# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fc07a6ac-c9b1-4d5d-9223-98a51f798554/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 K2PrBr5 / Pnma (62) / materials id 28276](https://mdr.nims.go.jp/datasets/750e14e2-a082-4d4b-9d27-31714e1e91a3)

## 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:  - [    13.301151470000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.118171029999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.426381050000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.672648600000000,  0.004805340000000,  0.942875910000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.827351400000000,  0.995194660000000,  0.442875910000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.327351400000000,  0.504805340000000,  0.057124090000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.172648600000000,  0.495194660000000,  0.557124090000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.327351400000000,  0.995194660000000,  0.057124090000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.172648600000000,  0.004805340000000,  0.557124090000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.672648600000000,  0.495194660000000,  0.942875910000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.827351400000000,  0.504805340000000,  0.442875910000000 ]    mass: 39.098300  - symbol: Br # 9    coordinates: [  0.507111370000000,  0.250000000000000,  0.070190330000000 ]    mass: 79.904000  - symbol: Br # 10    coordinates: [  0.922892390000000,  0.453569350000000,  0.830740670000000 ]    mass: 79.904000  - symbol: Br # 11    coordinates: [  0.577107610000000,  0.546430650000000,  0.330740670000000 ]    mass: 79.904000  - symbol: Br # 12    coordinates: [  0.077107610000000,  0.953569350000000,  0.169259330000000 ]    mass: 79.904000  - symbol: Br # 13    coordinates: [  0.992888630000000,  0.750000000000000,  0.570190330000000 ]    mass: 79.904000  - symbol: Br # 14    coordinates: [  0.792113630000000,  0.250000000000000,  0.162836830000000 ]    mass: 79.904000  - symbol: Br # 15    coordinates: [  0.007111370000000,  0.250000000000000,  0.429809670000000 ]    mass: 79.904000  - symbol: Br # 16    coordinates: [  0.492888630000000,  0.750000000000000,  0.929809670000000 ]    mass: 79.904000  - symbol: Br # 17    coordinates: [  0.683023010000000,  0.250000000000000,  0.627851970000000 ]    mass: 79.904000  - symbol: Br # 18    coordinates: [  0.707886370000000,  0.750000000000000,  0.662836830000000 ]    mass: 79.904000  - symbol: Br # 19    coordinates: [  0.207886370000000,  0.750000000000000,  0.837163170000000 ]    mass: 79.904000  - symbol: Br # 20    coordinates: [  0.292113630000000,  0.250000000000000,  0.337163170000000 ]    mass: 79.904000  - symbol: Br # 21    coordinates: [  0.077107610000000,  0.546430650000000,  0.169259330000000 ]    mass: 79.904000  - symbol: Br # 22    coordinates: [  0.816976990000000,  0.750000000000000,  0.127851970000000 ]    mass: 79.904000  - symbol: Br # 23    coordinates: [  0.316976990000000,  0.750000000000000,  0.372148030000000 ]    mass: 79.904000  - symbol: Br # 24    coordinates: [  0.183023010000000,  0.250000000000000,  0.872148030000000 ]    mass: 79.904000  - symbol: Br # 25    coordinates: [  0.577107610000000,  0.953569350000000,  0.330740670000000 ]    mass: 79.904000  - symbol: Br # 26    coordinates: [  0.922892390000000,  0.046430650000000,  0.830740670000000 ]    mass: 79.904000  - symbol: Br # 27    coordinates: [  0.422892390000000,  0.453569350000000,  0.669259330000000 ]    mass: 79.904000  - symbol: Br # 28    coordinates: [  0.422892390000000,  0.046430650000000,  0.669259330000000 ]    mass: 79.904000  - symbol: Pr # 29    coordinates: [  0.506739870000000,  0.250000000000000,  0.420220860000000 ]    mass: 140.907650  - symbol: Pr # 30    coordinates: [  0.006739870000000,  0.250000000000000,  0.079779140000000 ]    mass: 140.907650  - symbol: Pr # 31    coordinates: [  0.493260130000000,  0.750000000000000,  0.579779140000000 ]    mass: 140.907650  - symbol: Pr # 32    coordinates: [  0.993260130000000,  0.750000000000000,  0.920220860000000 ]    mass: 140.907650  reciprocal_lattice: # without 2pi  - [     0.075181460962642,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.109671116796325,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.118674908488740 ] # c*unit_cell:  lattice:  - [    13.301151470000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.118171029999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.426381050000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.672648600000000,  0.004805340000000,  0.942875910000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.827351400000000,  0.995194660000000,  0.442875910000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.327351400000000,  0.504805340000000,  0.057124090000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.172648600000000,  0.495194660000000,  0.557124090000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.327351400000000,  0.995194660000000,  0.057124090000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.172648600000000,  0.004805340000000,  0.557124090000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.672648600000000,  0.495194660000000,  0.942875910000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.827351400000000,  0.504805340000000,  0.442875910000000 ]    mass: 39.098300    reduced_to: 8  - symbol: Br # 9    coordinates: [  0.507111370000000,  0.250000000000000,  0.070190330000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 10    coordinates: [  0.922892390000000,  0.453569350000000,  0.830740670000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 11    coordinates: [  