates: [  0.773431350000000,  0.975655835000000,  0.830756710000000 ]    mass: 39.098300    reduced_to: 45  - symbol: K  # 49    coordinates: [  0.726568650000000,  0.225655835000000,  0.080756710000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 50    coordinates: [  0.726568650000000,  0.725655835000000,  0.080756710000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 51    coordinates: [  0.726568650000000,  0.225655835000000,  0.580756710000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 52    coordinates: [  0.726568650000000,  0.725655835000000,  0.580756710000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 53    coordinates: [  0.773431350000000,  0.274344165000000,  0.330756710000000 ]    mass: 39.098300    reduced_to: 53  - symbol: K  # 54    coordinates: [  0.773431350000000,  0.774344165000000,  0.330756710000000 ]    mass: 39.098300    reduced_to: 53  - symbol: K  # 55    coordinates: [  0.773431350000000,  0.274344165000000,  0.830756710000000 ]    mass: 39.098300    reduced_to: 53  - symbol: K  # 56    coordinates: [  0.773431350000000,  0.774344165000000,  0.830756710000000 ]    mass: 39.098300    reduced_to: 53  - symbol: K  # 57    coordinates: [  0.273431350000000,  0.475655835000000,  0.419243290000000 ]    mass: 39.098300    reduced_to: 57  - 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