# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/84f990a2-820a-430d-9970-fdbe0b5583d7/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 HgP14Pb / Pnma (62) / materials id 22574](https://mdr.nims.go.jp/datasets/d8b3af8f-bbf3-4d87-9288-dec79ff3d3a7)

## 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,   1 ]primitive_cell:  lattice:  - [    12.694874810000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.863692110000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.462154010000001 ] # c  points:  - symbol: P  # 1    coordinates: [  0.828390140000000,  0.923753450000000,  0.653921250000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.364404260000000,  0.544367830000000,  0.643916740000000 ]    mass: 30.973762  - symbol: P  # 3    coordinates: [  0.635595740000000,  0.044367830000000,  0.356083260000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.135595740000000,  0.455632170000000,  0.143916740000000 ]    mass: 30.973762  - symbol: P  # 5    coordinates: [  0.464055950000000,  0.750000000000000,  0.337265010000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.535944050000000,  0.250000000000000,  0.662734990000000 ]    mass: 30.973762  - symbol: P  # 7    coordinates: [  0.035944050000000,  0.250000000000000,  0.837265010000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.964055950000000,  0.750000000000000,  0.162734990000000 ]    mass: 30.973762  - symbol: P  # 9    coordinates: [  0.464611730000000,  0.076117100000000,  0.347545610000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.535388270000000,  0.576117100000000,  0.652454390000000 ]    mass: 30.973762  - symbol: P  # 11    coordinates: [  0.035388270000000,  0.923882900000000,  0.847545610000000 ]    mass: 30.973762  - symbol: P  # 12    coordinates: [  0.964611730000000,  0.423882900000000,  0.152454390000000 ]    mass: 30.973762  - symbol: P  # 13    coordinates: [  0.535388270000000,  0.923882900000000,  0.652454390000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.464611730000000,  0.423882900000000,  0.347545610000000 ]    mass: 30.973762  - symbol: P  # 15    coordinates: [  0.964611730000000,  0.076117100000000,  0.152454390000000 ]    mass: 30.973762  - symbol: P  # 16    coordinates: [  0.035388270000000,  0.576117100000000,  0.847545610000000 ]    mass: 30.973762  - symbol: P  # 17    coordinates: [  0.434609040000000,  0.250000000000000,  0.218293870000000 ]    mass: 30.973762  - symbol: P  # 18    coordinates: [  0.565390960000000,  0.750000000000000,  0.781706130000000 ]    mass: 30.973762  - symbol: P  # 19    coordinates: [  0.065390960000000,  0.750000000000000,  0.718293870000000 ]    mass: 30.973762  - symbol: P  # 20    coordinates: [  0.934609040000000,  0.250000000000000,  0.281706130000000 ]    mass: 30.973762  - symbol: P  # 21    coordinates: [  0.422875320000000,  0.583517730000000,  0.206110730000000 ]    mass: 30.973762  - symbol: P  # 22    coordinates: [  0.577124680000000,  0.083517730000000,  0.793889270000000 ]    mass: 30.973762  - symbol: P  # 23    coordinates: [  0.077124680000000,  0.416482270000000,  0.706110730000000 ]    mass: 30.973762  - symbol: P  # 24    coordinates: [  0.922875320000000,  0.916482270000000,  0.293889270000000 ]    mass: 30.973762  - symbol: P  # 25    coordinates: [  0.577124680000000,  0.416482270000000,  0.793889270000000 ]    mass: 30.973762  - symbol: P  # 26    coordinates: [  0.422875320000000,  0.916482270000000,  0.206110730000000 ]    mass: 30.973762  - symbol: P  # 27    coordinates: [  0.922875320000000,  0.583517730000000,  0.293889270000000 ]    mass: 30.973762  - symbol: P  # 28    coordinates: [  0.077124680000000,  0.083517730000000,  0.706110730000000 ]    mass: 30.973762  - symbol: P  # 29    coordinates: [  0.074395810000000,  0.250000000000000,  0.410614560000000 ]    mass: 30.973762  - symbol: P  # 30    coordinates: [  0.925604190000000,  0.750000000000000,  0.589385440000000 ]    mass: 30.973762  - symbol: P  # 31    coordinates: [  0.425604190000000,  0.750000000000000,  0.910614560000000 ]    mass: 30.973762  - symbol: P  # 32    coordinates: [  0.574395810000000,  0.250000000000000,  0.089385440000000 ]    mass: 30.973762  - symbol: P  # 33    coordinates: [  0.063865310000000,  0.580483040000000,  