# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/84c96eb3-4d50-4fb1-8b81-7c4768a4d3db/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 Mo6PbI14 / Pn-3 (201) / materials id 569225](https://mdr.nims.go.jp/datasets/ec3f72f0-18f0-45c2-b315-6cf87fa7e637)

## 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: "Pn-3"  number: 201  Hall_symbol: "P 2 2 3 -1n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    14.407912880000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.407912880000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.407912880000000 ] # c  points:  - symbol: Mo # 1    coordinates: [  0.783162010000000,  0.873704560000000,  0.723906500000000 ]    mass: 95.960000  - symbol: Mo # 2    coordinates: [  0.723906500000000,  0.783162010000000,  0.873704560000000 ]    mass: 95.960000  - symbol: Mo # 3    coordinates: [  0.626295440000000,  0.223906500000000,  0.283162010000000 ]    mass: 95.960000  - symbol: Mo # 4    coordinates: [  0.276093500000000,  0.216837990000000,  0.873704560000000 ]    mass: 95.960000  - symbol: Mo # 5    coordinates: [  0.776093500000000,  0.283162010000000,  0.373704560000000 ]    mass: 95.960000  - symbol: Mo # 6    coordinates: [  0.373704560000000,  0.776093500000000,  0.283162010000000 ]    mass: 95.960000  - symbol: Mo # 7    coordinates: [  0.776093500000000,  0.716837990000000,  0.626295440000000 ]    mass: 95.960000  - symbol: Mo # 8    coordinates: [  0.223906500000000,  0.716837990000000,  0.373704560000000 ]    mass: 95.960000  - symbol: Mo # 9    coordinates: [  0.283162010000000,  0.373704560000000,  0.776093500000000 ]    mass: 95.960000  - symbol: Mo # 10    coordinates: [  0.283162010000000,  0.626295440000000,  0.223906500000000 ]    mass: 95.960000  - symbol: Mo # 11    coordinates: [  0.373704560000000,  0.223906500000000,  0.716837990000000 ]    mass: 95.960000  - symbol: Mo # 12    coordinates: [  0.223906500000000,  0.283162010000000,  0.626295440000000 ]    mass: 95.960000  - symbol: Mo # 13    coordinates: [  0.873704560000000,  0.723906500000000,  0.783162010000000 ]    mass: 95.960000  - symbol: Mo # 14    coordinates: [  0.716837990000000,  0.626295440000000,  0.776093500000000 ]    mass: 95.960000  - symbol: Mo # 15    coordinates: [  0.716837990000000,  0.373704560000000,  0.223906500000000 ]    mass: 95.960000  - symbol: Mo # 16    coordinates: [  0.873704560000000,  0.276093500000000,  0.216837990000000 ]    mass: 95.960000  - symbol: Mo # 17    coordinates: [  0.126295440000000,  0.276093500000000,  0.783162010000000 ]    mass: 95.960000  - symbol: Mo # 18    coordinates: [  0.216837990000000,  0.126295440000000,  0.723906500000000 ]    mass: 95.960000  - symbol: Mo # 19    coordinates: [  0.126295440000000,  0.723906500000000,  0.216837990000000 ]    mass: 95.960000  - symbol: Mo # 20    coordinates: [  0.626295440000000,  0.776093500000000,  0.716837990000000 ]    mass: 95.960000  - symbol: Mo # 21    coordinates: [  0.276093500000000,  0.783162010000000,  0.126295440000000 ]    mass: 95.960000  - symbol: Mo # 22    coordinates: [  0.216837990000000,  0.873704560000000,  0.276093500000000 ]    mass: 95.960000  - symbol: Mo # 23    coordinates: [  0.723906500000000,  0.216837990000000,  0.126295440000000 ]    mass: 95.960000  - symbol: Mo # 24    coordinates: [  0.783162010000000,  0.126295440000000,  0.276093500000000 ]    mass: 95.960000  - symbol: Pb # 25    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 207.200000  - symbol: Pb # 26    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 207.200000  - symbol: Pb # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 207.200000  - symbol: Pb # 28    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 207.200000  - symbol: I  # 29    coordinates: [  0.129257710000000,  0.561111950000000,  0.315438760000000 ]    mass: 126.904470  - symbol: I  # 30    coordinates: [  0.057719830000000,  0.677274240000000,  0.836972850000000 ]    mass: 126.904470  - symbol: I  # 31    coordinates: [  0.629257710000000,  0.938888050000000,  0.815438760000000 ]    mass: 126.904470  - symbol: I  # 32    coordinates: [  0.370742290000000,  0.938888050000000,  0.184561240000000 ]    mass: 126.904470  - symbol: I  # 33    coordinates: [  0.438888050000000,  0.684561240000000,  0.129257710000000 ]    mass: 126.904470  - symbol: I  # 34    coordinates: [  0.184561240000000,  0.370742290000000,  0.938888050000000 ]    mass: 126.904470  - symbol: I  # 35    coordinates: [  0.114376450000000,  0.885623550000000,  0.114376450000000 ]    mass: 126.904470  - symbol: I  # 36    coordinates: [  0.336972850000000,  0.442280170000000,  0.177274240000000 ]    mass: 126.904470  - symbol: I  # 37    coordinates: [  0.315438760000000,  0.870742290000000,  0.438888050000000 ]    mass: 126.904470  - symbol: I  # 38    coordinates: [  0.684561240000000,  0.870742290000000,  0.561111950000000 ]    mass: 126.904470  - symbol: I  # 39    coordinates: [  0.885623550000000,  0.114376450000000,  0.114376450000000 ]    mass: 126.904470  - symbol: I  # 40    coordinates: [  0.177274240000000,  0.336972850000000,  0.442280170000000 ]    mass: 126.904470  - symbol: I  # 41    coordinates: [  0.870742290000000,  0.438888050000000,  0.315438760000000 ]    mass: 126.904470  - symbol: I  # 42    coordinates: [  0.938888050000000,  0.184561240000000,  0.370742290000000 ]    mass: 126.904470  - symbol: I  # 43    coordinates: [  0.663027150000000,  0.442280170000000,  0.822725760000000 ]    mass: 126.904470  - symbol: I  # 44    coordinates: [  0.557719830000000,  0.822725760000000,  0.336972850000000 ]    mass: 126.904470  - symbol: I  # 45    coordinates: [  0.322725760000000,  0.836972850000000,  0.942280170000000 ]    mass: 126.904470  - symbol: I  # 46    coordinates: [  0.385623550000000,  0.385623550000000,  0.614376450000000 ]    mass: 126.904470  - symbol: I  # 47    coordinates: [  0.557719830000000,  0.177274240000000,  0.663027150000000 ]    mass: 126.904470  - symbol: I  # 48    coordinates: [  0.442280170000000,  0.177274240000000,  0.336972850000000 ]    mass: 126.904470  - symbol: I  # 49    coordinates: [  0.114376450000000,  0.114376450000000,  0.885623550000000 ]    mass: 126.904470  - symbol: I  # 50    coordinates: [  0.614376450000000,  0.385623550000000,  0.385623550000000 ]    mass: 126.904470  - symbol: I  # 51    coordinates: [  0.942280170000000,  0.322725760000000,  0.836972850000000 ]    mass: 126.904470  - symbol: I  # 52    coordinates: [  0.385623550000000,  0.614376450000000,  0.385623550000000 ]    mass: 126.904470  - symbol: I  # 53    coordinates: [  0.870742290000000,  0.561111950000000,  0.684561240000000 ]    mass: 126.904470  - symbol: I  # 54    coordinates: [  0.629257710000000,  0.061111950000000,  0.184561240000000 ]    mass: 126.904470  - symbol: I  # 55    coordinates: [  0.942280170000000,  0.677274240000000,  0.163027150000000 ]    mass: 126.904470  - symbol: I  # 56    coordinates: [  0.061111950000000,  0.815438760000000,  0.370742290000000 ]    mass: 126.904470  - symbol: I  # 57    coordinates: [  0.184561240000000,  0.629257710000000,  0.061111950000000 ]    mass: 126.904470  - symbol: I  # 58    coordinates: [  0.677274240000000,  0.836972850000000,  0.057719830000000 ]    mass: 126.904470  - symbol: I  # 59    coordinates: [  0.336972850000000,  0.557719830000000,  0.822725760000000 ]    mass: 126.904470  - symbol: I  # 60    coordinates: [  0.885623550000000,  0.885623550000000,  0.885623550000000 ]    mass: 126.904470  - symbol: I  # 61    coordinates: [  0.815438760000000,  0.370742290000000,  0.061111950000000 ]    mass: 126.904470  - symbol: I  # 62    coordinates: [  0.614376450000000,  0.614376450000000,  0.614376450000000 ]    mass: 126.904470  - symbol: I  # 63    coordinates: [  0.057719830000000,  0.322725760000000,  0.163027150000000 ]    mass: 126.904470  - symbol: I  # 64    coordinates: [  0.315438760000000,  0.129257710000000,  