# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/16ce4b80-b82e-4f56-a8af-dbe5dbb222d2/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 PtO2 / P6_3mc (186) / materials id 7868](https://mdr.nims.go.jp/datasets/9d6d5985-c9ea-404b-a452-d49fb0f0154b)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P6_3mc"  number: 186  Hall_symbol: "P 6c -2c"supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.123079100000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.561539550000000,     2.704665840000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.876971970000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.104942530000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.604942530000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.395058520000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.895058520000000 ]    mass: 15.999400  - symbol: Pt # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.499998950000000 ]    mass: 195.084000  - symbol: Pt # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.999998950000000 ]    mass: 195.084000  reciprocal_lattice: # without 2pi  - [     0.320196821143595,     0.184865720787156,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.369731441574313,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.112651025978175 ] # c*unit_cell:  lattice:  - [     3.123079100000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.561539550000000,     2.704665840000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.876971970000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.104942530000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.604942530000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.395058520000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.895058520000000 ]    mass: 15.999400    reduced_to: 4  - symbol: Pt # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.499998950000000 ]    mass: 195.084000    reduced_to: 5  - symbol: Pt # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.999998950000000 ]    mass: 195.084000    reduced_to: 6supercell:  lattice:  - [     9.369237300000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.684618650000000,     8.113997520000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.753943939999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.052471265000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.052471265000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.052471265000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.052471265000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.052471265000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.052471265000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.052471265000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.052471265000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.052471265000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.552471265000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.333333333333333,  0.000000000000000,  0.552471265000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.666666666666667,  0.000000000000000,  0.552471265000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.333333333333333,  0.552471265000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.333333333333333,  0.333333333333333,  0.552471265000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 15    coordinates: [  0.666666666666667,  0.333333333333333,  0.552471265000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.666666666666667,  0.552471265000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 17    coordinates: [  0.333333333333333,  0.666666666666667,  0.552471265000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.666666666666667,  0.666666666666667,  0.552471265000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.302471265000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.333333333333333,  0.000000000000000,  0.302471265000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.666666666666667,  0.000000000000000,  0.302471265000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.333333333333333,  0.302471265000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 23    coordinates: [  0.333333333333333,  0.333333333333333,  0.302471265000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 24    coordinates: [  0.666666666666667,  0.333333333333333,  0.302471265000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.666666666666667,  0.302471265000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 26    coordinates: [  0.333333333333333,  0.666666666666667,  0.302471265000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 27    coordinates: [  0.666666666666667,  0.666666666666667,  0.302471265000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.802471265000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 29    coordinates: [  0.333333333333333,  0.000000000000000,  0.802471265000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 30    coordinates: [  0.666666666666667,  0.000000000000000,  0.802471265000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.333333333333333,  0.802471265000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.333333333333333,  0.333333333333333,  0.802471265000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 33    coordinates: [  0.666666666666667,  0.333333333333333,  0.802471265000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.666666666666667,  0.802471265000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 35    coordinates: [  0.333333333333333,  0.666666666666667,  0.802471265000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 36    coordinates: [  0.666666666666667,  0.666666666666667,  0.802471265000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 37    coordinates: [  0.111111110000000,  0.222222223333333,  