0.427978280000000 ]    mass: 30.973762  - symbol: P  # 34    coordinates: [  0.936134690000000,  0.080483040000000,  0.572021720000000 ]    mass: 30.973762  - symbol: P  # 35    coordinates: [  0.436134690000000,  0.419516960000000,  0.927978280000000 ]    mass: 30.973762  - symbol: P  # 36    coordinates: [  0.563865310000000,  0.919516960000000,  0.072021720000000 ]    mass: 30.973762  - symbol: P  # 37    coordinates: [  0.936134690000000,  0.419516960000000,  0.572021720000000 ]    mass: 30.973762  - symbol: P  # 38    coordinates: [  0.063865310000000,  0.919516960000000,  0.427978280000000 ]    mass: 30.973762  - symbol: P  # 39    coordinates: [  0.563865310000000,  0.580483040000000,  0.072021720000000 ]    mass: 30.973762  - symbol: P  # 40    coordinates: [  0.436134690000000,  0.080483040000000,  0.927978280000000 ]    mass: 30.973762  - symbol: P  # 41    coordinates: [  0.162473730000000,  0.750000000000000,  0.358666600000000 ]    mass: 30.973762  - symbol: P  # 42    coordinates: [  0.837526270000000,  0.250000000000000,  0.641333400000000 ]    mass: 30.973762  - symbol: P  # 43    coordinates: [  0.337526270000000,  0.250000000000000,  0.858666600000000 ]    mass: 30.973762  - symbol: P  # 44    coordinates: [  0.662473730000000,  0.750000000000000,  0.141333400000000 ]    mass: 30.973762  - symbol: P  # 45    coordinates: [  0.171609860000000,  0.076246550000000,  0.346078750000000 ]    mass: 30.973762  - symbol: P  # 46    coordinates: [  0.828390140000000,  0.576246550000000,  0.653921250000000 ]    mass: 30.973762  - symbol: P  # 47    coordinates: [  0.328390140000000,  0.923753450000000,  0.846078750000000 ]    mass: 30.973762  - symbol: P  # 48    coordinates: [  0.671609860000000,  0.423753450000000,  0.153921250000000 ]    mass: 30.973762  - symbol: P  # 49    coordinates: [  0.635595740000000,  0.455632170000000,  0.356083260000000 ]    mass: 30.973762  - symbol: P  # 50    coordinates: [  0.171609860000000,  0.423753450000000,  0.346078750000000 ]    mass: 30.973762  - symbol: P  # 51    coordinates: [  0.671609860000000,  0.076246550000000,  0.153921250000000 ]    mass: 30.973762  - symbol: P  # 52    coordinates: [  0.328390140000000,  0.576246550000000,  0.846078750000000 ]    mass: 30.973762  - symbol: P  # 53    coordinates: [  0.135595740000000,  0.044367830000000,  0.143916740000000 ]    mass: 30.973762  - symbol: P  # 54    coordinates: [  0.864404260000000,  0.544367830000000,  0.856083260000000 ]    mass: 30.973762  - symbol: P  # 55    coordinates: [  0.364404260000000,  0.955632170000000,  0.643916740000000 ]    mass: 30.973762  - symbol: P  # 56    coordinates: [  0.864404260000000,  0.955632170000000,  0.856083260000000 ]    mass: 30.973762  - symbol: Hg # 57    coordinates: [  0.187210530000000,  0.250000000000000,  0.013271620000000 ]    mass: 200.590000  - symbol: Hg # 58    coordinates: [  0.687210530000000,  0.250000000000000,  0.486728380000000 ]    mass: 200.590000  - symbol: Hg # 59    coordinates: [  0.312789470000000,  0.750000000000000,  0.513271620000000 ]    mass: 200.590000  - symbol: Hg # 60    coordinates: [  0.812789470000000,  0.750000000000000,  0.986728380000000 ]    mass: 200.590000  - symbol: Pb # 61    coordinates: [  0.176133500000000,  0.750000000000000,  0.092590670000000 ]    mass: 207.200000  - symbol: Pb # 62    coordinates: [  0.823866500000000,  0.250000000000000,  0.907409330000000 ]    mass: 207.200000  - symbol: Pb # 63    coordinates: [  0.323866500000000,  0.250000000000000,  0.592590670000000 ]    mass: 207.200000  - symbol: Pb # 64    coordinates: [  0.676133500000000,  0.750000000000000,  0.407409330000000 ]    mass: 207.200000  reciprocal_lattice: # without 2pi  - [     0.078771946550610,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.101381915498577,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.095582611290579 ] # c*unit_cell:  lattice:  - [    12.694874810000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.863692110000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.462154010000001 ] # c  points:  - symbol: P  # 1    coordinates: [  0.828390140000000,  0.923753450000000,  0.653921250000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.364404260000000,  0.544367830000000,  