# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/389e110b-9fc0-4ee7-8a8d-4eba9a842fc7/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 K2PrI5 / Pnma (62) / materials id 28277](https://mdr.nims.go.jp/datasets/9c579956-7bca-43e0-b5db-0190c2b68223)

## 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:  - [    14.213581939999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.751172629999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.062573710000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.673142330000000,  0.004178910000000,  0.936638720000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.826857670000000,  0.995821090000000,  0.436638720000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.326857670000000,  0.504178910000000,  0.063361280000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.173142330000000,  0.495821090000000,  0.563361280000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.326857670000000,  0.995821090000000,  0.063361280000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.173142330000000,  0.004178910000000,  0.563361280000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.673142330000000,  0.495821090000000,  0.936638720000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.826857670000000,  0.504178910000000,  0.436638720000000 ]    mass: 39.098300  - symbol: I  # 9    coordinates: [  0.506057550000000,  0.250000000000000,  0.064173460000000 ]    mass: 126.904470  - symbol: I  # 10    coordinates: [  0.924450440000000,  0.451943110000000,  0.828023270000000 ]    mass: 126.904470  - symbol: I  # 11    coordinates: [  0.575549560000000,  0.548056890000000,  0.328023270000000 ]    mass: 126.904470  - symbol: I  # 12    coordinates: [  0.075549560000000,  0.951943110000000,  0.171976730000000 ]    mass: 126.904470  - symbol: I  # 13    coordinates: [  0.993942450000000,  0.750000000000000,  0.564173460000000 ]    mass: 126.904470  - symbol: I  # 14    coordinates: [  0.790082490000000,  0.250000000000000,  0.159551100000000 ]    mass: 126.904470  - symbol: I  # 15    coordinates: [  0.006057550000000,  0.250000000000000,  0.435826540000000 ]    mass: 126.904470  - symbol: I  # 16    coordinates: [  0.493942450000000,  0.750000000000000,  0.935826540000000 ]    mass: 126.904470  - symbol: I  # 17    coordinates: [  0.684793830000000,  0.250000000000000,  0.627594140000000 ]    mass: 126.904470  - symbol: I  # 18    coordinates: [  0.709917510000000,  0.750000000000000,  0.659551100000000 ]    mass: 126.904470  - symbol: I  # 19    coordinates: [  0.209917510000000,  0.750000000000000,  0.840448900000000 ]    mass: 126.904470  - symbol: I  # 20    coordinates: [  0.290082490000000,  0.250000000000000,  0.340448900000000 ]    mass: 126.904470  - symbol: I  # 21    coordinates: [  0.075549560000000,  0.548056890000000,  0.171976730000000 ]    mass: 126.904470  - symbol: I  # 22    coordinates: [  0.815206170000000,  0.750000000000000,  0.127594140000000 ]    mass: 126.904470  - symbol: I  # 23    coordinates: [  0.315206170000000,  0.750000000000000,  0.372405860000000 ]    mass: 126.904470  - symbol: I  # 24    coordinates: [  0.184793830000000,  0.250000000000000,  0.872405860000000 ]    mass: 126.904470  - symbol: I  # 25    coordinates: [  0.575549560000000,  0.951943110000000,  0.328023270000000 ]    mass: 126.904470  - symbol: I  # 26    coordinates: [  0.924450440000000,  0.048056890000000,  0.828023270000000 ]    mass: 126.904470  - symbol: I  # 27    coordinates: [  0.424450440000000,  0.451943110000000,  0.671976730000000 ]    mass: 126.904470  - symbol: I  # 28    coordinates: [  0.424450440000000,  0.048056890000000,  0.671976730000000 ]    mass: 126.904470  - symbol: Pr # 29    coordinates: [  0.507104160000000,  0.250000000000000,  0.417027510000000 ]    mass: 140.907650  - symbol: Pr # 30    coordinates: [  0.007104160000000,  0.250000000000000,  0.082972490000000 ]    mass: 140.907650  - symbol: Pr # 31    coordinates: [  0.492895840000000,  0.750000000000000,  0.582972490000000 ]    mass: 140.907650  - symbol: Pr # 32    coordinates: [  0.992895840000000,  0.750000000000000,  0.917027510000000 ]    mass: 140.907650  reciprocal_lattice: # without 2pi  - [     0.070355242205752,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.102551768689178,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.110343930101949 ] # c*unit_cell:  lattice:  - [    14.213581939999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.751172629999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.062573710000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.673142330000000,  0.004178910000000,  0.936638720000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.826857670000000,  0.995821090000000,  0.436638720000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.326857670000000,  0.504178910000000,  0.063361280000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.173142330000000,  0.495821090000000,  0.563361280000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.326857670000000,  0.995821090000000,  0.063361280000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.173142330000000,  0.004178910000000,  0.563361280000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.673142330000000,  0.495821090000000,  0.936638720000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.826857670000000,  0.504178910000000,  0.436638720000000 ]    mass: 39.098300    reduced_to: 8  - symbol: I  # 9    coordinates: [  0.506057550000000,  0.250000000000000,  0.064173460000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 10    coordinates: [  0.924450440000000,  0.451943110000000,  0.828023270000000 ]    mass: 126.904470    reduced_to: 10  - symbol: I  # 11    