0.577107610000000,  0.546430650000000,  0.330740670000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 12    coordinates: [  0.077107610000000,  0.953569350000000,  0.169259330000000 ]    mass: 79.904000    reduced_to: 12  - symbol: Br # 13    coordinates: [  0.992888630000000,  0.750000000000000,  0.570190330000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 14    coordinates: [  0.792113630000000,  0.250000000000000,  0.162836830000000 ]    mass: 79.904000    reduced_to: 14  - symbol: Br # 15    coordinates: [  0.007111370000000,  0.250000000000000,  0.429809670000000 ]    mass: 79.904000    reduced_to: 15  - symbol: Br # 16    coordinates: [  0.492888630000000,  0.750000000000000,  0.929809670000000 ]    mass: 79.904000    reduced_to: 16  - symbol: Br # 17    coordinates: [  0.683023010000000,  0.250000000000000,  0.627851970000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 18    coordinates: [  0.707886370000000,  0.750000000000000,  0.662836830000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 19    coordinates: [  0.207886370000000,  0.750000000000000,  0.837163170000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 20    coordinates: [  0.292113630000000,  0.250000000000000,  0.337163170000000 ]    mass: 79.904000    reduced_to: 20  - symbol: Br # 21    coordinates: [  0.077107610000000,  0.546430650000000,  0.169259330000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 22    coordinates: [  0.816976990000000,  0.750000000000000,  0.127851970000000 ]    mass: 79.904000    reduced_to: 22  - symbol: Br # 23    coordinates: [  0.316976990000000,  0.750000000000000,  0.372148030000000 ]    mass: 79.904000    reduced_to: 23  - symbol: Br # 24    coordinates: [  0.183023010000000,  0.250000000000000,  0.872148030000000 ]    mass: 79.904000    reduced_to: 24  - symbol: Br # 25    coordinates: [  0.577107610000000,  0.953569350000000,  0.330740670000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 26    coordinates: [  0.922892390000000,  0.046430650000000,  0.830740670000000 ]    mass: 79.904000    reduced_to: 26  - symbol: Br # 27    coordinates: [  0.422892390000000,  0.453569350000000,  0.669259330000000 ]    mass: 79.904000    reduced_to: 27  - symbol: Br # 28    coordinates: [  0.422892390000000,  0.046430650000000,  0.669259330000000 ]    mass: 79.904000    reduced_to: 28  - symbol: Pr # 29    coordinates: [  0.506739870000000,  0.250000000000000,  0.420220860000000 ]    mass: 140.907650    reduced_to: 29  - symbol: Pr # 30    coordinates: [  0.006739870000000,  0.250000000000000,  0.079779140000000 ]    mass: 140.907650    reduced_to: 30  - symbol: Pr # 31    coordinates: [  0.493260130000000,  0.750000000000000,  0.579779140000000 ]    mass: 140.907650    reduced_to: 31  - symbol: Pr # 32    coordinates: [  0.993260130000000,  0.750000000000000,  0.920220860000000 ]    mass: 140.907650    reduced_to: 32supercell:  lattice:  - [    13.301151470000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    18.236342059999998,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.852762100000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.672648600000000,  0.002402670000000,  0.471437955000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.672648600000000,  0.502402670000000,  0.471437955000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.672648600000000,  0.002402670000000,  0.971437955000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.672648600000000,  0.502402670000000,  0.971437955000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 5    coordinates: [  0.827351400000000,  0.497597330000000,  0.221437955000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.827351400000000,  0.997597330000000,  0.221437955000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 7    coordinates: [  0.827351400000000,  0.497597330000000,  0.721437955000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 8    coordinates: [  0.827351400000000,  0.997597330000000,  0.721437955000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 9    coordinates: [  0.327351400000000,  0.252402670000000,  0.028562045000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.327351400000000,  0.752402670000000,  0.028562045000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 11    coordinates: [  0.327351400000000,  0.252402670000000,  0.528562045000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 12    coordinates: [  0.327351400000000,  0.752402670000000,  0.528562045000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 13    coordinates: [  0.172648600000000,  0.247597330000000,  0.278562045000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.172648600000000,  0.747597330000000,  0.278562045000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 15    coordinates: [  0.172648600000000,  0.247597330000000,  0.778562045000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 16    coordinates: [  0.172648600000000,  0.747597330000000,  0.778562045000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 17    coordinates: [  0.327351400000000,  0.497597330000000,  0.028562045000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.327351400000000,  0.997597330000000,  0.028562045000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 19    coordinates: [  0.327351400000000,  0.497597330000000,  0.528562045000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 20    coordinates: [  0.327351400000000,  0.997597330000000,  0.528562045000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 21    coordinates: [  0.172648600000000,  0.002402670000000,  0.278562045000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 22    coordinates: [  0.172648600000000,  0.502402670000000,  