0.643916740000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.635595740000000,  0.044367830000000,  0.356083260000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.135595740000000,  0.455632170000000,  0.143916740000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.464055950000000,  0.750000000000000,  0.337265010000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.535944050000000,  0.250000000000000,  0.662734990000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.035944050000000,  0.250000000000000,  0.837265010000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.964055950000000,  0.750000000000000,  0.162734990000000 ]    mass: 30.973762    reduced_to: 8  - symbol: P  # 9    coordinates: [  0.464611730000000,  0.076117100000000,  0.347545610000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.535388270000000,  0.576117100000000,  0.652454390000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.035388270000000,  0.923882900000000,  0.847545610000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.964611730000000,  0.423882900000000,  0.152454390000000 ]    mass: 30.973762    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.535388270000000,  0.923882900000000,  0.652454390000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.464611730000000,  0.423882900000000,  0.347545610000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.964611730000000,  0.076117100000000,  0.152454390000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.035388270000000,  0.576117100000000,  0.847545610000000 ]    mass: 30.973762    reduced_to: 16  - symbol: P  # 17    coordinates: [  0.434609040000000,  0.250000000000000,  0.218293870000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.565390960000000,  0.750000000000000,  0.781706130000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 19    coordinates: [  0.065390960000000,  0.750000000000000,  0.718293870000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.934609040000000,  0.250000000000000,  0.281706130000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 21    coordinates: [  0.422875320000000,  0.583517730000000,  0.206110730000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.577124680000000,  0.083517730000000,  0.793889270000000 ]    mass: 30.973762    reduced_to: 22  - symbol: P  # 23    coordinates: [  0.077124680000000,  0.416482270000000,  0.706110730000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.922875320000000,  0.916482270000000,  0.293889270000000 ]    mass: 30.973762    reduced_to: 24  - symbol: P  # 25    coordinates: [  0.577124680000000,  0.416482270000000,  0.793889270000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.422875320000000,  0.916482270000000,  0.206110730000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 27    coordinates: [  0.922875320000000,  0.583517730000000,  0.293889270000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.077124680000000,  0.083517730000000,  0.706110730000000 ]    mass: 30.973762    reduced_to: 28  - symbol: P  # 29    coordinates: [  0.074395810000000,  0.250000000000000,  0.410614560000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.925604190000000,  0.750000000000000,  0.589385440000000 ]    mass: 30.973762    reduced_to: 30  - symbol: P  # 31    coordinates: [  0.425604190000000,  0.750000000000000,  0.910614560000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.574395810000000,  0.250000000000000,  0.089385440000000 ]    mass: 30.973762    reduced_to: 32  - symbol: P  # 33    coordinates: [  0.063865310000000,  0.580483040000000,  0.427978280000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 34    coordinates: [  0.936134690000000,  0.080483040000000,  0.572021720000000 ]    mass: 30.973762    reduced_to: 34  - symbol: P  # 35    coordinates: [  0.436134690000000,  0.419516960000000,  0.927978280000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 36    coordinates: [  0.563865310000000,  0.919516960000000,  0.072021720000000 ]    mass: 30.973762    reduced_to: 36  - symbol: P  # 37    coordinates: [  0.936134690000000,  0.419516960000000,  0.572021720000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 38    coordinates: [  0.063865310000000,  0.919516960000000,  0.427978280000000 ]    mass: 30.973762    reduced_to: 38  - symbol: P  # 39    coordinates: [  0.563865310000000,  0.580483040000000,  0.072021720000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 40    coordinates: [  0.436134690000000,  0.080483040000000,  0.927978280000000 ]    mass: 30.973762    reduced_to: 40  - symbol: P  # 41    coordinates: [  0.162473730000000,  0.750000000000000,  0.358666600000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 42    coordinates: [  0.837526270000000,  0.250000000000000,  0.641333400000000 ]    mass: 30.973762    reduced_to: 42  - symbol: P  # 43    coordinates: [  0.337526270000000,  0.250000000000000,  0.858666600000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 44    coordinates: [  0.662473730000000,  0.750000000000000,  0.141333400000000 ]    mass: 30.973762    reduced_to: 44  - symbol: P  # 45    coordinates: [  0.171609860000000,  0.076246550000000,  0.346078750000000 ]    mass: 30.973762    reduced_to: 45  - symbol: P  # 46    coordinates: [  0.828390140000000,  0.576246550000000,  0.653921250000000 ]    mass: 30.973762    reduced_to: 46  - symbol: P  # 47    coordinates: [  0.328390140000000,  0.923753450000000,  0.846078750000000 ]    mass: 30.973762    reduced_to: 47  - symbol: P  # 48    coordinates: [  0.671609860000000,  0.423753450000000,  0.153921250000000 ]    mass: 30.973762    reduced_to: 48  - symbol: P  # 49    coordinates: [  0.635595740000000,  0.455632170000000,  0.356083260000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 50    coordinates: [  0.171609860000000,  0.423753450000000,  0.346078750000000 ]    mass: 30.973762    reduced_to: 50  - symbol: P  # 51    coordinates: [  0.671609860000000,  0.076246550000000,  0.153921250000000 ]    mass: 30.973762    reduced_to: 51  - symbol: P  # 52    coordinates: [  0.328390140000000,  0.576246550000000,  0.846078750000000 ]    mass: 30.973762    reduced_to: 52  - symbol: P  # 53    coordinates: [  0.135595740000000,  0.044367830000000,  0.143916740000000 ]    mass: 30.973762    reduced_to: 53  - symbol: P  # 54    coordinates: [  0.864404260000000,  0.544367830000000,  0.856083260000000 ]    mass: 30.973762    reduced_to: 54  - symbol: P  # 55    coordinates: [  0.364404260000000,  0.955632170000000,  0.643916740000000 ]    mass: 30.973762    reduced_to: 55  - symbol: P  # 56    coordinates: [  0.864404260000000,  0.955632170000000,  0.856083260000000 ]    mass: 30.973762    reduced_to: 56  - symbol: Hg # 57    coordinates: [  0.187210530000000,  0.250000000000000,  0.013271620000000 ]    mass: 200.590000    reduced_to: 57  - symbol: Hg # 58    coordinates: [  0.687210530000000,  0.250000000000000,  0.486728380000000 ]    mass: 200.590000    reduced_to: 58  - symbol: Hg # 59    coordinates: [  0.312789470000000,  0.750000000000000,  0.513271620000000 ]    mass: 200.590000    reduced_to: 59  - symbol: Hg # 60    coordinates: [  0.812789470000000,  0.750000000000000,  0.986728380000000 ]    mass: 200.590000    reduced_to: 60  - symbol: Pb # 61    coordinates: [  0.176133500000000,  0.750000000000000,  0.092590670000000 ]    mass: 207.200000    reduced_to: 61  - symbol: Pb # 62    coordinates: [  0.823866500000000,  0.250000000000000,  0.907409330000000 ]    mass: 207.200000    reduced_to: 62  - symbol: Pb # 63    coordinates: [  0.323866500000000,  0.250000000000000,  0.592590670000000 ]    mass: 207.200000    reduced_to: 63  - symbol: Pb # 64    coordinates: [  0.676133500000000,  0.750000000000000,  0.407409330000000 ]    mass: 207.200000    reduced_to: 64supercell:  lattice:  - [    12.694874810000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    19.727384220000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.462154010000001 ] # c  points:  - symbol: P  # 1    coordinates: [  0.828390140000000,  0.461876725000000,  0.653921250000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.828390140000000,  0.961876725000000,  0.653921250000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 3    coordinates: [  0.364404260000000,  0.272183915000000,  0.643916740000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.364404260000000,  0.772183915000000,  0.643916740000000 ]    mass: 30.973762    reduced_to: 3  - 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