0.561111950000000 ]    mass: 126.904470  - symbol: I  # 65    coordinates: [  0.938888050000000,  0.815438760000000,  0.629257710000000 ]    mass: 126.904470  - symbol: I  # 66    coordinates: [  0.177274240000000,  0.663027150000000,  0.557719830000000 ]    mass: 126.904470  - symbol: I  # 67    coordinates: [  0.836972850000000,  0.057719830000000,  0.677274240000000 ]    mass: 126.904470  - symbol: I  # 68    coordinates: [  0.061111950000000,  0.184561240000000,  0.629257710000000 ]    mass: 126.904470  - symbol: I  # 69    coordinates: [  0.442280170000000,  0.822725760000000,  0.663027150000000 ]    mass: 126.904470  - symbol: I  # 70    coordinates: [  0.663027150000000,  0.557719830000000,  0.177274240000000 ]    mass: 126.904470  - symbol: I  # 71    coordinates: [  0.815438760000000,  0.629257710000000,  0.938888050000000 ]    mass: 126.904470  - symbol: I  # 72    coordinates: [  0.822725760000000,  0.663027150000000,  0.442280170000000 ]    mass: 126.904470  - symbol: I  # 73    coordinates: [  0.561111950000000,  0.315438760000000,  0.129257710000000 ]    mass: 126.904470  - symbol: I  # 74    coordinates: [  0.163027150000000,  0.057719830000000,  0.322725760000000 ]    mass: 126.904470  - symbol: I  # 75    coordinates: [  0.322725760000000,  0.163027150000000,  0.057719830000000 ]    mass: 126.904470  - symbol: I  # 76    coordinates: [  0.129257710000000,  0.438888050000000,  0.684561240000000 ]    mass: 126.904470  - symbol: I  # 77    coordinates: [  0.822725760000000,  0.336972850000000,  0.557719830000000 ]    mass: 126.904470  - symbol: I  # 78    coordinates: [  0.677274240000000,  0.163027150000000,  0.942280170000000 ]    mass: 126.904470  - symbol: I  # 79    coordinates: [  0.438888050000000,  0.315438760000000,  0.870742290000000 ]    mass: 126.904470  - symbol: I  # 80    coordinates: [  0.836972850000000,  0.942280170000000,  0.322725760000000 ]    mass: 126.904470  - symbol: I  # 81    coordinates: [  0.561111950000000,  0.684561240000000,  0.870742290000000 ]    mass: 126.904470  - symbol: I  # 82    coordinates: [  0.370742290000000,  0.061111950000000,  0.815438760000000 ]    mass: 126.904470  - symbol: I  # 83    coordinates: [  0.163027150000000,  0.942280170000000,  0.677274240000000 ]    mass: 126.904470  - symbol: I  # 84    coordinates: [  0.684561240000000,  0.129257710000000,  0.438888050000000 ]    mass: 126.904470  reciprocal_lattice: # without 2pi  - [     0.069406305294095,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.069406305294095,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.069406305294095 ] # c*unit_cell:  lattice:  - [    14.407912880000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.407912880000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.407912880000000 ] # c  points:  - symbol: Mo # 1    coordinates: [  0.783162010000000,  0.873704560000000,  0.723906500000000 ]    mass: 95.960000    reduced_to: 1  - symbol: Mo # 2    coordinates: [  0.723906500000000,  0.783162010000000,  0.873704560000000 ]    mass: 95.960000    reduced_to: 2  - symbol: Mo # 3    coordinates: [  0.626295440000000,  0.223906500000000,  0.283162010000000 ]    mass: 95.960000    reduced_to: 3  - symbol: Mo # 4    coordinates: [  0.276093500000000,  0.216837990000000,  0.873704560000000 ]    mass: 95.960000    reduced_to: 4  - symbol: Mo # 5    coordinates: [  0.776093500000000,  0.283162010000000,  0.373704560000000 ]    mass: 95.960000    reduced_to: 5  - symbol: Mo # 6    coordinates: [  0.373704560000000,  0.776093500000000,  0.283162010000000 ]    mass: 95.960000    reduced_to: 6  - symbol: Mo # 7    coordinates: [  0.776093500000000,  0.716837990000000,  0.626295440000000 ]    mass: 95.960000    reduced_to: 7  - symbol: Mo # 8    coordinates: [  0.223906500000000,  0.716837990000000,  0.373704560000000 ]    mass: 95.960000    reduced_to: 8  - symbol: Mo # 9    coordinates: [  0.283162010000000,  0.373704560000000,  0.776093500000000 ]    