# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/25c89624-064d-4e59-b97a-8ccf4e0cb1ac/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 PbSeO3 / P2_1/c (14) / materials id 630329](https://mdr.nims.go.jp/datasets/d66508f2-742d-4d86-a37c-f41ed40c7f6d)

## 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:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.125487450000000,     0.000000000000000,    -0.028826690000000 ] # a  - [     0.000000000000000,     8.028594269999999,     0.000000000000000 ] # b  - [    -1.995667790000000,     0.000000000000000,     8.570492550000001 ] # c  points:  - symbol: Pb # 1    coordinates: [  0.602900860000000,  0.179340930000000,  0.729418320000000 ]    mass: 207.200000  - symbol: Pb # 2    coordinates: [  0.007763960000000,  0.167045310000000,  0.174905910000000 ]    mass: 207.200000  - symbol: Pb # 3    coordinates: [  0.992236040000000,  0.667045310000000,  0.325094090000000 ]    mass: 207.200000  - symbol: Pb # 4    coordinates: [  0.992236040000000,  0.832954690000000,  0.825094090000000 ]    mass: 207.200000  - symbol: Pb # 5    coordinates: [  0.397099140000000,  0.679340930000000,  0.770581680000000 ]    mass: 207.200000  - symbol: Pb # 6    coordinates: [  0.602900860000000,  0.320659070000000,  0.229418320000000 ]    mass: 207.200000  - symbol: Pb # 7    coordinates: [  0.007763960000000,  0.332954690000000,  0.674905910000000 ]    mass: 207.200000  - symbol: Pb # 8    coordinates: [  0.397099140000000,  0.820659070000000,  0.270581680000000 ]    mass: 207.200000  - symbol: Se # 9    coordinates: [  0.323666920000000,  0.102467660000000,  0.946432580000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.798037800000000,  0.494989580000000,  0.945631980000000 ]    mass: 78.960000  - symbol: Se # 11    coordinates: [  0.798037800000000,  0.005010420000000,  0.445631980000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.201962200000000,  0.994989580000000,  0.554368020000000 ]    mass: 78.960000  - symbol: Se # 13    coordinates: [  0.676333080000000,  0.897532340000000,  0.053567420000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.323666920000000,  0.397532340000000,  0.446432580000000 ]    mass: 78.960000  - symbol: Se # 15    coordinates: [  0.201962200000000,  0.505010420000000,  0.054368020000000 ]    mass: 78.960000  - symbol: Se # 16    coordinates: [  0.676333080000000,  0.602467660000000,  0.553567420000000 ]    mass: 78.960000  - symbol: O  # 17    coordinates: [  0.657601650000000,  0.660291680000000,  0.363188260000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.129604180000000,  0.818189950000000,  0.624425740000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.610627510000000,  0.449706180000000,  0.891413990000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.658494240000000,  0.111226980000000,  0.033603130000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.610627510000000,  0.050293820000000,  0.391413990000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.842256980000000,  0.051394560000000,  0.643962500000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.341505760000000,  0.888773020000000,  0.966396870000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.869734020000000,  0.617502780000000,  0.627345580000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.389372490000000,  0.949706180000000,  0.608586010000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.130265980000000,  0.117502780000000,  0.872654420000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.341505760000000,  0.611226980000000,  0.466396870000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.157743020000000,  0.948605440000000,  0.356037500000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.657601650000000,  0.839708320000000,  0.863188260000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.342398350000000,  0.339708320000000,  0.636811740000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.157743020000000,  0.551394560000000,  0.856037500000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.658494240000000,  0.388773020000000,  0.533603130000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.842256980000000,  0.448605440000000,  0.143962500000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.869734020000000,  0.882497220000000,  0.127345580000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.870395820000000,  0.318189950000000,  0.875574260000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.870395820000000,  0.181810050000000,  0.375574260000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.129604180000000,  0.681810050000000,  0.124425740000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.389372490000000,  0.550293820000000,  0.108586010000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.342398350000000,  0.160291680000000,  0.136811740000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.130265980000000,  0.382497220000000,  0.372654420000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.109663852164964,     0.000000000000000,     0.025535593924872 ] # a*  - [     0.000000000000000,     0.124554805781710,     0.000000000000000 ] # b*  - [     0.000368852297826,     0.000000000000000,     0.116765296838166 ] # c*unit_cell:  lattice:  - [     9.125487450000000,     0.000000000000000,    -0.028826690000000 ] # a  - [     0.000000000000000,     8.028594269999999,     0.000000000000000 ] # b  - [    -1.995667790000000,     0.000000000000000,     8.570492550000001 ] # c  points:  - symbol: Pb # 1    coordinates: [  0.602900860000000,  0.179340930000000,  0.729418320000000 ]    mass: 207.200000    reduced_to: 1  - symbol: Pb # 2    coordinates: [  0.007763960000000,  0.167045310000000,  0.174905910000000 ]    mass: 207.200000    reduced_to: 2  - symbol: Pb # 3    coordinates: [  0.992236040000000,  0.667045310000000,  0.325094090000000 ]    mass: 207.200000    reduced_to: 3  - symbol: Pb # 4    coordinates: [  0.992236040000000,  0.832954690000000,  0.825094090000000 ]    mass: 207.200000    reduced_to: 4  - symbol: Pb # 5    coordinates: [  0.397099140000000,  0.679340930000000,  0.770581680000000 ]    mass: 207.200000    reduced_to: 5  - symbol: Pb # 6    coordinates: [  0.602900860000000,  0.320659070000000,  0.229418320000000 ]    mass: 207.200000    reduced_to: 6  - symbol: Pb # 7    coordinates: [  0.007763960000000,  0.332954690000000,  0.674905910000000 ]    mass: 207.200000    reduced_to: 7  - symbol: Pb # 8    coordinates: [  0.397099140000000,  0.820659070000000,  0.270581680000000 ]    mass: 207.200000    reduced_to: 8  - symbol: Se # 9    coordinates: [  0.323666920000000,  0.102467660000000,  0.946432580000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.798037800000000,  0.494989580000000,  0.945631980000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 11    coordinates: [  0.798037800000000,  0.005010420000000,  0.445631980000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 12    coordinates: [  0.201962200000000,  0.994989580000000,  0.554368020000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 13    coordinates: [  0.676333080000000,  0.897532340000000,  0.053567420000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.323666920000000,  0.397532340000000,  0.446432580000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 15    coordinates: [  0.201962200000000,  0.505010420000000,  0.054368020000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.676333080000000,  0.602467660000000,  0.553567420000000 ]    mass: 78.960000    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.657601650000000,  0.660291680000000,  0.363188260000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.129604180000000,  0.818189950000000,  0.624425740000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.610627510000000,  0.449706180000000,  0.891413990000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.658494240000000,  0.111226980000000,  0.033603130000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.610627510000000,  0.050293820000000,  0.391413990000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.842256980000000,  0.051394560000000,  0.643962500000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.341505760000000,  0.888773020000000,  0.966396870000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.869734020000000,  0.617502780000000,  0.627345580000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.389372490000000,  0.949706180000000,  0.608586010000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.130265980000000,  0.117502780000000,  0.872654420000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.341505760000000,  0.611226980000000,  0.466396870000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.157743020000000,  0.948605440000000,  0.356037500000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.657601650000000,  0.839708320000000,  0.863188260000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.342398350000000,  0.339708320000000,  0.636811740000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.157743020000000,  0.551394560000000,  0.856037500000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.658494240000000,  0.388773020000000,  0.533603130000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.842256980000000,  0.448605440000000,  0.143962500000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.869734020000000,  0.882497220000000,  0.127345580000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.870395820000000,  0.318189950000000,  0.875574260000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.870395820000000,  0.181810050000000,  0.375574260000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.129604180000000,  0.681810050000000,  0.124425740000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.389372490000000,  0.550293820000000,  0.108586010000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.342398350000000,  0.160291680000000,  0.136811740000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.130265980000000,  0.382497220000000,  0.372654420000000 ]    mass: 15.999400    reduced_to: 40supercell:  lattice:  - [     9.125487450000000,     0.000000000000000,    -0.028826690000000 ] # a  - [     0.000000000000000,    16.057188539999999,     0.000000000000000 ] # b  - [    -1.995667790000000,     0.000000000000000,     8.570492550000001 ] # c  points:  - symbol: Pb # 1    coordinates: [  0.602900860000000,  0.089670465000000,  0.729418320000000 ]    mass: 207.200000    reduced_to: 1  - symbol: Pb # 2    coordinates: [  0.602900860000000,  0.589670465000000,  0.729418320000000 ]    mass: 207.200000    reduced_to: 1  - symbol: Pb # 3    coordinates: [  0.007763960000000,  0.083522655000000,  0.174905910000000 ]    mass: 207.200000    reduced_to: 3  - symbol: Pb # 4    coordinates: [  0.007763960000000,  0.583522655000000,  0.174905910000000 ]    mass: 207.200000    reduced_to: 3  - symbol: Pb # 5    coordinates: [  0.992236040000000,  0.333522655000000,  0.325094090000000 ]    mass: 207.200000    reduced_to: 5  - symbol: Pb # 6    coordinates: [  0.992236040000000,  0.833522655000000,  0.325094090000000 ]    mass: 207.200000    reduced_to: 5  - symbol: Pb # 7    coordinates: [  0.992236040000000,  0.416477345000000,  0.825094090000000 ]    mass: 207.200000    reduced_to: 7  - symbol: Pb # 8    coordinates: [  0.992236040000000,  0.916477345000000,  0.825094090000000 ]    mass: 207.200000    reduced_to: 7  - symbol: Pb # 9    coordinates: [  0.397099140000000,  0.339670465000000,  0.770581680000000 ]    mass: 207.200000    reduced_to: 9  - symbol: Pb # 10    coordinates: [  0.397099140000000,  0.839670465000000,  0.770581680000000 ]    mass: 207.200000    reduced_to: 9  - symbol: Pb # 11    coordinates: [  0.602900860000000,  0.160329535000000,  0.229418320000000 ]    mass: 207.200000    reduced_to: 11  - symbol: Pb # 12    coordinates: [  0.602900860000000,  0.660329535000000,  0.229418320000000 ]    mass: 207.200000    reduced_to: 11  - symbol: Pb # 13    coordinates: [  0.007763960000000,  0.166477345000000,  0.674905910000000 ]    mass: 