coordinates: [  0.575549560000000,  0.548056890000000,  0.328023270000000 ]    mass: 126.904470    reduced_to: 11  - symbol: I  # 12    coordinates: [  0.075549560000000,  0.951943110000000,  0.171976730000000 ]    mass: 126.904470    reduced_to: 12  - symbol: I  # 13    coordinates: [  0.993942450000000,  0.750000000000000,  0.564173460000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 14    coordinates: [  0.790082490000000,  0.250000000000000,  0.159551100000000 ]    mass: 126.904470    reduced_to: 14  - symbol: I  # 15    coordinates: [  0.006057550000000,  0.250000000000000,  0.435826540000000 ]    mass: 126.904470    reduced_to: 15  - symbol: I  # 16    coordinates: [  0.493942450000000,  0.750000000000000,  0.935826540000000 ]    mass: 126.904470    reduced_to: 16  - symbol: I  # 17    coordinates: [  0.684793830000000,  0.250000000000000,  0.627594140000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 18    coordinates: [  0.709917510000000,  0.750000000000000,  0.659551100000000 ]    mass: 126.904470    reduced_to: 18  - symbol: I  # 19    coordinates: [  0.209917510000000,  0.750000000000000,  0.840448900000000 ]    mass: 126.904470    reduced_to: 19  - symbol: I  # 20    coordinates: [  0.290082490000000,  0.250000000000000,  0.340448900000000 ]    mass: 126.904470    reduced_to: 20  - symbol: I  # 21    coordinates: [  0.075549560000000,  0.548056890000000,  0.171976730000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 22    coordinates: [  0.815206170000000,  0.750000000000000,  0.127594140000000 ]    mass: 126.904470    reduced_to: 22  - symbol: I  # 23    coordinates: [  0.315206170000000,  0.750000000000000,  0.372405860000000 ]    mass: 126.904470    reduced_to: 23  - symbol: I  # 24    coordinates: [  0.184793830000000,  0.250000000000000,  0.872405860000000 ]    mass: 126.904470    reduced_to: 24  - symbol: I  # 25    coordinates: [  0.575549560000000,  0.951943110000000,  0.328023270000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 26    coordinates: [  0.924450440000000,  0.048056890000000,  0.828023270000000 ]    mass: 126.904470    reduced_to: 26  - symbol: I  # 27    coordinates: [  0.424450440000000,  0.451943110000000,  0.671976730000000 ]    mass: 126.904470    reduced_to: 27  - symbol: I  # 28    coordinates: [  0.424450440000000,  0.048056890000000,  0.671976730000000 ]    mass: 126.904470    reduced_to: 28  - symbol: Pr # 29    coordinates: [  0.507104160000000,  0.250000000000000,  0.417027510000000 ]    mass: 140.907650    reduced_to: 29  - symbol: Pr # 30    coordinates: [  0.007104160000000,  0.250000000000000,  0.082972490000000 ]    mass: 140.907650    reduced_to: 30  - symbol: Pr # 31    coordinates: [  0.492895840000000,  0.750000000000000,  0.582972490000000 ]    mass: 140.907650    reduced_to: 31  - symbol: Pr # 32    coordinates: [  0.992895840000000,  0.750000000000000,  0.917027510000000 ]    mass: 140.907650    reduced_to: 32supercell:  lattice:  - [    14.213581939999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    19.502345259999998,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.125147420000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.673142330000000,  0.002089455000000,  0.468319360000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.673142330000000,  0.502089455000000,  0.468319360000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.673142330000000,  0.002089455000000,  0.968319360000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.673142330000000,  0.502089455000000,  0.968319360000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 5    coordinates: [  0.826857670000000,  0.497910545000000,  0.218319360000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.826857670000000,  0.997910545000000,  0.218319360000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 7    coordinates: [  0.826857670000000,  0.497910545000000,  0.718319360000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 8    coordinates: [  0.826857670000000,  0.997910545000000,  0.718319360000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 9    coordinates: [  0.326857670000000,  0.252089455000000,  0.031680640000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.326857670000000,  0.752089455000000,  0.031680640000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 11    coordinates: [  0.326857670000000,  0.252089455000000,  0.531680640000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 12    coordinates: [  0.326857670000000,  0.752089455000000,  0.531680640000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 13    coordinates: [  0.173142330000000,  0.247910545000000,  0.281680640000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.173142330000000,  0.747910545000000,  0.281680640000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 15    coordinates: [  0.173142330000000,  0.247910545000000,  0.781680640000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 16    coordinates: [  0.173142330000000,  0.747910545000000,  0.781680640000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 17    coordinates: [  0.326857670000000,  0.497910545000000,  0.031680640000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.326857670000000,  0.997910545000000,  0.031680640000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 19    coordinates: [  0.326857670000000,  0.497910545000000,  0.531680640000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 20    coordinates: [  0.326857670000000,  0.997910545000000,  0.531680640000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 21    coordinates: [  0.173142330000000,  0.002089455000000,  0.281680640000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 22    coordinates: [  