mass: 95.960000    reduced_to: 9  - symbol: Mo # 10    coordinates: [  0.283162010000000,  0.626295440000000,  0.223906500000000 ]    mass: 95.960000    reduced_to: 10  - symbol: Mo # 11    coordinates: [  0.373704560000000,  0.223906500000000,  0.716837990000000 ]    mass: 95.960000    reduced_to: 11  - symbol: Mo # 12    coordinates: [  0.223906500000000,  0.283162010000000,  0.626295440000000 ]    mass: 95.960000    reduced_to: 12  - symbol: Mo # 13    coordinates: [  0.873704560000000,  0.723906500000000,  0.783162010000000 ]    mass: 95.960000    reduced_to: 13  - symbol: Mo # 14    coordinates: [  0.716837990000000,  0.626295440000000,  0.776093500000000 ]    mass: 95.960000    reduced_to: 14  - symbol: Mo # 15    coordinates: [  0.716837990000000,  0.373704560000000,  0.223906500000000 ]    mass: 95.960000    reduced_to: 15  - symbol: Mo # 16    coordinates: [  0.873704560000000,  0.276093500000000,  0.216837990000000 ]    mass: 95.960000    reduced_to: 16  - symbol: Mo # 17    coordinates: [  0.126295440000000,  0.276093500000000,  0.783162010000000 ]    mass: 95.960000    reduced_to: 17  - symbol: Mo # 18    coordinates: [  0.216837990000000,  0.126295440000000,  0.723906500000000 ]    mass: 95.960000    reduced_to: 18  - symbol: Mo # 19    coordinates: [  0.126295440000000,  0.723906500000000,  0.216837990000000 ]    mass: 95.960000    reduced_to: 19  - symbol: Mo # 20    coordinates: [  0.626295440000000,  0.776093500000000,  0.716837990000000 ]    mass: 95.960000    reduced_to: 20  - symbol: Mo # 21    coordinates: [  0.276093500000000,  0.783162010000000,  0.126295440000000 ]    mass: 95.960000    reduced_to: 21  - symbol: Mo # 22    coordinates: [  0.216837990000000,  0.873704560000000,  0.276093500000000 ]    mass: 95.960000    reduced_to: 22  - symbol: Mo # 23    coordinates: [  0.723906500000000,  0.216837990000000,  0.126295440000000 ]    mass: 95.960000    reduced_to: 23  - symbol: Mo # 24    coordinates: [  0.783162010000000,  0.126295440000000,  0.276093500000000 ]    mass: 95.960000    reduced_to: 24  - symbol: Pb # 25    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 25  - symbol: Pb # 26    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 26  - symbol: Pb # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 27  - symbol: Pb # 28    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 28  - symbol: I  # 29    coordinates: [  0.129257710000000,  0.561111950000000,  0.315438760000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 30    coordinates: [  0.057719830000000,  0.677274240000000,  0.836972850000000 ]    mass: 126.904470    reduced_to: 30  - symbol: I  # 31    coordinates: [  0.629257710000000,  0.938888050000000,  0.815438760000000 ]    mass: 126.904470    reduced_to: 31  - symbol: I  # 32    coordinates: [  0.370742290000000,  0.938888050000000,  0.184561240000000 ]    mass: 126.904470    reduced_to: 32  - symbol: I  # 33    coordinates: [  0.438888050000000,  0.684561240000000,  0.129257710000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 34    coordinates: [  0.184561240000000,  0.370742290000000,  0.938888050000000 ]    mass: 126.904470    reduced_to: 34  - symbol: I  # 35    coordinates: [  0.114376450000000,  0.885623550000000,  0.114376450000000 ]    mass: 126.904470    reduced_to: 35  - symbol: I  # 36    coordinates: [  0.336972850000000,  0.442280170000000,  0.177274240000000 ]    mass: 126.904470    reduced_to: 36  - symbol: I  # 37    coordinates: [  0.315438760000000,  0.870742290000000,  0.438888050000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 38    coordinates: [  0.684561240000000,  0.870742290000000,  0.561111950000000 ]    mass: 126.904470    reduced_to: 38  - symbol: I  # 39    coordinates: [  0.885623550000000,  0.114376450000000,  0.114376450000000 ]    mass: 126.904470    reduced_to: 39  - symbol: I  # 40    coordinates: [  0.177274240000000,  0.336972850000000,  0.442280170000000 ]    mass: 126.904470    