# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/84f46ad4-d563-4d04-86fe-093ee3e90744/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 As3Pb5ClO12 / P6_3/m (176) / materials id 645291](https://mdr.nims.go.jp/datasets/124f8b92-d23c-49af-945b-d17f483d5e4c)

## 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: "P6_3/m"  number: 176  Hall_symbol: "-P 6c"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    10.277619039999999,     0.000000010000000,     0.000000000000000 ] # a  - [    -5.138809530000000,     8.900679170000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.324135330000000 ] # c  points:  - symbol: As # 1    coordinates: [  0.380411790000000,  0.408670760000000,  0.250000000000000 ]    mass: 74.921600  - symbol: As # 2    coordinates: [  0.591329240000000,  0.971741030000000,  0.250000000000000 ]    mass: 74.921600  - symbol: As # 3    coordinates: [  0.971741030000000,  0.380411790000000,  0.750000000000000 ]    mass: 74.921600  - symbol: As # 4    coordinates: [  0.028258970000000,  0.619588210000000,  0.250000000000000 ]    mass: 74.921600  - symbol: As # 5    coordinates: [  0.408670760000000,  0.028258970000000,  0.750000000000000 ]    mass: 74.921600  - symbol: As # 6    coordinates: [  0.619588210000000,  0.591329240000000,  0.750000000000000 ]    mass: 74.921600  - symbol: Pb # 7    coordinates: [  0.253482080000000,  0.239593280000000,  0.750000000000000 ]    mass: 207.200000  - symbol: Pb # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.495342720000000 ]    mass: 207.200000  - symbol: Pb # 9    coordinates: [  0.239593280000000,  0.986111210000000,  0.250000000000000 ]    mass: 207.200000  - symbol: Pb # 10    coordinates: [  0.760406720000000,  0.013888790000000,  0.750000000000000 ]    mass: 207.200000  - symbol: Pb # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.504657280000000 ]    mass: 207.200000  - symbol: Pb # 12    coordinates: [  0.986111210000000,  0.746517920000000,  0.750000000000000 ]    mass: 207.200000  - symbol: Pb # 13    coordinates: [  0.666666670000000,  0.333333330000000,  0.004657280000000 ]    mass: 207.200000  - symbol: Pb # 14    coordinates: [  0.013888790000000,  0.253482080000000,  0.250000000000000 ]    mass: 207.200000  - symbol: Pb # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.995342720000000 ]    mass: 207.200000  - symbol: Pb # 16    coordinates: [  0.746517920000000,  0.760406720000000,  0.250000000000000 ]    mass: 207.200000  - symbol: Cl # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000  - symbol: O  # 19    coordinates: [  0.905896520000000,  0.264446430000000,  0.934561660000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.264446430000000,  0.358549910000000,  0.065438340000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.641450090000000,  0.905896520000000,  0.065438340000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.506024870000000,  0.666607410000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.333392590000000,  0.839417450000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.518278330000000,  0.398362660000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.264446430000000,  0.358549910000000,  0.434561660000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.358549910000000,  0.094103480000000,  0.565438340000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.905896520000000,  0.264446430000000,  0.565438340000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.094103480000000,  0.735553570000000,  0.065438340000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.119915670000000,  0.518278330000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.601637340000000,  0.119915670000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.880084330000000,  0.481721670000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.666607410000000,  0.160582550000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.839417450000000,  0.506024870000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.398362660000000,  0.880084330000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.160582550000000,  0.493975130000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.641450090000000,  0.905896520000000,  0.434561660000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.094103480000000,  0.735553570000000,  0.434561660000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.735553570000000,  0.641450090000000,  0.934561660000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.735553570000000,  0.641450090000000,  0.565438340000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.481721670000000,  0.601637340000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.358549910000000,  0.094103480000000,  0.934561660000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.493975130000000,  0.333392590000000,  0.250000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.097298799998939,     0.056175488537703,     0.000000000000000 ] # a*  - [    -0.000000000109316,     0.112350976856775,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.136534888412555 ] # c*unit_cell:  lattice:  - [    10.277619039999999,     0.000000010000000,     0.000000000000000 ] # a  - [    -5.138809530000000,     8.900679170000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.324135330000000 ] # c  points:  - symbol: As # 1    coordinates: [  0.380411790000000,  0.408670760000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 2    coordinates: [  0.591329240000000,  0.971741030000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 2  - symbol: As # 3    coordinates: [  0.971741030000000,  0.380411790000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 3  - symbol: As # 4    coordinates: [  0.028258970000000,  0.619588210000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 4  - symbol: As # 5    coordinates: [  0.408670760000000,  0.028258970000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 5  - symbol: As # 6    coordinates: [  0.619588210000000,  0.591329240000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 6  - symbol: Pb # 7    coordinates: [  0.253482080000000,  0.239593280000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 7  - symbol: Pb # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.495342720000000 ]    mass: 207.200000    reduced_to: 8  - symbol: Pb # 9    coordinates: [  0.239593280000000,  0.986111210000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 9  - symbol: Pb # 10    coordinates: [  0.760406720000000,  0.013888790000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 10  - symbol: Pb # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.504657280000000 ]    mass: 207.200000    reduced_to: 11  - symbol: Pb # 12    coordinates: [  0.986111210000000,  0.746517920000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 12  - symbol: Pb # 13    coordinates: [  0.666666670000000,  0.333333330000000,  0.004657280000000 ]    mass: 207.200000    reduced_to: 13  - symbol: Pb # 14    coordinates: [  0.013888790000000,  0.253482080000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 14  - symbol: Pb # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.995342720000000 ]    mass: 207.200000    reduced_to: 15  - symbol: Pb # 16    coordinates: [  0.746517920000000,  0.760406720000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 16  - symbol: Cl # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.905896520000000,  0.264446430000000,  0.934561660000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.264446430000000,  0.358549910000000,  0.065438340000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.641450090000000,  0.905896520000000,  0.065438340000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.506024870000000,  0.666607410000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.333392590000000,  0.839417450000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.518278330000000,  0.398362660000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.264446430000000,  0.358549910000000,  0.434561660000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.358549910000000,  0.094103480000000,  0.565438340000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.905896520000000,  0.264446430000000,  0.565438340000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.094103480000000,  0.735553570000000,  0.065438340000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.119915670000000,  0.518278330000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.601637340000000,  0.119915670000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.880084330000000,  0.481721670000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.666607410000000,  0.160582550000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.839417450000000,  0.506024870000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.398362660000000,  0.880084330000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.160582550000000,  0.493975130000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.641450090000000,  0.905896520000000,  0.434561660000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.094103480000000,  0.735553570000000,  0.434561660000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.735553570000000,  0.641450090000000,  0.934561660000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.735553570000000,  0.641450090000000,  0.565438340000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.481721670000000,  0.601637340000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.358549910000000,  0.094103480000000,  0.934561660000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.493975130000000,  0.333392590000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 42supercell:  lattice:  - [    10.277619039999999,     0.000000010000000,     0.000000000000000 ] # a  - [    -5.138809530000000,     8.900679170000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.648270660000000 ] # c  points:  - symbol: As # 1    coordinates: [  0.380411790000000,  0.408670760000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 2    coordinates: [  0.380411790000000,  0.408670760000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 