# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bcc53571-5cc2-4aa4-973c-8458c9cd37b0/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 Pt3I8 / P4_12_12 (92) / materials id 28320](https://mdr.nims.go.jp/datasets/8d8f0dca-a17a-430d-9d2c-fd3682dd6080)

## 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: "P4_12_12"  number: 92  Hall_symbol: "P 4abw 2nw"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    11.633224380000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.633224380000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.707092469999999 ] # c  points:  - symbol: I  # 1    coordinates: [  0.125331890000000,  0.352848990000000,  0.502322560000000 ]    mass: 126.904470  - symbol: I  # 2    coordinates: [  0.874668110000000,  0.647151010000000,  0.002322560000000 ]    mass: 126.904470  - symbol: I  # 3    coordinates: [  0.852848990000000,  0.374668110000000,  0.252322560000000 ]    mass: 126.904470  - symbol: I  # 4    coordinates: [  0.147151010000000,  0.625331890000000,  0.752322560000000 ]    mass: 126.904470  - symbol: I  # 5    coordinates: [  0.352848990000000,  0.125331890000000,  0.497677440000000 ]    mass: 126.904470  - symbol: I  # 6    coordinates: [  0.374668110000000,  0.852848990000000,  0.747677440000000 ]    mass: 126.904470  - symbol: I  # 7    coordinates: [  0.625331890000000,  0.147151010000000,  0.247677440000000 ]    mass: 126.904470  - symbol: I  # 8    coordinates: [  0.647151010000000,  0.874668110000000,  0.997677440000000 ]    mass: 126.904470  - symbol: I  # 9    coordinates: [  0.121944300000000,  0.890576450000000,  0.469417160000000 ]    mass: 126.904470  - symbol: I  # 10    coordinates: [  0.878055700000000,  0.109423550000000,  0.969417160000000 ]    mass: 126.904470  - symbol: I  # 11    coordinates: [  0.390576450000000,  0.378055700000000,  0.219417160000000 ]    mass: 126.904470  - symbol: I  # 12    coordinates: [  0.609423550000000,  0.621944300000000,  0.719417160000000 ]    mass: 126.904470  - symbol: I  # 13    coordinates: [  0.375849300000000,  0.095496560000000,  0.981316930000000 ]    mass: 126.904470  - symbol: I  # 14    coordinates: [  0.404503440000000,  0.875849300000000,  0.231316930000000 ]    mass: 126.904470  - symbol: I  # 15    coordinates: [  0.595496560000000,  0.124150700000000,  0.731316930000000 ]    mass: 126.904470  - symbol: I  # 16    coordinates: [  0.624150700000000,  0.904503440000000,  0.481316930000000 ]    mass: 126.904470  - symbol: I  # 17    coordinates: [  0.875849300000000,  0.404503440000000,  0.768683070000000 ]    mass: 126.904470  - symbol: I  # 18    coordinates: [  0.124150700000000,  0.595496560000000,  0.268683070000000 ]    mass: 126.904470  - symbol: I  # 19    coordinates: [  0.095496560000000,  0.375849300000000,  0.018683070000000 ]    mass: 126.904470  - symbol: I  # 20    coordinates: [  0.904503440000000,  0.624150700000000,  0.518683070000000 ]    mass: 126.904470  - symbol: I  # 21    coordinates: [  0.388350500000000,  0.645210940000000,  0.994848470000000 ]    mass: 126.904470  - symbol: I  # 22    coordinates: [  0.854789060000000,  0.888350500000000,  0.244848470000000 ]    mass: 126.904470  - symbol: I  # 23    coordinates: [  0.145210940000000,  0.111649500000000,  0.744848470000000 ]    mass: 126.904470  - symbol: I  # 24    coordinates: [  0.611649500000000,  0.354789060000000,  0.494848470000000 ]    mass: 126.904470  - symbol: I  # 25    coordinates: [  0.888350500000000,  0.854789060000000,  0.755151530000000 ]    mass: 126.904470  - symbol: I  # 26    coordinates: [  0.111649500000000,  0.145210940000000,  0.255151530000000 ]    mass: 126.904470  - symbol: I  # 27    coordinates: [  0.645210940000000,  0.388350500000000,  0.005151530000000 ]    mass: 126.904470  - symbol: I  # 28    coordinates: [  0.354789060000000,  0.611649500000000,  0.505151530000000 ]    mass: 126.904470  - symbol: I  # 29    coordinates: [  0.109423550000000,  0.878055700000000,  0.030582840000000 ]    mass: 126.904470  - symbol: I  # 30    coordinates: [  0.621944300000000,  0.609423550000000,  0.280582840000000 ]    mass: 126.904470  - symbol: I  # 31    coordinates: [  0.378055700000000,  0.390576450000000,  0.780582840000000 ]    mass: 126.904470  - symbol: I  # 32    coordinates: [  0.890576450000000,  0.121944300000000,  0.530582840000000 ]    mass: 126.904470  - symbol: Pt # 33    coordinates: [  0.130307590000000,  0.622968740000000,  0.510764890000000 ]    mass: 195.084000  - symbol: Pt # 34    coordinates: [  0.869692410000000,  0.377031260000000,  0.010764890000000 ]    mass: 195.084000  - symbol: Pt # 35    coordinates: [  0.122968740000000,  0.369692410000000,  0.260764890000000 ]    mass: 195.084000  - symbol: Pt # 36    coordinates: [  0.877031260000000,  0.630307590000000,  0.760764890000000 ]    mass: 195.084000  - symbol: Pt # 37    coordinates: [  0.622968740000000,  0.130307590000000,  0.489235110000000 ]    mass: 195.084000  - symbol: Pt # 38    coordinates: [  0.369692410000000,  0.122968740000000,  0.739235110000000 ]    mass: 195.084000  - symbol: Pt # 39    coordinates: [  0.630307590000000,  0.877031260000000,  0.239235110000000 ]    mass: 195.084000  - symbol: Pt # 40    coordinates: [  0.377031260000000,  0.869692410000000,  0.989235110000000 ]    mass: 195.084000  - symbol: Pt # 41    coordinates: [  0.121105370000000,  0.121105370000000,  0.500000000000000 ]    mass: 195.084000  - symbol: Pt # 42    coordinates: [  0.378894630000000,  0.621105370000000,  0.750000000000000 ]    mass: 195.084000  - symbol: Pt # 43    coordinates: [  0.621105370000000,  0.378894630000000,  0.250000000000000 ]    mass: 195.084000  - symbol: Pt # 44    coordinates: [  0.878894630000000,  0.878894630000000,  0.000000000000000 ]    mass: 195.084000  reciprocal_lattice: # without 2pi  - [     0.085960690461641,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.085960690461641,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.093396036580601 ] # c*unit_cell:  lattice:  - [    11.633224380000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.633224380000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.707092469999999 ] # c  points:  - symbol: I  # 1    coordinates: [  0.125331890000000,  0.352848990000000,  0.502322560000000 ]    mass: 126.904470    reduced_to: 1  - symbol: I  # 2    coordinates: [  0.874668110000000,  0.647151010000000,  0.002322560000000 ]    mass: 126.904470    reduced_to: 2  - symbol: I  # 3    coordinates: [  0.852848990000000,  0.374668110000000,  0.252322560000000 ]    mass: 126.904470    reduced_to: 3  - symbol: I  # 4    coordinates: [  0.147151010000000,  0.625331890000000,  0.752322560000000 ]    mass: 126.904470    reduced_to: 4  - symbol: I  # 5    coordinates: [  0.352848990000000,  0.125331890000000,  0.497677440000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 6    coordinates: [  0.374668110000000,  0.852848990000000,  0.747677440000000 ]    mass: 126.904470    reduced_to: 6  - symbol: I  # 7    coordinates: [  0.625331890000000,  0.147151010000000,  0.247677440000000 ]    mass: 126.904470    reduced_to: 7  - symbol: I  # 8    coordinates: [  0.647151010000000,  0.874668110000000,  0.997677440000000 ]    mass: 126.904470    reduced_to: 8  - symbol: I  # 9    coordinates: [  0.121944300000000,  0.890576450000000,  0.469417160000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 10    coordinates: [  0.878055700000000,  0.109423550000000,  0.969417160000000 ]    mass: 126.904470    reduced_to: 10  - symbol: I  # 11    coordinates: [  0.390576450000000,  0.378055700000000,  0.219417160000000 ]    mass: 126.904470    reduced_to: 11  - symbol: I  # 12    coordinates: [  0.609423550000000,  0.621944300000000,  0.719417160000000 ]    mass: 126.904470    reduced_to: 12  - symbol: I  # 13    coordinates: [  0.375849300000000,  0.095496560000000,  0.981316930000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 14    coordinates: [  0.404503440000000,  0.875849300000000,  0.231316930000000 ]    mass: 126.904470    reduced_to: 14  - symbol: I  # 15    coordinates: [  0.595496560000000,  0.124150700000000,  0.731316930000000 ]    mass: 126.904470    reduced_to: 15  - symbol: I  # 16    coordinates: [  0.624150700000000,  0.904503440000000,  0.481316930000000 ]    mass: 126.904470    reduced_to: 16  - symbol: I  # 17    coordinates: [  0.875849300000000,  0.404503440000000,  0.768683070000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 18    coordinates: [  0.124150700000000,  0.595496560000000,  0.268683070000000 ]    mass: 126.904470    reduced_to: 18  - symbol: I  # 19    coordinates: [  0.095496560000000,  0.375849300000000,  0.018683070000000 ]    mass: 126.904470    reduced_to: 19  - symbol: I  # 20    coordinates: [  0.904503440000000,  0.624150700000000,  0.518683070000000 ]    mass: 126.904470    reduced_to: 20  - symbol: I  # 21    coordinates: [  