# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/362c9b04-a7e5-40c6-b22b-4fed97d8cd90/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 Ca2Pt3O8 / R-3m (166) / materials id 8710](https://mdr.nims.go.jp/datasets/2fbda767-eba9-42ec-bca7-1291c6463ea3)

## 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: "R-3m"  number: 166  Hall_symbol: "-R 3 2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.114420200000003,     1.798111343333331,     5.066767126666662 ] # a  - [    -3.114420199999997,     1.798111343333331,     5.066767126666662 ] # b  - [     0.000000000000003,    -3.596222686666668,     5.066767126666662 ] # c  points:  - symbol: O  # 1    coordinates: [  0.395436260000000,  0.395436250000002,  0.395436260000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.604563750000000,  0.604563740000003,  0.604563750000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.886848330000000,  0.440826480000002,  0.886848330000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.886848330000000,  0.886848350000002,  0.440826460000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.440826460000000,  0.886848350000002,  0.886848330000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.113151670000000,  0.113151660000003,  0.559173540000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.113151670000000,  0.559173530000003,  0.113151670000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.559173540000000,  0.113151660000003,  0.113151670000000 ]    mass: 15.999400  - symbol: Ca # 9    coordinates: [  0.144548130000000,  0.144548140000003,  0.144548130000000 ]    mass: 40.078000  - symbol: Ca # 10    coordinates: [  0.855451860000000,  0.855451860000003,  0.855451860000000 ]    mass: 40.078000  - symbol: Pt # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 195.084000  - symbol: Pt # 12    coordinates: [  1.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 195.084000  - symbol: Pt # 13    coordinates: [  0.500000000000000,  1.000000000000000,  0.500000000000000 ]    mass: 195.084000  reciprocal_lattice: # without 2pi  - [     0.160543525886456,     0.092689847758649,     0.065788169260628 ] # a*  - [    -0.160543525886456,     0.092689847758649,     0.065788169260628 ] # b*  - [     0.000000000000000,    -0.185379695517298,     0.065788169260628 ] # c*unit_cell:  lattice:  - [     6.228840400000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.114420200000000,     5.394334030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.200301380000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.728769590000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.937897080000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.148673950000000,  0.851326050000000,  0.738174380000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.148673950000000,  0.297347920000000,  0.738174380000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.702652080000000,  0.851326050000000,  0.738174380000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.184659380000000,  0.369318750000000,  0.928492290000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.184659380000000,  0.815340620000000,  0.928492290000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.630681250000000,  0.815340620000000,  0.928492290000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.062102920000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.271230410000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.815340620000000,  0.184659380000000,  0.071507710000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.815340620000000,  0.630681250000000,  0.071507710000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.369318750000000,  0.184659380000000,  0.071507710000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.851326050000000,  0.702652080000000,  0.261825620000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.851326050000000,  0.148673950000000,  0.261825620000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.297347920000000,  0.148673950000000,  0.261825620000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.395436250000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.604563750000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 19    coordinates: [  0.482007290000000,  0.517992710000000,  0.404841050000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.482007290000000,  0.964014580000000,  0.404841050000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 21    coordinates: [  0.035985420000000,  0.517992710000000,  0.404841050000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.517992710000000,  0.035985420000000,  0.595158950000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 23    coordinates: [  0.517992710000000,  0.482007290000000,  0.595158950000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.964014580000000,  0.482007290000000,  0.595158950000000 ]    mass: 15.999400    reduced_to: 8  - symbol: Ca # 25    coordinates: [  0.333333330000000,  0.666666670000000,  0.811214800000000 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.855451860000000 ]    mass: 40.078000    reduced_to: 26  - symbol: Ca # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.144548140000000 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 28    coordinates: [  0.666666670000000,  0.333333330000000,  0.188785200000000 ]    mass: 40.078000    reduced_to: 26  - symbol: Ca # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.477881470000000 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.522118530000000 ]    mass: 40.078000    reduced_to: 26  - symbol: Pt # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 31  - symbol: Pt # 32    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 32  - symbol: Pt # 33    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 33  - symbol: Pt # 34    coordinates: [  0.166666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 195.084000    reduced_to: 31  - symbol: Pt # 35    coordinates: [  0.666666670000000,  0.833333330000000,  0.333333330000000 ]    mass: 195.084000    reduced_to: 32  - symbol: Pt # 36    coordinates: [  0.166666670000000,  0.833333330000000,  0.333333330000000 ]    mass: 195.084000    reduced_to: 33  - symbol: Pt # 37    coordinates: [  0.833333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 195.084000    reduced_to: 31  - symbol: Pt # 38    coordinates: [  0.333333330000000,  0.166666670000000,  0.666666670000000 ]    mass: 195.084000    reduced_to: 32  - symbol: Pt # 39    coordinates: [  0.833333330000000,  0.166666670000000,  0.666666670000000 ]    mass: 195.084000    reduced_to: 33supercell:  lattice:  - [     6.228840400000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.114420200000000,     5.394334030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.200301380000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.728769590000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.937897080000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.148673950000000,  0.851326050000000,  0.738174380000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.148673950000000,  0.297347920000000,  0.738174380000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.702652080000000,  0.851326050000000,  0.738174380000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.184659380000000,  0.369318750000000,  0.928492290000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.184659380000000,  0.815340620000000,  0.928492290000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.630681250000000,  0.815340620000000,  0.928492290000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.062102920000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.271230410000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.815340620000000,  0.184659380000000,  0.071507710000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.815340620000000,  0.630681250000000,  0.071507710000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.369318750000000,  0.184659380000000,  0.071507710000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.851326050000000,  0.702652080000000,  0.261825620000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.851326050000000,  0.148673950000000,  0.261825620000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.297347920000000,  0.148673950000000,  0.261825620000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.395436250000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.604563750000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 19    coordinates: [  0.482007290000000,  0.517992710000000,  0.404841050000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.482007290000000,  0.964014580000000,  0.404841050000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 21    coordinates: [  0.035985420000000,  0.517992710000000,  0.404841050000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.517992710000000,  0.035985420000000,  0.595158950000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 23    coordinates: [  0.517992710000000,  0.482007290000000,  0.595158950000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.964014580000000,  0.482007290000000,  0.595158950000000 ]    mass: 15.999400    reduced_to: 8  - symbol: Ca # 25    coordinates: [  0.333333330000000,  0.666666670000000,  0.811214800000000 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.855451860000000 ]    mass: 40.078000    reduced_to: 26  - symbol: Ca # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.144548140000000 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 28    coordinates: [  0.666666670000000,  0.333333330000000,  0.188785200000000 ]    mass: 40.078000    reduced_to: 26  - symbol: Ca # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.477881470000000 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.522118530000000 ]    mass: 40.078000    reduced_to: 26  - symbol: Pt # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 31  - symbol: Pt # 32    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 32  - symbol: Pt # 33    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 33  - symbol: Pt # 34    coordinates: [  0.166666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 195.084000    reduced_to: 31  - symbol: Pt # 35    coordinates: [  0.666666670000000,  0.833333330000000,  0.333333330000000 ]    mass: 195.084000    reduced_to: 32  - symbol: Pt # 36    coordinates: [  0.166666670000000,  0.833333330000000,  0.333333330000000 ]    mass: 195.084000    reduced_to: 33  - symbol: Pt # 37    coordinates: [  0.833333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 195.084000    reduced_to: 31  - symbol: Pt # 38    coordinates: [  0.333333330000000,  0.166666670000000,  0.666666670000000 ]    mass: 195.084000    reduced_to: 32  - symbol: Pt # 39    coordinates: [  0.833333330000000,  0.166666670000000,  0.666666670000000 ]    mass: 195.084000    reduced_to: 33displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1648037900000000,  0.0016495000000000,  0.0021273900000000 ]  - 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