# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/37217378-b3d3-43d4-b2c8-7c92d3d0d99c/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 NaIO3 / Pnma (62) / materials id 22989](https://mdr.nims.go.jp/datasets/770e4e47-9edc-4d39-aaf1-563c00b521c4)

## 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:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     6.375686280000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.777263500000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.818614200000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.160692210000000,  0.422806120000000,  0.637706720000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.339307790000000,  0.577193880000000,  0.137706720000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.660692210000000,  0.077193880000000,  0.862293280000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.839307790000000,  0.922806120000000,  0.362293280000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.839307790000000,  0.577193880000000,  0.362293280000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.660692210000000,  0.422806120000000,  0.862293280000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.339307790000000,  0.922806120000000,  0.137706720000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.160692210000000,  0.077193880000000,  0.637706720000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.102521280000000,  0.250000000000000,  0.213082310000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.397478720000000,  0.750000000000000,  0.713082310000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.602521280000000,  0.250000000000000,  0.286917690000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.897478720000000,  0.750000000000000,  0.786917690000000 ]    mass: 15.999400  - symbol: Na # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: I  # 17    coordinates: [  0.004340430000000,  0.250000000000000,  0.506381880000000 ]    mass: 126.904470  - symbol: I  # 18    coordinates: [  0.495659570000000,  0.750000000000000,  0.006381880000000 ]    mass: 126.904470  - symbol: I  # 19    coordinates: [  0.504340430000000,  0.250000000000000,  0.993618120000000 ]    mass: 126.904470  - symbol: I  # 20    coordinates: [  0.995659570000000,  0.750000000000000,  0.493618120000000 ]    mass: 126.904470  reciprocal_lattice: # without 2pi  - [     0.156845860364384,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.128579930460116,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.171862227951116 ] # c*unit_cell:  lattice:  - [     6.375686280000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.777263500000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.818614200000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.160692210000000,  0.422806120000000,  0.637706720000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.339307790000000,  0.577193880000000,  0.137706720000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.660692210000000,  0.077193880000000,  0.862293280000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.839307790000000,  0.922806120000000,  0.362293280000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.839307790000000,  0.577193880000000,  0.362293280000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.660692210000000,  0.422806120000000,  0.862293280000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.339307790000000,  0.922806120000000,  0.137706720000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.160692210000000,  0.077193880000000,  0.637706720000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.102521280000000,  0.250000000000000,  0.213082310000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.397478720000000,  0.750000000000000,  0.713082310000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.602521280000000,  0.250000000000000,  0.286917690000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.897478720000000,  0.750000000000000,  0.786917690000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Na # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 14  - symbol: Na # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 15  - symbol: Na # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 16  - symbol: I  # 17    coordinates: [  0.004340430000000,  0.250000000000000,  0.506381880000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 18    coordinates: [  0.495659570000000,  0.750000000000000,  0.006381880000000 ]    mass: 126.904470    reduced_to: 18  - symbol: I  # 19    coordinates: [  0.504340430000000,  0.250000000000000,  0.993618120000000 ]    mass: 126.904470    reduced_to: 19  - symbol: I  # 20    coordinates: [  0.995659570000000,  0.750000000000000,  0.493618120000000 ]    mass: 126.904470    reduced_to: 20supercell:  lattice:  - [    12.751372560000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.777263500000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.637228400000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.080346105000000,  0.422806120000000,  0.318853360000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.580346105000000,  0.422806120000000,  0.318853360000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.080346105000000,  0.422806120000000,  0.818853360000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.580346105000000,  0.422806120000000,  0.818853360000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.169653895000000,  0.577193880000000,  0.068853360000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.669653895000000,  0.577193880000000,  0.068853360000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.169653895000000,  0.577193880000000,  0.568853360000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.669653895000000,  0.577193880000000,  0.568853360000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.330346105000000,  0.077193880000000,  0.431146640000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.830346105000000,  0.077193880000000,  0.431146640000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.330346105000000,  0.077193880000000,  0.931146640000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.830346105000000,  0.077193880000000,  0.931146640000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.419653895000000,  0.922806120000000,  0.181146640000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.919653895000000,  0.922806120000000,  0.181146640000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.419653895000000,  0.922806120000000,  0.681146640000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.919653895000000,  0.922806120000000,  0.681146640000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.419653895000000,  0.577193880000000,  0.181146640000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.919653895000000,  0.577193880000000,  0.181146640000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.419653895000000,  0.577193880000000,  0.681146640000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.919653895000000,  