0.278562045000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 23    coordinates: [  0.172648600000000,  0.002402670000000,  0.778562045000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 24    coordinates: [  0.172648600000000,  0.502402670000000,  0.778562045000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 25    coordinates: [  0.672648600000000,  0.247597330000000,  0.471437955000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 26    coordinates: [  0.672648600000000,  0.747597330000000,  0.471437955000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 27    coordinates: [  0.672648600000000,  0.247597330000000,  0.971437955000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 28    coordinates: [  0.672648600000000,  0.747597330000000,  0.971437955000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 29    coordinates: [  0.827351400000000,  0.252402670000000,  0.221437955000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 30    coordinates: [  0.827351400000000,  0.752402670000000,  0.221437955000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 31    coordinates: [  0.827351400000000,  0.252402670000000,  0.721437955000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 32    coordinates: [  0.827351400000000,  0.752402670000000,  0.721437955000000 ]    mass: 39.098300    reduced_to: 29  - symbol: Br # 33    coordinates: [  0.507111370000000,  0.125000000000000,  0.035095165000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 34    coordinates: [  0.507111370000000,  0.625000000000000,  0.035095165000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 35    coordinates: [  0.507111370000000,  0.125000000000000,  0.535095165000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 36    coordinates: [  0.507111370000000,  0.625000000000000,  0.535095165000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 37    coordinates: [  0.922892390000000,  0.226784675000000,  0.415370335000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 38    coordinates: [  0.922892390000000,  0.726784675000000,  0.415370335000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 39    coordinates: [  0.922892390000000,  0.226784675000000,  0.915370335000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 40    coordinates: [  0.922892390000000,  0.726784675000000,  0.915370335000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 41    coordinates: [  0.577107610000000,  0.273215325000000,  0.165370335000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 42    coordinates: [  0.577107610000000,  0.773215325000000,  0.165370335000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 43    coordinates: [  0.577107610000000,  0.273215325000000,  0.665370335000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 44    coordinates: [  0.577107610000000,  0.773215325000000,  0.665370335000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 45    coordinates: [  0.077107610000000,  0.476784675000000,  0.084629665000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 46    coordinates: [  0.077107610000000,  0.976784675000000,  0.084629665000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 47    coordinates: [  0.077107610000000,  0.476784675000000,  0.584629665000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 48    coordinates: [  0.077107610000000,  0.976784675000000,  0.584629665000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 49    coordinates: [  0.992888630000000,  0.375000000000000,  0.285095165000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 50    coordinates: [  0.992888630000000,  0.875000000000000,  0.285095165000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 51    coordinates: [  0.992888630000000,  0.375000000000000,  0.785095165000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 52    coordinates: [  0.992888630000000,  0.875000000000000,  0.785095165000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 53    coordinates: [  0.792113630000000,  0.125000000000000,  0.081418415000000 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 54    coordinates: [  0.792113630000000,  0.625000000000000,  0.081418415000000 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 55    coordinates: [  0.792113630000000,  0.125000000000000,  0.581418415000000 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 56    coordinates: [  0.792113630000000,  0.625000000000000,  0.581418415000000 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 57    coordinates: [  0.007111370000000,  0.125000000000000,  0.214904835000000 ]    mass: 79.904000    reduced_to: 57  - symbol: Br # 58    coordinates: [  0.007111370000000,  0.625000000000000,  0.214904835000000 ]    mass: 79.904000    reduced_to: 57  - symbol: Br # 59    coordinates: [  0.007111370000000,  0.125000000000000,  0.714904835000000 ]    mass: 79.904000    reduced_to: 57  - symbol: Br # 60    coordinates: [  0.007111370000000,  0.625000000000000,  0.714904835000000 ]    mass: 79.904000    reduced_to: 57  - symbol: Br # 61    coordinates: [  0.492888630000000,  0.375000000000000,  0.464904835000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 62    coordinates: [  0.492888630000000,  0.875000000000000,  0.464904835000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 63    coordinates: [  0.492888630000000,  0.375000000000000,  0.964904835000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 64    coordinates: [  0.492888630000000,  0.875000000000000,  0.964904835000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 65    coordinates: [  0.683023010000000,  0.125000000000000,  0.313925985000000 ]    mass: 79.904000    reduced_to: 65  - 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