3    coordinates: [  0.591329240000000,  0.971741030000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 3  - symbol: As # 4    coordinates: [  0.591329240000000,  0.971741030000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 3  - symbol: As # 5    coordinates: [  0.971741030000000,  0.380411790000000,  0.375000000000000 ]    mass: 74.921600    reduced_to: 5  - symbol: As # 6    coordinates: [  0.971741030000000,  0.380411790000000,  0.875000000000000 ]    mass: 74.921600    reduced_to: 5  - symbol: As # 7    coordinates: [  0.028258970000000,  0.619588210000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 7  - symbol: As # 8    coordinates: [  0.028258970000000,  0.619588210000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 7  - symbol: As # 9    coordinates: [  0.408670760000000,  0.028258970000000,  0.375000000000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 10    coordinates: [  0.408670760000000,  0.028258970000000,  0.875000000000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 11    coordinates: [  0.619588210000000,  0.591329240000000,  0.375000000000000 ]    mass: 74.921600    reduced_to: 11  - symbol: As # 12    coordinates: [  0.619588210000000,  0.591329240000000,  0.875000000000000 ]    mass: 74.921600    reduced_to: 11  - symbol: Pb # 13    coordinates: [  0.253482080000000,  0.239593280000000,  0.375000000000000 ]    mass: 207.200000    reduced_to: 13  - symbol: Pb # 14    coordinates: [  0.253482080000000,  0.239593280000000,  0.875000000000000 ]    mass: 207.200000    reduced_to: 13  - symbol: Pb # 15    coordinates: [  0.666666670000000,  0.333333330000000,  0.247671360000000 ]    mass: 207.200000    reduced_to: 15  - symbol: Pb # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.747671360000000 ]    mass: 207.200000    reduced_to: 15  - symbol: Pb # 17    coordinates: [  0.239593280000000,  0.986111210000000,  0.125000000000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 18    coordinates: [  0.239593280000000,  0.986111210000000,  0.625000000000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 19    coordinates: [  0.760406720000000,  0.013888790000000,  0.375000000000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 20    coordinates: [  0.760406720000000,  0.013888790000000,  0.875000000000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 21    coordinates: [  0.333333330000000,  0.666666670000000,  0.252328640000000 ]    mass: 207.200000    reduced_to: 21  - symbol: Pb # 22    coordinates: [  0.333333330000000,  0.666666670000000,  0.752328640000000 ]    mass: 207.200000    reduced_to: 21  - symbol: Pb # 23    coordinates: [  0.986111210000000,  0.746517920000000,  0.375000000000000 ]    mass: 207.200000    reduced_to: 23  - symbol: Pb # 24    coordinates: [  0.986111210000000,  0.746517920000000,  0.875000000000000 ]    mass: 207.200000    reduced_to: 23  - symbol: Pb # 25    coordinates: [  0.666666670000000,  0.333333330000000,  0.002328640000000 ]    mass: 207.200000    reduced_to: 25  - symbol: Pb # 26    coordinates: [  0.666666670000000,  0.333333330000000,  0.502328640000000 ]    mass: 207.200000    reduced_to: 25  - symbol: Pb # 27    coordinates: [  0.013888790000000,  0.253482080000000,  0.125000000000000 ]    mass: 207.200000    reduced_to: 27  - symbol: Pb # 28    coordinates: [  0.013888790000000,  0.253482080000000,  0.625000000000000 ]    mass: 207.200000    reduced_to: 27  - symbol: Pb # 29    coordinates: [  0.333333330000000,  0.666666670000000,  0.497671360000000 ]    mass: 207.200000    reduced_to: 29  - symbol: Pb # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.997671360000000 ]    mass: 207.200000    reduced_to: 29  - symbol: Pb # 31    coordinates: [  0.746517920000000,  0.760406720000000,  0.125000000000000 ]    mass: 207.200000    reduced_to: 31  - symbol: Pb # 32    coordinates: [  0.746517920000000,  0.760406720000000,  0.625000000000000 ]    mass: 207.200000    reduced_to: 31  - symbol: Cl # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.905896520000000,  0.264446430000000,  0.467280830000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.905896520000000,  0.264446430000000,  0.967280830000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.264446430000000,  0.358549910000000,  0.032719170000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.264446430000000,  0.358549910000000,  0.532719170000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.641450090000000,  0.905896520000000,  0.032719170000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.641450090000000,  0.905896520000000,  0.532719170000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.506024870000000,  0.666607410000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.506024870000000,  0.666607410000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.333392590000000,  0.839417450000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.333392590000000,  0.839417450000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 45  - 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