reduced_to: 40  - symbol: I  # 41    coordinates: [  0.870742290000000,  0.438888050000000,  0.315438760000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 42    coordinates: [  0.938888050000000,  0.184561240000000,  0.370742290000000 ]    mass: 126.904470    reduced_to: 42  - symbol: I  # 43    coordinates: [  0.663027150000000,  0.442280170000000,  0.822725760000000 ]    mass: 126.904470    reduced_to: 43  - symbol: I  # 44    coordinates: [  0.557719830000000,  0.822725760000000,  0.336972850000000 ]    mass: 126.904470    reduced_to: 44  - symbol: I  # 45    coordinates: [  0.322725760000000,  0.836972850000000,  0.942280170000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 46    coordinates: [  0.385623550000000,  0.385623550000000,  0.614376450000000 ]    mass: 126.904470    reduced_to: 46  - symbol: I  # 47    coordinates: [  0.557719830000000,  0.177274240000000,  0.663027150000000 ]    mass: 126.904470    reduced_to: 47  - symbol: I  # 48    coordinates: [  0.442280170000000,  0.177274240000000,  0.336972850000000 ]    mass: 126.904470    reduced_to: 48  - symbol: I  # 49    coordinates: [  0.114376450000000,  0.114376450000000,  0.885623550000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 50    coordinates: [  0.614376450000000,  0.385623550000000,  0.385623550000000 ]    mass: 126.904470    reduced_to: 50  - symbol: I  # 51    coordinates: [  0.942280170000000,  0.322725760000000,  0.836972850000000 ]    mass: 126.904470    reduced_to: 51  - symbol: I  # 52    coordinates: [  0.385623550000000,  0.614376450000000,  0.385623550000000 ]    mass: 126.904470    reduced_to: 52  - symbol: I  # 53    coordinates: [  0.870742290000000,  0.561111950000000,  0.684561240000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 54    coordinates: [  0.629257710000000,  0.061111950000000,  0.184561240000000 ]    mass: 126.904470    reduced_to: 54  - symbol: I  # 55    coordinates: [  0.942280170000000,  0.677274240000000,  0.163027150000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 56    coordinates: [  0.061111950000000,  0.815438760000000,  0.370742290000000 ]    mass: 126.904470    reduced_to: 56  - symbol: I  # 57    coordinates: [  0.184561240000000,  0.629257710000000,  0.061111950000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 58    coordinates: [  0.677274240000000,  0.836972850000000,  0.057719830000000 ]    mass: 126.904470    reduced_to: 58  - symbol: I  # 59    coordinates: [  0.336972850000000,  0.557719830000000,  0.822725760000000 ]    mass: 126.904470    reduced_to: 59  - symbol: I  # 60    coordinates: [  0.885623550000000,  0.885623550000000,  0.885623550000000 ]    mass: 126.904470    reduced_to: 60  - symbol: I  # 61    coordinates: [  0.815438760000000,  0.370742290000000,  0.061111950000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 62    coordinates: [  0.614376450000000,  0.614376450000000,  0.614376450000000 ]    mass: 126.904470    reduced_to: 62  - symbol: I  # 63    coordinates: [  0.057719830000000,  0.322725760000000,  0.163027150000000 ]    mass: 126.904470    reduced_to: 63  - symbol: I  # 64    coordinates: [  0.315438760000000,  0.129257710000000,  0.561111950000000 ]    mass: 126.904470    reduced_to: 64  - symbol: I  # 65    coordinates: [  0.938888050000000,  0.815438760000000,  0.629257710000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 66    coordinates: [  0.177274240000000,  0.663027150000000,  0.557719830000000 ]    mass: 126.904470    reduced_to: 66  - symbol: I  # 67    coordinates: [  0.836972850000000,  0.057719830000000,  0.677274240000000 ]    mass: 126.904470    reduced_to: 67  - symbol: I  # 68    coordinates: [  0.061111950000000,  0.184561240000000,  0.629257710000000 ]    mass: 126.904470    reduced_to: 68  - symbol: I  # 69    coordinates: [  0.442280170000000,  0.822725760000000,  0.663027150000000 ]    mass: 126.904470    reduced_to: 69  - 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