207.200000    reduced_to: 13  - symbol: Pb # 14    coordinates: [  0.007763960000000,  0.666477345000000,  0.674905910000000 ]    mass: 207.200000    reduced_to: 13  - symbol: Pb # 15    coordinates: [  0.397099140000000,  0.410329535000000,  0.270581680000000 ]    mass: 207.200000    reduced_to: 15  - symbol: Pb # 16    coordinates: [  0.397099140000000,  0.910329535000000,  0.270581680000000 ]    mass: 207.200000    reduced_to: 15  - symbol: Se # 17    coordinates: [  0.323666920000000,  0.051233830000000,  0.946432580000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.323666920000000,  0.551233830000000,  0.946432580000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 19    coordinates: [  0.798037800000000,  0.247494790000000,  0.945631980000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.798037800000000,  0.747494790000000,  0.945631980000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 21    coordinates: [  0.798037800000000,  0.002505210000000,  0.445631980000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.798037800000000,  0.502505210000000,  0.445631980000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 23    coordinates: [  0.201962200000000,  0.497494790000000,  0.554368020000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.201962200000000,  0.997494790000000,  0.554368020000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 25    coordinates: [  0.676333080000000,  0.448766170000000,  0.053567420000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.676333080000000,  0.948766170000000,  0.053567420000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 27    coordinates: [  0.323666920000000,  0.198766170000000,  0.446432580000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.323666920000000,  0.698766170000000,  0.446432580000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 29    coordinates: [  0.201962200000000,  0.252505210000000,  0.054368020000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.201962200000000,  0.752505210000000,  0.054368020000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 31    coordinates: [  0.676333080000000,  0.301233830000000,  0.553567420000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.676333080000000,  0.801233830000000,  0.553567420000000 ]    mass: 78.960000    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.657601650000000,  0.330145840000000,  0.363188260000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.657601650000000,  0.830145840000000,  0.363188260000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.129604180000000,  0.409094975000000,  0.624425740000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.129604180000000,  0.909094975000000,  0.624425740000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.610627510000000,  0.224853090000000,  0.891413990000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.610627510000000,  0.724853090000000,  0.891413990000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.658494240000000,  0.055613490000000,  0.033603130000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.658494240000000,  0.555613490000000,  0.033603130000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.610627510000000,  0.025146910000000,  0.391413990000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.610627510000000,  0.525146910000000,  0.391413990000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.842256980000000,  0.025697280000000,  0.643962500000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.842256980000000,  0.525697280000000,  0.643962500000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.341505760000000,  0.444386510000000,  0.966396870000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.341505760000000,  0.944386510000000,  0.966396870000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.869734020000000,  0.308751390000000,  0.627345580000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.869734020000000,  0.808751390000000,  0.627345580000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.389372490000000,  0.474853090000000,  0.608586010000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.389372490000000,  0.974853090000000,  0.608586010000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.130265980000000,  0.058751390000000,  0.872654420000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.130265980000000,  0.558751390000000,  0.872654420000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.341505760000000,  0.305613490000000,  0.466396870000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.341505760000000,  0.805613490000000,  0.466396870000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.157743020000000,  0.474302720000000,  0.356037500000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.157743020000000,  0.974302720000000,  0.356037500000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.657601650000000,  0.419854160000000,  0.863188260000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.657601650000000,  0.919854160000000,  0.863188260000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.342398350000000,  0.169854160000000,  0.636811740000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.342398350000000,  0.669854160000000,  0.636811740000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 61    coordinates: [  0.157743020000000,  0.275697280000000,  0.856037500000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.157743020000000,  0.775697280000000,  0.856037500000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.658494240000000,  0.194386510000000,  0.533603130000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.658494240000000,  0.694386510000000,  0.533603130000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 65    coordinates: [  0.842256980000000,  0.224302720000000,  0.143962500000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.842256980000000,  0.724302720000000,  0.143962500000000 ]    mass: 15.999400    reduced_to: 65  - 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