0.388350500000000,  0.645210940000000,  0.994848470000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 22    coordinates: [  0.854789060000000,  0.888350500000000,  0.244848470000000 ]    mass: 126.904470    reduced_to: 22  - symbol: I  # 23    coordinates: [  0.145210940000000,  0.111649500000000,  0.744848470000000 ]    mass: 126.904470    reduced_to: 23  - symbol: I  # 24    coordinates: [  0.611649500000000,  0.354789060000000,  0.494848470000000 ]    mass: 126.904470    reduced_to: 24  - symbol: I  # 25    coordinates: [  0.888350500000000,  0.854789060000000,  0.755151530000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 26    coordinates: [  0.111649500000000,  0.145210940000000,  0.255151530000000 ]    mass: 126.904470    reduced_to: 26  - symbol: I  # 27    coordinates: [  0.645210940000000,  0.388350500000000,  0.005151530000000 ]    mass: 126.904470    reduced_to: 27  - symbol: I  # 28    coordinates: [  0.354789060000000,  0.611649500000000,  0.505151530000000 ]    mass: 126.904470    reduced_to: 28  - symbol: I  # 29    coordinates: [  0.109423550000000,  0.878055700000000,  0.030582840000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 30    coordinates: [  0.621944300000000,  0.609423550000000,  0.280582840000000 ]    mass: 126.904470    reduced_to: 30  - symbol: I  # 31    coordinates: [  0.378055700000000,  0.390576450000000,  0.780582840000000 ]    mass: 126.904470    reduced_to: 31  - symbol: I  # 32    coordinates: [  0.890576450000000,  0.121944300000000,  0.530582840000000 ]    mass: 126.904470    reduced_to: 32  - symbol: Pt # 33    coordinates: [  0.130307590000000,  0.622968740000000,  0.510764890000000 ]    mass: 195.084000    reduced_to: 33  - symbol: Pt # 34    coordinates: [  0.869692410000000,  0.377031260000000,  0.010764890000000 ]    mass: 195.084000    reduced_to: 34  - symbol: Pt # 35    coordinates: [  0.122968740000000,  0.369692410000000,  0.260764890000000 ]    mass: 195.084000    reduced_to: 35  - symbol: Pt # 36    coordinates: [  0.877031260000000,  0.630307590000000,  0.760764890000000 ]    mass: 195.084000    reduced_to: 36  - symbol: Pt # 37    coordinates: [  0.622968740000000,  0.130307590000000,  0.489235110000000 ]    mass: 195.084000    reduced_to: 37  - symbol: Pt # 38    coordinates: [  0.369692410000000,  0.122968740000000,  0.739235110000000 ]    mass: 195.084000    reduced_to: 38  - symbol: Pt # 39    coordinates: [  0.630307590000000,  0.877031260000000,  0.239235110000000 ]    mass: 195.084000    reduced_to: 39  - symbol: Pt # 40    coordinates: [  0.377031260000000,  0.869692410000000,  0.989235110000000 ]    mass: 195.084000    reduced_to: 40  - symbol: Pt # 41    coordinates: [  0.121105370000000,  0.121105370000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 41  - symbol: Pt # 42    coordinates: [  0.378894630000000,  0.621105370000000,  0.750000000000000 ]    mass: 195.084000    reduced_to: 42  - symbol: Pt # 43    coordinates: [  0.621105370000000,  0.378894630000000,  0.250000000000000 ]    mass: 195.084000    reduced_to: 43  - symbol: Pt # 44    coordinates: [  0.878894630000000,  0.878894630000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 44supercell:  lattice:  - [    11.633224380000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.633224380000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    21.414184939999998 ] # c  points:  - symbol: I  # 1    coordinates: [  0.125331890000000,  0.352848990000000,  0.251161280000000 ]    mass: 126.904470    reduced_to: 1  - symbol: I  # 2    coordinates: [  0.125331890000000,  0.352848990000000,  0.751161280000000 ]    mass: 126.904470    reduced_to: 1  - symbol: I  # 3    coordinates: [  0.874668110000000,  0.647151010000000,  0.001161280000000 ]    mass: 126.904470    reduced_to: 3  - symbol: I  # 4    coordinates: [  0.874668110000000,  0.647151010000000,  0.501161280000000 ]    mass: 126.904470    reduced_to: 3  - symbol: I  # 5    coordinates: [  0.852848990000000,  0.374668110000000,  0.126161280000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 6    coordinates: [  0.852848990000000,  0.374668110000000,  0.626161280000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 7    coordinates: [  0.147151010000000,  0.625331890000000,  0.376161280000000 ]    mass: 126.904470    reduced_to: 7  - symbol: I  # 8    coordinates: [  0.147151010000000,  0.625331890000000,  0.876161280000000 ]    mass: 126.904470    reduced_to: 