0.577193880000000,  0.681146640000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.330346105000000,  0.422806120000000,  0.431146640000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.830346105000000,  0.422806120000000,  0.431146640000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.330346105000000,  0.422806120000000,  0.931146640000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.830346105000000,  0.422806120000000,  0.931146640000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.169653895000000,  0.922806120000000,  0.068853360000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.669653895000000,  0.922806120000000,  0.068853360000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.169653895000000,  0.922806120000000,  0.568853360000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.669653895000000,  0.922806120000000,  0.568853360000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.080346105000000,  0.077193880000000,  0.318853360000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.580346105000000,  0.077193880000000,  0.318853360000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.080346105000000,  0.077193880000000,  0.818853360000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.580346105000000,  0.077193880000000,  0.818853360000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.051260640000000,  0.250000000000000,  0.106541155000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.551260640000000,  0.250000000000000,  0.106541155000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.051260640000000,  0.250000000000000,  0.606541155000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.551260640000000,  0.250000000000000,  0.606541155000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.198739360000000,  0.750000000000000,  0.356541155000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.698739360000000,  0.750000000000000,  0.356541155000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.198739360000000,  0.750000000000000,  0.856541155000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.698739360000000,  0.750000000000000,  0.856541155000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.301260640000000,  0.250000000000000,  0.143458845000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.801260640000000,  0.250000000000000,  0.143458845000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.301260640000000,  0.250000000000000,  0.643458845000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.801260640000000,  0.250000000000000,  0.643458845000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.448739360000000,  0.750000000000000,  0.393458845000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.948739360000000,  0.750000000000000,  0.393458845000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.448739360000000,  0.750000000000000,  0.893458845000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.948739360000000,  0.750000000000000,  0.893458845000000 ]    mass: 15.999400    reduced_to: 45  - symbol: Na # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 50    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 51    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 52    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 53    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 54    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 55    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 56    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 57    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 58    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 59    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 60    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 61    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 62    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 63    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 64    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 61  - symbol: I  # 65    coordinates: [  0.002170215000000,  0.250000000000000,  0.253190940000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 66    coordinates: [  0.502170215000000,  0.250000000000000,  0.253190940000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 67    coordinates: [  0.002170215000000,  0.250000000000000,  0.753190940000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 68    coordinates: [  0.502170215000000,  0.250000000000000,  0.753190940000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 69    coordinates: [  0.247829785000000,  0.750000000000000,  0.003190940000000 ]    mass: 126.904470    reduced_to: 69  - symbol: I  # 70    coordinates: [  0.747829785000000,  0.750000000000000,  0.003190940000000 ]    mass: 126.904470    reduced_to: 69  - symbol: I  # 71    coordinates: [  0.247829785000000,  0.750000000000000,  0.503190940000000 ]    mass: 126.904470    reduced_to: 69  - symbol: I  # 72    coordinates: [  0.747829785000000,  0.750000000000000,  0.503190940000000 ]    mass: 126.904470    reduced_to: 69  - symbol: I  # 73    coordinates: [  0.252170215000000,  0.250000000000000,  0.496809060000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 74    coordinates: [  0.752170215000000,  0.250000000000000,  0.496809060000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 75    coordinates: [  0.252170215000000,  0.250000000000000,  0.996809060000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 76    coordinates: [  0.752170215000000,  0.250000000000000,  0.996809060000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 77    coordinates: [  0.497829785000000,  0.750000000000000,  0.246809060000000 ]    mass: 126.904470    reduced_to: 77  - symbol: I  # 78    coordinates: [  0.997829785000000,  0.750000000000000,  0.246809060000000 ]    mass: 126.904470    reduced_to: 77  - symbol: I  # 79    coordinates: [  0.497829785000000,  0.750000000000000,  0.746809060000000 ]    mass: 126.904470    reduced_to: 77  - symbol: I  # 80    coordinates: [  0.997829785000000,  0.750000000000000,  0.746809060000000 ]    mass: 126.904470    reduced_to: 77displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1172178400000000, -0.0897769500000000, -0.0496309000000000 ]  - [   0.0003630600000000, -0.0004924300000000, -0.0000041700000000 ]  - [  -0.0009278100000000, -0.0003391700000000,  0.0003879300000000 ]  - [   0.0002735100000000, -0.0003456700000000,  0.0003074300000000 ]  - [   0.0005541400000000,  0.0015805600000000, -0.0018357200000000 ]  - [   0.0011147200000000,  0.0002024400000000,  0.0000719900000000 ]  - [   0.0005560700000000,  0.0014019300000000,  0.0016345700000000 ]  - [   0.0011148700000000,  0.0002757600000000, -0.0002689100000000 ]  - [   0.0007104100000000, -0.0005673600000000, -0.0006724500000000 ]  - [   0.0007094200000000,  0.0006666400000000, -0.0013502900000000 ]  - [  -0.0008008600000000,  0.0003338500000000, -0.0004137300000000 ]  - 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