0.197529260000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.444444443333333,  0.222222223333333,  0.197529260000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.777777776666667,  0.222222223333333,  0.197529260000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.111111110000000,  0.555555556666667,  0.197529260000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.444444443333333,  0.555555556666667,  0.197529260000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 42    coordinates: [  0.777777776666667,  0.555555556666667,  0.197529260000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 43    coordinates: [  0.111111110000000,  0.888888890000000,  0.197529260000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 44    coordinates: [  0.444444443333333,  0.888888890000000,  0.197529260000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 45    coordinates: [  0.777777776666667,  0.888888890000000,  0.197529260000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 46    coordinates: [  0.111111110000000,  0.222222223333333,  0.697529260000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 47    coordinates: [  0.444444443333333,  0.222222223333333,  0.697529260000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 48    coordinates: [  0.777777776666667,  0.222222223333333,  0.697529260000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 49    coordinates: [  0.111111110000000,  0.555555556666667,  0.697529260000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 50    coordinates: [  0.444444443333333,  0.555555556666667,  0.697529260000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 51    coordinates: [  0.777777776666667,  0.555555556666667,  0.697529260000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 52    coordinates: [  0.111111110000000,  0.888888890000000,  0.697529260000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 53    coordinates: [  0.444444443333333,  0.888888890000000,  0.697529260000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 54    coordinates: [  0.777777776666667,  0.888888890000000,  0.697529260000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 55    coordinates: [  0.222222223333333,  0.111111110000000,  0.447529260000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.555555556666667,  0.111111110000000,  0.447529260000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.888888890000000,  0.111111110000000,  0.447529260000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.222222223333333,  0.444444443333333,  0.447529260000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 59    coordinates: [  0.555555556666667,  0.444444443333333,  0.447529260000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 60    coordinates: [  0.888888890000000,  0.444444443333333,  0.447529260000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 61    coordinates: [  0.222222223333333,  0.777777776666667,  0.447529260000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 62    coordinates: [  0.555555556666667,  0.777777776666667,  0.447529260000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 63    coordinates: [  0.888888890000000,  0.777777776666667,  0.447529260000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 64    coordinates: [  0.222222223333333,  0.111111110000000,  0.947529260000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 65    coordinates: [  0.555555556666667,  0.111111110000000,  0.947529260000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 66    coordinates: [  0.888888890000000,  0.111111110000000,  0.947529260000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 67    coordinates: [  0.222222223333333,  0.444444443333333,  0.947529260000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 68    coordinates: [  0.555555556666667,  0.444444443333333,  0.947529260000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 69    coordinates: [  0.888888890000000,  0.444444443333333,  0.947529260000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 70    coordinates: [  0.222222223333333,  0.777777776666667,  0.947529260000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 71    coordinates: [  0.555555556666667,  0.777777776666667,  0.947529260000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 72    coordinates: [  0.888888890000000,  0.777777776666667,  0.947529260000000 ]    mass: 15.999400    reduced_to: 55  - symbol: Pt # 73    coordinates: [  0.222222223333333,  0.111111110000000,  0.249999475000000 ]    mass: 195.084000    reduced_to: 73  - symbol: Pt # 74    coordinates: [  0.555555556666667,  0.111111110000000,  0.249999475000000 ]    mass: 195.084000    reduced_to: 73  - symbol: Pt # 75    coordinates: [  0.888888890000000,  0.111111110000000,  0.249999475000000 ]    mass: 195.084000    reduced_to: 73  - symbol: Pt # 76    coordinates: [  0.222222223333333,  0.444444443333333,  0.249999475000000 ]    mass: 195.084000    reduced_to: 73  - symbol: Pt # 77    coordinates: [  0.555555556666667,  0.444444443333333,  0.249999475000000 ]    mass: 195.084000    reduced_to: 73  - symbol: Pt # 78    coordinates: [  0.888888890000000,  0.444444443333333,  0.249999475000000 ]    mass: 195.084000    reduced_to: 73  - symbol: Pt # 79    coordinates: [  0.222222223333333,  0.777777776666667,  0.249999475000000 ]    mass: 195.084000    reduced_to: 73  - symbol: Pt # 80    coordinates: [  0.555555556666667,  0.777777776666667,  0.249999475000000 ]    mass: 195.084000    reduced_to: 73  - symbol: Pt # 81    coordinates: [  0.888888890000000,  0.777777776666667,  0.249999475000000 ]    mass: 195.084000    reduced_to: 73  - symbol: Pt # 82    coordinates: [  0.222222223333333,  0.111111110000000,  0.749999475000000 ]    mass: 195.084000    reduced_to: 73  - symbol: Pt # 83    coordinates: [  0.555555556666667,  0.111111110000000,  0.749999475000000 ]    mass: 