0.173142330000000,  0.502089455000000,  0.281680640000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 23    coordinates: [  0.173142330000000,  0.002089455000000,  0.781680640000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 24    coordinates: [  0.173142330000000,  0.502089455000000,  0.781680640000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 25    coordinates: [  0.673142330000000,  0.247910545000000,  0.468319360000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 26    coordinates: [  0.673142330000000,  0.747910545000000,  0.468319360000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 27    coordinates: [  0.673142330000000,  0.247910545000000,  0.968319360000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 28    coordinates: [  0.673142330000000,  0.747910545000000,  0.968319360000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 29    coordinates: [  0.826857670000000,  0.252089455000000,  0.218319360000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 30    coordinates: [  0.826857670000000,  0.752089455000000,  0.218319360000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 31    coordinates: [  0.826857670000000,  0.252089455000000,  0.718319360000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 32    coordinates: [  0.826857670000000,  0.752089455000000,  0.718319360000000 ]    mass: 39.098300    reduced_to: 29  - symbol: I  # 33    coordinates: [  0.506057550000000,  0.125000000000000,  0.032086730000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 34    coordinates: [  0.506057550000000,  0.625000000000000,  0.032086730000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 35    coordinates: [  0.506057550000000,  0.125000000000000,  0.532086730000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 36    coordinates: [  0.506057550000000,  0.625000000000000,  0.532086730000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 37    coordinates: [  0.924450440000000,  0.225971555000000,  0.414011635000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 38    coordinates: [  0.924450440000000,  0.725971555000000,  0.414011635000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 39    coordinates: [  0.924450440000000,  0.225971555000000,  0.914011635000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 40    coordinates: [  0.924450440000000,  0.725971555000000,  0.914011635000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 41    coordinates: [  0.575549560000000,  0.274028445000000,  0.164011635000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 42    coordinates: [  0.575549560000000,  0.774028445000000,  0.164011635000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 43    coordinates: [  0.575549560000000,  0.274028445000000,  0.664011635000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 44    coordinates: [  0.575549560000000,  0.774028445000000,  0.664011635000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 45    coordinates: [  0.075549560000000,  0.475971555000000,  0.085988365000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 46    coordinates: [  0.075549560000000,  0.975971555000000,  0.085988365000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 47    coordinates: [  0.075549560000000,  0.475971555000000,  0.585988365000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 48    coordinates: [  0.075549560000000,  0.975971555000000,  0.585988365000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 49    coordinates: [  0.993942450000000,  0.375000000000000,  0.282086730000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 50    coordinates: [  0.993942450000000,  0.875000000000000,  0.282086730000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 51    coordinates: [  0.993942450000000,  0.375000000000000,  0.782086730000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 52    coordinates: [  0.993942450000000,  0.875000000000000,  0.782086730000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 53    coordinates: [  0.790082490000000,  0.125000000000000,  0.079775550000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 54    coordinates: [  0.790082490000000,  0.625000000000000,  0.079775550000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 55    coordinates: [  0.790082490000000,  0.125000000000000,  0.579775550000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 56    coordinates: [  0.790082490000000,  0.625000000000000,  0.579775550000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 57    coordinates: [  0.006057550000000,  0.125000000000000,  0.217913270000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 58    coordinates: [  0.006057550000000,  0.625000000000000,  0.217913270000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 59    coordinates: [  0.006057550000000,  0.125000000000000,  0.717913270000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 60    coordinates: [  0.006057550000000,  0.625000000000000,  0.717913270000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 61    coordinates: [  0.493942450000000,  0.375000000000000,  0.467913270000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 62    coordinates: [  0.493942450000000,  0.875000000000000,  0.467913270000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 63    coordinates: [  0.493942450000000,  0.375000000000000,  0.967913270000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 64    coordinates: [  0.493942450000000,  0.875000000000000,  0.967913270000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 65    coordinates: [  0.684793830000000,  0.125000000000000,  0.313797070000000 ]    mass: 126.904470    reduced_to: 65  - 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