7  - symbol: I  # 9    coordinates: [  0.352848990000000,  0.125331890000000,  0.248838720000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 10    coordinates: [  0.352848990000000,  0.125331890000000,  0.748838720000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 11    coordinates: [  0.374668110000000,  0.852848990000000,  0.373838720000000 ]    mass: 126.904470    reduced_to: 11  - symbol: I  # 12    coordinates: [  0.374668110000000,  0.852848990000000,  0.873838720000000 ]    mass: 126.904470    reduced_to: 11  - symbol: I  # 13    coordinates: [  0.625331890000000,  0.147151010000000,  0.123838720000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 14    coordinates: [  0.625331890000000,  0.147151010000000,  0.623838720000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 15    coordinates: [  0.647151010000000,  0.874668110000000,  0.498838720000000 ]    mass: 126.904470    reduced_to: 15  - symbol: I  # 16    coordinates: [  0.647151010000000,  0.874668110000000,  0.998838720000000 ]    mass: 126.904470    reduced_to: 15  - symbol: I  # 17    coordinates: [  0.121944300000000,  0.890576450000000,  0.234708580000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 18    coordinates: [  0.121944300000000,  0.890576450000000,  0.734708580000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 19    coordinates: [  0.878055700000000,  0.109423550000000,  0.484708580000000 ]    mass: 126.904470    reduced_to: 19  - symbol: I  # 20    coordinates: [  0.878055700000000,  0.109423550000000,  0.984708580000000 ]    mass: 126.904470    reduced_to: 19  - symbol: I  # 21    coordinates: [  0.390576450000000,  0.378055700000000,  0.109708580000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 22    coordinates: [  0.390576450000000,  0.378055700000000,  0.609708580000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 23    coordinates: [  0.609423550000000,  0.621944300000000,  0.359708580000000 ]    mass: 126.904470    reduced_to: 23  - symbol: I  # 24    coordinates: [  0.609423550000000,  0.621944300000000,  0.859708580000000 ]    mass: 126.904470    reduced_to: 23  - symbol: I  # 25    coordinates: [  0.375849300000000,  0.095496560000000,  0.490658465000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 26    coordinates: [  0.375849300000000,  0.095496560000000,  0.990658465000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 27    coordinates: [  0.404503440000000,  0.875849300000000,  0.115658465000000 ]    mass: 126.904470    reduced_to: 27  - symbol: I  # 28    coordinates: [  0.404503440000000,  0.875849300000000,  0.615658465000000 ]    mass: 126.904470    reduced_to: 27  - symbol: I  # 29    coordinates: [  0.595496560000000,  0.124150700000000,  0.365658465000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 30    coordinates: [  0.595496560000000,  0.124150700000000,  0.865658465000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 31    coordinates: [  0.624150700000000,  0.904503440000000,  0.240658465000000 ]    mass: 126.904470    reduced_to: 31  - symbol: I  # 32    coordinates: [  0.624150700000000,  0.904503440000000,  0.740658465000000 ]    mass: 126.904470    reduced_to: 31  - symbol: I  # 33    coordinates: [  0.875849300000000,  0.404503440000000,  0.384341535000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 34    coordinates: [  0.875849300000000,  0.404503440000000,  0.884341535000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 35    coordinates: [  0.124150700000000,  0.595496560000000,  0.134341535000000 ]    mass: 126.904470    reduced_to: 35  - symbol: I  # 36    coordinates: [  0.124150700000000,  0.595496560000000,  0.634341535000000 ]    mass: 126.904470    reduced_to: 35  - symbol: I  # 37    coordinates: [  0.095496560000000,  0.375849300000000,  0.009341535000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 38    coordinates: [  0.095496560000000,  0.375849300000000,  0.509341535000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 39    coordinates: [  0.904503440000000,  0.624150700000000,  0.259341535000000 ]    mass: 126.904470    reduced_to: 39  - symbol: I  # 40    coordinates: [  0.904503440000000,  0.624150700000000,  0.759341535000000 ]    mass: 126.904470    reduced_to: 39  - symbol: I  # 41    coordinates: [  0.388350500000000,  0.645210940000000,  0.497424235000000 ]    mass: 126.904470    reduced_to: 41  - 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