195.084000    reduced_to: 73  - symbol: Pt # 84    coordinates: [  0.888888890000000,  0.111111110000000,  0.749999475000000 ]    mass: 195.084000    reduced_to: 73  - symbol: Pt # 85    coordinates: [  0.222222223333333,  0.444444443333333,  0.749999475000000 ]    mass: 195.084000    reduced_to: 73  - symbol: Pt # 86    coordinates: [  0.555555556666667,  0.444444443333333,  0.749999475000000 ]    mass: 195.084000    reduced_to: 73  - symbol: Pt # 87    coordinates: [  0.888888890000000,  0.444444443333333,  0.749999475000000 ]    mass: 195.084000    reduced_to: 73  - symbol: Pt # 88    coordinates: [  0.222222223333333,  0.777777776666667,  0.749999475000000 ]    mass: 195.084000    reduced_to: 73  - symbol: Pt # 89    coordinates: [  0.555555556666667,  0.777777776666667,  0.749999475000000 ]    mass: 195.084000    reduced_to: 73  - symbol: Pt # 90    coordinates: [  0.888888890000000,  0.777777776666667,  0.749999475000000 ]    mass: 195.084000    reduced_to: 73  - symbol: Pt # 91    coordinates: [  0.111111110000000,  0.222222223333333,  0.499999475000000 ]    mass: 195.084000    reduced_to: 91  - symbol: Pt # 92    coordinates: [  0.444444443333333,  0.222222223333333,  0.499999475000000 ]    mass: 195.084000    reduced_to: 91  - symbol: Pt # 93    coordinates: [  0.777777776666667,  0.222222223333333,  0.499999475000000 ]    mass: 195.084000    reduced_to: 91  - symbol: Pt # 94    coordinates: [  0.111111110000000,  0.555555556666667,  0.499999475000000 ]    mass: 195.084000    reduced_to: 91  - symbol: Pt # 95    coordinates: [  0.444444443333333,  0.555555556666667,  0.499999475000000 ]    mass: 195.084000    reduced_to: 91  - symbol: Pt # 96    coordinates: [  0.777777776666667,  0.555555556666667,  0.499999475000000 ]    mass: 195.084000    reduced_to: 91  - symbol: Pt # 97    coordinates: [  0.111111110000000,  0.888888890000000,  0.499999475000000 ]    mass: 195.084000    reduced_to: 91  - symbol: Pt # 98    coordinates: [  0.444444443333333,  0.888888890000000,  0.499999475000000 ]    mass: 195.084000    reduced_to: 91  - symbol: Pt # 99    coordinates: [  0.777777776666667,  0.888888890000000,  0.499999475000000 ]    mass: 195.084000    reduced_to: 91  - symbol: Pt # 100    coordinates: [  0.111111110000000,  0.222222223333333,  0.999999475000000 ]    mass: 195.084000    reduced_to: 91  - symbol: Pt # 101    coordinates: [  0.444444443333333,  0.222222223333333,  0.999999475000000 ]    mass: 195.084000    reduced_to: 91  - symbol: Pt # 102    coordinates: [  0.777777776666667,  0.222222223333333,  0.999999475000000 ]    mass: 195.084000    reduced_to: 91  - symbol: Pt # 103    coordinates: [  0.111111110000000,  0.555555556666667,  0.999999475000000 ]    mass: 195.084000    reduced_to: 91  - symbol: Pt # 104    coordinates: [  0.444444443333333,  0.555555556666667,  0.999999475000000 ]    mass: 195.084000    reduced_to: 91  - symbol: Pt # 105    coordinates: [  0.777777776666667,  0.555555556666667,  0.999999475000000 ]    mass: 195.084000    reduced_to: 91  - symbol: Pt # 106    coordinates: [  0.111111110000000,  0.888888890000000,  0.999999475000000 ]    mass: 195.084000    reduced_to: 91  - symbol: Pt # 107    coordinates: [  0.444444443333333,  0.888888890000000,  0.999999475000000 ]    mass: 195.084000    reduced_to: 91  - symbol: Pt # 108    coordinates: [  0.777777776666667,  0.888888890000000,  0.999999475000000 ]    mass: 195.084000    reduced_to: 91born_effective_charge:- # 1 (O)  - [ -2.056547270000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.056547270000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.359394160000000 ]- # 2 (O)  - [ -2.056547270000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.056547270000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.359394160000000 ]- # 3 (O)  - [ -2.019254830000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.019254830000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.361189410000000 ]- # 4 (O)  - [ -2.019254830000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.019254830000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.361189410000000 ]- # 5 (Pt)  - [  4.075802100000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.075802110000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.720583580000000 ]- # 6 (Pt)  - [  4.075802107499999,  0.000000004330127,  0.000000000000000 ]  - [  0.000000004330127,  4.075802102500000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.720583580000000 ]dielectric_constant:  - [  9.845088609999999,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  9.845088609999999,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.217943900000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1762184900000000,  0.0016317500000000,  0.0029713300000000 ]  - [   0.0047608100000000, -0.0012971200000000, -0.0002185800000000 ]  - [   0.0047382700000000,  0.0013090000000000,  0.0018437800000000 ]  - [   0.0006242100000000, -0.0036729900000000,  0.0027153900000000 ]  - [   0.0006404300000000,  0.0036884300000000, -0.0010813200000000 ]  - [  -0.0000587900000000, -0.0000006900000000,  0.0008152400000000 ]  - [   0.0006264700000000, -0.0010987100000000,  0.0017071600000000 ]  - [  -0.0000585200000000,  0.0000006200000000,  0.0008121700000000 ]  - [   0.0006374900000000,  0.0010489500000000, -0.0000276400000000 ]  - [   0.0000010400000000,  0.0000000900000000,  0.0008342000000000 ]  - [   0.0000077100000000,  0.0000014700000000,  0.0008217900000000 ]  - [  -0.0000086500000000,  0.0000008500000000,  0.0008186800000000 ]  - [  -0.0000055700000000,  0.0000068700000000,  0.0008224000000000 ]  - [   0.0000044600000000,  0.0000065800000000,  0.0008223900000000 ]  - [   0.0000003300000000,  0.0000002000000000,  0.0008167400000000 ]  - [   0.0000025500000000, -0.0000080000000000,  0.0008210000000000 ]  - 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